 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.12.13  14:36:44
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=  16 cores,    1 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 


 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: findsym-output                          
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =       11
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.527  0.849  0.899-   5 1.12  12 1.45   9 1.47  10 1.48
   2  0.153  0.154  0.155-   6 1.12  11 1.45  10 1.47   9 1.48
   3  0.653  0.477  0.155-   7 1.12  10 1.45  11 1.47  12 1.48
   4  0.027  0.526  0.899-   8 1.12   9 1.45  12 1.47  11 1.48
   5  0.500  0.844  0.689-   1 1.12
   6  0.332  0.160  0.365-   2 1.12
   7  0.832  0.681  0.365-   3 1.12
   8  0.999  0.322  0.689-   4 1.12
   9  0.167  0.848  0.916-   4 1.45   1 1.47   2 1.48
  10  0.776  0.155  0.138-   3 1.45   2 1.47   1 1.48
  11  0.276  0.459  0.138-   2 1.45   3 1.47   4 1.48
  12  0.667  0.544  0.916-   1 1.45   4 1.47   3 1.48
 
  LATTYP: Found a triclinic cell.
 ALAT       =     7.9014800826
 B/A-ratio  =     0.5063728284
 C/A-ratio  =     0.5452713484
 COS(alpha) =     0.0000408795
 COS(beta)  =     0.2727055441
 COS(gamma) =     0.7552001114
  
  Lattice vectors:
  
 A1 = (   5.9671986389,  -2.1545334903,  -4.7099801845)
 A2 = (   4.0010948181,   0.0000000000,   0.0000000000)
 A3 = (   0.0001761274,  -4.3084506953,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     36 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000 -0.000000 -0.000000      2.000000
  0.500000 -0.000000 -0.000000      1.000000
  0.000000  0.250000 -0.000000      2.000000
  0.250000  0.250000  0.000000      2.000000
  0.500000  0.250000 -0.000000      2.000000
 -0.250000  0.250000  0.000000      2.000000
  0.000000  0.500000 -0.000000      1.000000
  0.250000  0.500000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.250000      2.000000
  0.250000 -0.000000  0.250000      2.000000
  0.500000 -0.000000  0.250000      2.000000
 -0.250000  0.000000  0.250000      2.000000
  0.000000  0.250000  0.250000      2.000000
  0.250000  0.250000  0.250000      2.000000
  0.500000  0.250000  0.250000      2.000000
 -0.250000  0.250000  0.250000      2.000000
  0.000000  0.500000  0.250000      2.000000
  0.250000  0.500000  0.250000      2.000000
  0.500000  0.500000  0.250000      2.000000
 -0.250000  0.500000  0.250000      2.000000
  0.000000 -0.250000  0.250000      2.000000
  0.250000 -0.250000  0.250000      2.000000
  0.500000 -0.250000  0.250000      2.000000
 -0.250000 -0.250000  0.250000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.250000 -0.000000  0.500000      2.000000
  0.500000 -0.000000  0.500000      1.000000
  0.000000  0.250000  0.500000      2.000000
  0.250000  0.250000  0.500000      2.000000
  0.500000  0.250000  0.500000      2.000000
 -0.250000  0.250000  0.500000      2.000000
  0.000000  0.500000  0.500000      1.000000
  0.250000  0.500000  0.500000      2.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.062483  0.000003  0.026081      2.000000
  0.124966  0.000005  0.052163      1.000000
  0.000000  0.058025  0.026536      2.000000
  0.062483  0.058028  0.052617      2.000000
  0.124966  0.058031  0.078698      2.000000
 -0.062483  0.058023  0.000454      2.000000
  0.000000  0.116051  0.053071      1.000000
  0.062483  0.116054  0.079152      2.000000
  0.124966  0.116056  0.105234      1.000000
  0.000000  0.000000  0.053079      2.000000
  0.062483  0.000003  0.079160      2.000000
  0.124966  0.000005  0.105241      2.000000
 -0.062483 -0.000003  0.026997      2.000000
  0.000000  0.058025  0.079614      2.000000
  0.062483  0.058028  0.105696      2.000000
  0.124966  0.058031  0.131777      2.000000
 -0.062483  0.058023  0.053533      2.000000
  0.000000  0.116051  0.106150      2.000000
  0.062483  0.116054  0.132231      2.000000
  0.124966  0.116056  0.158313      2.000000
 -0.062483  0.116048  0.080069      2.000000
  0.000000 -0.058025  0.026543      2.000000
  0.062483 -0.058023  0.052624      2.000000
  0.124966 -0.058020  0.078706      2.000000
 -0.062483 -0.058028  0.000462      2.000000
  0.000000  0.000000  0.106158      1.000000
  0.062483  0.000003  0.132239      2.000000
  0.124966  0.000005  0.158320      1.000000
  0.000000  0.058025  0.132693      2.000000
  0.062483  0.058028  0.158774      2.000000
  0.124966  0.058031  0.184856      2.000000
 -0.062483  0.058023  0.106612      2.000000
  0.000000  0.116051  0.159229      1.000000
  0.062483  0.116054  0.185310      2.000000
  0.124966  0.116056  0.211391      1.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found     64 k-points in 1st BZ
 the following     64 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.01562500   1 t-inv F
  0.250000 -0.000000 -0.000000    0.01562500   2 t-inv F
  0.500000 -0.000000 -0.000000    0.01562500   3 t-inv F
  0.000000  0.250000 -0.000000    0.01562500   4 t-inv F
  0.250000  0.250000  0.000000    0.01562500   5 t-inv F
  0.500000  0.250000 -0.000000    0.01562500   6 t-inv F
 -0.250000  0.250000  0.000000    0.01562500   7 t-inv F
  0.000000  0.500000 -0.000000    0.01562500   8 t-inv F
  0.250000  0.500000  0.000000    0.01562500   9 t-inv F
  0.500000  0.500000  0.000000    0.01562500  10 t-inv F
  0.000000  0.000000  0.250000    0.01562500  11 t-inv F
  0.250000 -0.000000  0.250000    0.01562500  12 t-inv F
  0.500000 -0.000000  0.250000    0.01562500  13 t-inv F
 -0.250000  0.000000  0.250000    0.01562500  14 t-inv F
  0.000000  0.250000  0.250000    0.01562500  15 t-inv F
  0.250000  0.250000  0.250000    0.01562500  16 t-inv F
  0.500000  0.250000  0.250000    0.01562500  17 t-inv F
 -0.250000  0.250000  0.250000    0.01562500  18 t-inv F
  0.000000  0.500000  0.250000    0.01562500  19 t-inv F
  0.250000  0.500000  0.250000    0.01562500  20 t-inv F
  0.500000  0.500000  0.250000    0.01562500  21 t-inv F
 -0.250000  0.500000  0.250000    0.01562500  22 t-inv F
  0.000000 -0.250000  0.250000    0.01562500  23 t-inv F
  0.250000 -0.250000  0.250000    0.01562500  24 t-inv F
  0.500000 -0.250000  0.250000    0.01562500  25 t-inv F
 -0.250000 -0.250000  0.250000    0.01562500  26 t-inv F
  0.000000  0.000000  0.500000    0.01562500  27 t-inv F
  0.250000 -0.000000  0.500000    0.01562500  28 t-inv F
  0.500000 -0.000000  0.500000    0.01562500  29 t-inv F
  0.000000  0.250000  0.500000    0.01562500  30 t-inv F
  0.250000  0.250000  0.500000    0.01562500  31 t-inv F
  0.500000  0.250000  0.500000    0.01562500  32 t-inv F
 -0.250000  0.250000  0.500000    0.01562500  33 t-inv F
  0.000000  0.500000  0.500000    0.01562500  34 t-inv F
  0.250000  0.500000  0.500000    0.01562500  35 t-inv F
  0.500000  0.500000  0.500000    0.01562500  36 t-inv F
 -0.250000  0.000000  0.000000    0.01562500   2 t-inv T
  0.000000 -0.250000  0.000000    0.01562500   4 t-inv T
 -0.250000 -0.250000 -0.000000    0.01562500   5 t-inv T
 -0.500000 -0.250000  0.000000    0.01562500   6 t-inv T
  0.250000 -0.250000 -0.000000    0.01562500   7 t-inv T
 -0.250000 -0.500000 -0.000000    0.01562500   9 t-inv T
  0.000000  0.000000 -0.250000    0.01562500  11 t-inv T
 -0.250000  0.000000 -0.250000    0.01562500  12 t-inv T
 -0.500000  0.000000 -0.250000    0.01562500  13 t-inv T
  0.250000 -0.000000 -0.250000    0.01562500  14 t-inv T
  0.000000 -0.250000 -0.250000    0.01562500  15 t-inv T
 -0.250000 -0.250000 -0.250000    0.01562500  16 t-inv T
 -0.500000 -0.250000 -0.250000    0.01562500  17 t-inv T
  0.250000 -0.250000 -0.250000    0.01562500  18 t-inv T
  0.000000 -0.500000 -0.250000    0.01562500  19 t-inv T
 -0.250000 -0.500000 -0.250000    0.01562500  20 t-inv T
 -0.500000 -0.500000 -0.250000    0.01562500  21 t-inv T
  0.250000 -0.500000 -0.250000    0.01562500  22 t-inv T
  0.000000  0.250000 -0.250000    0.01562500  23 t-inv T
 -0.250000  0.250000 -0.250000    0.01562500  24 t-inv T
 -0.500000  0.250000 -0.250000    0.01562500  25 t-inv T
  0.250000  0.250000 -0.250000    0.01562500  26 t-inv T
 -0.250000  0.000000 -0.500000    0.01562500  28 t-inv T
  0.000000 -0.250000 -0.500000    0.01562500  30 t-inv T
 -0.250000 -0.250000 -0.500000    0.01562500  31 t-inv T
 -0.500000 -0.250000 -0.500000    0.01562500  32 t-inv T
  0.250000 -0.250000 -0.500000    0.01562500  33 t-inv T
 -0.250000 -0.500000 -0.500000    0.01562500  35 t-inv T


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =     36   k-points in BZ     NKDIM =     64   number of bands    NBANDS=     27
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  86400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  13293
   dimension x,y,z NGX =    40 NGY =   40 NGZ =   54
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  108
   support grid    NGXF=    80 NGYF=   80 NGZF=  108
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.62, 15.43, 16.21 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.24, 30.87, 32.41 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   9.23  9.94 12.78*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.1E-02   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      3    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.1000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.366E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      40.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     53    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.93E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       6.77        45.66
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.292970  2.443359 22.745834  1.671772
  Thomas-Fermi vector in A             =   2.424645
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    B3    GGA type
   LEXCH   =    11    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=normal    Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    short range full HF, long range fraction AEXX
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=     F  apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    0.2000 exact exchange contribution
   HFSCREEN=    0.0000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.0000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =    0.0000 spherical cutoff for potential kernel
   ALDAX   =    0.8000 LDA exchange part
   AGGAX   =    0.7200 GGA exchange part
   ALDAC   =    0.1900 LDA correlation
   AGGAC   =    0.8100 GGA correlation
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
   NBANDSGWLOW=     1    first orbital included in HF term
   NBLOCK_FOCK=    64    blocking factor in FOCK_ACC
 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



--------------------------------------------------------------------------------------------------------


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            7
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      800.00
  volume of cell :       81.19
      direct lattice vectors                 reciprocal lattice vectors
     4.001094818  0.000000000  0.000000000     0.249931593  0.000010217  0.104325162
    -0.000176127  4.308450695  0.000000000     0.000000000  0.232101995  0.106142374
    -1.965927693 -2.153917205  4.709980185     0.000000000  0.000000000  0.212315118

  length of vectors
     4.001094818  4.308450699  5.539688110     0.270831203  0.255220570  0.212315118


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      800.00
  volume of cell :       81.19
      direct lattice vectors                 reciprocal lattice vectors
     4.001094818  0.000000000  0.000000000     0.249931593  0.000010217  0.104325162
    -0.000176127  4.308450695  0.000000000     0.000000000  0.232101995  0.106142374
    -1.965927693 -2.153917205  4.709980185     0.000000000  0.000000000  0.212315118

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.016
   0.06248290  0.00000255  0.02608129       0.031
   0.12496580  0.00000511  0.05216258       0.016
   0.00000000  0.05802550  0.02653559       0.031
   0.06248290  0.05802805  0.05261688       0.031
   0.12496580  0.05803061  0.07869817       0.031
  -0.06248290  0.05802294  0.00045430       0.031
   0.00000000  0.11605100  0.05307119       0.016
   0.06248290  0.11605355  0.07915248       0.031
   0.12496580  0.11605611  0.10523377       0.016
   0.00000000  0.00000000  0.05307878       0.031
   0.06248290  0.00000255  0.07916007       0.031
   0.12496580  0.00000511  0.10524136       0.031
  -0.06248290 -0.00000255  0.02699749       0.031
   0.00000000  0.05802550  0.07961437       0.031
   0.06248290  0.05802805  0.10569566       0.031
   0.12496580  0.05803061  0.13177695       0.031
  -0.06248290  0.05802294  0.05353308       0.031
   0.00000000  0.11605100  0.10614997       0.031
   0.06248290  0.11605355  0.13223126       0.031
   0.12496580  0.11605611  0.15831255       0.031
  -0.06248290  0.11604844  0.08006868       0.031
   0.00000000 -0.05802550  0.02654319       0.031
   0.06248290 -0.05802294  0.05262448       0.031
   0.12496580 -0.05802039  0.07870577       0.031
  -0.06248290 -0.05802805  0.00046190       0.031
   0.00000000  0.00000000  0.10615756       0.016
   0.06248290  0.00000255  0.13223885       0.031
   0.12496580  0.00000511  0.15832014       0.016
   0.00000000  0.05802550  0.13269315       0.031
   0.06248290  0.05802805  0.15877444       0.031
   0.12496580  0.05803061  0.18485573       0.031
  -0.06248290  0.05802294  0.10661186       0.031
   0.00000000  0.11605100  0.15922875       0.016
   0.06248290  0.11605355  0.18531004       0.031
   0.12496580  0.11605611  0.21139133       0.016
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.016
   0.25000000 -0.00000000 -0.00000000       0.031
   0.50000000 -0.00000000 -0.00000000       0.016
   0.00000000  0.25000000 -0.00000000       0.031
   0.25000000  0.25000000  0.00000000       0.031
   0.50000000  0.25000000 -0.00000000       0.031
  -0.25000000  0.25000000  0.00000000       0.031
   0.00000000  0.50000000 -0.00000000       0.016
   0.25000000  0.50000000  0.00000000       0.031
   0.50000000  0.50000000  0.00000000       0.016
   0.00000000  0.00000000  0.25000000       0.031
   0.25000000 -0.00000000  0.25000000       0.031
   0.50000000 -0.00000000  0.25000000       0.031
  -0.25000000  0.00000000  0.25000000       0.031
   0.00000000  0.25000000  0.25000000       0.031
   0.25000000  0.25000000  0.25000000       0.031
   0.50000000  0.25000000  0.25000000       0.031
  -0.25000000  0.25000000  0.25000000       0.031
   0.00000000  0.50000000  0.25000000       0.031
   0.25000000  0.50000000  0.25000000       0.031
   0.50000000  0.50000000  0.25000000       0.031
  -0.25000000  0.50000000  0.25000000       0.031
   0.00000000 -0.25000000  0.25000000       0.031
   0.25000000 -0.25000000  0.25000000       0.031
   0.50000000 -0.25000000  0.25000000       0.031
  -0.25000000 -0.25000000  0.25000000       0.031
   0.00000000  0.00000000  0.50000000       0.016
   0.25000000 -0.00000000  0.50000000       0.031
   0.50000000 -0.00000000  0.50000000       0.016
   0.00000000  0.25000000  0.50000000       0.031
   0.25000000  0.25000000  0.50000000       0.031
   0.50000000  0.25000000  0.50000000       0.031
  -0.25000000  0.25000000  0.50000000       0.031
   0.00000000  0.50000000  0.50000000       0.016
   0.25000000  0.50000000  0.50000000       0.031
   0.50000000  0.50000000  0.50000000       0.016
 
 position of ions in fractional coordinates (direct lattice) 
   0.52675998  0.84921998  0.89892000
   0.15260000  0.15372001  0.15491000
   0.65254003  0.47714999  0.15485001
   0.02662000  0.52565002  0.89870000
   0.49989000  0.84366000  0.68902999
   0.33243999  0.15976000  0.36498001
   0.83216000  0.68137997  0.36480999
   0.99943000  0.32159001  0.68855000
   0.16742000  0.84785998  0.91600001
   0.77649999  0.15505999  0.13788000
   0.27634999  0.45863000  0.13759001
   0.66734999  0.54411000  0.91591001
 
 position of ions in cartesian coordinates  (Angst):
   0.34025534  1.72262315  4.23389539
   0.30599816  0.32863176  0.72962302
   2.30636657  1.72224313  0.72934046
  -1.66036265  0.32901182  4.23285919
   0.64537555  2.15075395  3.24531761
   0.61257147 -0.09781865  1.71904862
   2.61224098  2.14992151  1.71824782
   2.64511805 -0.09752500  3.24305683
  -1.13107582  1.67997474  4.31434189
   2.83576066  0.37108624  0.64941205
   0.83512974  1.67962724  0.64804620
   0.86942192  0.37147679  4.31391798
 


--------------------------------------------------------------------------------------------------------


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    4169
 k-point  2 :   0.2500-0.0000-0.0000  plane waves:    4161
 k-point  3 :   0.5000-0.0000-0.0000  plane waves:    4160
 k-point  4 :   0.0000 0.2500-0.0000  plane waves:    4170
 k-point  5 :   0.2500 0.2500 0.0000  plane waves:    4176
 k-point  6 :   0.5000 0.2500-0.0000  plane waves:    4173
 k-point  7 :  -0.2500 0.2500 0.0000  plane waves:    4171
 k-point  8 :   0.0000 0.5000-0.0000  plane waves:    4160
 k-point  9 :   0.2500 0.5000 0.0000  plane waves:    4170
 k-point 10 :   0.5000 0.5000 0.0000  plane waves:    4206
 k-point 11 :   0.0000 0.0000 0.2500  plane waves:    4166
 k-point 12 :   0.2500-0.0000 0.2500  plane waves:    4171
 k-point 13 :   0.5000-0.0000 0.2500  plane waves:    4154
 k-point 14 :  -0.2500 0.0000 0.2500  plane waves:    4163
 k-point 15 :   0.0000 0.2500 0.2500  plane waves:    4181
 k-point 16 :   0.2500 0.2500 0.2500  plane waves:    4163
 k-point 17 :   0.5000 0.2500 0.2500  plane waves:    4178
 k-point 18 :  -0.2500 0.2500 0.2500  plane waves:    4170
 k-point 19 :   0.0000 0.5000 0.2500  plane waves:    4170
 k-point 20 :   0.2500 0.5000 0.2500  plane waves:    4172
 k-point 21 :   0.5000 0.5000 0.2500  plane waves:    4184
 k-point 22 :  -0.2500 0.5000 0.2500  plane waves:    4171
 k-point 23 :   0.0000-0.2500 0.2500  plane waves:    4170
 k-point 24 :   0.2500-0.2500 0.2500  plane waves:    4176
 k-point 25 :   0.5000-0.2500 0.2500  plane waves:    4173
 k-point 26 :  -0.2500-0.2500 0.2500  plane waves:    4169
 k-point 27 :   0.0000 0.0000 0.5000  plane waves:    4174
 k-point 28 :   0.2500-0.0000 0.5000  plane waves:    4174
 k-point 29 :   0.5000-0.0000 0.5000  plane waves:    4142
 k-point 30 :   0.0000 0.2500 0.5000  plane waves:    4181
 k-point 31 :   0.2500 0.2500 0.5000  plane waves:    4170
 k-point 32 :   0.5000 0.2500 0.5000  plane waves:    4178
 k-point 33 :  -0.2500 0.2500 0.5000  plane waves:    4163
 k-point 34 :   0.0000 0.5000 0.5000  plane waves:    4160
 k-point 35 :   0.2500 0.5000 0.5000  plane waves:    4168
 k-point 36 :   0.5000 0.5000 0.5000  plane waves:    4206

 maximum and minimum number of plane-waves per node :       288      232

 maximum number of plane-waves:      4206
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   10   IZMAX=   12
   IXMIN=   -9   IYMIN=  -10   IZMIN=  -13


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 28; NGY = 30; NGZ = 40

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   0.874 (default was   0.699)
       energy cutoff for augmentation   3200.0
 for species   2 augmentation radius   0.650 (default was   0.520)
       energy cutoff for augmentation   3200.0
 for species   3 augmentation radius   0.886 (default was   0.709)
       energy cutoff for augmentation   3200.0

 real space projection operators:
  total allocation   :        796.71 KBytes
  max/ min on nodes  :         66.94         21.94

 Maximum index for augmentation-charges in exchange          131
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    51496. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2102. kBytes
   fftplans  :       1817. kBytes
   grid      :       3064. kBytes
   one-center:          3. kBytes
   HF        :          4. kBytes
   nonlr-proj:        325. kBytes
   wavefun   :      14181. kBytes
 
     INWAV:  cpu time    0.2201: real time    0.2211
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 25
  (NGX  = 80   NGY  = 80   NGZ  =108)
  gives a total of   9025 points

 initial charge density was supplied:
 number of electron      40.0000001 magnetization 
 charge density for first step will be calculated from the start-wavefunctions


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges          889 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 initial charge from wavefunction
    FEWALD:  cpu time    0.0002: real time    0.0002


--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.0974
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.4283: real time   98.6920
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0706: real time    0.0708
    --------------------------------------------
      LOOP:  cpu time   98.6046: real time   98.8694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9496982E+02  (-0.9031073E-01)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4026504 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -748.10337761
  -exchange      EXHF   =        91.48298408
  -V(xc)+E(xc)   XCENC  =       119.83916999
  PAW double counting   =      3572.24234038    -3581.80177831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -275.67714175
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.96981967 eV

  energy without entropy =      -94.96981967  energy(sigma->0) =      -94.96981967
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.0984
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   98.8224: real time   99.0808
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0699: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   98.9948: real time   99.2536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6962791E-01  (-0.5016337E-01)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4083549 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -750.39740266
  -exchange      EXHF   =        91.66159800
  -V(xc)+E(xc)   XCENC  =       119.99331073
  PAW double counting   =      3562.23036791    -3571.81742042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -273.75788470
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.03944758 eV

  energy without entropy =      -95.03944758  energy(sigma->0) =      -95.03944758
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.0969
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.6917: real time   98.9478
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0700: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   98.8640: real time   99.1205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3719843E-01  (-0.2273851E-01)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4099353 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.62662877
  -exchange      EXHF   =        91.79353825
  -V(xc)+E(xc)   XCENC  =       120.09116243
  PAW double counting   =      3560.18998567    -3569.79275848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.77992868
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.07664601 eV

  energy without entropy =      -95.07664601  energy(sigma->0) =      -95.07664601
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.0972
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.5666: real time   98.8196
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0699: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   98.7388: real time   98.9922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1737742E-01  (-0.1067517E-01)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4101355 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.66079265
  -exchange      EXHF   =        91.84732984
  -V(xc)+E(xc)   XCENC  =       120.11208393
  PAW double counting   =      3565.38972004    -3574.99410823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.83623992
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.09402343 eV

  energy without entropy =      -95.09402343  energy(sigma->0) =      -95.09402343
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.0970
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.6199: real time   98.8789
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0701: real time    0.0704
    --------------------------------------------
      LOOP:  cpu time   98.7922: real time   99.0517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8136534E-02  (-0.4711455E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4109240 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.49017971
  -exchange      EXHF   =        91.86470540
  -V(xc)+E(xc)   XCENC  =       120.10652035
  PAW double counting   =      3570.62858833    -3580.23131826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -273.02845964
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10215996 eV

  energy without entropy =      -95.10215996  energy(sigma->0) =      -95.10215996
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0967
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.4271: real time   98.6812
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0698: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.5993: real time   98.8538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3685596E-02  (-0.2181914E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4121255 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.63735621
  -exchange      EXHF   =        91.87894715
  -V(xc)+E(xc)   XCENC  =       120.10953056
  PAW double counting   =      3571.90242498    -3581.50705021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.90032539
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10584556 eV

  energy without entropy =      -95.10584556  energy(sigma->0) =      -95.10584556
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.0967
    SETDIJ:  cpu time    0.0053: real time    0.0053
    TRIAL :  cpu time   98.5200: real time   98.7746
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0699: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   98.6925: real time   98.9475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1753177E-02  (-0.1053301E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4130427 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.87559603
  -exchange      EXHF   =        91.89247276
  -V(xc)+E(xc)   XCENC  =       120.11830710
  PAW double counting   =      3571.12806059    -3580.73648237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.68234436
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10759874 eV

  energy without entropy =      -95.10759874  energy(sigma->0) =      -95.10759874
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.0969
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.4822: real time   98.7370
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.6545: real time   98.9098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8687570E-03  (-0.5430960E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4134750 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.98871332
  -exchange      EXHF   =        91.90097963
  -V(xc)+E(xc)   XCENC  =       120.12410859
  PAW double counting   =      3570.70005013    -3580.31122592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58165017
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10846750 eV

  energy without entropy =      -95.10846750  energy(sigma->0) =      -95.10846750
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0967
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   98.5475: real time   98.8033
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0700: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   98.7201: real time   98.9762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4574416E-03  (-0.2896344E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4136220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.98846794
  -exchange      EXHF   =        91.90484125
  -V(xc)+E(xc)   XCENC  =       120.12581406
  PAW double counting   =      3571.20967175    -3580.82190108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58686655
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10892494 eV

  energy without entropy =      -95.10892494  energy(sigma->0) =      -95.10892494
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0968
    SETDIJ:  cpu time    0.0053: real time    0.0053
    TRIAL :  cpu time   98.6138: real time   98.8683
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0703: real time    0.0705
    --------------------------------------------
      LOOP:  cpu time   98.7868: real time   99.0417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2484975E-03  (-0.1584636E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4137255 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.97033714
  -exchange      EXHF   =        91.90684015
  -V(xc)+E(xc)   XCENC  =       120.12624076
  PAW double counting   =      3572.03617262    -3581.64860288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.60747051
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10917343 eV

  energy without entropy =      -95.10917343  energy(sigma->0) =      -95.10917343
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.0968
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   98.4618: real time   98.7150
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0703: real time    0.0706
    --------------------------------------------
      LOOP:  cpu time   98.6348: real time   98.8884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1392899E-03  (-0.9195438E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4138489 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.97384177
  -exchange      EXHF   =        91.90846462
  -V(xc)+E(xc)   XCENC  =       120.12693447
  PAW double counting   =      3572.54103894    -3582.15365867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.60623388
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10931272 eV

  energy without entropy =      -95.10931272  energy(sigma->0) =      -95.10931272
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.0976
    SETDIJ:  cpu time    0.0043: real time    0.0043
    TRIAL :  cpu time   98.5265: real time   98.8360
    CORREC:  cpu time    0.0003: real time    0.0019
    CHARGE:  cpu time    0.0699: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   98.6990: real time   99.0107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8268984E-04  (-0.5697489E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4139605 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.98530988
  -exchange      EXHF   =        91.90972981
  -V(xc)+E(xc)   XCENC  =       120.12765018
  PAW double counting   =      3572.67410150    -3582.28704569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.59650489
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10939541 eV

  energy without entropy =      -95.10939541  energy(sigma->0) =      -95.10939541
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.0969
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   98.7016: real time   99.0099
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0700: real time    0.0702
    --------------------------------------------
      LOOP:  cpu time   98.8728: real time   99.1830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5218175E-04  (-0.3752635E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4140391 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.99150937
  -exchange      EXHF   =        91.91054015
  -V(xc)+E(xc)   XCENC  =       120.12805376
  PAW double counting   =      3572.64856746    -3582.26181940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.59126377
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10944760 eV

  energy without entropy =      -95.10944760  energy(sigma->0) =      -95.10944760
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.0967
    SETDIJ:  cpu time    0.0051: real time    0.0052
    TRIAL :  cpu time   98.2992: real time   98.6660
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0699: real time    0.0702
    --------------------------------------------
      LOOP:  cpu time   98.4716: real time   98.8389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3490836E-04  (-0.2615700E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4140928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.99288641
  -exchange      EXHF   =        91.91105136
  -V(xc)+E(xc)   XCENC  =       120.12822285
  PAW double counting   =      3572.62391966    -3582.23738162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.59039191
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10948250 eV

  energy without entropy =      -95.10948250  energy(sigma->0) =      -95.10948250
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.0973
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.8923: real time   99.5962
    CORREC:  cpu time    0.0005: real time    0.0336
    CHARGE:  cpu time    0.0762: real time    0.0764
    --------------------------------------------
      LOOP:  cpu time   99.0713: real time   99.8087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2465440E-04  (-0.1909763E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4141334 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.99367642
  -exchange      EXHF   =        91.91143468
  -V(xc)+E(xc)   XCENC  =       120.12833603
  PAW double counting   =      3572.63193397    -3582.24553487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58998412
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10950716 eV

  energy without entropy =      -95.10950716  energy(sigma->0) =      -95.10950716
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1016
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   98.4580: real time   98.8440
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0701: real time    0.0703
    --------------------------------------------
      LOOP:  cpu time   98.6312: real time   99.0382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1818182E-04  (-0.1447289E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4141659 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.99482857
  -exchange      EXHF   =        91.91173736
  -V(xc)+E(xc)   XCENC  =       120.12843811
  PAW double counting   =      3572.65442194    -3582.26812646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58915128
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10952534 eV

  energy without entropy =      -95.10952534  energy(sigma->0) =      -95.10952534
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.0964
    SETDIJ:  cpu time    0.0055: real time    0.0055
    TRIAL :  cpu time   98.7037: real time   99.0396
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0699: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   98.8761: real time   99.2126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1388326E-04  (-0.1137177E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4141922 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.99582530
  -exchange      EXHF   =        91.91196481
  -V(xc)+E(xc)   XCENC  =       120.12851673
  PAW double counting   =      3572.67799221    -3582.29177892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58839232
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10953922 eV

  energy without entropy =      -95.10953922  energy(sigma->0) =      -95.10953922
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.0972
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.4006: real time   98.7815
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.5727: real time   98.9543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1096807E-04  (-0.9421596E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4142137 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.99645636
  -exchange      EXHF   =        91.91213144
  -V(xc)+E(xc)   XCENC  =       120.12856905
  PAW double counting   =      3572.69905435    -3582.31290635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58792589
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10955019 eV

  energy without entropy =      -95.10955019  energy(sigma->0) =      -95.10955019
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.0972
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.8412: real time   99.1766
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   99.0135: real time   99.3495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9118303E-05  (-0.8180609E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4142320 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.99692397
  -exchange      EXHF   =        91.91226133
  -V(xc)+E(xc)   XCENC  =       120.12860677
  PAW double counting   =      3572.71696714    -3582.33087222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58758193
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10955931 eV

  energy without entropy =      -95.10955931  energy(sigma->0) =      -95.10955931
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.0965
    SETDIJ:  cpu time    0.0052: real time    0.0053
    TRIAL :  cpu time   98.0054: real time   98.3427
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0701: real time    0.0703
    --------------------------------------------
      LOOP:  cpu time   98.1779: real time   98.5157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7931046E-05  (-0.7268301E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4142480 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.99739261
  -exchange      EXHF   =        91.91237179
  -V(xc)+E(xc)   XCENC  =       120.12863918
  PAW double counting   =      3572.73143329    -3582.34538379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58721866
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10956724 eV

  energy without entropy =      -95.10956724  energy(sigma->0) =      -95.10956724
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.0966
    SETDIJ:  cpu time    0.0054: real time    0.0054
    TRIAL :  cpu time   98.5038: real time   98.8392
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0700: real time    0.0702
    --------------------------------------------
      LOOP:  cpu time   98.6764: real time   99.0123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7051452E-05  (-0.6549409E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4142625 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.99785807
  -exchange      EXHF   =        91.91246970
  -V(xc)+E(xc)   XCENC  =       120.12866826
  PAW double counting   =      3572.74276595    -3582.35675673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58684698
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10957429 eV

  energy without entropy =      -95.10957429  energy(sigma->0) =      -95.10957429
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.0965
    SETDIJ:  cpu time    0.0054: real time    0.0054
    TRIAL :  cpu time   98.0804: real time   98.4090
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0701: real time    0.0703
    --------------------------------------------
      LOOP:  cpu time   98.2531: real time   98.5821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6354101E-05  (-0.5928231E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4142759 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.99829467
  -exchange      EXHF   =        91.91255856
  -V(xc)+E(xc)   XCENC  =       120.12869440
  PAW double counting   =      3572.75183445    -3582.36586185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58649511
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10958065 eV

  energy without entropy =      -95.10958065  energy(sigma->0) =      -95.10958065
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.0965
    SETDIJ:  cpu time    0.0053: real time    0.0053
    TRIAL :  cpu time   98.2506: real time   98.5803
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.4228: real time   98.7530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5749890E-05  (-0.5463180E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4142885 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.99870762
  -exchange      EXHF   =        91.91264098
  -V(xc)+E(xc)   XCENC  =       120.12871858
  PAW double counting   =      3572.75953090    -3582.37359211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58616070
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10958640 eV

  energy without entropy =      -95.10958640  energy(sigma->0) =      -95.10958640
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.0964
    SETDIJ:  cpu time    0.0053: real time    0.0054
    TRIAL :  cpu time   98.0469: real time   98.3817
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0699: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   98.2192: real time   98.5545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5294135E-05  (-0.5026956E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4143006 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.99911301
  -exchange      EXHF   =        91.91271973
  -V(xc)+E(xc)   XCENC  =       120.12874184
  PAW double counting   =      3572.76663616    -3582.38072942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58583054
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10959169 eV

  energy without entropy =      -95.10959169  energy(sigma->0) =      -95.10959169
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.0964
    SETDIJ:  cpu time    0.0055: real time    0.0055
    TRIAL :  cpu time   98.8164: real time   99.1513
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.9885: real time   99.3239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4866479E-05  (-0.4690109E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4143124 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.99950393
  -exchange      EXHF   =        91.91279527
  -V(xc)+E(xc)   XCENC  =       120.12876405
  PAW double counting   =      3572.77356706    -3582.38769096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58551161
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10959656 eV

  energy without entropy =      -95.10959656  energy(sigma->0) =      -95.10959656
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.0966
    SETDIJ:  cpu time    0.0057: real time    0.0057
    TRIAL :  cpu time   97.9593: real time   98.2881
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.1318: real time   98.4611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4533108E-05  (-0.4334751E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4143238 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.99989139
  -exchange      EXHF   =        91.91286938
  -V(xc)+E(xc)   XCENC  =       120.12878592
  PAW double counting   =      3572.78040368    -3582.39455744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58519480
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10960109 eV

  energy without entropy =      -95.10960109  energy(sigma->0) =      -95.10960109
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0063: real time    0.0063
    TRIAL :  cpu time   98.5131: real time   98.8375
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.6855: real time   99.0104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4182818E-05  (-0.4034181E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4143351 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00026730
  -exchange      EXHF   =        91.91294169
  -V(xc)+E(xc)   XCENC  =       120.12880716
  PAW double counting   =      3572.78708354    -3582.40126638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58488755
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10960527 eV

  energy without entropy =      -95.10960527  energy(sigma->0) =      -95.10960527
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0064: real time    0.0064
    TRIAL :  cpu time   98.0071: real time   98.3185
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.1793: real time   98.4913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3884386E-05  (-0.3718001E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4143461 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00064407
  -exchange      EXHF   =        91.91301342
  -V(xc)+E(xc)   XCENC  =       120.12882839
  PAW double counting   =      3572.79356459    -3582.40777609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58457897
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10960916 eV

  energy without entropy =      -95.10960916  energy(sigma->0) =      -95.10960916
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.0967
    SETDIJ:  cpu time    0.0056: real time    0.0056
    TRIAL :  cpu time   98.3979: real time   98.7075
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.5703: real time   98.8804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3571480E-05  (-0.3416651E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4143570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00100377
  -exchange      EXHF   =        91.91308361
  -V(xc)+E(xc)   XCENC  =       120.12884880
  PAW double counting   =      3572.79993035    -3582.41417003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58428525
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10961273 eV

  energy without entropy =      -95.10961273  energy(sigma->0) =      -95.10961273
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0064: real time    0.0064
    TRIAL :  cpu time   98.0771: real time   98.3850
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.2495: real time   98.5579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3271977E-05  (-0.3110724E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4143676 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00138029
  -exchange      EXHF   =        91.91315378
  -V(xc)+E(xc)   XCENC  =       120.12886993
  PAW double counting   =      3572.80601846    -3582.42028591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58397553
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10961600 eV

  energy without entropy =      -95.10961600  energy(sigma->0) =      -95.10961600
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0063: real time    0.0063
    TRIAL :  cpu time   98.2746: real time   98.5889
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4470: real time   98.7617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2957321E-05  (-0.2854968E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4143779 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00169015
  -exchange      EXHF   =        91.91322023
  -V(xc)+E(xc)   XCENC  =       120.12888802
  PAW double counting   =      3572.81222259    -3582.42651725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58372597
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10961896 eV

  energy without entropy =      -95.10961896  energy(sigma->0) =      -95.10961896
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0063: real time    0.0063
    TRIAL :  cpu time   98.0103: real time   98.3298
    CORREC:  cpu time    0.0002: real time    0.0017
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.1826: real time   98.5041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2616849E-05  (-0.2854485E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4143878 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00213685
  -exchange      EXHF   =        91.91329100
  -V(xc)+E(xc)   XCENC  =       120.12891213
  PAW double counting   =      3572.81757325    -3582.43189455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58335013
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10962157 eV

  energy without entropy =      -95.10962157  energy(sigma->0) =      -95.10962157
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.2886: real time   98.5993
    CORREC:  cpu time    0.0003: real time    0.0019
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4593: real time   98.7739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1988533E-05  (-0.4758974E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4143977 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00219152
  -exchange      EXHF   =        91.91334407
  -V(xc)+E(xc)   XCENC  =       120.12891888
  PAW double counting   =      3572.82424408    -3582.43859047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58333216
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10962356 eV

  energy without entropy =      -95.10962356  energy(sigma->0) =      -95.10962356
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0046: real time    0.0047
    TRIAL :  cpu time   97.8276: real time   98.1360
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   97.9984: real time   98.3091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2301119E-06  (-0.1554026E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144044 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00311591
  -exchange      EXHF   =        91.91342845
  -V(xc)+E(xc)   XCENC  =       120.12896310
  PAW double counting   =      3572.82681822    -3582.44119041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58251081
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10962379 eV

  energy without entropy =      -95.10962379  energy(sigma->0) =      -95.10962379
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0062: real time    0.0063
    TRIAL :  cpu time   98.3423: real time   98.6631
    CORREC:  cpu time    0.0003: real time    0.0023
    CHARGE:  cpu time    0.0697: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.5147: real time   98.8381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6607380E-05  (-0.6331670E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144181 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00189150
  -exchange      EXHF   =        91.91342806
  -V(xc)+E(xc)   XCENC  =       120.12891686
  PAW double counting   =      3572.83731553    -3582.45170431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58366540
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10961719 eV

  energy without entropy =      -95.10961719  energy(sigma->0) =      -95.10961719
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.0966
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   97.8163: real time   98.3305
    CORREC:  cpu time    0.0002: real time    0.0017
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   97.9870: real time   98.5049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3064705E-04  (-0.2452206E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144106 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00524151
  -exchange      EXHF   =        91.91358473
  -V(xc)+E(xc)   XCENC  =       120.12905516
  PAW double counting   =      3572.82943082    -3582.44385667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58054264
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10958654 eV

  energy without entropy =      -95.10958654  energy(sigma->0) =      -95.10958654
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.0964
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   98.2282: real time   98.5535
    CORREC:  cpu time    0.0002: real time    0.0017
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.3987: real time   98.7277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1163630E-03  (-0.8928564E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144487 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.99855754
  -exchange      EXHF   =        91.91339429
  -V(xc)+E(xc)   XCENC  =       120.12880578
  PAW double counting   =      3572.86125908    -3582.47565857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58669679
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10947018 eV

  energy without entropy =      -95.10947018  energy(sigma->0) =      -95.10947018
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   98.0096: real time   98.3415
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.1798: real time   98.5138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3872712E-03  (-0.2946204E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144003 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00992436
  -exchange      EXHF   =        91.91376218
  -V(xc)+E(xc)   XCENC  =       120.12922812
  PAW double counting   =      3572.80698760    -3582.42150204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.57561796
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10908290 eV

  energy without entropy =      -95.10908290  energy(sigma->0) =      -95.10908290
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0056: real time    0.0057
    TRIAL :  cpu time   98.2494: real time   98.5636
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4211: real time   98.7359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1113856E-02  (-0.8514833E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144921 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.98794800
  -exchange      EXHF   =        91.91305233
  -V(xc)+E(xc)   XCENC  =       120.12845066
  PAW double counting   =      3572.94245028    -3582.55678994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.59516794
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10796905 eV

  energy without entropy =      -95.10796905  energy(sigma->0) =      -95.10796905
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0967
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   97.7864: real time   98.0969
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   97.9580: real time   98.2690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2679005E-02  (-0.2126221E-01)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4143941 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00852484
  -exchange      EXHF   =        91.91347810
  -V(xc)+E(xc)   XCENC  =       120.12916663
  PAW double counting   =      3572.71450439    -3582.32915344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.57274445
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10529004 eV

  energy without entropy =      -95.10529004  energy(sigma->0) =      -95.10529004
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.2063: real time   98.5264
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.3771: real time   98.6977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5458179E-02  (-0.4571905E-01)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4145151 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.96745524
  -exchange      EXHF   =        91.91193484
  -V(xc)+E(xc)   XCENC  =       120.12770068
  PAW double counting   =      3573.17407572    -3582.78830952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.60576190
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.09983186 eV

  energy without entropy =      -95.09983186  energy(sigma->0) =      -95.09983186
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0962
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   97.8260: real time   98.1536
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   97.9963: real time   98.3248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8661660E-02  (-0.8054252E-01)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4143767 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.97485333
  -exchange      EXHF   =        91.91143415
  -V(xc)+E(xc)   XCENC  =       120.12797483
  PAW double counting   =      3572.54053111    -3582.15520509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58903544
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.09117020 eV

  energy without entropy =      -95.09117020  energy(sigma->0) =      -95.09117020
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.2254: real time   98.5429
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.3958: real time   98.7138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8484522E-02  (-0.1089076E+00)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144622 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.93557292
  -exchange      EXHF   =        91.90963152
  -V(xc)+E(xc)   XCENC  =       120.12626661
  PAW double counting   =      3573.46278817    -3583.07692877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.61685386
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.08268568 eV

  energy without entropy =      -95.08268568  energy(sigma->0) =      -95.08268568
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.0967
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   97.9112: real time   98.2381
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.0817: real time   98.4092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3248027E-02  (-0.1144714E+00)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4143174 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.95061117
  -exchange      EXHF   =        91.90988212
  -V(xc)+E(xc)   XCENC  =       120.12710470
  PAW double counting   =      3572.39356162    -3582.00813169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.59922680
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.07943765 eV

  energy without entropy =      -95.07943765  energy(sigma->0) =      -95.07943765
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.0789: real time   98.3929
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.2494: real time   98.5639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3139810E-02  (-0.9689299E-01)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144656 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.92288099
  -exchange      EXHF   =        91.90902127
  -V(xc)+E(xc)   XCENC  =       120.12549402
  PAW double counting   =      3573.41251762    -3583.02663873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.62807422
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.08257747 eV

  energy without entropy =      -95.08257747  energy(sigma->0) =      -95.08257747
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   97.9150: real time   98.2304
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.0856: real time   98.4016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8822783E-02  (-0.5824739E-01)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4143936 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00649861
  -exchange      EXHF   =        91.91253954
  -V(xc)+E(xc)   XCENC  =       120.12906204
  PAW double counting   =      3572.49119762    -3582.10590802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.55977639
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.09140025 eV

  energy without entropy =      -95.09140025  energy(sigma->0) =      -95.09140025
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0045: real time    0.0046
    TRIAL :  cpu time   98.2909: real time   98.6146
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.4613: real time   98.7856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1136663E-01  (-0.1772513E-01)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4145169 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.97648083
  -exchange      EXHF   =        91.91230550
  -V(xc)+E(xc)   XCENC  =       120.12776263
  PAW double counting   =      3573.06031967    -3582.67464213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.60001529
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10276688 eV

  energy without entropy =      -95.10276688  energy(sigma->0) =      -95.10276688
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   97.8379: real time   98.1665
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.0086: real time   98.3376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5949495E-02  (-0.1711001E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144663 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.04503328
  -exchange      EXHF   =        91.91491388
  -V(xc)+E(xc)   XCENC  =       120.13040250
  PAW double counting   =      3572.86225349    -3582.47703988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.54219664
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10871638 eV

  energy without entropy =      -95.10871638  energy(sigma->0) =      -95.10871638
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.2758: real time   98.6010
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4465: real time   98.7721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4598452E-03  (-0.1461840E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144835 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00006581
  -exchange      EXHF   =        91.91366196
  -V(xc)+E(xc)   XCENC  =       120.12888618
  PAW double counting   =      3572.86028298    -3582.47481091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58511418
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10917622 eV

  energy without entropy =      -95.10917622  energy(sigma->0) =      -95.10917622
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   97.9258: real time   98.2529
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.0961: real time   98.4238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1605900E-03  (-0.6566289E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.01499650
  -exchange      EXHF   =        91.91412364
  -V(xc)+E(xc)   XCENC  =       120.12941088
  PAW double counting   =      3572.90446204    -3582.51908072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.57123971
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10933681 eV

  energy without entropy =      -95.10933681  energy(sigma->0) =      -95.10933681
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  51)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.1153: real time   99.3341
    CORREC:  cpu time    0.0005: real time    0.0339
    CHARGE:  cpu time    0.0767: real time    0.0769
    --------------------------------------------
      LOOP:  cpu time   98.2932: real time   99.5460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2468362E-03  (-0.1393796E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144749 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00243570
  -exchange      EXHF   =        91.91373535
  -V(xc)+E(xc)   XCENC  =       120.12893247
  PAW double counting   =      3572.87715272    -3582.49171134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58324072
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10958365 eV

  energy without entropy =      -95.10958365  energy(sigma->0) =      -95.10958365
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  52)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.0977
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   97.9333: real time   98.2734
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.1019: real time   98.4539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2162187E-06  (-0.1308799E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144635 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.01068880
  -exchange      EXHF   =        91.91403893
  -V(xc)+E(xc)   XCENC  =       120.12924730
  PAW double counting   =      3572.88237823    -3582.49695892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.57558374
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10958343 eV

  energy without entropy =      -95.10958343  energy(sigma->0) =      -95.10958343
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  53)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0964
    SETDIJ:  cpu time    0.0043: real time    0.0043
    TRIAL :  cpu time   98.2116: real time   98.5611
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.3823: real time   98.7324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3701213E-04  (-0.3848345E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144791 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -751.99881802
  -exchange      EXHF   =        91.91370578
  -V(xc)+E(xc)   XCENC  =       120.12886127
  PAW double counting   =      3572.87576496    -3582.49029396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58682403
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10962044 eV

  energy without entropy =      -95.10962044  energy(sigma->0) =      -95.10962044
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  54)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   97.9039: real time   98.2374
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.0746: real time   98.4085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4170792E-05  (-0.3078901E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144706 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00962385
  -exchange      EXHF   =        91.91402568
  -V(xc)+E(xc)   XCENC  =       120.12923175
  PAW double counting   =      3572.87642574    -3582.49102043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.57664708
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10962461 eV

  energy without entropy =      -95.10962461  energy(sigma->0) =      -95.10962461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  55)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0960
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.2462: real time   98.6023
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4168: real time   98.7735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5405369E-05  (-0.1623805E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144796 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00161339
  -exchange      EXHF   =        91.91379879
  -V(xc)+E(xc)   XCENC  =       120.12895560
  PAW double counting   =      3572.87365104    -3582.48820165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58420397
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10963002 eV

  energy without entropy =      -95.10963002  energy(sigma->0) =      -95.10963002
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  56)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0961
    SETDIJ:  cpu time    0.0097: real time    0.0097
    TRIAL :  cpu time   97.7963: real time   98.1054
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   97.9722: real time   98.2835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1626697E-05  (-0.1208959E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144748 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00773346
  -exchange      EXHF   =        91.91398709
  -V(xc)+E(xc)   XCENC  =       120.12917783
  PAW double counting   =      3572.87144144    -3582.48603613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.57845199
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10963165 eV

  energy without entropy =      -95.10963165  energy(sigma->0) =      -95.10963165
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  57)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.2598: real time   98.5698
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.4303: real time   98.7408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8255972E-06  (-0.9416903E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144797 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00279239
  -exchange      EXHF   =        91.91384320
  -V(xc)+E(xc)   XCENC  =       120.12899978
  PAW double counting   =      3572.87252950    -3582.48709473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58310139
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10963247 eV

  energy without entropy =      -95.10963247  energy(sigma->0) =      -95.10963247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   97.9044: real time   98.2123
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.0751: real time   98.3835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9160140E-06  (-0.6712774E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144772 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00702283
  -exchange      EXHF   =        91.91397573
  -V(xc)+E(xc)   XCENC  =       120.12915586
  PAW double counting   =      3572.87131677    -3582.48591036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.57913213
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10963339 eV

  energy without entropy =      -95.10963339  energy(sigma->0) =      -95.10963339
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.1389: real time   98.4477
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.3095: real time   98.6189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2236120E-06  (-0.5493310E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144801 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00363375
  -exchange      EXHF   =        91.91387490
  -V(xc)+E(xc)   XCENC  =       120.12902950
  PAW double counting   =      3572.87232837    -3582.48690217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58231403
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10963361 eV

  energy without entropy =      -95.10963361  energy(sigma->0) =      -95.10963361
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  60)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   97.9659: real time   98.2748
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.1364: real time   98.4460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6748501E-06  (-0.3478515E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144788 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00643751
  -exchange      EXHF   =        91.91396528
  -V(xc)+E(xc)   XCENC  =       120.12913509
  PAW double counting   =      3572.87204635    -3582.48663863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.57968843
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10963429 eV

  energy without entropy =      -95.10963429  energy(sigma->0) =      -95.10963429
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  61)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0960
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.2557: real time   98.5617
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4264: real time   98.7329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1534095E-06  (-0.2635052E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144808 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00410051
  -exchange      EXHF   =        91.91389689
  -V(xc)+E(xc)   XCENC  =       120.12904921
  PAW double counting   =      3572.87227338    -3582.48685280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58188417
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10963444 eV

  energy without entropy =      -95.10963444  energy(sigma->0) =      -95.10963444
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  62)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0960
    SETDIJ:  cpu time    0.0046: real time    0.0047
    TRIAL :  cpu time   97.7990: real time   98.1025
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   97.9696: real time   98.2738

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3896080E-06  (-0.1483251E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144801 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00610637
  -exchange      EXHF   =        91.91396220
  -V(xc)+E(xc)   XCENC  =       120.12912423
  PAW double counting   =      3572.87295219    -3582.48754453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58000611
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10963483 eV

  energy without entropy =      -95.10963483  energy(sigma->0) =      -95.10963483
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  63)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.3093: real time   98.6175
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   98.1941: real time   98.5234
    CHARGE:  cpu time    0.0683: real time    0.0685
    --------------------------------------------
      LOOP:  cpu time  196.6729: real time  197.3126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1049345E-06  (-0.9943282E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4144814 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.73563258
  Ewald energy   TEWEN  =     -1045.73550864
  -Hartree energ DENC   =      -752.00452954
  -exchange      EXHF   =        91.91395652
  -V(xc)+E(xc)   XCENC  =       120.12906606
  PAW double counting   =      3572.87295912    -3582.48754355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.58148670
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10963493 eV

  energy without entropy =      -95.10963493  energy(sigma->0) =      -95.10963493
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.1136


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -49.2891       2 -49.2894       3 -49.2896       4 -49.2892       5 -30.3708
       6 -30.3677       7 -30.3687       8 -30.3686       9 -61.0893      10 -61.0901
      11 -61.0890      12 -61.0899
 
 
 
 E-fermi :   3.1337     XC(G=0):  -8.3151     alpha+bet :-10.5783


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.9503      2.00000
      2     -16.2957      2.00000
      3     -15.5626      2.00000
      4     -15.3565      2.00000
      5     -11.8369      2.00000
      6     -10.1345      2.00000
      7      -9.3502      2.00000
      8      -7.7161      2.00000
      9      -7.2591      2.00000
     10      -6.3862      2.00000
     11      -5.6124      2.00000
     12      -5.0659      2.00000
     13      -4.4405      2.00000
     14      -3.5850      2.00000
     15      -2.4367      2.00000
     16      -1.6612      2.00000
     17       0.9991      2.00000
     18       1.7794      2.00000
     19       2.6000      2.00000
     20       2.9096      2.00000
     21       9.8500      0.00000
     22      10.6393      0.00000
     23      10.8471      0.00000
     24      11.7705      0.00000
     25      12.3767      0.00000
     26      12.4998      0.00000
     27      13.6974      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.4911      2.00000
      2     -17.0650      2.00000
      3     -16.0046      2.00000
      4     -15.3927      2.00000
      5     -11.2972      2.00000
      6     -10.6931      2.00000
      7      -9.6888      2.00000
      8      -7.1776      2.00000
      9      -6.7084      2.00000
     10      -5.1231      2.00000
     11      -5.0159      2.00000
     12      -4.5607      2.00000
     13      -4.2093      2.00000
     14      -3.8822      2.00000
     15      -3.1714      2.00000
     16      -2.3377      2.00000
     17       1.2817      2.00000
     18       1.2847      2.00000
     19       1.8865      2.00000
     20       2.4343      2.00000
     21      10.0516      0.00000
     22      11.4313      0.00000
     23      11.6926      0.00000
     24      11.9105      0.00000
     25      12.7110      0.00000
     26      12.7475      0.00000
     27      13.1324      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.1459      2.00000
      2     -19.1453      2.00000
      3     -15.4189      2.00000
      4     -15.4167      2.00000
      5     -11.9163      2.00000
      6     -11.9136      2.00000
      7      -6.8754      2.00000
      8      -6.8725      2.00000
      9      -6.0412      2.00000
     10      -6.0395      2.00000
     11      -4.9854      2.00000
     12      -4.9849      2.00000
     13      -3.2657      2.00000
     14      -3.2643      2.00000
     15      -3.0590      2.00000
     16      -3.0578      2.00000
     17       0.7507      2.00000
     18       0.7563      2.00000
     19       1.7797      2.00000
     20       1.7812      2.00000
     21      10.8343      0.00000
     22      10.8350      0.00000
     23      11.3591      0.00000
     24      11.3611      0.00000
     25      13.0957      0.00000
     26      13.0991      0.00000
     27      13.4976      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.5827      2.00000
      2     -17.8850      2.00000
      3     -15.0826      2.00000
      4     -14.4140      2.00000
      5     -11.7322      2.00000
      6     -11.3140      2.00000
      7      -7.9511      2.00000
      8      -7.7948      2.00000
      9      -7.7058      2.00000
     10      -6.6693      2.00000
     11      -5.5861      2.00000
     12      -4.1379      2.00000
     13      -4.0296      2.00000
     14      -3.2436      2.00000
     15      -3.0769      2.00000
     16      -1.6212      2.00000
     17       0.6824      2.00000
     18       1.6966      2.00000
     19       2.1671      2.00000
     20       2.4987      2.00000
     21       9.2736      0.00000
     22      10.7676      0.00000
     23      11.5345      0.00000
     24      11.7967      0.00000
     25      12.1189      0.00000
     26      12.5694      0.00000
     27      13.1168      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1179      2.00000
      2     -17.5030      2.00000
      3     -16.7595      2.00000
      4     -14.9849      2.00000
      5     -11.7004      2.00000
      6      -9.8719      2.00000
      7      -9.2212      2.00000
      8      -7.0766      2.00000
      9      -6.5766      2.00000
     10      -5.8800      2.00000
     11      -5.6668      2.00000
     12      -4.0571      2.00000
     13      -3.8396      2.00000
     14      -3.3034      2.00000
     15      -3.0460      2.00000
     16      -2.0929      2.00000
     17       0.6438      2.00000
     18       1.2337      2.00000
     19       1.3522      2.00000
     20       2.1943      2.00000
     21       9.6804      0.00000
     22      10.9553      0.00000
     23      11.5546      0.00000
     24      12.1551      0.00000
     25      12.3699      0.00000
     26      12.8503      0.00000
     27      13.3881      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.8140      2.00000
      2     -18.7853      2.00000
      3     -16.3942      2.00000
      4     -16.3621      2.00000
      5     -10.9839      2.00000
      6     -10.8723      2.00000
      7      -7.7769      2.00000
      8      -7.6542      2.00000
      9      -5.5237      2.00000
     10      -5.2667      2.00000
     11      -4.7668      2.00000
     12      -4.6052      2.00000
     13      -3.2873      2.00000
     14      -3.2702      2.00000
     15      -3.1702      2.00000
     16      -3.0136      2.00000
     17       0.4919      2.00000
     18       0.8476      2.00000
     19       0.9619      2.00000
     20       1.5548      2.00000
     21      10.5698      0.00000
     22      10.6642      0.00000
     23      11.4372      0.00000
     24      11.7258      0.00000
     25      12.6577      0.00000
     26      13.0528      0.00000
     27      13.6613      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1396      2.00000
      2     -17.4757      2.00000
      3     -16.7420      2.00000
      4     -14.9839      2.00000
      5     -11.6370      2.00000
      6      -9.9225      2.00000
      7      -9.2649      2.00000
      8      -7.1983      2.00000
      9      -6.4314      2.00000
     10      -5.9332      2.00000
     11      -5.6053      2.00000
     12      -4.1517      2.00000
     13      -3.8550      2.00000
     14      -3.4755      2.00000
     15      -3.0310      2.00000
     16      -2.1500      2.00000
     17       0.9921      2.00000
     18       1.3162      2.00000
     19       1.7158      2.00000
     20       1.7888      2.00000
     21       9.4761      0.00000
     22      11.3138      0.00000
     23      11.4494      0.00000
     24      12.4118      0.00000
     25      12.4422      0.00000
     26      12.9117      0.00000
     27      13.3276      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.5343      2.00000
      2     -19.4980      2.00000
      3     -14.4391      2.00000
      4     -14.4200      2.00000
      5     -11.6852      2.00000
      6     -11.6717      2.00000
      7      -8.4207      2.00000
      8      -8.2740      2.00000
      9      -6.2779      2.00000
     10      -6.1083      2.00000
     11      -5.1350      2.00000
     12      -5.0620      2.00000
     13      -3.9369      2.00000
     14      -3.3413      2.00000
     15      -2.1912      2.00000
     16      -1.9826      2.00000
     17       0.7821      2.00000
     18       1.0450      2.00000
     19       1.7641      2.00000
     20       2.0562      2.00000
     21       9.7045      0.00000
     22      10.9233      0.00000
     23      11.5991      0.00000
     24      11.8369      0.00000
     25      12.2502      0.00000
     26      12.5099      0.00000
     27      13.8028      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.1000      2.00000
      2     -19.0592      2.00000
      3     -15.9016      2.00000
      4     -15.8741      2.00000
      5     -10.8266      2.00000
      6     -10.6798      2.00000
      7      -7.5565      2.00000
      8      -7.4618      2.00000
      9      -6.8755      2.00000
     10      -6.7965      2.00000
     11      -4.7326      2.00000
     12      -4.5272      2.00000
     13      -3.6998      2.00000
     14      -3.1692      2.00000
     15      -2.2584      2.00000
     16      -2.1965      2.00000
     17       0.5055      2.00000
     18       0.6958      2.00000
     19       1.1424      2.00000
     20       1.7141      2.00000
     21      10.0567      0.00000
     22      10.7407      0.00000
     23      11.2031      0.00000
     24      11.9898      0.00000
     25      12.5887      0.00000
     26      12.9740      0.00000
     27      13.5293      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.8286      2.00000
      2     -17.8276      2.00000
      3     -17.7876      2.00000
      4     -17.7865      2.00000
      5      -9.4077      2.00000
      6      -9.4010      2.00000
      7      -9.1835      2.00000
      8      -9.1773      2.00000
      9      -4.5002      2.00000
     10      -4.4961      2.00000
     11      -4.3786      2.00000
     12      -4.3753      2.00000
     13      -3.3589      2.00000
     14      -3.3450      2.00000
     15      -3.3043      2.00000
     16      -3.2891      2.00000
     17       0.2022      2.00000
     18       0.2099      2.00000
     19       0.9180      2.00000
     20       0.9245      2.00000
     21      11.0964      0.00000
     22      11.1060      0.00000
     23      11.6416      0.00000
     24      11.6458      0.00000
     25      12.5984      0.00000
     26      12.6284      0.00000
     27      13.0970      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.9277      2.00000
      2     -16.3535      2.00000
      3     -15.5765      2.00000
      4     -15.3706      2.00000
      5     -11.8360      2.00000
      6     -10.0922      2.00000
      7      -9.4775      2.00000
      8      -7.8614      2.00000
      9      -6.8997      2.00000
     10      -6.3580      2.00000
     11      -5.4244      2.00000
     12      -5.2833      2.00000
     13      -4.0671      2.00000
     14      -3.5622      2.00000
     15      -2.4922      2.00000
     16      -1.6957      2.00000
     17       0.7357      2.00000
     18       1.7634      2.00000
     19       2.2487      2.00000
     20       3.0717      2.00000
     21       9.8316      0.00000
     22      10.3862      0.00000
     23      10.6320      0.00000
     24      10.9704      0.00000
     25      11.9628      0.00000
     26      12.4673      0.00000
     27      14.4228      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4598      2.00000
      2     -17.0890      2.00000
      3     -16.0773      2.00000
      4     -15.4031      2.00000
      5     -11.2303      2.00000
      6     -10.7444      2.00000
      7      -9.6660      2.00000
      8      -7.4703      2.00000
      9      -6.3427      2.00000
     10      -5.0203      2.00000
     11      -4.9407      2.00000
     12      -4.4639      2.00000
     13      -4.0409      2.00000
     14      -4.0267      2.00000
     15      -3.2216      2.00000
     16      -2.0695      2.00000
     17       0.7857      2.00000
     18       1.3022      2.00000
     19       1.4104      2.00000
     20       2.7121      2.00000
     21       9.7755      0.00000
     22      10.7023      0.00000
     23      11.6761      0.00000
     24      11.9991      0.00000
     25      12.4208      0.00000
     26      12.4820      0.00000
     27      13.6187      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.1651      2.00000
      2     -19.1246      2.00000
      3     -15.4437      2.00000
      4     -15.3945      2.00000
      5     -11.9484      2.00000
      6     -11.8840      2.00000
      7      -6.8756      2.00000
      8      -6.8453      2.00000
      9      -6.2723      2.00000
     10      -5.7594      2.00000
     11      -5.1938      2.00000
     12      -4.8436      2.00000
     13      -3.2785      2.00000
     14      -3.2427      2.00000
     15      -3.1114      2.00000
     16      -3.0129      2.00000
     17       0.4886      2.00000
     18       1.1501      2.00000
     19       1.3640      2.00000
     20       2.1113      2.00000
     21      10.2539      0.00000
     22      11.2244      0.00000
     23      11.2955      0.00000
     24      11.4783      0.00000
     25      13.0210      0.00000
     26      13.1527      0.00000
     27      13.3173      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4907      2.00000
      2     -17.0640      2.00000
      3     -16.0056      2.00000
      4     -15.3932      2.00000
      5     -11.3004      2.00000
      6     -10.6955      2.00000
      7      -9.6884      2.00000
      8      -7.1852      2.00000
      9      -6.6980      2.00000
     10      -5.1118      2.00000
     11      -5.0205      2.00000
     12      -4.5530      2.00000
     13      -4.2161      2.00000
     14      -3.8831      2.00000
     15      -3.1694      2.00000
     16      -2.3349      2.00000
     17       1.2765      2.00000
     18       1.2880      2.00000
     19       1.9044      2.00000
     20       2.4181      2.00000
     21      10.0505      0.00000
     22      11.4101      0.00000
     23      11.6699      0.00000
     24      11.9129      0.00000
     25      12.7091      0.00000
     26      12.7386      0.00000
     27      13.1107      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5504      2.00000
      2     -17.9264      2.00000
      3     -15.1009      2.00000
      4     -14.4614      2.00000
      5     -11.7110      2.00000
      6     -11.3762      2.00000
      7      -7.9515      2.00000
      8      -7.7053      2.00000
      9      -7.5883      2.00000
     10      -6.8491      2.00000
     11      -5.0736      2.00000
     12      -4.2074      2.00000
     13      -3.9834      2.00000
     14      -3.2614      2.00000
     15      -3.1571      2.00000
     16      -1.5481      2.00000
     17       0.4088      2.00000
     18       1.6141      2.00000
     19       1.8049      2.00000
     20       2.7503      2.00000
     21       9.5600      0.00000
     22      10.4495      0.00000
     23      10.9946      0.00000
     24      11.3237      0.00000
     25      11.8961      0.00000
     26      12.7431      0.00000
     27      13.6440      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0952      2.00000
      2     -17.5312      2.00000
      3     -16.7752      2.00000
      4     -14.9888      2.00000
      5     -11.7646      2.00000
      6      -9.8208      2.00000
      7      -9.1813      2.00000
      8      -6.8624      2.00000
      9      -6.7686      2.00000
     10      -5.8369      2.00000
     11      -5.7511      2.00000
     12      -3.9326      2.00000
     13      -3.8365      2.00000
     14      -3.1270      2.00000
     15      -3.0934      2.00000
     16      -2.0241      2.00000
     17       0.3265      2.00000
     18       0.9645      2.00000
     19       1.3928      2.00000
     20       2.4086      2.00000
     21       9.7511      0.00000
     22      10.9987      0.00000
     23      11.1877      0.00000
     24      11.6687      0.00000
     25      12.5654      0.00000
     26      12.7346      0.00000
     27      13.4463      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8132      2.00000
      2     -18.7845      2.00000
      3     -16.3952      2.00000
      4     -16.3631      2.00000
      5     -10.9880      2.00000
      6     -10.8765      2.00000
      7      -7.7693      2.00000
      8      -7.6461      2.00000
      9      -5.5321      2.00000
     10      -5.2802      2.00000
     11      -4.7595      2.00000
     12      -4.6027      2.00000
     13      -3.2899      2.00000
     14      -3.2676      2.00000
     15      -3.1615      2.00000
     16      -3.0042      2.00000
     17       0.5015      2.00000
     18       0.8576      2.00000
     19       0.9477      2.00000
     20       1.5397      2.00000
     21      10.5571      0.00000
     22      10.6693      0.00000
     23      11.4423      0.00000
     24      11.7320      0.00000
     25      12.6379      0.00000
     26      13.0582      0.00000
     27      13.6620      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1174      2.00000
      2     -17.5036      2.00000
      3     -16.7580      2.00000
      4     -14.9868      2.00000
      5     -11.7037      2.00000
      6      -9.8700      2.00000
      7      -9.2285      2.00000
      8      -7.0712      2.00000
      9      -6.5806      2.00000
     10      -5.8678      2.00000
     11      -5.6658      2.00000
     12      -4.0476      2.00000
     13      -3.8518      2.00000
     14      -3.2988      2.00000
     15      -3.0471      2.00000
     16      -2.0882      2.00000
     17       0.6342      2.00000
     18       1.2399      2.00000
     19       1.3704      2.00000
     20       2.1734      2.00000
     21       9.6842      0.00000
     22      10.9427      0.00000
     23      11.5480      0.00000
     24      12.1446      0.00000
     25      12.3509      0.00000
     26      12.8809      0.00000
     27      13.4074      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.5398      2.00000
      2     -19.4922      2.00000
      3     -14.4339      2.00000
      4     -14.4257      2.00000
      5     -11.7429      2.00000
      6     -11.6138      2.00000
      7      -8.4334      2.00000
      8      -8.2477      2.00000
      9      -6.2601      2.00000
     10      -6.1494      2.00000
     11      -5.1818      2.00000
     12      -4.9902      2.00000
     13      -3.9738      2.00000
     14      -3.3443      2.00000
     15      -2.2447      2.00000
     16      -1.9121      2.00000
     17       0.9472      2.00000
     18       0.9844      2.00000
     19       1.5508      2.00000
     20       2.1949      2.00000
     21       9.6263      0.00000
     22      11.0226      0.00000
     23      11.4599      0.00000
     24      11.9008      0.00000
     25      12.0412      0.00000
     26      12.7517      0.00000
     27      13.5745      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.1004      2.00000
      2     -19.0587      2.00000
      3     -15.9009      2.00000
      4     -15.8748      2.00000
      5     -10.8294      2.00000
      6     -10.6770      2.00000
      7      -7.5509      2.00000
      8      -7.4669      2.00000
      9      -6.8746      2.00000
     10      -6.7980      2.00000
     11      -4.7351      2.00000
     12      -4.5225      2.00000
     13      -3.7062      2.00000
     14      -3.1652      2.00000
     15      -2.2572      2.00000
     16      -2.1974      2.00000
     17       0.4982      2.00000
     18       0.7047      2.00000
     19       1.1517      2.00000
     20       1.7031      2.00000
     21      10.0547      0.00000
     22      10.7450      0.00000
     23      11.1980      0.00000
     24      11.9922      0.00000
     25      12.5813      0.00000
     26      12.9820      0.00000
     27      13.5706      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.8239      2.00000
      2     -17.8234      2.00000
      3     -17.7919      2.00000
      4     -17.7913      2.00000
      5      -9.3150      2.00000
      6      -9.3145      2.00000
      7      -9.2749      2.00000
      8      -9.2742      2.00000
      9      -4.4973      2.00000
     10      -4.4967      2.00000
     11      -4.3756      2.00000
     12      -4.3750      2.00000
     13      -3.3370      2.00000
     14      -3.3358      2.00000
     15      -3.3109      2.00000
     16      -3.3095      2.00000
     17       0.4355      2.00000
     18       0.4374      2.00000
     19       0.6657      2.00000
     20       0.6664      2.00000
     21      11.2078      0.00000
     22      11.2094      0.00000
     23      11.6417      0.00000
     24      11.6440      0.00000
     25      12.7901      0.00000
     26      12.7947      0.00000
     27      12.9406      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.1000      2.00000
      2     -19.0591      2.00000
      3     -15.9012      2.00000
      4     -15.8746      2.00000
      5     -10.8291      2.00000
      6     -10.6771      2.00000
      7      -7.5511      2.00000
      8      -7.4672      2.00000
      9      -6.8747      2.00000
     10      -6.7977      2.00000
     11      -4.7348      2.00000
     12      -4.5226      2.00000
     13      -3.7061      2.00000
     14      -3.1651      2.00000
     15      -2.2566      2.00000
     16      -2.1985      2.00000
     17       0.4990      2.00000
     18       0.7038      2.00000
     19       1.1511      2.00000
     20       1.7042      2.00000
     21      10.0541      0.00000
     22      10.7452      0.00000
     23      11.1985      0.00000
     24      11.9910      0.00000
     25      12.5797      0.00000
     26      12.9830      0.00000
     27      13.5164      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5827      2.00000
      2     -17.8850      2.00000
      3     -15.0826      2.00000
      4     -14.4140      2.00000
      5     -11.7323      2.00000
      6     -11.3141      2.00000
      7      -7.9497      2.00000
      8      -7.7956      2.00000
      9      -7.7063      2.00000
     10      -6.6695      2.00000
     11      -5.5860      2.00000
     12      -4.1379      2.00000
     13      -4.0300      2.00000
     14      -3.2432      2.00000
     15      -3.0768      2.00000
     16      -1.6213      2.00000
     17       0.6824      2.00000
     18       1.6967      2.00000
     19       2.1671      2.00000
     20       2.4987      2.00000
     21       9.2736      0.00000
     22      10.7682      0.00000
     23      11.5338      0.00000
     24      11.7956      0.00000
     25      12.1186      0.00000
     26      12.5713      0.00000
     27      13.1165      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1180      2.00000
      2     -17.5028      2.00000
      3     -16.7593      2.00000
      4     -14.9855      2.00000
      5     -11.7000      2.00000
      6      -9.8721      2.00000
      7      -9.2216      2.00000
      8      -7.0768      2.00000
      9      -6.5769      2.00000
     10      -5.8799      2.00000
     11      -5.6659      2.00000
     12      -4.0557      2.00000
     13      -3.8390      2.00000
     14      -3.3046      2.00000
     15      -3.0460      2.00000
     16      -2.0934      2.00000
     17       0.6428      2.00000
     18       1.2346      2.00000
     19       1.3517      2.00000
     20       2.1948      2.00000
     21       9.6800      0.00000
     22      10.9540      0.00000
     23      11.5552      0.00000
     24      12.1542      0.00000
     25      12.3719      0.00000
     26      12.8517      0.00000
     27      13.4299      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8139      2.00000
      2     -18.7855      2.00000
      3     -16.3936      2.00000
      4     -16.3627      2.00000
      5     -10.9833      2.00000
      6     -10.8729      2.00000
      7      -7.7779      2.00000
      8      -7.6531      2.00000
      9      -5.5241      2.00000
     10      -5.2663      2.00000
     11      -4.7664      2.00000
     12      -4.6058      2.00000
     13      -3.2869      2.00000
     14      -3.2712      2.00000
     15      -3.1707      2.00000
     16      -3.0124      2.00000
     17       0.4912      2.00000
     18       0.8485      2.00000
     19       0.9610      2.00000
     20       1.5555      2.00000
     21      10.5699      0.00000
     22      10.6645      0.00000
     23      11.4359      0.00000
     24      11.7263      0.00000
     25      12.6567      0.00000
     26      13.0527      0.00000
     27      13.6628      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1396      2.00000
      2     -17.4759      2.00000
      3     -16.7422      2.00000
      4     -14.9834      2.00000
      5     -11.6374      2.00000
      6      -9.9224      2.00000
      7      -9.2643      2.00000
      8      -7.1981      2.00000
      9      -6.4309      2.00000
     10      -5.9325      2.00000
     11      -5.6073      2.00000
     12      -4.1537      2.00000
     13      -3.8554      2.00000
     14      -3.4743      2.00000
     15      -3.0297      2.00000
     16      -2.1498      2.00000
     17       0.9930      2.00000
     18       1.3154      2.00000
     19       1.7164      2.00000
     20       1.7883      2.00000
     21       9.4765      0.00000
     22      11.3156      0.00000
     23      11.4491      0.00000
     24      12.4107      0.00000
     25      12.4400      0.00000
     26      12.9115      0.00000
     27      13.3224      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.9047      2.00000
      2     -16.4113      2.00000
      3     -15.5902      2.00000
      4     -15.3845      2.00000
      5     -11.8354      2.00000
      6     -10.0497      2.00000
      7      -9.5898      2.00000
      8      -7.9261      2.00000
      9      -6.6167      2.00000
     10      -6.3290      2.00000
     11      -5.4376      2.00000
     12      -5.2110      2.00000
     13      -3.7822      2.00000
     14      -3.5349      2.00000
     15      -2.5831      2.00000
     16      -1.7335      2.00000
     17       0.5135      2.00000
     18       1.8821      2.00000
     19       1.9895      2.00000
     20       2.9750      2.00000
     21       9.6484      0.00000
     22      10.0648      0.00000
     23      10.4978      0.00000
     24      10.8763      0.00000
     25      11.4725      0.00000
     26      12.4035      0.00000
     27      14.7737      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.4593      2.00000
      2     -17.0881      2.00000
      3     -16.0784      2.00000
      4     -15.4036      2.00000
      5     -11.2337      2.00000
      6     -10.7467      2.00000
      7      -9.6656      2.00000
      8      -7.4727      2.00000
      9      -6.3377      2.00000
     10      -5.0197      2.00000
     11      -4.9322      2.00000
     12      -4.4545      2.00000
     13      -4.0510      2.00000
     14      -4.0294      2.00000
     15      -3.2190      2.00000
     16      -2.0666      2.00000
     17       0.7804      2.00000
     18       1.3190      2.00000
     19       1.4140      2.00000
     20       2.6959      2.00000
     21       9.7676      0.00000
     22      10.6965      0.00000
     23      11.6658      0.00000
     24      11.9901      0.00000
     25      12.4136      0.00000
     26      12.4829      0.00000
     27      13.5734      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.1448      2.00000
      2     -19.1441      2.00000
      3     -15.4207      2.00000
      4     -15.4185      2.00000
      5     -11.9202      2.00000
      6     -11.9176      2.00000
      7      -6.8633      2.00000
      8      -6.8603      2.00000
      9      -6.0577      2.00000
     10      -6.0555      2.00000
     11      -4.9772      2.00000
     12      -4.9766      2.00000
     13      -3.2538      2.00000
     14      -3.2518      2.00000
     15      -3.0620      2.00000
     16      -3.0599      2.00000
     17       0.7673      2.00000
     18       0.7736      2.00000
     19       1.7597      2.00000
     20       1.7613      2.00000
     21      10.8069      0.00000
     22      10.8101      0.00000
     23      11.3576      0.00000
     24      11.3592      0.00000
     25      13.0858      0.00000
     26      13.0892      0.00000
     27      13.4863      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.5504      2.00000
      2     -17.9264      2.00000
      3     -15.1009      2.00000
      4     -14.4614      2.00000
      5     -11.7110      2.00000
      6     -11.3763      2.00000
      7      -7.9507      2.00000
      8      -7.7051      2.00000
      9      -7.5890      2.00000
     10      -6.8492      2.00000
     11      -5.0735      2.00000
     12      -4.2079      2.00000
     13      -3.9831      2.00000
     14      -3.2606      2.00000
     15      -3.1574      2.00000
     16      -1.5483      2.00000
     17       0.4088      2.00000
     18       1.6145      2.00000
     19       1.8046      2.00000
     20       2.7503      2.00000
     21       9.5600      0.00000
     22      10.4499      0.00000
     23      10.9948      0.00000
     24      11.3229      0.00000
     25      11.8956      0.00000
     26      12.7432      0.00000
     27      13.6449      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1173      2.00000
      2     -17.5038      2.00000
      3     -16.7582      2.00000
      4     -14.9863      2.00000
      5     -11.7043      2.00000
      6      -9.8699      2.00000
      7      -9.2277      2.00000
      8      -7.0711      2.00000
      9      -6.5804      2.00000
     10      -5.8668      2.00000
     11      -5.6679      2.00000
     12      -4.0493      2.00000
     13      -3.8518      2.00000
     14      -3.2994      2.00000
     15      -3.0452      2.00000
     16      -2.0875      2.00000
     17       0.6351      2.00000
     18       1.2393      2.00000
     19       1.3708      2.00000
     20       2.1727      2.00000
     21       9.6847      0.00000
     22      10.9432      0.00000
     23      11.5472      0.00000
     24      12.1444      0.00000
     25      12.3506      0.00000
     26      12.8825      0.00000
     27      13.3951      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.8131      2.00000
      2     -18.7847      2.00000
      3     -16.3947      2.00000
      4     -16.3636      2.00000
      5     -10.9873      2.00000
      6     -10.8772      2.00000
      7      -7.7704      2.00000
      8      -7.6449      2.00000
      9      -5.5322      2.00000
     10      -5.2801      2.00000
     11      -4.7589      2.00000
     12      -4.6034      2.00000
     13      -3.2902      2.00000
     14      -3.2690      2.00000
     15      -3.1606      2.00000
     16      -3.0034      2.00000
     17       0.5010      2.00000
     18       0.8570      2.00000
     19       0.9477      2.00000
     20       1.5408      2.00000
     21      10.5570      0.00000
     22      10.6700      0.00000
     23      11.4406      0.00000
     24      11.7327      0.00000
     25      12.6373      0.00000
     26      13.0580      0.00000
     27      13.6643      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.0952      2.00000
      2     -17.5310      2.00000
      3     -16.7750      2.00000
      4     -14.9893      2.00000
      5     -11.7642      2.00000
      6      -9.8209      2.00000
      7      -9.1819      2.00000
      8      -6.8624      2.00000
      9      -6.7688      2.00000
     10      -5.8376      2.00000
     11      -5.7495      2.00000
     12      -3.9314      2.00000
     13      -3.8363      2.00000
     14      -3.1277      2.00000
     15      -3.0932      2.00000
     16      -2.0249      2.00000
     17       0.3252      2.00000
     18       0.9649      2.00000
     19       1.3929      2.00000
     20       2.4094      2.00000
     21       9.7496      0.00000
     22      10.9994      0.00000
     23      11.1885      0.00000
     24      11.6686      0.00000
     25      12.5659      0.00000
     26      12.7348      0.00000
     27      13.4441      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.5347      2.00000
      2     -19.4975      2.00000
      3     -14.4378      2.00000
      4     -14.4213      2.00000
      5     -11.6863      2.00000
      6     -11.6709      2.00000
      7      -8.4194      2.00000
      8      -8.2752      2.00000
      9      -6.2774      2.00000
     10      -6.1082      2.00000
     11      -5.1346      2.00000
     12      -5.0629      2.00000
     13      -3.9376      2.00000
     14      -3.3399      2.00000
     15      -2.1935      2.00000
     16      -1.9805      2.00000
     17       0.7800      2.00000
     18       1.0467      2.00000
     19       1.7649      2.00000
     20       2.0554      2.00000
     21       9.7045      0.00000
     22      10.9238      0.00000
     23      11.6004      0.00000
     24      11.8365      0.00000
     25      12.2493      0.00000
     26      12.5107      0.00000
     27      13.8048      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.1001      2.00000
      2     -19.0590      2.00000
      3     -15.9009      2.00000
      4     -15.8748      2.00000
      5     -10.8264      2.00000
      6     -10.6802      2.00000
      7      -7.5561      2.00000
      8      -7.4615      2.00000
      9      -6.8754      2.00000
     10      -6.7971      2.00000
     11      -4.7319      2.00000
     12      -4.5286      2.00000
     13      -3.6999      2.00000
     14      -3.1677      2.00000
     15      -2.2595      2.00000
     16      -2.1958      2.00000
     17       0.5034      2.00000
     18       0.6977      2.00000
     19       1.1419      2.00000
     20       1.7147      2.00000
     21      10.0562      0.00000
     22      10.7404      0.00000
     23      11.2041      0.00000
     24      11.9887      0.00000
     25      12.5873      0.00000
     26      12.9762      0.00000
     27      13.5576      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.8281      2.00000
      2     -17.8275      2.00000
      3     -17.7881      2.00000
      4     -17.7866      2.00000
      5      -9.4081      2.00000
      6      -9.4009      2.00000
      7      -9.1840      2.00000
      8      -9.1767      2.00000
      9      -4.5013      2.00000
     10      -4.4967      2.00000
     11      -4.3779      2.00000
     12      -4.3740      2.00000
     13      -3.3595      2.00000
     14      -3.3453      2.00000
     15      -3.3034      2.00000
     16      -3.2894      2.00000
     17       0.2003      2.00000
     18       0.2092      2.00000
     19       0.9196      2.00000
     20       0.9257      2.00000
     21      11.0972      0.00000
     22      11.1057      0.00000
     23      11.6401      0.00000
     24      11.6463      0.00000
     25      12.6000      0.00000
     26      12.6286      0.00000
     27      13.1064      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.624  12.785  -0.003   0.005  -0.002   0.008  -0.017   0.006
 12.785  16.984  -0.003   0.007  -0.003   0.011  -0.022   0.008
 -0.003  -0.003  -3.970  -0.001   0.001   7.796   0.003  -0.002
  0.005   0.007  -0.001  -3.967  -0.001   0.003   7.789   0.002
 -0.002  -0.003   0.001  -0.001  -3.971  -0.002   0.002   7.798
  0.008   0.011   7.796   0.003  -0.002 -17.414  -0.008   0.004
 -0.017  -0.022   0.003   7.789   0.002  -0.008 -17.399  -0.004
  0.006   0.008  -0.002   0.002   7.798   0.004  -0.004 -17.418
 total augmentation occupancy for first ion, spin component:           1
  7.008  -3.059  -0.110   0.103  -0.018  -0.027   0.033  -0.008
 -3.059   1.433   0.105  -0.141   0.041   0.018  -0.024   0.007
 -0.110   0.105   1.500  -0.070   0.009   0.135   0.004  -0.003
  0.103  -0.141  -0.070   1.576  -0.052   0.004   0.124   0.002
 -0.018   0.041   0.009  -0.052   1.469  -0.003   0.002   0.135
 -0.027   0.018   0.135   0.004  -0.003   0.014   0.001  -0.001
  0.033  -0.024   0.004   0.124   0.002   0.001   0.011   0.001
 -0.008   0.007  -0.003   0.002   0.135  -0.001   0.001   0.014


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0043: real time    0.0044
    FORHF :  cpu time  149.1420: real time  149.6242
    FORNL :  cpu time    0.0431: real time    0.0452
    STRESS:  cpu time    0.1161: real time    0.1178
    FORCOR:  cpu time    0.0984: real time    0.0987
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF b3-lyp    
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    1.9889
 VDW_A1       =    0.3981
 VDW_A2       =    4.4211
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -1.89539

 E6    (eV) :    -1.0015
 E8    (eV) :    -0.8939
 % E8        : 47.16
    FORVDW:  cpu time    0.1457: real time    0.1462

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    87.73563    87.73563    87.73563
  Ewald     217.84989    43.73877 -1307.32643     0.05153    -0.00098    -0.04143
  Hartree   617.32398   518.28557  -383.60381     0.01156     0.00601    -0.01835
  E(xc)    -130.57560  -130.77817  -131.55832     0.00035    -0.00012     0.00111
  Local   -1356.92644 -1093.36318  1117.75162    -0.05211    -0.00813     0.04998
  n-local   -69.97828   -73.00529   -81.14700    -0.00043    -0.00041     0.00128
  augment     2.51774     2.91636     4.29355    -0.00023     0.00002    -0.00034
  Kinetic   668.05845   680.16194   727.77480    -0.00423     0.00874    -0.02895
  Fock      -36.69432   -36.86295   -37.10823    -0.00008     0.00015    -0.00046
  vdW        -1.90234    -1.93716    -1.77609     0.00001    -0.00002    -0.00040
  -------------------------------------------------------------------------------------
  Total      -2.59128    -3.10848    -4.96428     0.00638     0.00526    -0.03757
  in kB     -51.13355   -61.33943   -97.95983     0.12583     0.10373    -0.74138
  external pressure =      -70.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       81.19
      direct lattice vectors                 reciprocal lattice vectors
     4.001094818  0.000000000  0.000000000     0.249931593  0.000010217  0.104325162
    -0.000176127  4.308450695  0.000000000     0.000000000  0.232101995  0.106142374
    -1.965927693 -2.153917205  4.709980185     0.000000000  0.000000000  0.212315118

  length of vectors
     4.001094818  4.308450699  5.539688110     0.270831203  0.255220570  0.212315118


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.729E+01 -.354E+02 0.120E+03   0.921E+01 0.381E+02 -.125E+03   -.167E+01 -.236E+01 0.459E+01
   -.728E+01 0.355E+02 -.120E+03   0.921E+01 -.382E+02 0.125E+03   -.167E+01 0.236E+01 -.459E+01
   -.733E+01 -.354E+02 -.120E+03   0.925E+01 0.381E+02 0.125E+03   -.167E+01 -.236E+01 -.459E+01
   -.729E+01 0.355E+02 0.120E+03   0.921E+01 -.382E+02 -.125E+03   -.167E+01 0.236E+01 0.460E+01
   -.973E+01 -.229E+02 0.611E+02   0.110E+02 0.248E+02 -.655E+02   -.150E+01 -.215E+01 0.495E+01
   -.981E+01 0.228E+02 -.611E+02   0.111E+02 -.247E+02 0.654E+02   -.151E+01 0.213E+01 -.495E+01
   -.981E+01 -.229E+02 -.611E+02   0.111E+02 0.247E+02 0.655E+02   -.151E+01 -.214E+01 -.495E+01
   -.971E+01 0.228E+02 0.610E+02   0.110E+02 -.247E+02 -.654E+02   -.149E+01 0.214E+01 0.495E+01
   0.124E+02 -.397E+02 0.132E+03   -.202E+02 0.509E+02 -.149E+03   0.732E+01 -.104E+02 0.166E+02
   0.125E+02 0.398E+02 -.132E+03   -.203E+02 -.509E+02 0.149E+03   0.732E+01 0.104E+02 -.166E+02
   0.125E+02 -.398E+02 -.131E+03   -.203E+02 0.509E+02 0.149E+03   0.732E+01 -.104E+02 -.166E+02
   0.124E+02 0.398E+02 0.132E+03   -.202E+02 -.509E+02 -.149E+03   0.732E+01 0.104E+02 0.166E+02
 -----------------------------------------------------------------------------------------------
   -.184E+02 0.191E-01 -.313E-01   -.142E-13 -.142E-13 0.000E+00   0.166E+02 -.185E-01 0.296E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34026      1.72262      4.23390         0.176391      0.226067     -0.517048
      0.30600      0.32863      0.72962         0.178631     -0.223629      0.520294
      2.30637      1.72224      0.72934         0.178327      0.229630      0.517971
     -1.66036      0.32901      4.23286         0.178433     -0.227264     -0.514489
      0.64538      2.15075      3.24532        -0.279940     -0.348143      0.786415
      0.61257     -0.09782      1.71905        -0.283975      0.345119     -0.796854
      2.61224      2.14992      1.71825        -0.281676     -0.347158     -0.790621
      2.64512     -0.09752      3.24306        -0.277625      0.344091      0.797722
     -1.13108      1.67997      4.31434         0.104407     -0.080772      0.257657
      2.83576      0.37109      0.64941         0.099295      0.081795     -0.263207
      0.83513      1.67963      0.64805         0.101751     -0.082719     -0.256843
      0.86942      0.37148      4.31392         0.105981      0.082984      0.259002
 -----------------------------------------------------------------------------------
    total drift:                                0.000127     -0.000144      0.000077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.00502201 eV

  energy  without entropy=      -97.00502201  energy(sigma->0) =      -97.00502201
  enthalpy is  TOTEN    =       -97.00497133 eV   P V=        0.00005068



--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1016


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.9177: real time    1.0534
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0145: real time    0.0146
    CHARGE:  cpu time    0.0693: real time    0.0694
 writing wavefunctions
     LOOP+:  cpu time 6449.7532: real time 6472.7908


--------------------------------------- Iteration      2(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1029
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   98.0425: real time   98.3924
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.2189: real time   98.5716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4389861E-01  (-0.7542932E-01)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4233484 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.49233105
  Ewald energy   TEWEN  =     -1049.07876145
  -Hartree energ DENC   =      -753.35484959
  -exchange      EXHF   =        92.18269427
  -V(xc)+E(xc)   XCENC  =       120.47012793
  PAW double counting   =      3574.37210303    -3584.05640698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.14083411
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.06573622 eV

  energy without entropy =      -95.06573622  energy(sigma->0) =      -95.06573622
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   98.0256: real time   98.3614
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.1959: real time   98.5321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5432138E-01  (-0.3369352E-01)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4221785 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.49233105
  Ewald energy   TEWEN  =     -1049.07876145
  -Hartree energ DENC   =      -750.86504003
  -exchange      EXHF   =        92.11342340
  -V(xc)+E(xc)   XCENC  =       120.37414481
  PAW double counting   =      3593.95279040    -3603.61037485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -271.54643055
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12005760 eV

  energy without entropy =      -95.12005760  energy(sigma->0) =      -95.12005760
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0045: real time    0.0046
    TRIAL :  cpu time   98.3087: real time   98.6342
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4792: real time   98.8052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2302246E-01  (-0.1144077E-01)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4239488 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.49233105
  Ewald energy   TEWEN  =     -1049.07876145
  -Hartree energ DENC   =      -750.19861867
  -exchange      EXHF   =        92.10415963
  -V(xc)+E(xc)   XCENC  =       120.35276051
  PAW double counting   =      3607.23789250    -3616.88445917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.21624408
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14308006 eV

  energy without entropy =      -95.14308006  energy(sigma->0) =      -95.14308006
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0044: real time    0.0045
    TRIAL :  cpu time   98.4255: real time   98.7589
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.5959: real time   98.9298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7345624E-02  (-0.2787502E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4253601 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.49233105
  Ewald energy   TEWEN  =     -1049.07876145
  -Hartree energ DENC   =      -750.78429373
  -exchange      EXHF   =        92.13165586
  -V(xc)+E(xc)   XCENC  =       120.38035005
  PAW double counting   =      3612.78399117    -3622.43241899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -271.69113926
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15042569 eV

  energy without entropy =      -95.15042569  energy(sigma->0) =      -95.15042569
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.0956
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.2852: real time   98.6177
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.4557: real time   98.7887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1504059E-02  (-0.7552040E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4254537 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.49233105
  Ewald energy   TEWEN  =     -1049.07876145
  -Hartree energ DENC   =      -751.22656150
  -exchange      EXHF   =        92.15050121
  -V(xc)+E(xc)   XCENC  =       120.40016005
  PAW double counting   =      3616.09702351    -3625.74750030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -271.28698194
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15192975 eV

  energy without entropy =      -95.15192975  energy(sigma->0) =      -95.15192975
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   98.4769: real time   98.8090
    CORREC:  cpu time    0.0003: real time    0.0002
    CHARGE:  cpu time    0.0708: real time    0.0710
    --------------------------------------------
      LOOP:  cpu time   98.6484: real time   98.9809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4333659E-03  (-0.4143720E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4250114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.49233105
  Ewald energy   TEWEN  =     -1049.07876145
  -Hartree energ DENC   =      -751.21244342
  -exchange      EXHF   =        92.15206997
  -V(xc)+E(xc)   XCENC  =       120.40029225
  PAW double counting   =      3619.09956106    -3628.74860013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -271.30467206
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15236311 eV

  energy without entropy =      -95.15236311  energy(sigma->0) =      -95.15236311
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.0985
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   98.4001: real time   98.7236
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.5695: real time   98.8945

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2667146E-03  (-0.1991911E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4249432 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.49233105
  Ewald energy   TEWEN  =     -1049.07876145
  -Hartree energ DENC   =      -751.05702258
  -exchange      EXHF   =        92.14760000
  -V(xc)+E(xc)   XCENC  =       120.39404596
  PAW double counting   =      3620.83777639    -3630.48458791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -271.45187092
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15262983 eV

  energy without entropy =      -95.15262983  energy(sigma->0) =      -95.15262983
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0045: real time    0.0046
    TRIAL :  cpu time   98.2628: real time   98.6662
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0696: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.4333: real time   98.8372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1415615E-03  (-0.9852600E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4251992 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.49233105
  Ewald energy   TEWEN  =     -1049.07876145
  -Hartree energ DENC   =      -751.03202379
  -exchange      EXHF   =        92.14654475
  -V(xc)+E(xc)   XCENC  =       120.39279114
  PAW double counting   =      3620.64333162    -3630.28990186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -271.47494247
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15277139 eV

  energy without entropy =      -95.15277139  energy(sigma->0) =      -95.15277139
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0043: real time    0.0043
    TRIAL :  cpu time   98.5407: real time   98.8756
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.7108: real time   99.0461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7157379E-04  (-0.4199501E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4254614 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.49233105
  Ewald energy   TEWEN  =     -1049.07876145
  -Hartree energ DENC   =      -751.08429816
  -exchange      EXHF   =        92.14774902
  -V(xc)+E(xc)   XCENC  =       120.39464581
  PAW double counting   =      3619.57897781    -3629.22658422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -271.42476243
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15284296 eV

  energy without entropy =      -95.15284296  energy(sigma->0) =      -95.15284296
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0958
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.4801: real time   98.8082
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.6505: real time   98.9791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2979091E-04  (-0.1695401E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4255919 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.49233105
  Ewald energy   TEWEN  =     -1049.07876145
  -Hartree energ DENC   =      -751.12024275
  -exchange      EXHF   =        92.14850149
  -V(xc)+E(xc)   XCENC  =       120.39591823
  PAW double counting   =      3618.64660146    -3628.29518065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -271.38989976
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15287275 eV

  energy without entropy =      -95.15287275  energy(sigma->0) =      -95.15287275
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.0958
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.2823: real time   98.6156
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4527: real time   98.7864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1185828E-04  (-0.7071378E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4256120 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.49233105
  Ewald energy   TEWEN  =     -1049.07876145
  -Hartree energ DENC   =      -751.12036771
  -exchange      EXHF   =        92.14827737
  -V(xc)+E(xc)   XCENC  =       120.39581881
  PAW double counting   =      3618.21462251    -3627.86362758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -271.38903723
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15288461 eV

  energy without entropy =      -95.15288461  energy(sigma->0) =      -95.15288461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.3595: real time   98.6953
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.5297: real time   98.8662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4999678E-05  (-0.3091950E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4256051 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.49233105
  Ewald energy   TEWEN  =     -1049.07876145
  -Hartree energ DENC   =      -751.10938922
  -exchange      EXHF   =        92.14785009
  -V(xc)+E(xc)   XCENC  =       120.39530991
  PAW double counting   =      3618.18093659    -3627.82996642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -271.39905979
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15288961 eV

  energy without entropy =      -95.15288961  energy(sigma->0) =      -95.15288961
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.0958
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.1418: real time   98.4558
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.3123: real time   98.6268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2365567E-05  (-0.1532696E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4256088 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.49233105
  Ewald energy   TEWEN  =     -1049.07876145
  -Hartree energ DENC   =      -751.10680173
  -exchange      EXHF   =        92.14775855
  -V(xc)+E(xc)   XCENC  =       120.39515277
  PAW double counting   =      3618.27747916    -3627.92645388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -271.40145607
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15289198 eV

  energy without entropy =      -95.15289198  energy(sigma->0) =      -95.15289198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  14)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.0967
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   98.1973: real time   98.5189
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0693: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.3674: real time   98.6895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1263407E-05  (-0.8193083E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4256195 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.49233105
  Ewald energy   TEWEN  =     -1049.07876145
  -Hartree energ DENC   =      -751.11024001
  -exchange      EXHF   =        92.14787373
  -V(xc)+E(xc)   XCENC  =       120.39525417
  PAW double counting   =      3618.36130655    -3628.01027234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -271.39824457
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15289324 eV

  energy without entropy =      -95.15289324  energy(sigma->0) =      -95.15289324
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  15)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.0902: real time   98.4044
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   97.9773: real time   98.2969
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time  196.2380: real time  196.8723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6980197E-06  (-0.4662211E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4256288 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.49233105
  Ewald energy   TEWEN  =     -1049.07876145
  -Hartree energ DENC   =      -751.11316464
  -exchange      EXHF   =        92.14800296
  -V(xc)+E(xc)   XCENC  =       120.39535348
  PAW double counting   =      3618.41039675    -3628.05937951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -271.39550357
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15289394 eV

  energy without entropy =      -95.15289394  energy(sigma->0) =      -95.15289394
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8953


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -49.1826       2 -49.1830       3 -49.1831       4 -49.1828       5 -30.4330
       6 -30.4310       7 -30.4316       8 -30.4312       9 -60.9950      10 -60.9958
      11 -60.9949      12 -60.9957
 
 
 
 E-fermi :   3.1989     XC(G=0):  -8.3374     alpha+bet :-10.6695


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.9417      2.00000
      2     -16.2436      2.00000
      3     -15.5149      2.00000
      4     -15.3074      2.00000
      5     -11.8085      2.00000
      6     -10.1031      2.00000
      7      -9.3656      2.00000
      8      -7.6837      2.00000
      9      -7.2680      2.00000
     10      -6.3319      2.00000
     11      -5.6696      2.00000
     12      -5.0277      2.00000
     13      -4.4489      2.00000
     14      -3.6477      2.00000
     15      -2.3796      2.00000
     16      -1.5948      2.00000
     17       1.0637      2.00000
     18       1.9004      2.00000
     19       2.6763      2.00000
     20       2.9229      2.00000
     21      10.0117      0.00000
     22      10.7448      0.00000
     23      10.9565      0.00000
     24      11.8823      0.00000
     25      12.5190      0.00000
     26      12.6013      0.00000
     27      13.8006      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.4800      2.00000
      2     -17.0329      2.00000
      3     -15.9491      2.00000
      4     -15.3386      2.00000
      5     -11.2787      2.00000
      6     -10.6881      2.00000
      7      -9.6467      2.00000
      8      -7.1892      2.00000
      9      -6.7143      2.00000
     10      -5.1709      2.00000
     11      -4.9805      2.00000
     12      -4.5534      2.00000
     13      -4.2415      2.00000
     14      -3.8296      2.00000
     15      -3.1187      2.00000
     16      -2.2868      2.00000
     17       1.3379      2.00000
     18       1.3918      2.00000
     19       1.9678      2.00000
     20       2.4605      2.00000
     21      10.2175      0.00000
     22      11.5617      0.00000
     23      11.8005      0.00000
     24      12.0184      0.00000
     25      12.8177      0.00000
     26      12.8797      0.00000
     27      13.3078      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.1272      2.00000
      2     -19.1265      2.00000
      3     -15.3559      2.00000
      4     -15.3539      2.00000
      5     -11.9127      2.00000
      6     -11.9099      2.00000
      7      -6.8631      2.00000
      8      -6.8605      2.00000
      9      -6.0592      2.00000
     10      -6.0575      2.00000
     11      -4.9543      2.00000
     12      -4.9538      2.00000
     13      -3.2721      2.00000
     14      -3.2706      2.00000
     15      -3.0114      2.00000
     16      -3.0103      2.00000
     17       0.8508      2.00000
     18       0.8562      2.00000
     19       1.8253      2.00000
     20       1.8270      2.00000
     21      10.9922      0.00000
     22      10.9930      0.00000
     23      11.5023      0.00000
     24      11.5043      0.00000
     25      13.1984      0.00000
     26      13.2021      0.00000
     27      13.6087      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.5714      2.00000
      2     -17.8521      2.00000
      3     -15.0293      2.00000
      4     -14.3437      2.00000
      5     -11.7073      2.00000
      6     -11.3117      2.00000
      7      -7.9594      2.00000
      8      -7.7967      2.00000
      9      -7.6623      2.00000
     10      -6.6363      2.00000
     11      -5.6397      2.00000
     12      -4.1415      2.00000
     13      -4.0000      2.00000
     14      -3.1877      2.00000
     15      -3.1051      2.00000
     16      -1.5732      2.00000
     17       0.7596      2.00000
     18       1.7981      2.00000
     19       2.2383      2.00000
     20       2.5263      2.00000
     21       9.4250      0.00000
     22      10.8708      0.00000
     23      11.6555      0.00000
     24      11.9108      0.00000
     25      12.2468      0.00000
     26      12.7441      0.00000
     27      13.2517      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1037      2.00000
      2     -17.4678      2.00000
      3     -16.7248      2.00000
      4     -14.9214      2.00000
      5     -11.6987      2.00000
      6      -9.8376      2.00000
      7      -9.2054      2.00000
      8      -7.0710      2.00000
      9      -6.5697      2.00000
     10      -5.8867      2.00000
     11      -5.6261      2.00000
     12      -4.0679      2.00000
     13      -3.8775      2.00000
     14      -3.2762      2.00000
     15      -2.9970      2.00000
     16      -2.0643      2.00000
     17       0.7135      2.00000
     18       1.3339      2.00000
     19       1.4341      2.00000
     20       2.2337      2.00000
     21       9.8394      0.00000
     22      11.0595      0.00000
     23      11.6749      0.00000
     24      12.2787      0.00000
     25      12.5017      0.00000
     26      13.0269      0.00000
     27      13.5120      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.7931      2.00000
      2     -18.7634      2.00000
      3     -16.3494      2.00000
      4     -16.3160      2.00000
      5     -10.9729      2.00000
      6     -10.8562      2.00000
      7      -7.7663      2.00000
      8      -7.6395      2.00000
      9      -5.5340      2.00000
     10      -5.2749      2.00000
     11      -4.7275      2.00000
     12      -4.5570      2.00000
     13      -3.2807      2.00000
     14      -3.2299      2.00000
     15      -3.1522      2.00000
     16      -3.0348      2.00000
     17       0.5875      2.00000
     18       0.9384      2.00000
     19       1.0206      2.00000
     20       1.6043      2.00000
     21      10.7247      0.00000
     22      10.8212      0.00000
     23      11.5633      0.00000
     24      11.8674      0.00000
     25      12.7786      0.00000
     26      13.2176      0.00000
     27      13.8098      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1262      2.00000
      2     -17.4394      2.00000
      3     -16.7066      2.00000
      4     -14.9203      2.00000
      5     -11.6319      2.00000
      6      -9.8912      2.00000
      7      -9.2503      2.00000
      8      -7.1954      2.00000
      9      -6.4203      2.00000
     10      -5.9538      2.00000
     11      -5.5653      2.00000
     12      -4.1519      2.00000
     13      -3.8963      2.00000
     14      -3.4405      2.00000
     15      -2.9825      2.00000
     16      -2.1073      2.00000
     17       1.0546      2.00000
     18       1.4165      2.00000
     19       1.7912      2.00000
     20       1.8218      2.00000
     21       9.6282      0.00000
     22      11.4306      0.00000
     23      11.5799      0.00000
     24      12.5628      0.00000
     25      12.5902      0.00000
     26      13.0642      0.00000
     27      13.4910      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.5156      2.00000
      2     -19.4778      2.00000
      3     -14.3718      2.00000
      4     -14.3522      2.00000
      5     -11.6793      2.00000
      6     -11.6645      2.00000
      7      -8.4053      2.00000
      8      -8.2535      2.00000
      9      -6.3040      2.00000
     10      -6.1304      2.00000
     11      -5.0879      2.00000
     12      -5.0307      2.00000
     13      -3.9273      2.00000
     14      -3.3567      2.00000
     15      -2.1541      2.00000
     16      -1.9525      2.00000
     17       0.8639      2.00000
     18       1.1343      2.00000
     19       1.8092      2.00000
     20       2.1062      2.00000
     21       9.8820      0.00000
     22      11.0367      0.00000
     23      11.7351      0.00000
     24      11.9354      0.00000
     25      12.3769      0.00000
     26      12.6467      0.00000
     27      13.9253      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.0789      2.00000
      2     -19.0364      2.00000
      3     -15.8569      2.00000
      4     -15.8283      2.00000
      5     -10.8151      2.00000
      6     -10.6614      2.00000
      7      -7.5544      2.00000
      8      -7.4566      2.00000
      9      -6.8375      2.00000
     10      -6.7580      2.00000
     11      -4.7133      2.00000
     12      -4.5178      2.00000
     13      -3.7174      2.00000
     14      -3.1997      2.00000
     15      -2.2159      2.00000
     16      -2.1697      2.00000
     17       0.5860      2.00000
     18       0.7780      2.00000
     19       1.2136      2.00000
     20       1.7709      2.00000
     21      10.2286      0.00000
     22      10.8636      0.00000
     23      11.3219      0.00000
     24      12.1387      0.00000
     25      12.7100      0.00000
     26      13.1105      0.00000
     27      13.7021      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.7994      2.00000
      2     -17.7986      2.00000
      3     -17.7568      2.00000
      4     -17.7560      2.00000
      5      -9.3977      2.00000
      6      -9.3911      2.00000
      7      -9.1651      2.00000
      8      -9.1586      2.00000
      9      -4.4637      2.00000
     10      -4.4592      2.00000
     11      -4.3357      2.00000
     12      -4.3319      2.00000
     13      -3.3749      2.00000
     14      -3.3621      2.00000
     15      -3.3092      2.00000
     16      -3.2949      2.00000
     17       0.2833      2.00000
     18       0.2908      2.00000
     19       0.9864      2.00000
     20       0.9926      2.00000
     21      11.2509      0.00000
     22      11.2615      0.00000
     23      11.7774      0.00000
     24      11.7823      0.00000
     25      12.7714      0.00000
     26      12.8018      0.00000
     27      13.2470      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.9183      2.00000
      2     -16.3040      2.00000
      3     -15.5295      2.00000
      4     -15.3221      2.00000
      5     -11.8074      2.00000
      6     -10.0588      2.00000
      7      -9.5014      2.00000
      8      -7.8272      2.00000
      9      -6.8922      2.00000
     10      -6.3028      2.00000
     11      -5.4828      2.00000
     12      -5.2392      2.00000
     13      -4.0933      2.00000
     14      -3.6268      2.00000
     15      -2.4395      2.00000
     16      -1.6349      2.00000
     17       0.8059      2.00000
     18       1.8831      2.00000
     19       2.3285      2.00000
     20       3.1058      2.00000
     21       9.9899      0.00000
     22      10.4941      0.00000
     23      10.7193      0.00000
     24      11.0791      0.00000
     25      12.0896      0.00000
     26      12.5720      0.00000
     27      14.5543      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4475      2.00000
      2     -17.0579      2.00000
      3     -16.0253      2.00000
      4     -15.3497      2.00000
      5     -11.2086      2.00000
      6     -10.7428      2.00000
      7      -9.6226      2.00000
      8      -7.4792      2.00000
      9      -6.3341      2.00000
     10      -5.0635      2.00000
     11      -4.9018      2.00000
     12      -4.4620      2.00000
     13      -4.0878      2.00000
     14      -3.9695      2.00000
     15      -3.1763      2.00000
     16      -2.0420      2.00000
     17       0.8492      2.00000
     18       1.3913      2.00000
     19       1.5265      2.00000
     20       2.7519      2.00000
     21       9.9281      0.00000
     22      10.7968      0.00000
     23      11.7789      0.00000
     24      12.1134      0.00000
     25      12.5274      0.00000
     26      12.6018      0.00000
     27      13.8058      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.1471      2.00000
      2     -19.1050      2.00000
      3     -15.3820      2.00000
      4     -15.3305      2.00000
      5     -11.9463      2.00000
      6     -11.8788      2.00000
      7      -6.8655      2.00000
      8      -6.8274      2.00000
      9      -6.2951      2.00000
     10      -5.7802      2.00000
     11      -5.1629      2.00000
     12      -4.8083      2.00000
     13      -3.2829      2.00000
     14      -3.2556      2.00000
     15      -3.0558      2.00000
     16      -2.9677      2.00000
     17       0.5912      2.00000
     18       1.2458      2.00000
     19       1.4107      2.00000
     20       2.1571      2.00000
     21      10.4054      0.00000
     22      11.3884      0.00000
     23      11.4390      0.00000
     24      11.6175      0.00000
     25      13.1206      0.00000
     26      13.2567      0.00000
     27      13.4407      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4795      2.00000
      2     -17.0319      2.00000
      3     -15.9502      2.00000
      4     -15.3392      2.00000
      5     -11.2821      2.00000
      6     -10.6906      2.00000
      7      -9.6462      2.00000
      8      -7.1969      2.00000
      9      -6.7032      2.00000
     10      -5.1591      2.00000
     11      -4.9866      2.00000
     12      -4.5457      2.00000
     13      -4.2472      2.00000
     14      -3.8307      2.00000
     15      -3.1165      2.00000
     16      -2.2844      2.00000
     17       1.3327      2.00000
     18       1.3953      2.00000
     19       1.9853      2.00000
     20       2.4447      2.00000
     21      10.2163      0.00000
     22      11.5418      0.00000
     23      11.7775      0.00000
     24      12.0206      0.00000
     25      12.8158      0.00000
     26      12.8703      0.00000
     27      13.2847      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5379      2.00000
      2     -17.8951      2.00000
      3     -15.0486      2.00000
      4     -14.3942      2.00000
      5     -11.6847      2.00000
      6     -11.3766      2.00000
      7      -7.9657      2.00000
      8      -7.6646      2.00000
      9      -7.5786      2.00000
     10      -6.8072      2.00000
     11      -5.1268      2.00000
     12      -4.1783      2.00000
     13      -3.9925      2.00000
     14      -3.2838      2.00000
     15      -3.1056      2.00000
     16      -1.5200      2.00000
     17       0.4879      2.00000
     18       1.7064      2.00000
     19       1.9007      2.00000
     20       2.7893      2.00000
     21       9.7218      0.00000
     22      10.5423      0.00000
     23      11.0956      0.00000
     24      11.4454      0.00000
     25      12.0094      0.00000
     26      12.8452      0.00000
     27      13.8457      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0801      2.00000
      2     -17.4971      2.00000
      3     -16.7412      2.00000
      4     -14.9254      2.00000
      5     -11.7659      2.00000
      6      -9.7835      2.00000
      7      -9.1643      2.00000
      8      -6.8491      2.00000
      9      -6.7656      2.00000
     10      -5.8481      2.00000
     11      -5.6982      2.00000
     12      -3.9484      2.00000
     13      -3.8821      2.00000
     14      -3.0766      2.00000
     15      -3.0666      2.00000
     16      -2.0111      2.00000
     17       0.4017      2.00000
     18       1.0506      2.00000
     19       1.5039      2.00000
     20       2.4489      2.00000
     21       9.9112      0.00000
     22      11.1062      0.00000
     23      11.2960      0.00000
     24      11.7820      0.00000
     25      12.6912      0.00000
     26      12.8755      0.00000
     27      13.5874      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.7923      2.00000
      2     -18.7625      2.00000
      3     -16.3504      2.00000
      4     -16.3170      2.00000
      5     -10.9772      2.00000
      6     -10.8606      2.00000
      7      -7.7583      2.00000
      8      -7.6311      2.00000
      9      -5.5425      2.00000
     10      -5.2883      2.00000
     11      -4.7200      2.00000
     12      -4.5543      2.00000
     13      -3.2775      2.00000
     14      -3.2282      2.00000
     15      -3.1480      2.00000
     16      -3.0269      2.00000
     17       0.5969      2.00000
     18       0.9464      2.00000
     19       1.0087      2.00000
     20       1.5898      2.00000
     21      10.7111      0.00000
     22      10.8268      0.00000
     23      11.5681      0.00000
     24      11.8745      0.00000
     25      12.7589      0.00000
     26      13.2225      0.00000
     27      13.8102      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1031      2.00000
      2     -17.4684      2.00000
      3     -16.7233      2.00000
      4     -14.9233      2.00000
      5     -11.7019      2.00000
      6      -9.8356      2.00000
      7      -9.2131      2.00000
      8      -7.0653      2.00000
      9      -6.5736      2.00000
     10      -5.8734      2.00000
     11      -5.6260      2.00000
     12      -4.0594      2.00000
     13      -3.8891      2.00000
     14      -3.2708      2.00000
     15      -2.9979      2.00000
     16      -2.0605      2.00000
     17       0.7041      2.00000
     18       1.3407      2.00000
     19       1.4509      2.00000
     20       2.2138      2.00000
     21       9.8433      0.00000
     22      11.0469      0.00000
     23      11.6681      0.00000
     24      12.2681      0.00000
     25      12.4841      0.00000
     26      13.0561      0.00000
     27      13.5261      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.5213      2.00000
      2     -19.4719      2.00000
      3     -14.3669      2.00000
      4     -14.3577      2.00000
      5     -11.7401      2.00000
      6     -11.6033      2.00000
      7      -8.4171      2.00000
      8      -8.2272      2.00000
      9      -6.2894      2.00000
     10      -6.1701      2.00000
     11      -5.1416      2.00000
     12      -4.9502      2.00000
     13      -3.9687      2.00000
     14      -3.3559      2.00000
     15      -2.1967      2.00000
     16      -1.8929      2.00000
     17       1.0320      2.00000
     18       1.0634      2.00000
     19       1.6055      2.00000
     20       2.2428      2.00000
     21       9.8014      0.00000
     22      11.1622      0.00000
     23      11.5546      0.00000
     24      12.0073      0.00000
     25      12.1459      0.00000
     26      12.9245      0.00000
     27      13.6792      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0792      2.00000
      2     -19.0361      2.00000
      3     -15.8564      2.00000
      4     -15.8289      2.00000
      5     -10.8180      2.00000
      6     -10.6584      2.00000
      7      -7.5487      2.00000
      8      -7.4619      2.00000
      9      -6.8367      2.00000
     10      -6.7594      2.00000
     11      -4.7161      2.00000
     12      -4.5127      2.00000
     13      -3.7241      2.00000
     14      -3.1954      2.00000
     15      -2.2142      2.00000
     16      -2.1712      2.00000
     17       0.5791      2.00000
     18       0.7867      2.00000
     19       1.2221      2.00000
     20       1.7603      2.00000
     21      10.2267      0.00000
     22      10.8683      0.00000
     23      11.3161      0.00000
     24      12.1413      0.00000
     25      12.7027      0.00000
     26      13.1178      0.00000
     27      13.7518      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.7947      2.00000
      2     -17.7941      2.00000
      3     -17.7614      2.00000
      4     -17.7608      2.00000
      5      -9.3021      2.00000
      6      -9.3018      2.00000
      7      -9.2595      2.00000
      8      -9.2588      2.00000
      9      -4.4596      2.00000
     10      -4.4592      2.00000
     11      -4.3328      2.00000
     12      -4.3324      2.00000
     13      -3.3504      2.00000
     14      -3.3494      2.00000
     15      -3.3185      2.00000
     16      -3.3173      2.00000
     17       0.5148      2.00000
     18       0.5165      2.00000
     19       0.7353      2.00000
     20       0.7358      2.00000
     21      11.3646      0.00000
     22      11.3661      0.00000
     23      11.7737      0.00000
     24      11.7759      0.00000
     25      12.9571      0.00000
     26      12.9611      0.00000
     27      13.1021      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0789      2.00000
      2     -19.0363      2.00000
      3     -15.8564      2.00000
      4     -15.8288      2.00000
      5     -10.8176      2.00000
      6     -10.6587      2.00000
      7      -7.5489      2.00000
      8      -7.4623      2.00000
      9      -6.8368      2.00000
     10      -6.7590      2.00000
     11      -4.7158      2.00000
     12      -4.5127      2.00000
     13      -3.7240      2.00000
     14      -3.1956      2.00000
     15      -2.2136      2.00000
     16      -2.1723      2.00000
     17       0.5798      2.00000
     18       0.7860      2.00000
     19       1.2214      2.00000
     20       1.7615      2.00000
     21      10.2261      0.00000
     22      10.8686      0.00000
     23      11.3164      0.00000
     24      12.1402      0.00000
     25      12.7012      0.00000
     26      13.1188      0.00000
     27      13.6935      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5714      2.00000
      2     -17.8521      2.00000
      3     -15.0293      2.00000
      4     -14.3437      2.00000
      5     -11.7074      2.00000
      6     -11.3118      2.00000
      7      -7.9582      2.00000
      8      -7.7974      2.00000
      9      -7.6626      2.00000
     10      -6.6365      2.00000
     11      -5.6396      2.00000
     12      -4.1415      2.00000
     13      -4.0002      2.00000
     14      -3.1871      2.00000
     15      -3.1053      2.00000
     16      -1.5733      2.00000
     17       0.7596      2.00000
     18       1.7982      2.00000
     19       2.2382      2.00000
     20       2.5262      2.00000
     21       9.4250      0.00000
     22      10.8715      0.00000
     23      11.6548      0.00000
     24      11.9096      0.00000
     25      12.2465      0.00000
     26      12.7459      0.00000
     27      13.2514      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1038      2.00000
      2     -17.4676      2.00000
      3     -16.7247      2.00000
      4     -14.9219      2.00000
      5     -11.6981      2.00000
      6      -9.8379      2.00000
      7      -9.2059      2.00000
      8      -7.0710      2.00000
      9      -6.5700      2.00000
     10      -5.8867      2.00000
     11      -5.6252      2.00000
     12      -4.0667      2.00000
     13      -3.8767      2.00000
     14      -3.2774      2.00000
     15      -2.9968      2.00000
     16      -2.0650      2.00000
     17       0.7125      2.00000
     18       1.3351      2.00000
     19       1.4333      2.00000
     20       2.2341      2.00000
     21       9.8391      0.00000
     22      11.0584      0.00000
     23      11.6753      0.00000
     24      12.2780      0.00000
     25      12.5029      0.00000
     26      13.0269      0.00000
     27      13.5394      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.7930      2.00000
      2     -18.7635      2.00000
      3     -16.3489      2.00000
      4     -16.3165      2.00000
      5     -10.9721      2.00000
      6     -10.8570      2.00000
      7      -7.7670      2.00000
      8      -7.6387      2.00000
      9      -5.5343      2.00000
     10      -5.2745      2.00000
     11      -4.7273      2.00000
     12      -4.5573      2.00000
     13      -3.2809      2.00000
     14      -3.2308      2.00000
     15      -3.1522      2.00000
     16      -3.0337      2.00000
     17       0.5868      2.00000
     18       0.9393      2.00000
     19       1.0198      2.00000
     20       1.6050      2.00000
     21      10.7248      0.00000
     22      10.8215      0.00000
     23      11.5622      0.00000
     24      11.8676      0.00000
     25      12.7777      0.00000
     26      13.2177      0.00000
     27      13.8116      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1262      2.00000
      2     -17.4396      2.00000
      3     -16.7068      2.00000
      4     -14.9198      2.00000
      5     -11.6325      2.00000
      6      -9.8910      2.00000
      7      -9.2496      2.00000
      8      -7.1953      2.00000
      9      -6.4198      2.00000
     10      -5.9534      2.00000
     11      -5.5670      2.00000
     12      -4.1537      2.00000
     13      -3.8967      2.00000
     14      -3.4395      2.00000
     15      -2.9815      2.00000
     16      -2.1069      2.00000
     17       1.0555      2.00000
     18       1.4156      2.00000
     19       1.7918      2.00000
     20       1.8213      2.00000
     21       9.6285      0.00000
     22      11.4321      0.00000
     23      11.5799      0.00000
     24      12.5612      0.00000
     25      12.5878      0.00000
     26      13.0640      0.00000
     27      13.4824      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.8945      2.00000
      2     -16.3645      2.00000
      3     -15.5440      2.00000
      4     -15.3366      2.00000
      5     -11.8067      2.00000
      6     -10.0142      2.00000
      7      -9.6194      2.00000
      8      -7.8873      2.00000
      9      -6.5983      2.00000
     10      -6.2726      2.00000
     11      -5.3899      2.00000
     12      -5.2716      2.00000
     13      -3.8241      2.00000
     14      -3.6038      2.00000
     15      -2.5318      2.00000
     16      -1.6781      2.00000
     17       0.5870      2.00000
     18       1.9670      2.00000
     19       2.1188      2.00000
     20       3.0222      2.00000
     21       9.7755      0.00000
     22      10.1608      0.00000
     23      10.5947      0.00000
     24      11.0034      0.00000
     25      11.5818      0.00000
     26      12.5088      0.00000
     27      14.9262      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.4470      2.00000
      2     -17.0570      2.00000
      3     -16.0264      2.00000
      4     -15.3503      2.00000
      5     -11.2121      2.00000
      6     -10.7452      2.00000
      7      -9.6221      2.00000
      8      -7.4815      2.00000
      9      -6.3286      2.00000
     10      -5.0564      2.00000
     11      -4.9006      2.00000
     12      -4.4528      2.00000
     13      -4.0972      2.00000
     14      -3.9722      2.00000
     15      -3.1736      2.00000
     16      -2.0396      2.00000
     17       0.8440      2.00000
     18       1.4077      2.00000
     19       1.5299      2.00000
     20       2.7364      2.00000
     21       9.9198      0.00000
     22      10.7913      0.00000
     23      11.7700      0.00000
     24      12.1038      0.00000
     25      12.5203      0.00000
     26      12.6022      0.00000
     27      13.7657      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.1260      2.00000
      2     -19.1253      2.00000
      3     -15.3578      2.00000
      4     -15.3557      2.00000
      5     -11.9167      2.00000
      6     -11.9141      2.00000
      7      -6.8506      2.00000
      8      -6.8475      2.00000
      9      -6.0755      2.00000
     10      -6.0735      2.00000
     11      -4.9460      2.00000
     12      -4.9452      2.00000
     13      -3.2609      2.00000
     14      -3.2590      2.00000
     15      -3.0143      2.00000
     16      -3.0126      2.00000
     17       0.8671      2.00000
     18       0.8732      2.00000
     19       1.8062      2.00000
     20       1.8079      2.00000
     21      10.9650      0.00000
     22      10.9680      0.00000
     23      11.5001      0.00000
     24      11.5019      0.00000
     25      13.1887      0.00000
     26      13.1923      0.00000
     27      13.5971      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.5379      2.00000
      2     -17.8951      2.00000
      3     -15.0486      2.00000
      4     -14.3942      2.00000
      5     -11.6847      2.00000
      6     -11.3767      2.00000
      7      -7.9650      2.00000
      8      -7.6642      2.00000
      9      -7.5794      2.00000
     10      -6.8074      2.00000
     11      -5.1267      2.00000
     12      -4.1787      2.00000
     13      -3.9923      2.00000
     14      -3.2832      2.00000
     15      -3.1057      2.00000
     16      -1.5202      2.00000
     17       0.4879      2.00000
     18       1.7068      2.00000
     19       1.9004      2.00000
     20       2.7893      2.00000
     21       9.7218      0.00000
     22      10.5427      0.00000
     23      11.0958      0.00000
     24      11.4444      0.00000
     25      12.0088      0.00000
     26      12.8454      0.00000
     27      13.8464      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1031      2.00000
      2     -17.4686      2.00000
      3     -16.7234      2.00000
      4     -14.9228      2.00000
      5     -11.7027      2.00000
      6      -9.8355      2.00000
      7      -9.2122      2.00000
      8      -7.0652      2.00000
      9      -6.5734      2.00000
     10      -5.8725      2.00000
     11      -5.6279      2.00000
     12      -4.0610      2.00000
     13      -3.8890      2.00000
     14      -3.2714      2.00000
     15      -2.9963      2.00000
     16      -2.0597      2.00000
     17       0.7050      2.00000
     18       1.3399      2.00000
     19       1.4515      2.00000
     20       2.2131      2.00000
     21       9.8439      0.00000
     22      11.0475      0.00000
     23      11.6676      0.00000
     24      12.2677      0.00000
     25      12.4836      0.00000
     26      13.0576      0.00000
     27      13.5234      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.7922      2.00000
      2     -18.7626      2.00000
      3     -16.3499      2.00000
      4     -16.3175      2.00000
      5     -10.9763      2.00000
      6     -10.8614      2.00000
      7      -7.7592      2.00000
      8      -7.6301      2.00000
      9      -5.5426      2.00000
     10      -5.2883      2.00000
     11      -4.7196      2.00000
     12      -4.5547      2.00000
     13      -3.2786      2.00000
     14      -3.2288      2.00000
     15      -3.1471      2.00000
     16      -3.0260      2.00000
     17       0.5965      2.00000
     18       0.9454      2.00000
     19       1.0091      2.00000
     20       1.5909      2.00000
     21      10.7110      0.00000
     22      10.8275      0.00000
     23      11.5667      0.00000
     24      11.8747      0.00000
     25      12.7587      0.00000
     26      13.2220      0.00000
     27      13.8135      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.0801      2.00000
      2     -17.4969      2.00000
      3     -16.7410      2.00000
      4     -14.9259      2.00000
      5     -11.7653      2.00000
      6      -9.7837      2.00000
      7      -9.1651      2.00000
      8      -6.8490      2.00000
      9      -6.7658      2.00000
     10      -5.8486      2.00000
     11      -5.6968      2.00000
     12      -3.9474      2.00000
     13      -3.8818      2.00000
     14      -3.0776      2.00000
     15      -3.0660      2.00000
     16      -2.0121      2.00000
     17       0.4004      2.00000
     18       1.0510      2.00000
     19       1.5040      2.00000
     20       2.4496      2.00000
     21       9.9096      0.00000
     22      11.1072      0.00000
     23      11.2965      0.00000
     24      11.7819      0.00000
     25      12.6920      0.00000
     26      12.8759      0.00000
     27      13.5857      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.5159      2.00000
      2     -19.4775      2.00000
      3     -14.3708      2.00000
      4     -14.3532      2.00000
      5     -11.6805      2.00000
      6     -11.6636      2.00000
      7      -8.4040      2.00000
      8      -8.2547      2.00000
      9      -6.3034      2.00000
     10      -6.1303      2.00000
     11      -5.0877      2.00000
     12      -5.0315      2.00000
     13      -3.9281      2.00000
     14      -3.3553      2.00000
     15      -2.1562      2.00000
     16      -1.9506      2.00000
     17       0.8620      2.00000
     18       1.1359      2.00000
     19       1.8102      2.00000
     20       2.1053      2.00000
     21       9.8819      0.00000
     22      11.0372      0.00000
     23      11.7367      0.00000
     24      11.9344      0.00000
     25      12.3761      0.00000
     26      12.6474      0.00000
     27      13.9284      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.0789      2.00000
      2     -19.0363      2.00000
      3     -15.8564      2.00000
      4     -15.8289      2.00000
      5     -10.8148      2.00000
      6     -10.6619      2.00000
      7      -7.5538      2.00000
      8      -7.4565      2.00000
      9      -6.8376      2.00000
     10      -6.7583      2.00000
     11      -4.7127      2.00000
     12      -4.5190      2.00000
     13      -3.7174      2.00000
     14      -3.1984      2.00000
     15      -2.2168      2.00000
     16      -2.1692      2.00000
     17       0.5841      2.00000
     18       0.7796      2.00000
     19       1.2132      2.00000
     20       1.7715      2.00000
     21      10.2280      0.00000
     22      10.8635      0.00000
     23      11.3226      0.00000
     24      12.1377      0.00000
     25      12.7087      0.00000
     26      13.1126      0.00000
     27      13.7179      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.7988      2.00000
      2     -17.7987      2.00000
      3     -17.7572      2.00000
      4     -17.7561      2.00000
      5      -9.3980      2.00000
      6      -9.3906      2.00000
      7      -9.1659      2.00000
      8      -9.1580      2.00000
      9      -4.4648      2.00000
     10      -4.4599      2.00000
     11      -4.3347      2.00000
     12      -4.3308      2.00000
     13      -3.3752      2.00000
     14      -3.3623      2.00000
     15      -3.3084      2.00000
     16      -3.2955      2.00000
     17       0.2814      2.00000
     18       0.2902      2.00000
     19       0.9879      2.00000
     20       0.9938      2.00000
     21      11.2516      0.00000
     22      11.2614      0.00000
     23      11.7760      0.00000
     24      11.7829      0.00000
     25      12.7727      0.00000
     26      12.8016      0.00000
     27      13.2564      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.619  12.778  -0.003   0.005  -0.002   0.008  -0.016   0.006
 12.778  16.974  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.964  -0.001   0.001   7.783   0.003  -0.002
  0.005   0.007  -0.001  -3.961  -0.000   0.003   7.777   0.001
 -0.002  -0.003   0.001  -0.000  -3.965  -0.002   0.001   7.785
  0.008   0.010   7.783   0.003  -0.002 -17.388  -0.007   0.003
 -0.016  -0.022   0.003   7.777   0.001  -0.007 -17.374  -0.004
  0.006   0.008  -0.002   0.001   7.785   0.003  -0.004 -17.391
 total augmentation occupancy for first ion, spin component:           1
  7.126  -3.125  -0.099   0.090  -0.009  -0.026   0.032  -0.007
 -3.125   1.467   0.100  -0.137   0.037   0.018  -0.024   0.006
 -0.099   0.100   1.510  -0.076   0.011   0.136   0.004  -0.003
  0.090  -0.137  -0.076   1.600  -0.057   0.004   0.127   0.002
 -0.009   0.037   0.011  -0.057   1.476  -0.003   0.002   0.136
 -0.026   0.018   0.136   0.004  -0.003   0.014   0.001  -0.001
  0.032  -0.024   0.004   0.127   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.136  -0.001   0.001   0.014


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0034
    FORHF :  cpu time  150.3650: real time  150.8616
    FORNL :  cpu time    0.0431: real time    0.0432
    STRESS:  cpu time    0.1159: real time    0.1162
    FORCOR:  cpu time    0.0977: real time    0.0980
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.91138

 E6    (eV) :    -1.0100
 E8    (eV) :    -0.9014
 % E8        : 47.16
    FORVDW:  cpu time    0.1399: real time    0.1406

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    88.49233    88.49233    88.49233
  Ewald     214.17990    41.12461 -1304.38560     0.05968    -0.00052    -0.08478
  Hartree   616.21790   517.41786  -382.52195     0.01328     0.00878    -0.04868
  E(xc)    -130.85667  -131.05475  -131.83558     0.00040    -0.00012     0.00102
  Local   -1353.22595 -1090.74097  1114.44935    -0.06096    -0.01213     0.12417
  n-local   -70.62667   -73.67623   -81.81781    -0.00025    -0.00028     0.00034
  augment     2.52305     2.92226     4.27117    -0.00025     0.00003    -0.00024
  Kinetic   670.38902   682.47570   729.72201    -0.00664     0.00793    -0.02025
  Fock      -36.83549   -37.01014   -37.25503    -0.00012     0.00014    -0.00035
  vdW        -1.91953    -1.95359    -1.79820     0.00001    -0.00002    -0.00042
  -------------------------------------------------------------------------------------
  Total      -1.66212    -2.00293    -2.67931     0.00515     0.00382    -0.02919
  in kB     -33.08130   -39.86450   -53.32659     0.10243     0.07598    -0.58092
  external pressure =      -42.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       80.50
      direct lattice vectors                 reciprocal lattice vectors
     3.992758358  0.000020514 -0.000120867     0.250456594  0.000008511  0.104750845
    -0.000153670  4.297682167  0.000018216     0.000002030  0.232683112  0.106566757
    -1.961984919 -2.148523883  4.691230378     0.000006453 -0.000000903  0.213165980

  length of vectors
     3.992758359  4.297682169  5.520252001     0.271479733  0.255925583  0.213165980


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.688E+01 -.352E+02 0.120E+03   0.868E+01 0.378E+02 -.125E+03   -.170E+01 -.241E+01 0.482E+01
   -.687E+01 0.353E+02 -.120E+03   0.868E+01 -.378E+02 0.126E+03   -.170E+01 0.241E+01 -.482E+01
   -.693E+01 -.352E+02 -.120E+03   0.873E+01 0.378E+02 0.125E+03   -.170E+01 -.241E+01 -.482E+01
   -.688E+01 0.353E+02 0.120E+03   0.869E+01 -.378E+02 -.126E+03   -.170E+01 0.241E+01 0.483E+01
   -.998E+01 -.233E+02 0.622E+02   0.115E+02 0.255E+02 -.673E+02   -.157E+01 -.226E+01 0.519E+01
   -.101E+02 0.233E+02 -.622E+02   0.116E+02 -.254E+02 0.673E+02   -.159E+01 0.225E+01 -.519E+01
   -.101E+02 -.233E+02 -.622E+02   0.116E+02 0.255E+02 0.673E+02   -.158E+01 -.225E+01 -.519E+01
   -.996E+01 0.233E+02 0.621E+02   0.114E+02 -.254E+02 -.672E+02   -.157E+01 0.225E+01 0.519E+01
   0.124E+02 -.396E+02 0.131E+03   -.202E+02 0.507E+02 -.149E+03   0.731E+01 -.104E+02 0.163E+02
   0.124E+02 0.396E+02 -.131E+03   -.202E+02 -.507E+02 0.149E+03   0.731E+01 0.104E+02 -.163E+02
   0.125E+02 -.396E+02 -.131E+03   -.202E+02 0.507E+02 0.149E+03   0.731E+01 -.104E+02 -.163E+02
   0.124E+02 0.396E+02 0.131E+03   -.202E+02 -.507E+02 -.149E+03   0.732E+01 0.104E+02 0.163E+02
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.191E-01 -.266E-01   0.320E-13 0.142E-13 0.284E-13   0.161E+02 -.186E-01 0.251E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34113      1.72051      4.21202         0.031385      0.032357     -0.057565
      0.30706      0.32566      0.73170         0.032105     -0.030631      0.056259
      2.30326      1.72016      0.73134         0.032841      0.033407      0.055939
     -1.65531      0.32601      4.21107         0.032910     -0.032592     -0.053335
      0.64125      2.14204      3.23991        -0.151467     -0.164221      0.319322
      0.60851     -0.09424      1.70451        -0.153675      0.161312     -0.327470
      2.60405      2.14123      1.70372        -0.151859     -0.163139     -0.322480
      2.63684     -0.09394      3.23770        -0.149138      0.160619      0.329479
     -1.12784      1.67501      4.29964         0.119196     -0.071754      0.083332
      2.83079      0.37096      0.64421         0.118002      0.073074     -0.086220
      0.83436      1.67464      0.64297         0.119298     -0.071890     -0.081690
      0.86850      0.37137      4.29916         0.120402      0.073458      0.084428
 -----------------------------------------------------------------------------------
    total drift:                               -0.001275     -0.000156      0.000082


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.06427137 eV

  energy  without entropy=      -97.06427137  energy(sigma->0) =      -97.06427137
  enthalpy is  TOTEN    =       -97.06422113 eV   P V=        0.00005024

 d Force = 0.3270289E-01[ 0.168E-01, 0.486E-01]  d Energy = 0.5924980E-01-0.265E-01
 d Force =-0.1320846E+01[-0.135E+01,-0.129E+01]  d Ewald  = 0.3343253E+01-0.466E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1028


--------------------------------------------------------------------------------------------------------


 Steepest descent step on ions:
 trial-energy change:   -0.059250  1 .order   -0.058896   -0.081718   -0.036074
  (g-gl).g = 0.817E-01      g.g   = 0.817E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.487E-01   g(Stress)= 0.330E-01 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.73148  (harmonic =   1.79034) maximal distance =0.01332693
 next E    =   -97.077553   (d E  =  -0.07258)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0104: real time    0.0110
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0172: real time    0.0173
    ORTHCH:  cpu time    0.0153: real time    0.0153
    CHARGE:  cpu time    0.0694: real time    0.0695
 writing wavefunctions
     LOOP+:  cpu time 1726.0138: real time 1731.8662


--------------------------------------- Iteration      3(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.0974
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   98.8090: real time   99.1477
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.9824: real time   99.3228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4538999E-01  (-0.4064968E-01)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4322363 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.05147520
  Ewald energy   TEWEN  =     -1051.49842768
  -Hartree energ DENC   =      -752.10243002
  -exchange      EXHF   =        92.34560058
  -V(xc)+E(xc)   XCENC  =       120.64613602
  PAW double counting   =      3614.65245595    -3624.35327239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.89690054
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10750325 eV

  energy without entropy =      -95.10750325  energy(sigma->0) =      -95.10750325
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.5831: real time   98.9146
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.7540: real time   99.0862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2926479E-01  (-0.1803142E-01)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4313552 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.05147520
  Ewald energy   TEWEN  =     -1051.49842768
  -Hartree energ DENC   =      -750.28906080
  -exchange      EXHF   =        92.29536628
  -V(xc)+E(xc)   XCENC  =       120.57656699
  PAW double counting   =      3631.85345471    -3641.53470738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.63929497
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13676804 eV

  energy without entropy =      -95.13676804  energy(sigma->0) =      -95.13676804
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0964
    SETDIJ:  cpu time    0.0029: real time    0.0030
    TRIAL :  cpu time   98.8024: real time   99.1350
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.9718: real time   99.3068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1235052E-01  (-0.6172984E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4326263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.05147520
  Ewald energy   TEWEN  =     -1051.49842768
  -Hartree energ DENC   =      -749.79537845
  -exchange      EXHF   =        92.28848324
  -V(xc)+E(xc)   XCENC  =       120.56095092
  PAW double counting   =      3643.39592829    -3653.06913555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -271.13087415
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14911856 eV

  energy without entropy =      -95.14911856  energy(sigma->0) =      -95.14911856
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   98.8617: real time   99.2747
    CORREC:  cpu time    0.0006: real time    0.1018
    CHARGE:  cpu time    0.0753: real time    0.0756
    --------------------------------------------
      LOOP:  cpu time   99.0388: real time   99.5536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3998887E-02  (-0.1551863E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4336664 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.05147520
  Ewald energy   TEWEN  =     -1051.49842768
  -Hartree energ DENC   =      -750.21013098
  -exchange      EXHF   =        92.30821108
  -V(xc)+E(xc)   XCENC  =       120.58076834
  PAW double counting   =      3648.10579057    -3657.78031614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.75834747
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15311745 eV

  energy without entropy =      -95.15311745  energy(sigma->0) =      -95.15311745
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1034: real time    0.1037
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   98.5805: real time   98.9682
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.7554: real time   99.1687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8588453E-03  (-0.4229960E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4337623 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.05147520
  Ewald energy   TEWEN  =     -1051.49842768
  -Hartree energ DENC   =      -750.53123545
  -exchange      EXHF   =        92.32194311
  -V(xc)+E(xc)   XCENC  =       120.59524564
  PAW double counting   =      3650.72349980    -3660.39953147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.46480507
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15397630 eV

  energy without entropy =      -95.15397630  energy(sigma->0) =      -95.15397630
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.7540: real time   99.1158
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.9249: real time   99.2872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2457748E-03  (-0.2225962E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4334466 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.05147520
  Ewald energy   TEWEN  =     -1051.49842768
  -Hartree energ DENC   =      -750.52730797
  -exchange      EXHF   =        92.32330047
  -V(xc)+E(xc)   XCENC  =       120.59561305
  PAW double counting   =      3653.01493534    -3662.68996070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.47170941
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15422207 eV

  energy without entropy =      -95.15422207  energy(sigma->0) =      -95.15422207
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0967
    SETDIJ:  cpu time    0.0043: real time    0.0043
    TRIAL :  cpu time   98.6774: real time   99.0350
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0699: real time    0.0702
    --------------------------------------------
      LOOP:  cpu time   98.8483: real time   99.2069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1434796E-03  (-0.1063300E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4333811 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.05147520
  Ewald energy   TEWEN  =     -1051.49842768
  -Hartree energ DENC   =      -750.41613543
  -exchange      EXHF   =        92.32014253
  -V(xc)+E(xc)   XCENC  =       120.59115036
  PAW double counting   =      3654.40324999    -3664.07661873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.57706140
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15436555 eV

  energy without entropy =      -95.15436555  energy(sigma->0) =      -95.15436555
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0964
    SETDIJ:  cpu time    0.0043: real time    0.0043
    TRIAL :  cpu time   98.4921: real time   98.8859
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.6626: real time   99.0571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7544212E-04  (-0.5271985E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4335576 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.05147520
  Ewald energy   TEWEN  =     -1051.49842768
  -Hartree energ DENC   =      -750.39426388
  -exchange      EXHF   =        92.31930936
  -V(xc)+E(xc)   XCENC  =       120.59011005
  PAW double counting   =      3654.37182166    -3664.04492614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.59739919
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15444099 eV

  energy without entropy =      -95.15444099  energy(sigma->0) =      -95.15444099
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.5933: real time   98.9465
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.7643: real time   99.1180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3849633E-04  (-0.2301818E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4337486 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.05147520
  Ewald energy   TEWEN  =     -1051.49842768
  -Hartree energ DENC   =      -750.43042159
  -exchange      EXHF   =        92.32016094
  -V(xc)+E(xc)   XCENC  =       120.59140068
  PAW double counting   =      3653.65121155    -3663.32502655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.56271166
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15447949 eV

  energy without entropy =      -95.15447949  energy(sigma->0) =      -95.15447949
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.7485: real time   99.0908
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.9197: real time   99.2625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1643758E-04  (-0.9546769E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4338484 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.05147520
  Ewald energy   TEWEN  =     -1051.49842768
  -Hartree energ DENC   =      -750.45721813
  -exchange      EXHF   =        92.32073984
  -V(xc)+E(xc)   XCENC  =       120.59235705
  PAW double counting   =      3652.98107377    -3662.65559885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.53675674
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15449593 eV

  energy without entropy =      -95.15449593  energy(sigma->0) =      -95.15449593
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0049
    TRIAL :  cpu time   98.6137: real time   98.9471
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.7848: real time   99.1186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6708902E-05  (-0.4084118E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4338665 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.05147520
  Ewald energy   TEWEN  =     -1051.49842768
  -Hartree energ DENC   =      -750.45857226
  -exchange      EXHF   =        92.32061066
  -V(xc)+E(xc)   XCENC  =       120.59233184
  PAW double counting   =      3652.64995287    -3662.32480904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.53492386
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15450263 eV

  energy without entropy =      -95.15450263  energy(sigma->0) =      -95.15450263
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.7713: real time   99.1117
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0699: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   98.9425: real time   99.2834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2889868E-05  (-0.1799820E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4338618 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.05147520
  Ewald energy   TEWEN  =     -1051.49842768
  -Hartree energ DENC   =      -750.45082966
  -exchange      EXHF   =        92.32029736
  -V(xc)+E(xc)   XCENC  =       120.59196673
  PAW double counting   =      3652.60487138    -3662.27976052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.54195796
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15450552 eV

  energy without entropy =      -95.15450552  energy(sigma->0) =      -95.15450552
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.7624: real time   99.0931
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.9333: real time   99.2645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1369972E-05  (-0.8806371E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4338642 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.05147520
  Ewald energy   TEWEN  =     -1051.49842768
  -Hartree energ DENC   =      -750.44851788
  -exchange      EXHF   =        92.32021102
  -V(xc)+E(xc)   XCENC  =       120.59183217
  PAW double counting   =      3652.66232031    -3662.33717237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.54408729
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15450689 eV

  energy without entropy =      -95.15450689  energy(sigma->0) =      -95.15450689
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.6260: real time   98.9524
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   98.3816: real time   98.7643
    CHARGE:  cpu time    0.0716: real time    0.0719
    --------------------------------------------
      LOOP:  cpu time  197.1806: real time  197.8902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7272004E-06  (-0.4695377E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4338719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.05147520
  Ewald energy   TEWEN  =     -1051.49842768
  -Hartree energ DENC   =      -750.45083177
  -exchange      EXHF   =        92.32036089
  -V(xc)+E(xc)   XCENC  =       120.59189645
  PAW double counting   =      3652.71704185    -3662.39188782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.54191965
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15450762 eV

  energy without entropy =      -95.15450762  energy(sigma->0) =      -95.15450762
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9387


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -49.1050       2 -49.1054       3 -49.1056       4 -49.1052       5 -30.4858
       6 -30.4847       7 -30.4850       8 -30.4844       9 -60.9264      10 -60.9273
      11 -60.9265      12 -60.9272
 
 
 
 E-fermi :   3.1743     XC(G=0):  -8.3538     alpha+bet :-10.7369


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.9359      2.00000
      2     -16.2056      2.00000
      3     -15.4806      2.00000
      4     -15.2719      2.00000
      5     -11.7879      2.00000
      6     -10.0807      2.00000
      7      -9.3795      2.00000
      8      -7.6592      2.00000
      9      -7.2764      2.00000
     10      -6.2920      2.00000
     11      -5.7129      2.00000
     12      -4.9993      2.00000
     13      -4.4555      2.00000
     14      -3.6945      2.00000
     15      -2.3379      2.00000
     16      -1.5453      2.00000
     17       1.1110      2.00000
     18       1.9891      2.00000
     19       2.7327      2.00000
     20       2.9319      2.00000
     21      10.1285      0.00000
     22      10.8194      0.00000
     23      11.0363      0.00000
     24      11.9645      0.00000
     25      12.6227      0.00000
     26      12.6742      0.00000
     27      13.8771      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.4723      2.00000
      2     -17.0099      2.00000
      3     -15.9086      2.00000
      4     -15.2995      2.00000
      5     -11.2658      2.00000
      6     -10.6857      2.00000
      7      -9.6165      2.00000
      8      -7.1984      2.00000
      9      -6.7205      2.00000
     10      -5.2106      2.00000
     11      -4.9547      2.00000
     12      -4.5493      2.00000
     13      -4.2626      2.00000
     14      -3.7907      2.00000
     15      -3.0800      2.00000
     16      -2.2477      2.00000
     17       1.3789      2.00000
     18       1.4705      2.00000
     19       2.0279      2.00000
     20       2.4793      2.00000
     21      10.3372      0.00000
     22      11.6533      0.00000
     23      11.8793      0.00000
     24      12.0965      0.00000
     25      12.8950      0.00000
     26      12.9755      0.00000
     27      13.4348      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.1139      2.00000
      2     -19.1131      2.00000
      3     -15.3099      2.00000
      4     -15.3080      2.00000
      5     -11.9110      2.00000
      6     -11.9081      2.00000
      7      -6.8573      2.00000
      8      -6.8548      2.00000
      9      -6.0735      2.00000
     10      -6.0718      2.00000
     11      -4.9323      2.00000
     12      -4.9317      2.00000
     13      -3.2756      2.00000
     14      -3.2740      2.00000
     15      -2.9752      2.00000
     16      -2.9743      2.00000
     17       0.9243      2.00000
     18       0.9296      2.00000
     19       1.8588      2.00000
     20       1.8606      2.00000
     21      11.1051      0.00000
     22      11.1060      0.00000
     23      11.6070      0.00000
     24      11.6089      0.00000
     25      13.2730      0.00000
     26      13.2769      0.00000
     27      13.6903      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.5635      2.00000
      2     -17.8284      2.00000
      3     -14.9908      2.00000
      4     -14.2925      2.00000
      5     -11.6895      2.00000
      6     -11.3114      2.00000
      7      -7.9673      2.00000
      8      -7.7999      2.00000
      9      -7.6301      2.00000
     10      -6.6119      2.00000
     11      -5.6806      2.00000
     12      -4.1451      2.00000
     13      -3.9807      2.00000
     14      -3.1711      2.00000
     15      -3.0986      2.00000
     16      -1.5372      2.00000
     17       0.8159      2.00000
     18       1.8719      2.00000
     19       2.2908      2.00000
     20       2.5468      2.00000
     21       9.5339      0.00000
     22      10.9443      0.00000
     23      11.7438      0.00000
     24      11.9935      0.00000
     25      12.3386      0.00000
     26      12.8705      0.00000
     27      13.3508      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0937      2.00000
      2     -17.4423      2.00000
      3     -16.6998      2.00000
      4     -14.8751      2.00000
      5     -11.6985      2.00000
      6      -9.8135      2.00000
      7      -9.1953      2.00000
      8      -7.0679      2.00000
      9      -6.5652      2.00000
     10      -5.8963      2.00000
     11      -5.5943      2.00000
     12      -4.0765      2.00000
     13      -3.9071      2.00000
     14      -3.2552      2.00000
     15      -2.9604      2.00000
     16      -2.0410      2.00000
     17       0.7646      2.00000
     18       1.4064      2.00000
     19       1.4953      2.00000
     20       2.2627      2.00000
     21       9.9542      0.00000
     22      11.1345      0.00000
     23      11.7622      0.00000
     24      12.3671      0.00000
     25      12.5954      0.00000
     26      13.1542      0.00000
     27      13.6016      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.7782      2.00000
      2     -18.7476      2.00000
      3     -16.3169      2.00000
      4     -16.2825      2.00000
      5     -10.9659      2.00000
      6     -10.8452      2.00000
      7      -7.7606      2.00000
      8      -7.6309      2.00000
      9      -5.5428      2.00000
     10      -5.2826      2.00000
     11      -4.6996      2.00000
     12      -4.5224      2.00000
     13      -3.2827      2.00000
     14      -3.1983      2.00000
     15      -3.1329      2.00000
     16      -3.0476      2.00000
     17       0.6576      2.00000
     18       1.0032      2.00000
     19       1.0661      2.00000
     20       1.6406      2.00000
     21      10.8357      0.00000
     22      10.9340      0.00000
     23      11.6551      0.00000
     24      11.9703      0.00000
     25      12.8676      0.00000
     26      13.3347      0.00000
     27      13.9183      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1168      2.00000
      2     -17.4132      2.00000
      3     -16.6811      2.00000
      4     -14.8740      2.00000
      5     -11.6291      2.00000
      6      -9.8694      2.00000
      7      -9.2411      2.00000
      8      -7.1945      2.00000
      9      -6.4135      2.00000
     10      -5.9715      2.00000
     11      -5.5353      2.00000
     12      -4.1521      2.00000
     13      -3.9278      2.00000
     14      -3.4146      2.00000
     15      -2.9462      2.00000
     16      -2.0747      2.00000
     17       1.1003      2.00000
     18       1.4901      2.00000
     19       1.8459      2.00000
     20       1.8473      2.00000
     21       9.7376      0.00000
     22      11.5142      0.00000
     23      11.6735      0.00000
     24      12.6689      0.00000
     25      12.6971      0.00000
     26      13.1763      0.00000
     27      13.6125      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.5023      2.00000
      2     -19.4634      2.00000
      3     -14.3228      2.00000
      4     -14.3027      2.00000
      5     -11.6762      2.00000
      6     -11.6603      2.00000
      7      -8.3943      2.00000
      8      -8.2388      2.00000
      9      -6.3255      2.00000
     10      -6.1497      2.00000
     11      -5.0543      2.00000
     12      -5.0091      2.00000
     13      -3.9187      2.00000
     14      -3.3681      2.00000
     15      -2.1256      2.00000
     16      -1.9297      2.00000
     17       0.9238      2.00000
     18       1.1998      2.00000
     19       1.8424      2.00000
     20       2.1432      2.00000
     21      10.0101      0.00000
     22      11.1159      0.00000
     23      11.8343      0.00000
     24      12.0064      0.00000
     25      12.4699      0.00000
     26      12.7481      0.00000
     27      14.0144      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.0638      2.00000
      2     -19.0201      2.00000
      3     -15.8246      2.00000
      4     -15.7953      2.00000
      5     -10.8079      2.00000
      6     -10.6489      2.00000
      7      -7.5549      2.00000
      8      -7.4550      2.00000
      9      -6.8100      2.00000
     10      -6.7300      2.00000
     11      -4.6995      2.00000
     12      -4.5119      2.00000
     13      -3.7303      2.00000
     14      -3.2223      2.00000
     15      -2.1845      2.00000
     16      -2.1483      2.00000
     17       0.6447      2.00000
     18       0.8374      2.00000
     19       1.2671      2.00000
     20       1.8130      2.00000
     21      10.3525      0.00000
     22      10.9516      0.00000
     23      11.4083      0.00000
     24      12.2455      0.00000
     25      12.7972      0.00000
     26      13.2101      0.00000
     27      13.8298      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.7785      2.00000
      2     -17.7778      2.00000
      3     -17.7348      2.00000
      4     -17.7339      2.00000
      5      -9.3919      2.00000
      6      -9.3853      2.00000
      7      -9.1530      2.00000
      8      -9.1463      2.00000
      9      -4.4390      2.00000
     10      -4.4341      2.00000
     11      -4.3062      2.00000
     12      -4.3020      2.00000
     13      -3.3852      2.00000
     14      -3.3732      2.00000
     15      -3.3111      2.00000
     16      -3.2973      2.00000
     17       0.3429      2.00000
     18       0.3503      2.00000
     19       1.0369      2.00000
     20       1.0430      2.00000
     21      11.3610      0.00000
     22      11.3726      0.00000
     23      11.8756      0.00000
     24      11.8809      0.00000
     25      12.8991      0.00000
     26      12.9296      0.00000
     27      13.3553      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.9118      2.00000
      2     -16.2680      2.00000
      3     -15.4957      2.00000
      4     -15.2870      2.00000
      5     -11.7868      2.00000
      6     -10.0349      2.00000
      7      -9.5213      2.00000
      8      -7.8014      2.00000
      9      -6.8883      2.00000
     10      -6.2622      2.00000
     11      -5.5271      2.00000
     12      -5.2066      2.00000
     13      -4.1137      2.00000
     14      -3.6751      2.00000
     15      -2.4010      2.00000
     16      -1.5888      2.00000
     17       0.8571      2.00000
     18       1.9701      2.00000
     19       2.3875      2.00000
     20       3.1302      2.00000
     21      10.1044      0.00000
     22      10.5715      0.00000
     23      10.7837      0.00000
     24      11.1577      0.00000
     25      12.1816      0.00000
     26      12.6472      0.00000
     27      14.6494      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4389      2.00000
      2     -17.0356      2.00000
      3     -15.9875      2.00000
      4     -15.3111      2.00000
      5     -11.1931      2.00000
      6     -10.7430      2.00000
      7      -9.5914      2.00000
      8      -7.4858      2.00000
      9      -6.3300      2.00000
     10      -5.1040      2.00000
     11      -4.8681      2.00000
     12      -4.4628      2.00000
     13      -4.1214      2.00000
     14      -3.9273      2.00000
     15      -3.1429      2.00000
     16      -2.0187      2.00000
     17       0.8957      2.00000
     18       1.4572      2.00000
     19       1.6115      2.00000
     20       2.7800      2.00000
     21      10.0380      0.00000
     22      10.8669      0.00000
     23      11.8528      0.00000
     24      12.1955      0.00000
     25      12.6042      0.00000
     26      12.6886      0.00000
     27      13.9436      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.1343      2.00000
      2     -19.0910      2.00000
      3     -15.3370      2.00000
      4     -15.2838      2.00000
      5     -11.9456      2.00000
      6     -11.8759      2.00000
      7      -6.8613      2.00000
      8      -6.8172      2.00000
      9      -6.3130      2.00000
     10      -5.7970      2.00000
     11      -5.1406      2.00000
     12      -4.7833      2.00000
     13      -3.2841      2.00000
     14      -3.2628      2.00000
     15      -3.0150      2.00000
     16      -2.9343      2.00000
     17       0.6665      2.00000
     18       1.3164      2.00000
     19       1.4453      2.00000
     20       2.1903      2.00000
     21      10.5140      0.00000
     22      11.5057      0.00000
     23      11.5442      0.00000
     24      11.7191      0.00000
     25      13.1924      0.00000
     26      13.3334      0.00000
     27      13.5311      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4718      2.00000
      2     -17.0088      2.00000
      3     -15.9097      2.00000
      4     -15.3000      2.00000
      5     -11.2693      2.00000
      6     -10.6884      2.00000
      7      -9.6160      2.00000
      8      -7.2062      2.00000
      9      -6.7090      2.00000
     10      -5.1990      2.00000
     11      -4.9614      2.00000
     12      -4.5417      2.00000
     13      -4.2673      2.00000
     14      -3.7919      2.00000
     15      -3.0777      2.00000
     16      -2.2456      2.00000
     17       1.3739      2.00000
     18       1.4739      2.00000
     19       2.0450      2.00000
     20       2.4640      2.00000
     21      10.3361      0.00000
     22      11.6342      0.00000
     23      11.8559      0.00000
     24      12.0987      0.00000
     25      12.8931      0.00000
     26      12.9658      0.00000
     27      13.4108      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5291      2.00000
      2     -17.8725      2.00000
      3     -15.0108      2.00000
      4     -14.3453      2.00000
      5     -11.6658      2.00000
      6     -11.3781      2.00000
      7      -7.9780      2.00000
      8      -7.6365      2.00000
      9      -7.5707      2.00000
     10      -6.7764      2.00000
     11      -5.1684      2.00000
     12      -4.1606      2.00000
     13      -3.9994      2.00000
     14      -3.3024      2.00000
     15      -3.0623      2.00000
     16      -1.4977      2.00000
     17       0.5455      2.00000
     18       1.7724      2.00000
     19       1.9731      2.00000
     20       2.8171      2.00000
     21       9.8391      0.00000
     22      10.6088      0.00000
     23      11.1694      0.00000
     24      11.5332      0.00000
     25      12.0906      0.00000
     26      12.9188      0.00000
     27      13.9941      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0694      2.00000
      2     -17.4725      2.00000
      3     -16.7167      2.00000
      4     -14.8792      2.00000
      5     -11.7680      2.00000
      6      -9.7571      2.00000
      7      -9.1534      2.00000
      8      -6.8405      2.00000
      9      -6.7635      2.00000
     10      -5.8595      2.00000
     11      -5.6591      2.00000
     12      -3.9608      2.00000
     13      -3.9175      2.00000
     14      -3.0482      2.00000
     15      -3.0375      2.00000
     16      -1.9985      2.00000
     17       0.4567      2.00000
     18       1.1141      2.00000
     19       1.5855      2.00000
     20       2.4777      2.00000
     21      10.0268      0.00000
     22      11.1847      0.00000
     23      11.3744      0.00000
     24      11.8639      0.00000
     25      12.7795      0.00000
     26      12.9760      0.00000
     27      13.6921      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.7774      2.00000
      2     -18.7468      2.00000
      3     -16.3180      2.00000
      4     -16.2836      2.00000
      5     -10.9702      2.00000
      6     -10.8497      2.00000
      7      -7.7524      2.00000
      8      -7.6222      2.00000
      9      -5.5513      2.00000
     10      -5.2960      2.00000
     11      -4.6920      2.00000
     12      -4.5196      2.00000
     13      -3.2772      2.00000
     14      -3.1962      2.00000
     15      -3.1308      2.00000
     16      -3.0411      2.00000
     17       0.6668      2.00000
     18       1.0078      2.00000
     19       1.0578      2.00000
     20       1.6266      2.00000
     21      10.8215      0.00000
     22      10.9400      0.00000
     23      11.6596      0.00000
     24      11.9780      0.00000
     25      12.8478      0.00000
     26      13.3393      0.00000
     27      13.9187      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0931      2.00000
      2     -17.4430      2.00000
      3     -16.6983      2.00000
      4     -14.8771      2.00000
      5     -11.7017      2.00000
      6      -9.8114      2.00000
      7      -9.2034      2.00000
      8      -7.0620      2.00000
      9      -6.5690      2.00000
     10      -5.8823      2.00000
     11      -5.5947      2.00000
     12      -4.0691      2.00000
     13      -3.9180      2.00000
     14      -3.2495      2.00000
     15      -2.9612      2.00000
     16      -2.0379      2.00000
     17       0.7552      2.00000
     18       1.4139      2.00000
     19       1.5108      2.00000
     20       2.2436      2.00000
     21       9.9581      0.00000
     22      11.1220      0.00000
     23      11.7553      0.00000
     24      12.3566      0.00000
     25      12.5789      0.00000
     26      13.1825      0.00000
     27      13.6113      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.5081      2.00000
      2     -19.4574      2.00000
      3     -14.3181      2.00000
      4     -14.3080      2.00000
      5     -11.7393      2.00000
      6     -11.5967      2.00000
      7      -8.4053      2.00000
      8      -8.2125      2.00000
      9      -6.3134      2.00000
     10      -6.1884      2.00000
     11      -5.1137      2.00000
     12      -4.9217      2.00000
     13      -3.9634      2.00000
     14      -3.3642      2.00000
     15      -2.1610      2.00000
     16      -1.8774      2.00000
     17       1.0931      2.00000
     18       1.1214      2.00000
     19       1.6469      2.00000
     20       2.2779      2.00000
     21       9.9281      0.00000
     22      11.2616      0.00000
     23      11.6226      0.00000
     24      12.0844      0.00000
     25      12.2224      0.00000
     26      13.0531      0.00000
     27      13.7552      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0640      2.00000
      2     -19.0199      2.00000
      3     -15.8242      2.00000
      4     -15.7957      2.00000
      5     -10.8109      2.00000
      6     -10.6458      2.00000
      7      -7.5493      2.00000
      8      -7.4604      2.00000
      9      -6.8092      2.00000
     10      -6.7314      2.00000
     11      -4.7025      2.00000
     12      -4.5066      2.00000
     13      -3.7371      2.00000
     14      -3.2179      2.00000
     15      -2.1822      2.00000
     16      -2.1505      2.00000
     17       0.6381      2.00000
     18       0.8460      2.00000
     19       1.2751      2.00000
     20       1.8028      2.00000
     21      10.3507      0.00000
     22      10.9566      0.00000
     23      11.4020      0.00000
     24      12.2485      0.00000
     25      12.7898      0.00000
     26      13.2167      0.00000
     27      13.8842      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.7737      2.00000
      2     -17.7730      2.00000
      3     -17.7396      2.00000
      4     -17.7388      2.00000
      5      -9.2943      2.00000
      6      -9.2939      2.00000
      7      -9.2496      2.00000
      8      -9.2489      2.00000
      9      -4.4339      2.00000
     10      -4.4334      2.00000
     11      -4.3035      2.00000
     12      -4.3030      2.00000
     13      -3.3588      2.00000
     14      -3.3579      2.00000
     15      -3.3225      2.00000
     16      -3.3214      2.00000
     17       0.5731      2.00000
     18       0.5747      2.00000
     19       0.7867      2.00000
     20       0.7872      2.00000
     21      11.4767      0.00000
     22      11.4781      0.00000
     23      11.8688      0.00000
     24      11.8708      0.00000
     25      13.0798      0.00000
     26      13.0835      0.00000
     27      13.2191      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0639      2.00000
      2     -19.0200      2.00000
      3     -15.8241      2.00000
      4     -15.7957      2.00000
      5     -10.8103      2.00000
      6     -10.6463      2.00000
      7      -7.5494      2.00000
      8      -7.4608      2.00000
      9      -6.8094      2.00000
     10      -6.7310      2.00000
     11      -4.7022      2.00000
     12      -4.5065      2.00000
     13      -3.7371      2.00000
     14      -3.2181      2.00000
     15      -2.1816      2.00000
     16      -2.1514      2.00000
     17       0.6387      2.00000
     18       0.8454      2.00000
     19       1.2743      2.00000
     20       1.8040      2.00000
     21      10.3500      0.00000
     22      10.9570      0.00000
     23      11.4022      0.00000
     24      12.2473      0.00000
     25      12.7884      0.00000
     26      13.2181      0.00000
     27      13.8241      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5635      2.00000
      2     -17.8283      2.00000
      3     -14.9908      2.00000
      4     -14.2925      2.00000
      5     -11.6896      2.00000
      6     -11.3115      2.00000
      7      -7.9662      2.00000
      8      -7.8005      2.00000
      9      -7.6304      2.00000
     10      -6.6122      2.00000
     11      -5.6805      2.00000
     12      -4.1451      2.00000
     13      -3.9808      2.00000
     14      -3.1705      2.00000
     15      -3.0989      2.00000
     16      -1.5374      2.00000
     17       0.8159      2.00000
     18       1.8721      2.00000
     19       2.2908      2.00000
     20       2.5466      2.00000
     21       9.5340      0.00000
     22      10.9449      0.00000
     23      11.7432      0.00000
     24      11.9923      0.00000
     25      12.3383      0.00000
     26      12.8721      0.00000
     27      13.3507      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0937      2.00000
      2     -17.4422      2.00000
      3     -16.6997      2.00000
      4     -14.8756      2.00000
      5     -11.6978      2.00000
      6      -9.8138      2.00000
      7      -9.1960      2.00000
      8      -7.0679      2.00000
      9      -6.5655      2.00000
     10      -5.8962      2.00000
     11      -5.5935      2.00000
     12      -4.0755      2.00000
     13      -3.9063      2.00000
     14      -3.2563      2.00000
     15      -2.9601      2.00000
     16      -2.0419      2.00000
     17       0.7636      2.00000
     18       1.4079      2.00000
     19       1.4944      2.00000
     20       2.2631      2.00000
     21       9.9538      0.00000
     22      11.1336      0.00000
     23      11.7624      0.00000
     24      12.3665      0.00000
     25      12.5969      0.00000
     26      13.1540      0.00000
     27      13.6194      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.7781      2.00000
      2     -18.7477      2.00000
      3     -16.3164      2.00000
      4     -16.2830      2.00000
      5     -10.9649      2.00000
      6     -10.8462      2.00000
      7      -7.7612      2.00000
      8      -7.6303      2.00000
      9      -5.5431      2.00000
     10      -5.2822      2.00000
     11      -4.6997      2.00000
     12      -4.5226      2.00000
     13      -3.2833      2.00000
     14      -3.1990      2.00000
     15      -3.1326      2.00000
     16      -3.0465      2.00000
     17       0.6568      2.00000
     18       1.0040      2.00000
     19       1.0655      2.00000
     20       1.6413      2.00000
     21      10.8358      0.00000
     22      10.9343      0.00000
     23      11.6541      0.00000
     24      11.9703      0.00000
     25      12.8667      0.00000
     26      13.3349      0.00000
     27      13.9202      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1168      2.00000
      2     -17.4133      2.00000
      3     -16.6812      2.00000
      4     -14.8735      2.00000
      5     -11.6299      2.00000
      6      -9.8691      2.00000
      7      -9.2403      2.00000
      8      -7.1945      2.00000
      9      -6.4129      2.00000
     10      -5.9712      2.00000
     11      -5.5368      2.00000
     12      -4.1539      2.00000
     13      -3.9282      2.00000
     14      -3.4138      2.00000
     15      -2.9455      2.00000
     16      -2.0741      2.00000
     17       1.1012      2.00000
     18       1.4892      2.00000
     19       1.8455      2.00000
     20       1.8479      2.00000
     21       9.7380      0.00000
     22      11.5155      0.00000
     23      11.6737      0.00000
     24      12.6671      0.00000
     25      12.6946      0.00000
     26      13.1761      0.00000
     27      13.6018      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.8873      2.00000
      2     -16.3306      2.00000
      3     -15.5107      2.00000
      4     -15.3021      2.00000
      5     -11.7859      2.00000
      6      -9.9887      2.00000
      7      -9.6433      2.00000
      8      -7.8582      2.00000
      9      -6.5862      2.00000
     10      -6.2311      2.00000
     11      -5.3546      2.00000
     12      -5.3175      2.00000
     13      -3.8569      2.00000
     14      -3.6551      2.00000
     15      -2.4944      2.00000
     16      -1.6350      2.00000
     17       0.6405      2.00000
     18       2.0299      2.00000
     19       2.2136      2.00000
     20       3.0550      2.00000
     21       9.8644      0.00000
     22      10.2350      0.00000
     23      10.6654      0.00000
     24      11.0940      0.00000
     25      11.6613      0.00000
     26      12.5842      0.00000
     27      15.0317      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.4384      2.00000
      2     -17.0346      2.00000
      3     -15.9886      2.00000
      4     -15.3117      2.00000
      5     -11.1967      2.00000
      6     -10.7455      2.00000
      7      -9.5909      2.00000
      8      -7.4882      2.00000
      9      -6.3242      2.00000
     10      -5.0953      2.00000
     11      -4.8690      2.00000
     12      -4.4538      2.00000
     13      -4.1300      2.00000
     14      -3.9299      2.00000
     15      -3.1400      2.00000
     16      -2.0167      2.00000
     17       0.8906      2.00000
     18       1.4733      2.00000
     19       1.6149      2.00000
     20       2.7651      2.00000
     21      10.0294      0.00000
     22      10.8616      0.00000
     23      11.8447      0.00000
     24      12.1857      0.00000
     25      12.5972      0.00000
     26      12.6886      0.00000
     27      13.9068      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.1127      2.00000
      2     -19.1119      2.00000
      3     -15.3119      2.00000
      4     -15.3099      2.00000
      5     -11.9150      2.00000
      6     -11.9123      2.00000
      7      -6.8444      2.00000
      8      -6.8413      2.00000
      9      -6.0896      2.00000
     10      -6.0878      2.00000
     11      -4.9239      2.00000
     12      -4.9230      2.00000
     13      -3.2651      2.00000
     14      -3.2632      2.00000
     15      -2.9780      2.00000
     16      -2.9767      2.00000
     17       0.9403      2.00000
     18       0.9463      2.00000
     19       1.8403      2.00000
     20       1.8421      2.00000
     21      11.0781      0.00000
     22      11.0809      0.00000
     23      11.6043      0.00000
     24      11.6062      0.00000
     25      13.2635      0.00000
     26      13.2672      0.00000
     27      13.6785      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.5291      2.00000
      2     -17.8725      2.00000
      3     -15.0107      2.00000
      4     -14.3453      2.00000
      5     -11.6658      2.00000
      6     -11.3782      2.00000
      7      -7.9775      2.00000
      8      -7.6360      2.00000
      9      -7.5716      2.00000
     10      -6.7766      2.00000
     11      -5.1684      2.00000
     12      -4.1610      2.00000
     13      -3.9991      2.00000
     14      -3.3019      2.00000
     15      -3.0624      2.00000
     16      -1.4979      2.00000
     17       0.5455      2.00000
     18       1.7728      2.00000
     19       1.9728      2.00000
     20       2.8171      2.00000
     21       9.8392      0.00000
     22      10.6093      0.00000
     23      11.1697      0.00000
     24      11.5320      0.00000
     25      12.0900      0.00000
     26      12.9190      0.00000
     27      13.9948      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.0930      2.00000
      2     -17.4432      2.00000
      3     -16.6984      2.00000
      4     -14.8766      2.00000
      5     -11.7026      2.00000
      6      -9.8112      2.00000
      7      -9.2023      2.00000
      8      -7.0620      2.00000
      9      -6.5689      2.00000
     10      -5.8816      2.00000
     11      -5.5964      2.00000
     12      -4.0705      2.00000
     13      -3.9178      2.00000
     14      -3.2500      2.00000
     15      -2.9598      2.00000
     16      -2.0369      2.00000
     17       0.7562      2.00000
     18       1.4129      2.00000
     19       1.5116      2.00000
     20       2.2428      2.00000
     21       9.9587      0.00000
     22      11.1227      0.00000
     23      11.7549      0.00000
     24      12.3560      0.00000
     25      12.5779      0.00000
     26      13.1834      0.00000
     27      13.6157      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.7773      2.00000
      2     -18.7469      2.00000
      3     -16.3175      2.00000
      4     -16.2841      2.00000
      5     -10.9692      2.00000
      6     -10.8508      2.00000
      7      -7.7531      2.00000
      8      -7.6215      2.00000
      9      -5.5513      2.00000
     10      -5.2960      2.00000
     11      -4.6918      2.00000
     12      -4.5198      2.00000
     13      -3.2783      2.00000
     14      -3.1965      2.00000
     15      -3.1300      2.00000
     16      -3.0403      2.00000
     17       0.6664      2.00000
     18       1.0062      2.00000
     19       1.0586      2.00000
     20       1.6277      2.00000
     21      10.8216      0.00000
     22      10.9407      0.00000
     23      11.6583      0.00000
     24      11.9777      0.00000
     25      12.8478      0.00000
     26      13.3386      0.00000
     27      13.9225      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.0695      2.00000
      2     -17.4723      2.00000
      3     -16.7165      2.00000
      4     -14.8797      2.00000
      5     -11.7672      2.00000
      6      -9.7574      2.00000
      7      -9.1544      2.00000
      8      -6.8403      2.00000
      9      -6.7637      2.00000
     10      -5.8598      2.00000
     11      -5.6579      2.00000
     12      -3.9599      2.00000
     13      -3.9171      2.00000
     14      -3.0488      2.00000
     15      -3.0370      2.00000
     16      -1.9995      2.00000
     17       0.4554      2.00000
     18       1.1145      2.00000
     19       1.5857      2.00000
     20       2.4784      2.00000
     21      10.0252      0.00000
     22      11.1859      0.00000
     23      11.3746      0.00000
     24      11.8637      0.00000
     25      12.7806      0.00000
     26      12.9766      0.00000
     27      13.6907      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.5024      2.00000
      2     -19.4632      2.00000
      3     -14.3220      2.00000
      4     -14.3035      2.00000
      5     -11.6773      2.00000
      6     -11.6594      2.00000
      7      -8.3931      2.00000
      8      -8.2400      2.00000
      9      -6.3248      2.00000
     10      -6.1497      2.00000
     11      -5.0543      2.00000
     12      -5.0098      2.00000
     13      -3.9194      2.00000
     14      -3.3667      2.00000
     15      -2.1274      2.00000
     16      -1.9280      2.00000
     17       0.9220      2.00000
     18       1.2012      2.00000
     19       1.8435      2.00000
     20       2.1422      2.00000
     21      10.0101      0.00000
     22      11.1164      0.00000
     23      11.8360      0.00000
     24      12.0051      0.00000
     25      12.4692      0.00000
     26      12.7488      0.00000
     27      14.0181      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.0638      2.00000
      2     -19.0201      2.00000
      3     -15.8242      2.00000
      4     -15.7956      2.00000
      5     -10.8074      2.00000
      6     -10.6495      2.00000
      7      -7.5543      2.00000
      8      -7.4550      2.00000
      9      -6.8103      2.00000
     10      -6.7301      2.00000
     11      -4.6991      2.00000
     12      -4.5130      2.00000
     13      -3.7303      2.00000
     14      -3.2211      2.00000
     15      -2.1852      2.00000
     16      -2.1479      2.00000
     17       0.6429      2.00000
     18       0.8389      2.00000
     19       1.2669      2.00000
     20       1.8135      2.00000
     21      10.3518      0.00000
     22      10.9517      0.00000
     23      11.4089      0.00000
     24      12.2447      0.00000
     25      12.7958      0.00000
     26      13.2122      0.00000
     27      13.8374      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.7782      2.00000
      2     -17.7776      2.00000
      3     -17.7350      2.00000
      4     -17.7341      2.00000
      5      -9.3921      2.00000
      6      -9.3846      2.00000
      7      -9.1540      2.00000
      8      -9.1458      2.00000
      9      -4.4400      2.00000
     10      -4.4348      2.00000
     11      -4.3050      2.00000
     12      -4.3010      2.00000
     13      -3.3853      2.00000
     14      -3.3734      2.00000
     15      -3.3103      2.00000
     16      -3.2980      2.00000
     17       0.3410      2.00000
     18       0.3496      2.00000
     19       1.0384      2.00000
     20       1.0442      2.00000
     21      11.3615      0.00000
     22      11.3725      0.00000
     23      11.8743      0.00000
     24      11.8817      0.00000
     25      12.9002      0.00000
     26      12.9290      0.00000
     27      13.3647      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.615  12.773  -0.003   0.005  -0.002   0.008  -0.016   0.006
 12.773  16.967  -0.003   0.007  -0.003   0.010  -0.021   0.008
 -0.003  -0.003  -3.959  -0.001   0.001   7.774   0.003  -0.002
  0.005   0.007  -0.001  -3.957  -0.000   0.003   7.768   0.001
 -0.002  -0.003   0.001  -0.000  -3.960  -0.002   0.001   7.775
  0.008   0.010   7.774   0.003  -0.002 -17.368  -0.007   0.003
 -0.016  -0.021   0.003   7.768   0.001  -0.007 -17.355  -0.004
  0.006   0.008  -0.002   0.001   7.775   0.003  -0.004 -17.371
 total augmentation occupancy for first ion, spin component:           1
  7.216  -3.175  -0.091   0.080  -0.002  -0.025   0.031  -0.006
 -3.175   1.492   0.095  -0.134   0.033   0.017  -0.024   0.006
 -0.091   0.095   1.517  -0.081   0.013   0.138   0.003  -0.002
  0.080  -0.134  -0.081   1.618  -0.060   0.003   0.129   0.002
 -0.002   0.033   0.013  -0.060   1.482  -0.002   0.002   0.137
 -0.025   0.017   0.138   0.003  -0.002   0.014   0.001  -0.001
  0.031  -0.024   0.003   0.129   0.002   0.001   0.012   0.001
 -0.006   0.006  -0.002   0.002   0.137  -0.001   0.001   0.014


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0035: real time    0.0035
    FORHF :  cpu time  150.7800: real time  151.3075
    FORNL :  cpu time    0.0431: real time    0.0433
    STRESS:  cpu time    0.1162: real time    0.1167
    FORCOR:  cpu time    0.0982: real time    0.0985
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.92324

 E6    (eV) :    -1.0163
 E8    (eV) :    -0.9069
 % E8        : 47.16
    FORVDW:  cpu time    0.1414: real time    0.1422

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    89.05148    89.05148    89.05148
  Ewald     211.43467    39.18958 -1302.12500     0.06569    -0.00029    -0.11677
  Hartree   615.38634   516.77152  -381.70482     0.01455     0.01082    -0.07096
  E(xc)    -131.06441  -131.25918  -132.04105     0.00043    -0.00012     0.00095
  Local   -1350.45098 -1088.79234  1111.96394    -0.06748    -0.01500     0.17891
  n-local   -71.10766   -74.17398   -82.31510    -0.00012    -0.00017    -0.00030
  augment     2.52720     2.92658     4.25272    -0.00028     0.00004    -0.00017
  Kinetic   672.12252   684.19758   731.17911    -0.00847     0.00731    -0.01382
  Fock      -36.93974   -37.11889   -37.36376    -0.00015     0.00014    -0.00028
  vdW        -1.93216    -1.96562    -1.81400     0.00001    -0.00002    -0.00043
  -------------------------------------------------------------------------------------
  Total      -0.97273    -1.17329    -0.91648     0.00418     0.00271    -0.02287
  in kB     -19.48265   -23.49971   -18.35614     0.08376     0.05433    -0.45814
  external pressure =      -20.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       79.99
      direct lattice vectors                 reciprocal lattice vectors
     3.986660406  0.000035520 -0.000209278     0.250842030  0.000007253  0.105064412
    -0.000137243  4.289805206  0.000031540     0.000003534  0.233110032  0.106879341
    -1.959100860 -2.144578778  4.677515274     0.000011223 -0.000001572  0.213792699

  length of vectors
     3.986660411  4.289805209  5.506037001     0.271956347  0.256443913  0.213792700


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.657E+01 -.350E+02 0.121E+03   0.828E+01 0.375E+02 -.126E+03   -.173E+01 -.245E+01 0.499E+01
   -.656E+01 0.351E+02 -.121E+03   0.828E+01 -.375E+02 0.126E+03   -.173E+01 0.245E+01 -.500E+01
   -.662E+01 -.351E+02 -.121E+03   0.834E+01 0.375E+02 0.126E+03   -.173E+01 -.245E+01 -.499E+01
   -.657E+01 0.351E+02 0.121E+03   0.829E+01 -.375E+02 -.126E+03   -.173E+01 0.245E+01 0.500E+01
   -.102E+02 -.236E+02 0.630E+02   0.118E+02 0.261E+02 -.687E+02   -.163E+01 -.235E+01 0.537E+01
   -.103E+02 0.236E+02 -.630E+02   0.119E+02 -.260E+02 0.686E+02   -.164E+01 0.233E+01 -.537E+01
   -.102E+02 -.236E+02 -.630E+02   0.119E+02 0.260E+02 0.687E+02   -.164E+01 -.234E+01 -.537E+01
   -.101E+02 0.236E+02 0.630E+02   0.118E+02 -.260E+02 -.686E+02   -.163E+01 0.233E+01 0.538E+01
   0.124E+02 -.395E+02 0.131E+03   -.202E+02 0.506E+02 -.148E+03   0.730E+01 -.103E+02 0.161E+02
   0.124E+02 0.395E+02 -.131E+03   -.201E+02 -.505E+02 0.148E+03   0.731E+01 0.103E+02 -.161E+02
   0.124E+02 -.395E+02 -.131E+03   -.202E+02 0.505E+02 0.148E+03   0.730E+01 -.103E+02 -.160E+02
   0.124E+02 0.395E+02 0.131E+03   -.201E+02 -.506E+02 -.148E+03   0.731E+01 0.103E+02 0.161E+02
 -----------------------------------------------------------------------------------------------
   -.175E+02 0.191E-01 -.228E-01   -.355E-14 0.142E-13 -.284E-13   0.158E+02 -.186E-01 0.214E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34176      1.71897      4.19604        -0.085382     -0.123744      0.309572
      0.30783      0.32349      0.73321        -0.085881      0.125112     -0.314766
      2.30099      1.71864      0.73280        -0.084299     -0.124632     -0.313427
     -1.65162      0.32382      4.19514        -0.084247      0.124278      0.315254
      0.63823      2.13568      3.23594        -0.047906     -0.015849     -0.055386
      0.60554     -0.09163      1.69389        -0.048621      0.012822      0.049417
      2.59805      2.13487      1.69311        -0.047218     -0.014566      0.053292
      2.63078     -0.09133      3.23376        -0.045523      0.012521     -0.046302
     -1.12547      1.67138      4.28888         0.131051     -0.065986     -0.046166
      2.82715      0.37087      0.64040         0.132785      0.067578      0.045319
      0.83379      1.67099      0.63927         0.133221     -0.064843      0.048482
      0.86783      0.37129      4.28836         0.132020      0.067311     -0.045287
 -----------------------------------------------------------------------------------
    total drift:                               -0.001932     -0.000164      0.000085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.07774409 eV

  energy  without entropy=      -97.07774409  energy(sigma->0) =      -97.07774409
  enthalpy is  TOTEN    =       -97.07769417 eV   P V=        0.00004993

 d Force = 0.3061310E-02[-0.621E-02, 0.123E-01]  d Energy = 0.1347303E-01-0.104E-01
 d Force =-0.1006261E+01[-0.102E+01,-0.989E+00]  d Ewald  = 0.2419666E+01-0.343E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1029: real time    0.1032


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0106: real time    0.0112
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0152: real time    0.0153
    CHARGE:  cpu time    0.0694: real time    0.0698
 writing wavefunctions
     LOOP+:  cpu time 1634.0865: real time 1640.8017


--------------------------------------- Iteration      4(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1018
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   98.1542: real time   98.6147
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.3300: real time   98.7919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1873186E-01  (-0.1515980E-01)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4393230 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.39188073
  Ewald energy   TEWEN  =     -1050.91439939
  -Hartree energ DENC   =      -751.69332718
  -exchange      EXHF   =        92.44077117
  -V(xc)+E(xc)   XCENC  =       120.74569755
  PAW double counting   =      3656.74769969    -3666.45143098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.45052626
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13577504 eV

  energy without entropy =      -95.13577504  energy(sigma->0) =      -95.13577504
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.3249: real time   98.7639
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0693: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   98.4954: real time   98.9350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1158107E-01  (-0.8227942E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4384346 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.39188073
  Ewald energy   TEWEN  =     -1050.91439939
  -Hartree energ DENC   =      -751.59148283
  -exchange      EXHF   =        92.41492089
  -V(xc)+E(xc)   XCENC  =       120.71309109
  PAW double counting   =      3667.05846081    -3676.75295417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.51473285
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14735611 eV

  energy without entropy =      -95.14735611  energy(sigma->0) =      -95.14735611
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.0884: real time   98.5028
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.2595: real time   98.6742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5392919E-02  (-0.1975749E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4384947 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.39188073
  Ewald energy   TEWEN  =     -1050.91439939
  -Hartree energ DENC   =      -751.65986291
  -exchange      EXHF   =        92.40162670
  -V(xc)+E(xc)   XCENC  =       120.69515665
  PAW double counting   =      3675.19862971    -3684.88710238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.42653775
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15274903 eV

  energy without entropy =      -95.15274903  energy(sigma->0) =      -95.15274903
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   98.4534: real time   98.8636
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0690: real time    0.0692
    --------------------------------------------
      LOOP:  cpu time   98.6239: real time   99.0346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1086756E-02  (-0.3392160E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4388036 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.39188073
  Ewald energy   TEWEN  =     -1050.91439939
  -Hartree energ DENC   =      -751.77596468
  -exchange      EXHF   =        92.40283752
  -V(xc)+E(xc)   XCENC  =       120.69497844
  PAW double counting   =      3678.32523267    -3688.01276171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.31349899
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15383579 eV

  energy without entropy =      -95.15383579  energy(sigma->0) =      -95.15383579
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   98.3745: real time   98.7905
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.5454: real time   98.9618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1414959E-03  (-0.1308811E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4389936 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.39188073
  Ewald energy   TEWEN  =     -1050.91439939
  -Hartree energ DENC   =      -751.81842127
  -exchange      EXHF   =        92.40685715
  -V(xc)+E(xc)   XCENC  =       120.69883592
  PAW double counting   =      3678.84303337    -3688.53119951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.27842389
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15397728 eV

  energy without entropy =      -95.15397728  energy(sigma->0) =      -95.15397728
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0967
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   98.2439: real time   98.6511
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0681: real time    0.0692
    --------------------------------------------
      LOOP:  cpu time   98.4134: real time   98.8220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8286770E-04  (-0.1102353E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4390671 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.39188073
  Ewald energy   TEWEN  =     -1050.91439939
  -Hartree energ DENC   =      -751.80712678
  -exchange      EXHF   =        92.40884516
  -V(xc)+E(xc)   XCENC  =       120.70089484
  PAW double counting   =      3678.61634684    -3688.30491344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.29344774
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15406015 eV

  energy without entropy =      -95.15406015  energy(sigma->0) =      -95.15406015
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.0964
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.4056: real time   98.8100
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0687: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.5757: real time   98.9816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8436180E-04  (-0.6998428E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4391094 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.39188073
  Ewald energy   TEWEN  =     -1050.91439939
  -Hartree energ DENC   =      -751.79073162
  -exchange      EXHF   =        92.40910913
  -V(xc)+E(xc)   XCENC  =       120.70131899
  PAW double counting   =      3678.26525301    -3687.95389958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.31053541
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15414451 eV

  energy without entropy =      -95.15414451  energy(sigma->0) =      -95.15414451
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   98.2428: real time   98.6381
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0692: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   98.4136: real time   98.8093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5264693E-04  (-0.3212266E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4391699 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.39188073
  Ewald energy   TEWEN  =     -1050.91439939
  -Hartree energ DENC   =      -751.78723602
  -exchange      EXHF   =        92.40886348
  -V(xc)+E(xc)   XCENC  =       120.70130836
  PAW double counting   =      3677.93908033    -3687.62779222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.31376204
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15419716 eV

  energy without entropy =      -95.15419716  energy(sigma->0) =      -95.15419716
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.1230: real time   98.5170
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.2942: real time   98.6886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2319420E-04  (-0.1211195E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4392375 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.39188073
  Ewald energy   TEWEN  =     -1050.91439939
  -Hartree energ DENC   =      -751.78929062
  -exchange      EXHF   =        92.40861188
  -V(xc)+E(xc)   XCENC  =       120.70128917
  PAW double counting   =      3677.70476076    -3687.39365711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.31127540
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15422035 eV

  energy without entropy =      -95.15422035  energy(sigma->0) =      -95.15422035
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.5095: real time   98.9071
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0693: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.6804: real time   99.0784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8430833E-05  (-0.4411537E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4392856 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.39188073
  Ewald energy   TEWEN  =     -1050.91439939
  -Hartree energ DENC   =      -751.78872125
  -exchange      EXHF   =        92.40838808
  -V(xc)+E(xc)   XCENC  =       120.70122099
  PAW double counting   =      3677.57940286    -3687.26852051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.31133991
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15422878 eV

  energy without entropy =      -95.15422878  energy(sigma->0) =      -95.15422878
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.1492: real time   98.5372
    CORREC:  cpu time    0.0003: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.3202: real time   98.7086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3060546E-05  (-0.1889033E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4393081 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.39188073
  Ewald energy   TEWEN  =     -1050.91439939
  -Hartree energ DENC   =      -751.78598490
  -exchange      EXHF   =        92.40820982
  -V(xc)+E(xc)   XCENC  =       120.70111719
  PAW double counting   =      3677.55944531    -3687.24871573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.31364449
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15423184 eV

  energy without entropy =      -95.15423184  energy(sigma->0) =      -95.15423184
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.5153: real time   98.9057
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0694: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.6861: real time   99.0770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1388327E-05  (-0.9644140E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4393147 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.39188073
  Ewald energy   TEWEN  =     -1050.91439939
  -Hartree energ DENC   =      -751.78399107
  -exchange      EXHF   =        92.40810956
  -V(xc)+E(xc)   XCENC  =       120.70104435
  PAW double counting   =      3677.60940336    -3687.29873710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.31540328
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15423323 eV

  energy without entropy =      -95.15423323  energy(sigma->0) =      -95.15423323
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.2715: real time   98.6754
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   98.0118: real time   98.4056
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time  196.4547: real time  197.2529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7559970E-06  (-0.5121700E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4393152 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.39188073
  Ewald energy   TEWEN  =     -1050.91439939
  -Hartree energ DENC   =      -751.78342596
  -exchange      EXHF   =        92.40805997
  -V(xc)+E(xc)   XCENC  =       120.70101624
  PAW double counting   =      3677.67607548    -3687.36541906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.31589287
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15423399 eV

  energy without entropy =      -95.15423399  energy(sigma->0) =      -95.15423399
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0608


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -49.0702       2 -49.0705       3 -49.0708       4 -49.0703       5 -30.4323
       6 -30.4313       7 -30.4314       8 -30.4309       9 -60.9010      10 -60.9019
      11 -60.9012      12 -60.9018
 
 
 
 E-fermi :   3.2958     XC(G=0):  -8.3657     alpha+bet :-10.7780


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.9693      2.00000
      2     -16.2293      2.00000
      3     -15.4918      2.00000
      4     -15.2862      2.00000
      5     -11.8185      2.00000
      6     -10.0772      2.00000
      7      -9.3540      2.00000
      8      -7.6830      2.00000
      9      -7.2679      2.00000
     10      -6.3257      2.00000
     11      -5.6758      2.00000
     12      -5.0091      2.00000
     13      -4.4262      2.00000
     14      -3.6539      2.00000
     15      -2.3170      2.00000
     16      -1.5452      2.00000
     17       1.1330      2.00000
     18       2.0093      2.00000
     19       2.7732      2.00000
     20       3.0023      2.00000
     21      10.1542      0.00000
     22      10.8625      0.00000
     23      11.0710      0.00000
     24      12.0434      0.00000
     25      12.7049      0.00000
     26      12.7686      0.00000
     27      13.9378      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.5047      2.00000
      2     -17.0336      2.00000
      3     -15.9311      2.00000
      4     -15.3116      2.00000
      5     -11.2708      2.00000
      6     -10.6790      2.00000
      7      -9.6328      2.00000
      8      -7.1994      2.00000
      9      -6.7134      2.00000
     10      -5.1775      2.00000
     11      -4.9654      2.00000
     12      -4.5240      2.00000
     13      -4.2461      2.00000
     14      -3.7995      2.00000
     15      -3.0645      2.00000
     16      -2.2446      2.00000
     17       1.4124      2.00000
     18       1.4869      2.00000
     19       2.0620      2.00000
     20       2.5403      2.00000
     21      10.3679      0.00000
     22      11.7066      0.00000
     23      11.9558      0.00000
     24      12.1569      0.00000
     25      12.9891      0.00000
     26      13.0414      0.00000
     27      13.5075      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.1434      2.00000
      2     -19.1427      2.00000
      3     -15.3276      2.00000
      4     -15.3257      2.00000
      5     -11.9138      2.00000
      6     -11.9110      2.00000
      7      -6.8455      2.00000
      8      -6.8431      2.00000
      9      -6.0680      2.00000
     10      -6.0665      2.00000
     11      -4.9262      2.00000
     12      -4.9257      2.00000
     13      -3.2553      2.00000
     14      -3.2538      2.00000
     15      -2.9841      2.00000
     16      -2.9833      2.00000
     17       0.9451      2.00000
     18       0.9502      2.00000
     19       1.9047      2.00000
     20       1.9065      2.00000
     21      11.1629      0.00000
     22      11.1640      0.00000
     23      11.6646      0.00000
     24      11.6665      0.00000
     25      13.3642      0.00000
     26      13.3680      0.00000
     27      13.7740      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.5959      2.00000
      2     -17.8530      2.00000
      3     -15.0048      2.00000
      4     -14.3063      2.00000
      5     -11.7135      2.00000
      6     -11.3041      2.00000
      7      -7.9584      2.00000
      8      -7.7896      2.00000
      9      -7.6617      2.00000
     10      -6.6246      2.00000
     11      -5.6412      2.00000
     12      -4.1209      2.00000
     13      -3.9813      2.00000
     14      -3.1486      2.00000
     15      -3.0781      2.00000
     16      -1.5247      2.00000
     17       0.8339      2.00000
     18       1.8965      2.00000
     19       2.3285      2.00000
     20       2.6081      2.00000
     21       9.5751      0.00000
     22      10.9853      0.00000
     23      11.7843      0.00000
     24      12.0610      0.00000
     25      12.4054      0.00000
     26      12.9236      0.00000
     27      13.4305      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1252      2.00000
      2     -17.4660      2.00000
      3     -16.7226      2.00000
      4     -14.8917      2.00000
      5     -11.6976      2.00000
      6      -9.8216      2.00000
      7      -9.1870      2.00000
      8      -7.0707      2.00000
      9      -6.5719      2.00000
     10      -5.8742      2.00000
     11      -5.6095      2.00000
     12      -4.0489      2.00000
     13      -3.8762      2.00000
     14      -3.2403      2.00000
     15      -2.9630      2.00000
     16      -2.0282      2.00000
     17       0.7896      2.00000
     18       1.4260      2.00000
     19       1.5219      2.00000
     20       2.3164      2.00000
     21       9.9955      0.00000
     22      11.1967      0.00000
     23      11.8283      0.00000
     24      12.4353      0.00000
     25      12.6572      0.00000
     26      13.2111      0.00000
     27      13.6699      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.8067      2.00000
      2     -18.7762      2.00000
      3     -16.3378      2.00000
      4     -16.3035      2.00000
      5     -10.9640      2.00000
      6     -10.8442      2.00000
      7      -7.7486      2.00000
      8      -7.6192      2.00000
      9      -5.5368      2.00000
     10      -5.2762      2.00000
     11      -4.7014      2.00000
     12      -4.5281      2.00000
     13      -3.2627      2.00000
     14      -3.2035      2.00000
     15      -3.1307      2.00000
     16      -3.0202      2.00000
     17       0.6755      2.00000
     18       1.0262      2.00000
     19       1.1001      2.00000
     20       1.6835      2.00000
     21      10.8907      0.00000
     22      10.9843      0.00000
     23      11.7263      0.00000
     24      12.0402      0.00000
     25      12.9462      0.00000
     26      13.3999      0.00000
     27      13.9947      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1482      2.00000
      2     -17.4370      2.00000
      3     -16.7040      2.00000
      4     -14.8905      2.00000
      5     -11.6289      2.00000
      6      -9.8762      2.00000
      7      -9.2325      2.00000
      8      -7.1967      2.00000
      9      -6.4231      2.00000
     10      -5.9443      2.00000
     11      -5.5514      2.00000
     12      -4.1270      2.00000
     13      -3.8979      2.00000
     14      -3.4004      2.00000
     15      -2.9506      2.00000
     16      -2.0668      2.00000
     17       1.1301      2.00000
     18       1.5074      2.00000
     19       1.8806      2.00000
     20       1.8994      2.00000
     21       9.7815      0.00000
     22      11.5838      0.00000
     23      11.7339      0.00000
     24      12.7201      0.00000
     25      12.7620      0.00000
     26      13.2368      0.00000
     27      13.6780      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.5317      2.00000
      2     -19.4927      2.00000
      3     -14.3369      2.00000
      4     -14.3171      2.00000
      5     -11.6802      2.00000
      6     -11.6641      2.00000
      7      -8.4169      2.00000
      8      -8.2624      2.00000
      9      -6.2937      2.00000
     10      -6.1141      2.00000
     11      -5.0596      2.00000
     12      -5.0118      2.00000
     13      -3.8995      2.00000
     14      -3.3396      2.00000
     15      -2.1117      2.00000
     16      -1.9118      2.00000
     17       0.9425      2.00000
     18       1.2160      2.00000
     19       1.8904      2.00000
     20       2.1925      2.00000
     21      10.0470      0.00000
     22      11.1600      0.00000
     23      11.8964      0.00000
     24      12.0763      0.00000
     25      12.5214      0.00000
     26      12.7955      0.00000
     27      14.1207      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.0922      2.00000
      2     -19.0485      2.00000
      3     -15.8448      2.00000
      4     -15.8157      2.00000
      5     -10.8051      2.00000
      6     -10.6474      2.00000
      7      -7.5394      2.00000
      8      -7.4398      2.00000
      9      -6.8283      2.00000
     10      -6.7506      2.00000
     11      -4.6954      2.00000
     12      -4.5037      2.00000
     13      -3.6987      2.00000
     14      -3.1870      2.00000
     15      -2.1790      2.00000
     16      -2.1359      2.00000
     17       0.6641      2.00000
     18       0.8565      2.00000
     19       1.2971      2.00000
     20       1.8553      2.00000
     21      10.3986      0.00000
     22      11.0074      0.00000
     23      11.4760      0.00000
     24      12.3038      0.00000
     25      12.8746      0.00000
     26      13.2739      0.00000
     27      13.8878      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.8040      2.00000
      2     -17.8032      2.00000
      3     -17.7603      2.00000
      4     -17.7595      2.00000
      5      -9.3837      2.00000
      6      -9.3770      2.00000
      7      -9.1455      2.00000
      8      -9.1390      2.00000
      9      -4.4436      2.00000
     10      -4.4388      2.00000
     11      -4.3129      2.00000
     12      -4.3090      2.00000
     13      -3.3629      2.00000
     14      -3.3505      2.00000
     15      -3.2936      2.00000
     16      -3.2795      2.00000
     17       0.3627      2.00000
     18       0.3699      2.00000
     19       1.0678      2.00000
     20       1.0740      2.00000
     21      11.4226      0.00000
     22      11.4339      0.00000
     23      11.9393      0.00000
     24      11.9442      0.00000
     25      12.9666      0.00000
     26      12.9965      0.00000
     27      13.4243      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.9453      2.00000
      2     -16.2915      2.00000
      3     -15.5069      2.00000
      4     -15.3013      2.00000
      5     -11.8178      2.00000
      6     -10.0317      2.00000
      7      -9.4966      2.00000
      8      -7.8217      2.00000
      9      -6.8854      2.00000
     10      -6.2959      2.00000
     11      -5.4885      2.00000
     12      -5.2170      2.00000
     13      -4.0783      2.00000
     14      -3.6324      2.00000
     15      -2.3792      2.00000
     16      -1.5862      2.00000
     17       0.8774      2.00000
     18       1.9902      2.00000
     19       2.4243      2.00000
     20       3.1945      2.00000
     21      10.1352      0.00000
     22      10.6034      0.00000
     23      10.8535      0.00000
     24      11.1975      0.00000
     25      12.2536      0.00000
     26      12.7405      0.00000
     27      14.7068      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4714      2.00000
      2     -17.0593      2.00000
      3     -16.0096      2.00000
      4     -15.3231      2.00000
      5     -11.1988      2.00000
      6     -10.7353      2.00000
      7      -9.6087      2.00000
      8      -7.4914      2.00000
      9      -6.3234      2.00000
     10      -5.0698      2.00000
     11      -4.8837      2.00000
     12      -4.4350      2.00000
     13      -4.0954      2.00000
     14      -3.9371      2.00000
     15      -3.1254      2.00000
     16      -2.0085      2.00000
     17       0.9245      2.00000
     18       1.4857      2.00000
     19       1.6256      2.00000
     20       2.8396      2.00000
     21      10.0802      0.00000
     22      10.9275      0.00000
     23      11.9066      0.00000
     24      12.2537      0.00000
     25      12.6959      0.00000
     26      12.7514      0.00000
     27      14.0014      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.1639      2.00000
      2     -19.1207      2.00000
      3     -15.3547      2.00000
      4     -15.3014      2.00000
      5     -11.9478      2.00000
      6     -11.8793      2.00000
      7      -6.8488      2.00000
      8      -6.8064      2.00000
      9      -6.3076      2.00000
     10      -5.7909      2.00000
     11      -5.1355      2.00000
     12      -4.7769      2.00000
     13      -3.2633      2.00000
     14      -3.2422      2.00000
     15      -3.0267      2.00000
     16      -2.9415      2.00000
     17       0.6850      2.00000
     18       1.3405      2.00000
     19       1.4880      2.00000
     20       2.2387      2.00000
     21      10.5726      0.00000
     22      11.5458      0.00000
     23      11.5954      0.00000
     24      11.7990      0.00000
     25      13.2886      0.00000
     26      13.4158      0.00000
     27      13.6205      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.5043      2.00000
      2     -17.0326      2.00000
      3     -15.9322      2.00000
      4     -15.3122      2.00000
      5     -11.2743      2.00000
      6     -10.6816      2.00000
      7      -9.6323      2.00000
      8      -7.2071      2.00000
      9      -6.7021      2.00000
     10      -5.1657      2.00000
     11      -4.9718      2.00000
     12      -4.5165      2.00000
     13      -4.2514      2.00000
     14      -3.8006      2.00000
     15      -3.0622      2.00000
     16      -2.2424      2.00000
     17       1.4073      2.00000
     18       1.4904      2.00000
     19       2.0793      2.00000
     20       2.5248      2.00000
     21      10.3668      0.00000
     22      11.6872      0.00000
     23      11.9325      0.00000
     24      12.1591      0.00000
     25      12.9870      0.00000
     26      13.0322      0.00000
     27      13.4832      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5615      2.00000
      2     -17.8971      2.00000
      3     -15.0247      2.00000
      4     -14.3588      2.00000
      5     -11.6910      2.00000
      6     -11.3702      2.00000
      7      -7.9589      2.00000
      8      -7.6678      2.00000
      9      -7.5749      2.00000
     10      -6.7860      2.00000
     11      -5.1263      2.00000
     12      -4.1581      2.00000
     13      -3.9741      2.00000
     14      -3.2700      2.00000
     15      -3.0562      2.00000
     16      -1.4750      2.00000
     17       0.5614      2.00000
     18       1.8013      2.00000
     19       1.9952      2.00000
     20       2.8782      2.00000
     21       9.8743      0.00000
     22      10.6571      0.00000
     23      11.2110      0.00000
     24      11.5987      0.00000
     25      12.1493      0.00000
     26      13.0109      0.00000
     27      14.0479      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1010      2.00000
      2     -17.4961      2.00000
      3     -16.7395      2.00000
      4     -14.8957      2.00000
      5     -11.7667      2.00000
      6      -9.7666      2.00000
      7      -9.1453      2.00000
      8      -6.8443      2.00000
      9      -6.7695      2.00000
     10      -5.8339      2.00000
     11      -5.6797      2.00000
     12      -3.9323      2.00000
     13      -3.8827      2.00000
     14      -3.0437      2.00000
     15      -3.0286      2.00000
     16      -1.9800      2.00000
     17       0.4769      2.00000
     18       1.1389      2.00000
     19       1.5992      2.00000
     20       2.5347      2.00000
     21      10.0681      0.00000
     22      11.2399      0.00000
     23      11.4401      0.00000
     24      11.9394      0.00000
     25      12.8443      0.00000
     26      13.0267      0.00000
     27      13.7626      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8059      2.00000
      2     -18.7754      2.00000
      3     -16.3389      2.00000
      4     -16.3046      2.00000
      5     -10.9683      2.00000
      6     -10.8487      2.00000
      7      -7.7406      2.00000
      8      -7.6106      2.00000
      9      -5.5453      2.00000
     10      -5.2895      2.00000
     11      -4.6939      2.00000
     12      -4.5254      2.00000
     13      -3.2588      2.00000
     14      -3.2017      2.00000
     15      -3.1272      2.00000
     16      -3.0127      2.00000
     17       0.6847      2.00000
     18       1.0328      2.00000
     19       1.0898      2.00000
     20       1.6693      2.00000
     21      10.8769      0.00000
     22      10.9901      0.00000
     23      11.7309      0.00000
     24      12.0467      0.00000
     25      12.9272      0.00000
     26      13.4047      0.00000
     27      13.9958      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1245      2.00000
      2     -17.4668      2.00000
      3     -16.7211      2.00000
      4     -14.8935      2.00000
      5     -11.7009      2.00000
      6      -9.8196      2.00000
      7      -9.1950      2.00000
      8      -7.0649      2.00000
      9      -6.5757      2.00000
     10      -5.8606      2.00000
     11      -5.6097      2.00000
     12      -4.0413      2.00000
     13      -3.8873      2.00000
     14      -3.2349      2.00000
     15      -2.9636      2.00000
     16      -2.0247      2.00000
     17       0.7802      2.00000
     18       1.4329      2.00000
     19       1.5384      2.00000
     20       2.2969      2.00000
     21       9.9994      0.00000
     22      11.1845      0.00000
     23      11.8211      0.00000
     24      12.4251      0.00000
     25      12.6401      0.00000
     26      13.2396      0.00000
     27      13.6826      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.5374      2.00000
      2     -19.4868      2.00000
      3     -14.3322      2.00000
      4     -14.3224      2.00000
      5     -11.7418      2.00000
      6     -11.6020      2.00000
      7      -8.4289      2.00000
      8      -8.2353      2.00000
      9      -6.2800      2.00000
     10      -6.1541      2.00000
     11      -5.1160      2.00000
     12      -4.9289      2.00000
     13      -3.9399      2.00000
     14      -3.3386      2.00000
     15      -2.1527      2.00000
     16      -1.8541      2.00000
     17       1.1121      2.00000
     18       1.1408      2.00000
     19       1.6892      2.00000
     20       2.3298      2.00000
     21       9.9681      0.00000
     22      11.2999      0.00000
     23      11.6824      0.00000
     24      12.1545      0.00000
     25      12.2852      0.00000
     26      13.0873      0.00000
     27      13.8564      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0923      2.00000
      2     -19.0484      2.00000
      3     -15.8444      2.00000
      4     -15.8160      2.00000
      5     -10.8081      2.00000
      6     -10.6443      2.00000
      7      -7.5340      2.00000
      8      -7.4449      2.00000
      9      -6.8276      2.00000
     10      -6.7519      2.00000
     11      -4.6984      2.00000
     12      -4.4985      2.00000
     13      -3.7054      2.00000
     14      -3.1827      2.00000
     15      -2.1771      2.00000
     16      -2.1376      2.00000
     17       0.6575      2.00000
     18       0.8650      2.00000
     19       1.3054      2.00000
     20       1.8448      2.00000
     21      10.3968      0.00000
     22      11.0124      0.00000
     23      11.4695      0.00000
     24      12.3067      0.00000
     25      12.8673      0.00000
     26      13.2803      0.00000
     27      13.9367      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.7992      2.00000
      2     -17.7986      2.00000
      3     -17.7651      2.00000
      4     -17.7644      2.00000
      5      -9.2866      2.00000
      6      -9.2861      2.00000
      7      -9.2417      2.00000
      8      -9.2409      2.00000
      9      -4.4394      2.00000
     10      -4.4389      2.00000
     11      -4.3099      2.00000
     12      -4.3094      2.00000
     13      -3.3367      2.00000
     14      -3.3359      2.00000
     15      -3.3044      2.00000
     16      -3.3033      2.00000
     17       0.5948      2.00000
     18       0.5965      2.00000
     19       0.8157      2.00000
     20       0.8161      2.00000
     21      11.5370      0.00000
     22      11.5385      0.00000
     23      11.9344      0.00000
     24      11.9362      0.00000
     25      13.1507      0.00000
     26      13.1539      0.00000
     27      13.2846      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0923      2.00000
      2     -19.0484      2.00000
      3     -15.8444      2.00000
      4     -15.8161      2.00000
      5     -10.8077      2.00000
      6     -10.6446      2.00000
      7      -7.5340      2.00000
      8      -7.4453      2.00000
      9      -6.8278      2.00000
     10      -6.7516      2.00000
     11      -4.6980      2.00000
     12      -4.4986      2.00000
     13      -3.7054      2.00000
     14      -3.1828      2.00000
     15      -2.1765      2.00000
     16      -2.1386      2.00000
     17       0.6579      2.00000
     18       0.8645      2.00000
     19       1.3046      2.00000
     20       1.8460      2.00000
     21      10.3962      0.00000
     22      11.0127      0.00000
     23      11.4700      0.00000
     24      12.3055      0.00000
     25      12.8661      0.00000
     26      13.2816      0.00000
     27      13.8821      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5959      2.00000
      2     -17.8530      2.00000
      3     -15.0048      2.00000
      4     -14.3063      2.00000
      5     -11.7136      2.00000
      6     -11.3042      2.00000
      7      -7.9574      2.00000
      8      -7.7901      2.00000
      9      -7.6620      2.00000
     10      -6.6248      2.00000
     11      -5.6411      2.00000
     12      -4.1209      2.00000
     13      -3.9814      2.00000
     14      -3.1480      2.00000
     15      -3.0783      2.00000
     16      -1.5249      2.00000
     17       0.8339      2.00000
     18       1.8967      2.00000
     19       2.3285      2.00000
     20       2.6079      2.00000
     21       9.5752      0.00000
     22      10.9861      0.00000
     23      11.7835      0.00000
     24      12.0600      0.00000
     25      12.4050      0.00000
     26      12.9250      0.00000
     27      13.4304      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1252      2.00000
      2     -17.4659      2.00000
      3     -16.7226      2.00000
      4     -14.8920      2.00000
      5     -11.6970      2.00000
      6      -9.8219      2.00000
      7      -9.1876      2.00000
      8      -7.0707      2.00000
      9      -6.5722      2.00000
     10      -5.8741      2.00000
     11      -5.6088      2.00000
     12      -4.0479      2.00000
     13      -3.8754      2.00000
     14      -3.2414      2.00000
     15      -2.9626      2.00000
     16      -2.0290      2.00000
     17       0.7886      2.00000
     18       1.4274      2.00000
     19       1.5211      2.00000
     20       2.3167      2.00000
     21       9.9951      0.00000
     22      11.1960      0.00000
     23      11.8284      0.00000
     24      12.4347      0.00000
     25      12.6585      0.00000
     26      13.2110      0.00000
     27      13.6863      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8066      2.00000
      2     -18.7763      2.00000
      3     -16.3374      2.00000
      4     -16.3039      2.00000
      5     -10.9631      2.00000
      6     -10.8451      2.00000
      7      -7.7492      2.00000
      8      -7.6185      2.00000
      9      -5.5370      2.00000
     10      -5.2759      2.00000
     11      -4.7013      2.00000
     12      -4.5283      2.00000
     13      -3.2631      2.00000
     14      -3.2042      2.00000
     15      -3.1306      2.00000
     16      -3.0191      2.00000
     17       0.6748      2.00000
     18       1.0271      2.00000
     19       1.0994      2.00000
     20       1.6841      2.00000
     21      10.8908      0.00000
     22      10.9846      0.00000
     23      11.7256      0.00000
     24      12.0401      0.00000
     25      12.9453      0.00000
     26      13.4001      0.00000
     27      13.9967      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1482      2.00000
      2     -17.4371      2.00000
      3     -16.7041      2.00000
      4     -14.8902      2.00000
      5     -11.6295      2.00000
      6      -9.8760      2.00000
      7      -9.2318      2.00000
      8      -7.1967      2.00000
      9      -6.4225      2.00000
     10      -5.9440      2.00000
     11      -5.5528      2.00000
     12      -4.1288      2.00000
     13      -3.8981      2.00000
     14      -3.3995      2.00000
     15      -2.9500      2.00000
     16      -2.0663      2.00000
     17       1.1310      2.00000
     18       1.5065      2.00000
     19       1.8812      2.00000
     20       1.8989      2.00000
     21       9.7819      0.00000
     22      11.5850      0.00000
     23      11.7341      0.00000
     24      12.7186      0.00000
     25      12.7596      0.00000
     26      13.2367      0.00000
     27      13.6670      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.9208      2.00000
      2     -16.3537      2.00000
      3     -15.5217      2.00000
      4     -15.3162      2.00000
      5     -11.8174      2.00000
      6      -9.9858      2.00000
      7      -9.6195      2.00000
      8      -7.8785      2.00000
      9      -6.5849      2.00000
     10      -6.2652      2.00000
     11      -5.3671      2.00000
     12      -5.2771      2.00000
     13      -3.8142      2.00000
     14      -3.6095      2.00000
     15      -2.4725      2.00000
     16      -1.6301      2.00000
     17       0.6593      2.00000
     18       2.0629      2.00000
     19       2.2284      2.00000
     20       3.1174      2.00000
     21       9.9136      0.00000
     22      10.2899      0.00000
     23      10.6915      0.00000
     24      11.1218      0.00000
     25      11.7437      0.00000
     26      12.6746      0.00000
     27      15.0764      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.4709      2.00000
      2     -17.0583      2.00000
      3     -16.0107      2.00000
      4     -15.3237      2.00000
      5     -11.2023      2.00000
      6     -10.7377      2.00000
      7      -9.6082      2.00000
      8      -7.4937      2.00000
      9      -6.3177      2.00000
     10      -5.0619      2.00000
     11      -4.8834      2.00000
     12      -4.4260      2.00000
     13      -4.1044      2.00000
     14      -3.9398      2.00000
     15      -3.1225      2.00000
     16      -2.0063      2.00000
     17       0.9195      2.00000
     18       1.5019      2.00000
     19       1.6290      2.00000
     20       2.8245      2.00000
     21      10.0719      0.00000
     22      10.9220      0.00000
     23      11.8984      0.00000
     24      12.2432      0.00000
     25      12.6888      0.00000
     26      12.7522      0.00000
     27      13.9654      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.1422      2.00000
      2     -19.1415      2.00000
      3     -15.3295      2.00000
      4     -15.3276      2.00000
      5     -11.9178      2.00000
      6     -11.9152      2.00000
      7      -6.8329      2.00000
      8      -6.8299      2.00000
      9      -6.0841      2.00000
     10      -6.0824      2.00000
     11      -4.9178      2.00000
     12      -4.9170      2.00000
     13      -3.2445      2.00000
     14      -3.2427      2.00000
     15      -2.9869      2.00000
     16      -2.9856      2.00000
     17       0.9611      2.00000
     18       0.9669      2.00000
     19       1.8861      2.00000
     20       1.8878      2.00000
     21      11.1364      0.00000
     22      11.1393      0.00000
     23      11.6613      0.00000
     24      11.6630      0.00000
     25      13.3547      0.00000
     26      13.3583      0.00000
     27      13.7626      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.5615      2.00000
      2     -17.8971      2.00000
      3     -15.0247      2.00000
      4     -14.3588      2.00000
      5     -11.6911      2.00000
      6     -11.3703      2.00000
      7      -7.9584      2.00000
      8      -7.6674      2.00000
      9      -7.5756      2.00000
     10      -6.7861      2.00000
     11      -5.1263      2.00000
     12      -4.1584      2.00000
     13      -3.9739      2.00000
     14      -3.2695      2.00000
     15      -3.0563      2.00000
     16      -1.4751      2.00000
     17       0.5615      2.00000
     18       1.8017      2.00000
     19       1.9949      2.00000
     20       2.8781      2.00000
     21       9.8744      0.00000
     22      10.6577      0.00000
     23      11.2111      0.00000
     24      11.5975      0.00000
     25      12.1487      0.00000
     26      13.0112      0.00000
     27      14.0485      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1245      2.00000
      2     -17.4669      2.00000
      3     -16.7212      2.00000
      4     -14.8931      2.00000
      5     -11.7017      2.00000
      6      -9.8195      2.00000
      7      -9.1939      2.00000
      8      -7.0649      2.00000
      9      -6.5755      2.00000
     10      -5.8599      2.00000
     11      -5.6114      2.00000
     12      -4.0427      2.00000
     13      -3.8871      2.00000
     14      -3.2354      2.00000
     15      -2.9623      2.00000
     16      -2.0238      2.00000
     17       0.7812      2.00000
     18       1.4321      2.00000
     19       1.5390      2.00000
     20       2.2960      2.00000
     21      10.0000      0.00000
     22      11.1853      0.00000
     23      11.8206      0.00000
     24      12.4245      0.00000
     25      12.6391      0.00000
     26      13.2402      0.00000
     27      13.6848      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.8058      2.00000
      2     -18.7755      2.00000
      3     -16.3385      2.00000
      4     -16.3050      2.00000
      5     -10.9674      2.00000
      6     -10.8496      2.00000
      7      -7.7413      2.00000
      8      -7.6098      2.00000
      9      -5.5452      2.00000
     10      -5.2895      2.00000
     11      -4.6937      2.00000
     12      -4.5257      2.00000
     13      -3.2597      2.00000
     14      -3.2022      2.00000
     15      -3.1265      2.00000
     16      -3.0119      2.00000
     17       0.6844      2.00000
     18       1.0315      2.00000
     19       1.0903      2.00000
     20       1.6704      2.00000
     21      10.8770      0.00000
     22      10.9908      0.00000
     23      11.7299      0.00000
     24      12.0465      0.00000
     25      12.9271      0.00000
     26      13.4040      0.00000
     27      13.9988      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1010      2.00000
      2     -17.4960      2.00000
      3     -16.7394      2.00000
      4     -14.8960      2.00000
      5     -11.7660      2.00000
      6      -9.7668      2.00000
      7      -9.1462      2.00000
      8      -6.8443      2.00000
      9      -6.7697      2.00000
     10      -5.8342      2.00000
     11      -5.6785      2.00000
     12      -3.9314      2.00000
     13      -3.8823      2.00000
     14      -3.0442      2.00000
     15      -3.0282      2.00000
     16      -1.9810      2.00000
     17       0.4758      2.00000
     18       1.1393      2.00000
     19       1.5993      2.00000
     20       2.5354      2.00000
     21      10.0667      0.00000
     22      11.2410      0.00000
     23      11.4404      0.00000
     24      11.9392      0.00000
     25      12.8453      0.00000
     26      13.0271      0.00000
     27      13.7613      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.5316      2.00000
      2     -19.4927      2.00000
      3     -14.3363      2.00000
      4     -14.3177      2.00000
      5     -11.6813      2.00000
      6     -11.6632      2.00000
      7      -8.4158      2.00000
      8      -8.2636      2.00000
      9      -6.2932      2.00000
     10      -6.1140      2.00000
     11      -5.0597      2.00000
     12      -5.0123      2.00000
     13      -3.9003      2.00000
     14      -3.3382      2.00000
     15      -2.1135      2.00000
     16      -1.9101      2.00000
     17       0.9409      2.00000
     18       1.2174      2.00000
     19       1.8914      2.00000
     20       2.1914      2.00000
     21      10.0469      0.00000
     22      11.1606      0.00000
     23      11.8983      0.00000
     24      12.0751      0.00000
     25      12.5203      0.00000
     26      12.7960      0.00000
     27      14.1227      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.0921      2.00000
      2     -19.0486      2.00000
      3     -15.8445      2.00000
      4     -15.8159      2.00000
      5     -10.8048      2.00000
      6     -10.6478      2.00000
      7      -7.5389      2.00000
      8      -7.4397      2.00000
      9      -6.8286      2.00000
     10      -6.7507      2.00000
     11      -4.6950      2.00000
     12      -4.5049      2.00000
     13      -3.6987      2.00000
     14      -3.1858      2.00000
     15      -2.1797      2.00000
     16      -2.1355      2.00000
     17       0.6624      2.00000
     18       0.8579      2.00000
     19       1.2968      2.00000
     20       1.8558      2.00000
     21      10.3980      0.00000
     22      11.0076      0.00000
     23      11.4765      0.00000
     24      12.3030      0.00000
     25      12.8732      0.00000
     26      13.2759      0.00000
     27      13.8960      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.8038      2.00000
      2     -17.8030      2.00000
      3     -17.7605      2.00000
      4     -17.7597      2.00000
      5      -9.3839      2.00000
      6      -9.3764      2.00000
      7      -9.1465      2.00000
      8      -9.1385      2.00000
      9      -4.4445      2.00000
     10      -4.4396      2.00000
     11      -4.3117      2.00000
     12      -4.3081      2.00000
     13      -3.3630      2.00000
     14      -3.3505      2.00000
     15      -3.2929      2.00000
     16      -3.2802      2.00000
     17       0.3608      2.00000
     18       0.3693      2.00000
     19       1.0693      2.00000
     20       1.0753      2.00000
     21      11.4233      0.00000
     22      11.4336      0.00000
     23      11.9381      0.00000
     24      11.9450      0.00000
     25      12.9676      0.00000
     26      12.9962      0.00000
     27      13.4339      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.613  12.770  -0.003   0.005  -0.002   0.008  -0.016   0.006
 12.770  16.963  -0.003   0.007  -0.003   0.010  -0.021   0.008
 -0.003  -0.003  -3.957  -0.001   0.001   7.770   0.003  -0.002
  0.005   0.007  -0.001  -3.954  -0.000   0.003   7.764   0.001
 -0.002  -0.003   0.001  -0.000  -3.958  -0.002   0.001   7.771
  0.008   0.010   7.770   0.003  -0.002 -17.359  -0.007   0.003
 -0.016  -0.021   0.003   7.764   0.001  -0.007 -17.346  -0.004
  0.006   0.008  -0.002   0.001   7.771   0.003  -0.004 -17.363
 total augmentation occupancy for first ion, spin component:           1
  7.270  -3.207  -0.095   0.082  -0.006  -0.026   0.032  -0.007
 -3.207   1.510   0.098  -0.134   0.035   0.018  -0.024   0.006
 -0.095   0.098   1.523  -0.079   0.012   0.139   0.003  -0.003
  0.082  -0.134  -0.079   1.619  -0.059   0.003   0.130   0.002
 -0.006   0.035   0.012  -0.059   1.490  -0.003   0.002   0.138
 -0.026   0.018   0.139   0.003  -0.003   0.014   0.001  -0.001
  0.032  -0.024   0.003   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.138  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  150.8234: real time  151.4196
    FORNL :  cpu time    0.0434: real time    0.0435
    STRESS:  cpu time    0.1162: real time    0.1165
    FORCOR:  cpu time    0.0982: real time    0.0984
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.93037

 E6    (eV) :    -1.0202
 E8    (eV) :    -0.9102
 % E8        : 47.15
    FORVDW:  cpu time    0.1437: real time    0.1445

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    89.39188    89.39188    89.39188
  Ewald     216.00027    41.57655 -1308.49356     0.06029    -0.00438    -0.16125
  Hartree   617.20964   518.24042  -383.66656     0.01368     0.01060    -0.09618
  E(xc)    -131.15808  -131.36425  -132.15998     0.00041    -0.00014     0.00082
  Local   -1356.55556 -1092.71379  1119.34309    -0.06225    -0.01139     0.24602
  n-local   -71.32573   -74.41764   -82.60425     0.00000    -0.00007    -0.00098
  augment     2.51394     2.91775     4.26101    -0.00028     0.00005    -0.00007
  Kinetic   672.60479   685.10866   732.51161    -0.00866     0.00693    -0.00614
  Fock      -37.00916   -37.17926   -37.42206    -0.00014     0.00014    -0.00018
  vdW        -1.94005    -1.97290    -1.82117     0.00001    -0.00002    -0.00042
  -------------------------------------------------------------------------------------
  Total      -0.26806    -0.41259    -0.65999     0.00305     0.00171    -0.01839
  in kB      -5.38950    -8.29522   -13.26936     0.06141     0.03440    -0.36974
  external pressure =       -8.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       79.69
      direct lattice vectors                 reciprocal lattice vectors
     3.982126918  0.000053198 -0.000306959     0.251130191  0.000005830  0.105207946
    -0.000118013  4.283928013  0.000044320     0.000005131  0.233429519  0.107018371
    -1.956997503 -2.141635360  4.671449852     0.000016502 -0.000002214  0.214072201

  length of vectors
     3.982126930  4.283928015  5.498989449     0.272277588  0.256792275  0.214072202


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.671E+01 -.352E+02 0.121E+03   0.848E+01 0.377E+02 -.126E+03   -.170E+01 -.244E+01 0.491E+01
   -.672E+01 0.352E+02 -.121E+03   0.849E+01 -.377E+02 0.126E+03   -.170E+01 0.244E+01 -.491E+01
   -.677E+01 -.352E+02 -.121E+03   0.855E+01 0.377E+02 0.126E+03   -.170E+01 -.244E+01 -.491E+01
   -.671E+01 0.352E+02 0.121E+03   0.849E+01 -.377E+02 -.126E+03   -.170E+01 0.244E+01 0.492E+01
   -.101E+02 -.236E+02 0.631E+02   0.118E+02 0.260E+02 -.687E+02   -.162E+01 -.233E+01 0.536E+01
   -.102E+02 0.236E+02 -.631E+02   0.119E+02 -.260E+02 0.687E+02   -.163E+01 0.232E+01 -.536E+01
   -.102E+02 -.236E+02 -.631E+02   0.119E+02 0.260E+02 0.687E+02   -.163E+01 -.233E+01 -.536E+01
   -.101E+02 0.236E+02 0.630E+02   0.117E+02 -.260E+02 -.687E+02   -.162E+01 0.232E+01 0.536E+01
   0.125E+02 -.397E+02 0.132E+03   -.203E+02 0.508E+02 -.149E+03   0.725E+01 -.103E+02 0.161E+02
   0.125E+02 0.397E+02 -.132E+03   -.203E+02 -.508E+02 0.149E+03   0.726E+01 0.103E+02 -.161E+02
   0.125E+02 -.397E+02 -.131E+03   -.203E+02 0.508E+02 0.149E+03   0.725E+01 -.103E+02 -.161E+02
   0.125E+02 0.397E+02 0.132E+03   -.203E+02 -.508E+02 -.149E+03   0.726E+01 0.103E+02 0.161E+02
 -----------------------------------------------------------------------------------------------
   -.175E+02 0.161E-01 -.176E-01   0.142E-13 -.213E-13 0.000E+00   0.157E+02 -.157E-01 0.166E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34053      1.71551      4.19340        -0.001782     -0.050886      0.142359
      0.30672      0.32419      0.72935        -0.000817      0.052490     -0.146818
      2.29763      1.71518      0.72891         0.000204     -0.051704     -0.145000
     -1.65057      0.32450      4.19262        -0.000993      0.052094      0.147039
      0.63660      2.13220      3.23197        -0.046693     -0.014231     -0.034650
      0.60396     -0.09097      1.69132        -0.046588      0.011075      0.029608
      2.59423      2.13142      1.69055        -0.045307     -0.013107      0.032627
      2.62690     -0.09066      3.22985        -0.044145      0.010899     -0.026299
     -1.12272      1.66828      4.28309         0.045331     -0.008024     -0.028257
      2.82550      0.37122      0.63971         0.047273      0.009400      0.026632
      0.83442      1.66790      0.63867         0.047449     -0.007361      0.030009
      0.86831      0.37163      4.28253         0.046067      0.009356     -0.027250
 -----------------------------------------------------------------------------------
    total drift:                               -0.008490     -0.000148      0.000103


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.08460218 eV

  energy  without entropy=      -97.08460218  energy(sigma->0) =      -97.08460218
  enthalpy is  TOTEN    =       -97.08455245 eV   P V=        0.00004974

 d Force = 0.4021028E-02[ 0.240E-02, 0.564E-02]  d Energy = 0.6858280E-02-0.284E-02
 d Force =-0.1989569E+01[-0.199E+01,-0.199E+01]  d Ewald  =-0.5840283E+00-0.141E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1027


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.006858  1 .order   -0.006848   -0.009562   -0.004135
  (g-gl).g = 0.823E-02      g.g   = 0.833E-02  gl.gl    = 0.817E-01
 g(Force)  = 0.579E-02   g(Stress)= 0.254E-02 ortho     = 0.998E-04
 gamma     =   0.10073
 trial     =   1.14630
 opt step  =   2.01974  (harmonic =   2.01974) maximal distance =0.00513358
 next E    =   -97.086118   (d E  =  -0.00842)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0110
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0172: real time    0.0172
    ORTHCH:  cpu time    0.0146: real time    0.0146
    CHARGE:  cpu time    0.0692: real time    0.0695
 writing wavefunctions
     LOOP+:  cpu time 1529.7088: real time 1536.0364


--------------------------------------- Iteration      5(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.0978
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   98.4034: real time   98.8052
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.5782: real time   98.9808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1460788E-01  (-0.8830064E-02)
 number of electron      40.0000002 magnetization 
 augmentation part        1.4434791 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.65242729
  Ewald energy   TEWEN  =     -1050.46922703
  -Hartree energ DENC   =      -752.73125738
  -exchange      EXHF   =        92.49996679
  -V(xc)+E(xc)   XCENC  =       120.81838748
  PAW double counting   =      3679.51705496    -3689.22853476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.24630232
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13962535 eV

  energy without entropy =      -95.13962535  energy(sigma->0) =      -95.13962535
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   98.4864: real time   98.8796
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.6553: real time   99.0509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6748046E-02  (-0.4800696E-02)
 number of electron      40.0000002 magnetization 
 augmentation part        1.4427911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.65242729
  Ewald energy   TEWEN  =     -1050.46922703
  -Hartree energ DENC   =      -752.65227678
  -exchange      EXHF   =        92.48026909
  -V(xc)+E(xc)   XCENC  =       120.79357637
  PAW double counting   =      3688.17671667    -3697.88110000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.29461862
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14637340 eV

  energy without entropy =      -95.14637340  energy(sigma->0) =      -95.14637340
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   98.5328: real time   98.9176
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0699: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   98.7042: real time   99.0894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3147899E-02  (-0.1154823E-02)
 number of electron      40.0000002 magnetization 
 augmentation part        1.4428328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.65242729
  Ewald energy   TEWEN  =     -1050.46922703
  -Hartree energ DENC   =      -752.70233260
  -exchange      EXHF   =        92.47007391
  -V(xc)+E(xc)   XCENC  =       120.77987569
  PAW double counting   =      3694.76409108    -3704.46384607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.22844319
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14952129 eV

  energy without entropy =      -95.14952129  energy(sigma->0) =      -95.14952129
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0963
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.5732: real time   98.9609
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0683: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.7429: real time   99.1322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6368411E-03  (-0.2009454E-03)
 number of electron      40.0000002 magnetization 
 augmentation part        1.4430652 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.65242729
  Ewald energy   TEWEN  =     -1050.46922703
  -Hartree energ DENC   =      -752.79000847
  -exchange      EXHF   =        92.47094500
  -V(xc)+E(xc)   XCENC  =       120.77971802
  PAW double counting   =      3697.26635678    -3706.96537953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.14284983
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15015814 eV

  energy without entropy =      -95.15015814  energy(sigma->0) =      -95.15015814
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0970
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   98.2631: real time   98.6586
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4331: real time   98.8302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8574686E-04  (-0.7900536E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.4432057 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.65242729
  Ewald energy   TEWEN  =     -1050.46922703
  -Hartree energ DENC   =      -752.82235118
  -exchange      EXHF   =        92.47398065
  -V(xc)+E(xc)   XCENC  =       120.78265328
  PAW double counting   =      3697.64941231    -3707.34891477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.11608405
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15024388 eV

  energy without entropy =      -95.15024388  energy(sigma->0) =      -95.15024388
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.3364: real time   98.7284
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0693: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.5071: real time   98.8995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5079172E-04  (-0.6575872E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.4432577 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.65242729
  Ewald energy   TEWEN  =     -1050.46922703
  -Hartree energ DENC   =      -752.81376112
  -exchange      EXHF   =        92.47547802
  -V(xc)+E(xc)   XCENC  =       120.78421870
  PAW double counting   =      3697.45020259    -3707.15000172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.12749103
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15029467 eV

  energy without entropy =      -95.15029467  energy(sigma->0) =      -95.15029467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.3013: real time   98.6907
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4724: real time   98.8623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5050136E-04  (-0.4164068E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.4432877 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.65242729
  Ewald energy   TEWEN  =     -1050.46922703
  -Hartree energ DENC   =      -752.80119768
  -exchange      EXHF   =        92.47566750
  -V(xc)+E(xc)   XCENC  =       120.78453718
  PAW double counting   =      3697.16223073    -3706.86208256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.14056023
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15034518 eV

  energy without entropy =      -95.15034518  energy(sigma->0) =      -95.15034518
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.1887: real time   98.5803
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0693: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   98.3596: real time   98.7515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3141080E-04  (-0.1917904E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.4433333 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.65242729
  Ewald energy   TEWEN  =     -1050.46922703
  -Hartree energ DENC   =      -752.79848832
  -exchange      EXHF   =        92.47547456
  -V(xc)+E(xc)   XCENC  =       120.78452763
  PAW double counting   =      3696.90313867    -3706.60303659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.14305242
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15037659 eV

  energy without entropy =      -95.15037659  energy(sigma->0) =      -95.15037659
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.2455: real time   98.6532
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.4168: real time   98.8249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1388552E-04  (-0.7292791E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.4433845 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.65242729
  Ewald energy   TEWEN  =     -1050.46922703
  -Hartree energ DENC   =      -752.79999760
  -exchange      EXHF   =        92.47527787
  -V(xc)+E(xc)   XCENC  =       120.78451089
  PAW double counting   =      3696.72411026    -3706.42414884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.14120294
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15039047 eV

  energy without entropy =      -95.15039047  energy(sigma->0) =      -95.15039047
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0965
    SETDIJ:  cpu time    0.0041: real time    0.0042
    TRIAL :  cpu time   98.0936: real time   98.4919
    CORREC:  cpu time    0.0003: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.2641: real time   98.6631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5086693E-05  (-0.2704966E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.4434205 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.65242729
  Ewald energy   TEWEN  =     -1050.46922703
  -Hartree energ DENC   =      -752.79949578
  -exchange      EXHF   =        92.47510323
  -V(xc)+E(xc)   XCENC  =       120.78445650
  PAW double counting   =      3696.63520669    -3706.33541378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.14131231
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15039556 eV

  energy without entropy =      -95.15039556  energy(sigma->0) =      -95.15039556
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time  101.3779: real time  101.8340
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0693: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time  101.5485: real time  102.0051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1883257E-05  (-0.1190829E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.4434367 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.65242729
  Ewald energy   TEWEN  =     -1050.46922703
  -Hartree energ DENC   =      -752.79736556
  -exchange      EXHF   =        92.47496551
  -V(xc)+E(xc)   XCENC  =       120.78437629
  PAW double counting   =      3696.62880826    -3706.32912976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.14311206
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15039744 eV

  energy without entropy =      -95.15039744  energy(sigma->0) =      -95.15039744
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   98.1551: real time   98.5940
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   98.1151: real time   98.5032
    CHARGE:  cpu time    0.0686: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time  196.4398: real time  197.2682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8815637E-06  (-0.6214942E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.4434412 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.65242729
  Ewald energy   TEWEN  =     -1050.46922703
  -Hartree energ DENC   =      -752.79585651
  -exchange      EXHF   =        92.47486056
  -V(xc)+E(xc)   XCENC  =       120.78432145
  PAW double counting   =      3696.67379016    -3706.37415710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.14444546
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15039832 eV

  energy without entropy =      -95.15039832  energy(sigma->0) =      -95.15039832
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0557


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -49.0437       2 -49.0440       3 -49.0443       4 -49.0438       5 -30.3915
       6 -30.3905       7 -30.3905       8 -30.3901       9 -60.8817      10 -60.8827
      11 -60.8820      12 -60.8826
 
 
 
 E-fermi :   3.3109     XC(G=0):  -8.3747     alpha+bet :-10.8094


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.9948      2.00000
      2     -16.2475      2.00000
      3     -15.5004      2.00000
      4     -15.2972      2.00000
      5     -11.8419      2.00000
      6     -10.0747      2.00000
      7      -9.3348      2.00000
      8      -7.7013      2.00000
      9      -7.2617      2.00000
     10      -6.3515      2.00000
     11      -5.6475      2.00000
     12      -5.0167      2.00000
     13      -4.4038      2.00000
     14      -3.6229      2.00000
     15      -2.3009      2.00000
     16      -1.5450      2.00000
     17       1.1497      2.00000
     18       2.0249      2.00000
     19       2.8042      2.00000
     20       3.0562      2.00000
     21      10.1736      0.00000
     22      10.8952      0.00000
     23      11.0969      0.00000
     24      12.1036      0.00000
     25      12.7674      0.00000
     26      12.8407      0.00000
     27      13.9842      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.5296      2.00000
      2     -17.0519      2.00000
      3     -15.9482      2.00000
      4     -15.3209      2.00000
      5     -11.2748      2.00000
      6     -10.6742      2.00000
      7      -9.6454      2.00000
      8      -7.2004      2.00000
      9      -6.7081      2.00000
     10      -5.1527      2.00000
     11      -4.9739      2.00000
     12      -4.5050      2.00000
     13      -4.2327      2.00000
     14      -3.8063      2.00000
     15      -3.0524      2.00000
     16      -2.2419      2.00000
     17       1.4381      2.00000
     18       1.4995      2.00000
     19       2.0882      2.00000
     20       2.5871      2.00000
     21      10.3912      0.00000
     22      11.7467      0.00000
     23      12.0141      0.00000
     24      12.2022      0.00000
     25      13.0611      0.00000
     26      13.0918      0.00000
     27      13.5636      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.1660      2.00000
      2     -19.1654      2.00000
      3     -15.3411      2.00000
      4     -15.3393      2.00000
      5     -11.9161      2.00000
      6     -11.9134      2.00000
      7      -6.8371      2.00000
      8      -6.8348      2.00000
      9      -6.0640      2.00000
     10      -6.0625      2.00000
     11      -4.9216      2.00000
     12      -4.9211      2.00000
     13      -3.2394      2.00000
     14      -3.2380      2.00000
     15      -2.9908      2.00000
     16      -2.9901      2.00000
     17       0.9610      2.00000
     18       0.9660      2.00000
     19       1.9401      2.00000
     20       1.9418      2.00000
     21      11.2057      0.00000
     22      11.2068      0.00000
     23      11.7097      0.00000
     24      11.7114      0.00000
     25      13.4338      0.00000
     26      13.4374      0.00000
     27      13.8379      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.6206      2.00000
      2     -17.8719      2.00000
      3     -15.0157      2.00000
      4     -14.3169      2.00000
      5     -11.7320      2.00000
      6     -11.2986      2.00000
      7      -7.9529      2.00000
      8      -7.7825      2.00000
      9      -7.6839      2.00000
     10      -6.6345      2.00000
     11      -5.6112      2.00000
     12      -4.1027      2.00000
     13      -3.9823      2.00000
     14      -3.1350      2.00000
     15      -3.0581      2.00000
     16      -1.5149      2.00000
     17       0.8476      2.00000
     18       1.9152      2.00000
     19       2.3575      2.00000
     20       2.6553      2.00000
     21       9.6061      0.00000
     22      11.0162      0.00000
     23      11.8147      0.00000
     24      12.1127      0.00000
     25      12.4557      0.00000
     26      12.9635      0.00000
     27      13.4930      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1492      2.00000
      2     -17.4841      2.00000
      3     -16.7402      2.00000
      4     -14.9044      2.00000
      5     -11.6971      2.00000
      6      -9.8282      2.00000
      7      -9.1809      2.00000
      8      -7.0730      2.00000
      9      -6.5772      2.00000
     10      -5.8584      2.00000
     11      -5.6203      2.00000
     12      -4.0280      2.00000
     13      -3.8528      2.00000
     14      -3.2291      2.00000
     15      -2.9648      2.00000
     16      -2.0178      2.00000
     17       0.8088      2.00000
     18       1.4407      2.00000
     19       1.5427      2.00000
     20       2.3577      2.00000
     21      10.0267      0.00000
     22      11.2437      0.00000
     23      11.8783      0.00000
     24      12.4870      0.00000
     25      12.7039      0.00000
     26      13.2547      0.00000
     27      13.7223      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.8285      2.00000
      2     -18.7981      2.00000
      3     -16.3538      2.00000
      4     -16.3196      2.00000
      5     -10.9627      2.00000
      6     -10.8436      2.00000
      7      -7.7398      2.00000
      8      -7.6106      2.00000
      9      -5.5324      2.00000
     10      -5.2716      2.00000
     11      -4.7030      2.00000
     12      -4.5326      2.00000
     13      -3.2488      2.00000
     14      -3.2076      2.00000
     15      -3.1277      2.00000
     16      -2.9982      2.00000
     17       0.6893      2.00000
     18       1.0435      2.00000
     19       1.1268      2.00000
     20       1.7164      2.00000
     21      10.9321      0.00000
     22      11.0223      0.00000
     23      11.7804      0.00000
     24      12.0937      0.00000
     25      13.0062      0.00000
     26      13.4495      0.00000
     27      14.0533      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1723      2.00000
      2     -17.4552      2.00000
      3     -16.7216      2.00000
      4     -14.9031      2.00000
      5     -11.6289      2.00000
      6      -9.8817      2.00000
      7      -9.2262      2.00000
      8      -7.1986      2.00000
      9      -6.4306      2.00000
     10      -5.9236      2.00000
     11      -5.5636      2.00000
     12      -4.1079      2.00000
     13      -3.8751      2.00000
     14      -3.3894      2.00000
     15      -2.9541      2.00000
     16      -2.0605      2.00000
     17       1.1529      2.00000
     18       1.5206      2.00000
     19       1.9063      2.00000
     20       1.9405      2.00000
     21       9.8146      0.00000
     22      11.6366      0.00000
     23      11.7794      0.00000
     24      12.7585      0.00000
     25      12.8115      0.00000
     26      13.2829      0.00000
     27      13.7277      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.5541      2.00000
      2     -19.5151      2.00000
      3     -14.3479      2.00000
      4     -14.3283      2.00000
      5     -11.6834      2.00000
      6     -11.6671      2.00000
      7      -8.4342      2.00000
      8      -8.2805      2.00000
      9      -6.2698      2.00000
     10      -6.0872      2.00000
     11      -5.0638      2.00000
     12      -5.0143      2.00000
     13      -3.8845      2.00000
     14      -3.3181      2.00000
     15      -2.1008      2.00000
     16      -1.8980      2.00000
     17       0.9567      2.00000
     18       1.2285      2.00000
     19       1.9273      2.00000
     20       2.2304      2.00000
     21      10.0746      0.00000
     22      11.1930      0.00000
     23      11.9433      0.00000
     24      12.1298      0.00000
     25      12.5604      0.00000
     26      12.8321      0.00000
     27      14.2019      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.1139      2.00000
      2     -19.0703      2.00000
      3     -15.8602      2.00000
      4     -15.8313      2.00000
      5     -10.8032      2.00000
      6     -10.6463      2.00000
      7      -7.5280      2.00000
      8      -7.4286      2.00000
      9      -6.8422      2.00000
     10      -6.7663      2.00000
     11      -4.6924      2.00000
     12      -4.4978      2.00000
     13      -3.6744      2.00000
     14      -3.1601      2.00000
     15      -2.1750      2.00000
     16      -2.1262      2.00000
     17       0.6787      2.00000
     18       0.8709      2.00000
     19       1.3206      2.00000
     20       1.8879      2.00000
     21      10.4334      0.00000
     22      11.0495      0.00000
     23      11.5274      0.00000
     24      12.3478      0.00000
     25      12.9335      0.00000
     26      13.3230      0.00000
     27      13.9313      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.8235      2.00000
      2     -17.8227      2.00000
      3     -17.7799      2.00000
      4     -17.7792      2.00000
      5      -9.3776      2.00000
      6      -9.3709      2.00000
      7      -9.1401      2.00000
      8      -9.1337      2.00000
      9      -4.4476      2.00000
     10      -4.4430      2.00000
     11      -4.3186      2.00000
     12      -4.3148      2.00000
     13      -3.3455      2.00000
     14      -3.3327      2.00000
     15      -3.2799      2.00000
     16      -3.2655      2.00000
     17       0.3780      2.00000
     18       0.3851      2.00000
     19       1.0917      2.00000
     20       1.0980      2.00000
     21      11.4694      0.00000
     22      11.4804      0.00000
     23      11.9876      0.00000
     24      11.9922      0.00000
     25      13.0179      0.00000
     26      13.0474      0.00000
     27      13.4770      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.9708      2.00000
      2     -16.3094      2.00000
      3     -15.5154      2.00000
      4     -15.3123      2.00000
      5     -11.8415      2.00000
      6     -10.0293      2.00000
      7      -9.4779      2.00000
      8      -7.8373      2.00000
      9      -6.8834      2.00000
     10      -6.3218      2.00000
     11      -5.4592      2.00000
     12      -5.2250      2.00000
     13      -4.0516      2.00000
     14      -3.5998      2.00000
     15      -2.3624      2.00000
     16      -1.5838      2.00000
     17       0.8929      2.00000
     18       2.0054      2.00000
     19       2.4525      2.00000
     20       3.2438      2.00000
     21      10.1587      0.00000
     22      10.6274      0.00000
     23      10.9067      0.00000
     24      11.2270      0.00000
     25      12.3089      0.00000
     26      12.8117      0.00000
     27      14.7506      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4963      2.00000
      2     -17.0775      2.00000
      3     -16.0265      2.00000
      4     -15.3324      2.00000
      5     -11.2032      2.00000
      6     -10.7297      2.00000
      7      -9.6221      2.00000
      8      -7.4956      2.00000
      9      -6.3186      2.00000
     10      -5.0446      2.00000
     11      -4.8954      2.00000
     12      -4.4143      2.00000
     13      -4.0751      2.00000
     14      -3.9447      2.00000
     15      -3.1117      2.00000
     16      -2.0000      2.00000
     17       0.9467      2.00000
     18       1.5076      2.00000
     19       1.6364      2.00000
     20       2.8853      2.00000
     21      10.1120      0.00000
     22      10.9742      0.00000
     23      11.9467      0.00000
     24      12.2972      0.00000
     25      12.7659      0.00000
     26      12.7997      0.00000
     27      14.0452      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.1865      2.00000
      2     -19.1434      2.00000
      3     -15.3682      2.00000
      4     -15.3149      2.00000
      5     -11.9498      2.00000
      6     -11.8821      2.00000
      7      -6.8399      2.00000
      8      -6.7988      2.00000
      9      -6.3036      2.00000
     10      -5.7863      2.00000
     11      -5.1315      2.00000
     12      -4.7720      2.00000
     13      -3.2469      2.00000
     14      -3.2259      2.00000
     15      -3.0358      2.00000
     16      -2.9472      2.00000
     17       0.6992      2.00000
     18       1.3590      2.00000
     19       1.5210      2.00000
     20       2.2759      2.00000
     21      10.6164      0.00000
     22      11.5760      0.00000
     23      11.6351      0.00000
     24      11.8597      0.00000
     25      13.3621      0.00000
     26      13.4787      0.00000
     27      13.6891      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.5291      2.00000
      2     -17.0509      2.00000
      3     -15.9493      2.00000
      4     -15.3215      2.00000
      5     -11.2782      2.00000
      6     -10.6767      2.00000
      7      -9.6449      2.00000
      8      -7.2081      2.00000
      9      -6.6970      2.00000
     10      -5.1407      2.00000
     11      -4.9801      2.00000
     12      -4.4976      2.00000
     13      -4.2386      2.00000
     14      -3.8074      2.00000
     15      -3.0502      2.00000
     16      -2.2395      2.00000
     17       1.4331      2.00000
     18       1.5030      2.00000
     19       2.1056      2.00000
     20       2.5716      2.00000
     21      10.3901      0.00000
     22      11.7269      0.00000
     23      11.9908      0.00000
     24      12.2044      0.00000
     25      13.0587      0.00000
     26      13.0829      0.00000
     27      13.5391      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5863      2.00000
      2     -17.9159      2.00000
      3     -15.0355      2.00000
      4     -14.3691      2.00000
      5     -11.7104      2.00000
      6     -11.3643      2.00000
      7      -7.9447      2.00000
      8      -7.6929      2.00000
      9      -7.5767      2.00000
     10      -6.7933      2.00000
     11      -5.0944      2.00000
     12      -4.1572      2.00000
     13      -3.9547      2.00000
     14      -3.2449      2.00000
     15      -3.0509      2.00000
     16      -1.4571      2.00000
     17       0.5735      2.00000
     18       1.8232      2.00000
     19       2.0123      2.00000
     20       2.9251      2.00000
     21       9.9009      0.00000
     22      10.6930      0.00000
     23      11.2422      0.00000
     24      11.6489      0.00000
     25      12.1942      0.00000
     26      13.0813      0.00000
     27      14.0893      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1251      2.00000
      2     -17.5142      2.00000
      3     -16.7569      2.00000
      4     -14.9083      2.00000
      5     -11.7658      2.00000
      6      -9.7742      2.00000
      7      -9.1394      2.00000
      8      -6.8474      2.00000
      9      -6.7742      2.00000
     10      -5.8147      2.00000
     11      -5.6953      2.00000
     12      -3.9108      2.00000
     13      -3.8563      2.00000
     14      -3.0480      2.00000
     15      -3.0141      2.00000
     16      -1.9651      2.00000
     17       0.4926      2.00000
     18       1.1580      2.00000
     19       1.6098      2.00000
     20       2.5784      2.00000
     21      10.0993      0.00000
     22      11.2820      0.00000
     23      11.4896      0.00000
     24      11.9970      0.00000
     25      12.8923      0.00000
     26      13.0657      0.00000
     27      13.8177      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8277      2.00000
      2     -18.7973      2.00000
      3     -16.3548      2.00000
      4     -16.3207      2.00000
      5     -10.9670      2.00000
      6     -10.8480      2.00000
      7      -7.7319      2.00000
      8      -7.6022      2.00000
      9      -5.5408      2.00000
     10      -5.2848      2.00000
     11      -4.6958      2.00000
     12      -4.5300      2.00000
     13      -3.2465      2.00000
     14      -3.2059      2.00000
     15      -3.1228      2.00000
     16      -2.9902      2.00000
     17       0.6985      2.00000
     18       1.0511      2.00000
     19       1.1155      2.00000
     20       1.7022      2.00000
     21      10.9187      0.00000
     22      11.0280      0.00000
     23      11.7851      0.00000
     24      12.0992      0.00000
     25      12.9878      0.00000
     26      13.4545      0.00000
     27      14.0551      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1486      2.00000
      2     -17.4849      2.00000
      3     -16.7387      2.00000
      4     -14.9060      2.00000
      5     -11.7005      2.00000
      6      -9.8261      2.00000
      7      -9.1888      2.00000
      8      -7.0673      2.00000
      9      -6.5810      2.00000
     10      -5.8452      2.00000
     11      -5.6202      2.00000
     12      -4.0202      2.00000
     13      -3.8641      2.00000
     14      -3.2239      2.00000
     15      -2.9652      2.00000
     16      -2.0141      2.00000
     17       0.7994      2.00000
     18       1.4471      2.00000
     19       1.5598      2.00000
     20       2.3380      2.00000
     21      10.0306      0.00000
     22      11.2318      0.00000
     23      11.8709      0.00000
     24      12.4770      0.00000
     25      12.6863      0.00000
     26      13.2833      0.00000
     27      13.7365      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.5598      2.00000
      2     -19.5092      2.00000
      3     -14.3431      2.00000
      4     -14.3336      2.00000
      5     -11.7439      2.00000
      6     -11.6063      2.00000
      7      -8.4470      2.00000
      8      -8.2527      2.00000
      9      -6.2548      2.00000
     10      -6.1281      2.00000
     11      -5.1180      2.00000
     12      -4.9348      2.00000
     13      -3.9217      2.00000
     14      -3.3190      2.00000
     15      -2.1463      2.00000
     16      -1.8360      2.00000
     17       1.1263      2.00000
     18       1.1556      2.00000
     19       1.7220      2.00000
     20       2.3697      2.00000
     21       9.9982      0.00000
     22      11.3287      0.00000
     23      11.7271      0.00000
     24      12.2081      0.00000
     25      12.3335      0.00000
     26      13.1134      0.00000
     27      13.9335      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.1139      2.00000
      2     -19.0702      2.00000
      3     -15.8600      2.00000
      4     -15.8316      2.00000
      5     -10.8062      2.00000
      6     -10.6433      2.00000
      7      -7.5227      2.00000
      8      -7.4335      2.00000
      9      -6.8416      2.00000
     10      -6.7676      2.00000
     11      -4.6953      2.00000
     12      -4.4927      2.00000
     13      -3.6810      2.00000
     14      -3.1558      2.00000
     15      -2.1732      2.00000
     16      -2.1277      2.00000
     17       0.6721      2.00000
     18       0.8794      2.00000
     19       1.3292      2.00000
     20       1.8773      2.00000
     21      10.4317      0.00000
     22      11.0545      0.00000
     23      11.5208      0.00000
     24      12.3507      0.00000
     25      12.9263      0.00000
     26      13.3291      0.00000
     27      13.9767      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.8187      2.00000
      2     -17.8181      2.00000
      3     -17.7847      2.00000
      4     -17.7840      2.00000
      5      -9.2809      2.00000
      6      -9.2804      2.00000
      7      -9.2359      2.00000
      8      -9.2351      2.00000
      9      -4.4440      2.00000
     10      -4.4436      2.00000
     11      -4.3152      2.00000
     12      -4.3148      2.00000
     13      -3.3194      2.00000
     14      -3.3187      2.00000
     15      -3.2903      2.00000
     16      -3.2892      2.00000
     17       0.6117      2.00000
     18       0.6133      2.00000
     19       0.8381      2.00000
     20       0.8385      2.00000
     21      11.5828      0.00000
     22      11.5843      0.00000
     23      11.9840      0.00000
     24      11.9857      0.00000
     25      13.2047      0.00000
     26      13.2075      0.00000
     27      13.3346      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.1140      2.00000
      2     -19.0701      2.00000
      3     -15.8599      2.00000
      4     -15.8317      2.00000
      5     -10.8058      2.00000
      6     -10.6435      2.00000
      7      -7.5227      2.00000
      8      -7.4340      2.00000
      9      -6.8417      2.00000
     10      -6.7673      2.00000
     11      -4.6949      2.00000
     12      -4.4928      2.00000
     13      -3.6810      2.00000
     14      -3.1559      2.00000
     15      -2.1726      2.00000
     16      -2.1286      2.00000
     17       0.6724      2.00000
     18       0.8790      2.00000
     19       1.3284      2.00000
     20       1.8786      2.00000
     21      10.4310      0.00000
     22      11.0547      0.00000
     23      11.5213      0.00000
     24      12.3495      0.00000
     25      12.9252      0.00000
     26      13.3303      0.00000
     27      13.9262      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.6206      2.00000
      2     -17.8719      2.00000
      3     -15.0157      2.00000
      4     -14.3169      2.00000
      5     -11.7320      2.00000
      6     -11.2987      2.00000
      7      -7.9520      2.00000
      8      -7.7829      2.00000
      9      -7.6843      2.00000
     10      -6.6346      2.00000
     11      -5.6112      2.00000
     12      -4.1027      2.00000
     13      -3.9824      2.00000
     14      -3.1344      2.00000
     15      -3.0583      2.00000
     16      -1.5150      2.00000
     17       0.8476      2.00000
     18       1.9154      2.00000
     19       2.3574      2.00000
     20       2.6552      2.00000
     21       9.6062      0.00000
     22      11.0171      0.00000
     23      11.8137      0.00000
     24      12.1118      0.00000
     25      12.4552      0.00000
     26      12.9647      0.00000
     27      13.4929      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1493      2.00000
      2     -17.4841      2.00000
      3     -16.7401      2.00000
      4     -14.9046      2.00000
      5     -11.6966      2.00000
      6      -9.8284      2.00000
      7      -9.1815      2.00000
      8      -7.0731      2.00000
      9      -6.5775      2.00000
     10      -5.8582      2.00000
     11      -5.6197      2.00000
     12      -4.0269      2.00000
     13      -3.8521      2.00000
     14      -3.2301      2.00000
     15      -2.9644      2.00000
     16      -2.0186      2.00000
     17       0.8079      2.00000
     18       1.4419      2.00000
     19       1.5419      2.00000
     20       2.3580      2.00000
     21      10.0264      0.00000
     22      11.2433      0.00000
     23      11.8783      0.00000
     24      12.4864      0.00000
     25      12.7050      0.00000
     26      13.2546      0.00000
     27      13.7372      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8285      2.00000
      2     -18.7982      2.00000
      3     -16.3535      2.00000
      4     -16.3199      2.00000
      5     -10.9620      2.00000
      6     -10.8444      2.00000
      7      -7.7404      2.00000
      8      -7.6099      2.00000
      9      -5.5325      2.00000
     10      -5.2713      2.00000
     11      -4.7029      2.00000
     12      -4.5329      2.00000
     13      -3.2490      2.00000
     14      -3.2085      2.00000
     15      -3.1277      2.00000
     16      -2.9972      2.00000
     17       0.6886      2.00000
     18       1.0443      2.00000
     19       1.1262      2.00000
     20       1.7171      2.00000
     21      10.9321      0.00000
     22      11.0226      0.00000
     23      11.7799      0.00000
     24      12.0934      0.00000
     25      13.0052      0.00000
     26      13.4498      0.00000
     27      14.0555      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1722      2.00000
      2     -17.4553      2.00000
      3     -16.7217      2.00000
      4     -14.9029      2.00000
      5     -11.6294      2.00000
      6      -9.8816      2.00000
      7      -9.2255      2.00000
      8      -7.1985      2.00000
      9      -6.4301      2.00000
     10      -5.9233      2.00000
     11      -5.5650      2.00000
     12      -4.1097      2.00000
     13      -3.8754      2.00000
     14      -3.3886      2.00000
     15      -2.9535      2.00000
     16      -2.0600      2.00000
     17       1.1538      2.00000
     18       1.5199      2.00000
     19       1.9069      2.00000
     20       1.9399      2.00000
     21       9.8149      0.00000
     22      11.6378      0.00000
     23      11.7797      0.00000
     24      12.7570      0.00000
     25      12.8092      0.00000
     26      13.2828      0.00000
     27      13.7168      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.9464      2.00000
      2     -16.3714      2.00000
      3     -15.5303      2.00000
      4     -15.3272      2.00000
      5     -11.8414      2.00000
      6      -9.9837      2.00000
      7      -9.6015      2.00000
      8      -7.8941      2.00000
      9      -6.5841      2.00000
     10      -6.2913      2.00000
     11      -5.3767      2.00000
     12      -5.2464      2.00000
     13      -3.7821      2.00000
     14      -3.5747      2.00000
     15      -2.4555      2.00000
     16      -1.6257      2.00000
     17       0.6735      2.00000
     18       2.0882      2.00000
     19       2.2396      2.00000
     20       3.1650      2.00000
     21       9.9504      0.00000
     22      10.3328      0.00000
     23      10.7111      0.00000
     24      11.1427      0.00000
     25      11.8066      0.00000
     26      12.7435      0.00000
     27      15.1104      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.4958      2.00000
      2     -17.0765      2.00000
      3     -16.0276      2.00000
      4     -15.3329      2.00000
      5     -11.2067      2.00000
      6     -10.7321      2.00000
      7      -9.6217      2.00000
      8      -7.4979      2.00000
      9      -6.3130      2.00000
     10      -5.0376      2.00000
     11      -4.8939      2.00000
     12      -4.4053      2.00000
     13      -4.0845      2.00000
     14      -3.9473      2.00000
     15      -3.1088      2.00000
     16      -1.9977      2.00000
     17       0.9417      2.00000
     18       1.5238      2.00000
     19       1.6398      2.00000
     20       2.8701      2.00000
     21      10.1039      0.00000
     22      10.9684      0.00000
     23      11.9384      0.00000
     24      12.2862      0.00000
     25      12.7586      0.00000
     26      12.8011      0.00000
     27      14.0102      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.1649      2.00000
      2     -19.1642      2.00000
      3     -15.3430      2.00000
      4     -15.3411      2.00000
      5     -11.9201      2.00000
      6     -11.9175      2.00000
      7      -6.8247      2.00000
      8      -6.8217      2.00000
      9      -6.0801      2.00000
     10      -6.0785      2.00000
     11      -4.9131      2.00000
     12      -4.9124      2.00000
     13      -3.2283      2.00000
     14      -3.2267      2.00000
     15      -2.9936      2.00000
     16      -2.9925      2.00000
     17       0.9771      2.00000
     18       0.9827      2.00000
     19       1.9213      2.00000
     20       1.9231      2.00000
     21      11.1796      0.00000
     22      11.1825      0.00000
     23      11.7059      0.00000
     24      11.7073      0.00000
     25      13.4243      0.00000
     26      13.4277      0.00000
     27      13.8269      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.5863      2.00000
      2     -17.9159      2.00000
      3     -15.0355      2.00000
      4     -14.3691      2.00000
      5     -11.7104      2.00000
      6     -11.3644      2.00000
      7      -7.9442      2.00000
      8      -7.6926      2.00000
      9      -7.5774      2.00000
     10      -6.7935      2.00000
     11      -5.0944      2.00000
     12      -4.1575      2.00000
     13      -3.9545      2.00000
     14      -3.2444      2.00000
     15      -3.0510      2.00000
     16      -1.4573      2.00000
     17       0.5736      2.00000
     18       1.8236      2.00000
     19       2.0121      2.00000
     20       2.9250      2.00000
     21       9.9009      0.00000
     22      10.6938      0.00000
     23      11.2423      0.00000
     24      11.6477      0.00000
     25      12.1937      0.00000
     26      13.0816      0.00000
     27      14.0897      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1486      2.00000
      2     -17.4850      2.00000
      3     -16.7387      2.00000
      4     -14.9058      2.00000
      5     -11.7011      2.00000
      6      -9.8261      2.00000
      7      -9.1878      2.00000
      8      -7.0672      2.00000
      9      -6.5808      2.00000
     10      -5.8444      2.00000
     11      -5.6219      2.00000
     12      -4.0216      2.00000
     13      -3.8639      2.00000
     14      -3.2244      2.00000
     15      -2.9640      2.00000
     16      -2.0133      2.00000
     17       0.8004      2.00000
     18       1.4465      2.00000
     19       1.5603      2.00000
     20       2.3371      2.00000
     21      10.0311      0.00000
     22      11.2326      0.00000
     23      11.8703      0.00000
     24      12.4763      0.00000
     25      12.6854      0.00000
     26      13.2837      0.00000
     27      13.7375      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.8277      2.00000
      2     -18.7973      2.00000
      3     -16.3545      2.00000
      4     -16.3210      2.00000
      5     -10.9661      2.00000
      6     -10.8488      2.00000
      7      -7.7326      2.00000
      8      -7.6013      2.00000
      9      -5.5407      2.00000
     10      -5.2849      2.00000
     11      -4.6955      2.00000
     12      -4.5304      2.00000
     13      -3.2473      2.00000
     14      -3.2065      2.00000
     15      -3.1222      2.00000
     16      -2.9894      2.00000
     17       0.6982      2.00000
     18       1.0500      2.00000
     19       1.1157      2.00000
     20       1.7033      2.00000
     21      10.9188      0.00000
     22      11.0286      0.00000
     23      11.7842      0.00000
     24      12.0990      0.00000
     25      12.9877      0.00000
     26      13.4537      0.00000
     27      14.0575      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1251      2.00000
      2     -17.5141      2.00000
      3     -16.7569      2.00000
      4     -14.9086      2.00000
      5     -11.7653      2.00000
      6      -9.7743      2.00000
      7      -9.1402      2.00000
      8      -6.8474      2.00000
      9      -6.7745      2.00000
     10      -5.8150      2.00000
     11      -5.6942      2.00000
     12      -3.9099      2.00000
     13      -3.8560      2.00000
     14      -3.0482      2.00000
     15      -3.0140      2.00000
     16      -1.9661      2.00000
     17       0.4914      2.00000
     18       1.1583      2.00000
     19       1.6099      2.00000
     20       2.5792      2.00000
     21      10.0980      0.00000
     22      11.2830      0.00000
     23      11.4899      0.00000
     24      11.9968      0.00000
     25      12.8933      0.00000
     26      13.0660      0.00000
     27      13.8165      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.5540      2.00000
      2     -19.5152      2.00000
      3     -14.3474      2.00000
      4     -14.3288      2.00000
      5     -11.6845      2.00000
      6     -11.6662      2.00000
      7      -8.4331      2.00000
      8      -8.2815      2.00000
      9      -6.2694      2.00000
     10      -6.0870      2.00000
     11      -5.0640      2.00000
     12      -5.0147      2.00000
     13      -3.8852      2.00000
     14      -3.3167      2.00000
     15      -2.1025      2.00000
     16      -1.8964      2.00000
     17       0.9552      2.00000
     18       1.2297      2.00000
     19       1.9282      2.00000
     20       2.2294      2.00000
     21      10.0745      0.00000
     22      11.1936      0.00000
     23      11.9453      0.00000
     24      12.1286      0.00000
     25      12.5591      0.00000
     26      12.8325      0.00000
     27      14.2026      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.1138      2.00000
      2     -19.0704      2.00000
      3     -15.8601      2.00000
      4     -15.8314      2.00000
      5     -10.8030      2.00000
      6     -10.6467      2.00000
      7      -7.5276      2.00000
      8      -7.4284      2.00000
      9      -6.8425      2.00000
     10      -6.7664      2.00000
     11      -4.6920      2.00000
     12      -4.4989      2.00000
     13      -3.6745      2.00000
     14      -3.1588      2.00000
     15      -2.1756      2.00000
     16      -2.1258      2.00000
     17       0.6772      2.00000
     18       0.8723      2.00000
     19       1.3202      2.00000
     20       1.8884      2.00000
     21      10.4328      0.00000
     22      11.0498      0.00000
     23      11.5276      0.00000
     24      12.3471      0.00000
     25      12.9321      0.00000
     26      13.3249      0.00000
     27      13.9398      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.8234      2.00000
      2     -17.8225      2.00000
      3     -17.7800      2.00000
      4     -17.7794      2.00000
      5      -9.3779      2.00000
      6      -9.3704      2.00000
      7      -9.1409      2.00000
      8      -9.1331      2.00000
      9      -4.4485      2.00000
     10      -4.4438      2.00000
     11      -4.3174      2.00000
     12      -4.3140      2.00000
     13      -3.3456      2.00000
     14      -3.3327      2.00000
     15      -3.2793      2.00000
     16      -3.2662      2.00000
     17       0.3761      2.00000
     18       0.3845      2.00000
     19       1.0931      2.00000
     20       1.0994      2.00000
     21      11.4701      0.00000
     22      11.4799      0.00000
     23      11.9864      0.00000
     24      11.9929      0.00000
     25      13.0190      0.00000
     26      13.0472      0.00000
     27      13.4868      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.611  12.768  -0.003   0.006  -0.002   0.008  -0.016   0.006
 12.768  16.961  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.956  -0.001   0.001   7.767   0.003  -0.002
  0.006   0.007  -0.001  -3.953  -0.000   0.003   7.760   0.001
 -0.002  -0.003   0.001  -0.000  -3.956  -0.002   0.001   7.768
  0.008   0.010   7.767   0.003  -0.002 -17.353  -0.007   0.003
 -0.016  -0.022   0.003   7.760   0.001  -0.007 -17.339  -0.004
  0.006   0.008  -0.002   0.001   7.768   0.003  -0.004 -17.356
 total augmentation occupancy for first ion, spin component:           1
  7.311  -3.232  -0.099   0.085  -0.009  -0.026   0.032  -0.007
 -3.232   1.523   0.100  -0.135   0.037   0.018  -0.024   0.006
 -0.099   0.100   1.528  -0.078   0.012   0.139   0.004  -0.003
  0.085  -0.135  -0.078   1.620  -0.058   0.004   0.130   0.002
 -0.009   0.037   0.012  -0.058   1.497  -0.003   0.002   0.139
 -0.026   0.018   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0034
    FORHF :  cpu time  150.0503: real time  150.6383
    FORNL :  cpu time    0.0433: real time    0.0434
    STRESS:  cpu time    0.1163: real time    0.1166
    FORCOR:  cpu time    0.0983: real time    0.0987
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.93583

 E6    (eV) :    -1.0231
 E8    (eV) :    -0.9127
 % E8        : 47.15
    FORVDW:  cpu time    0.1427: real time    0.1450

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    89.65243    89.65243    89.65243
  Ewald     219.49512    43.39164 -1313.35833     0.05608    -0.00753    -0.19551
  Hartree   618.59769   519.35731  -385.15954     0.01302     0.01043    -0.11554
  E(xc)    -131.22960  -131.44454  -132.25072     0.00039    -0.00014     0.00072
  Local   -1361.21508 -1095.69339  1124.97012    -0.05820    -0.00863     0.29760
  n-local   -71.49111   -74.60191   -82.82329     0.00009    -0.00001    -0.00151
  augment     2.50344     2.91069     4.26762    -0.00028     0.00006     0.00002
  Kinetic   672.97476   685.80698   733.53031    -0.00878     0.00664    -0.00023
  Fock      -37.06206   -37.22506   -37.46650    -0.00013     0.00013    -0.00011
  vdW        -1.94608    -1.97848    -1.82666     0.00001    -0.00002    -0.00042
  -------------------------------------------------------------------------------------
  Total       0.27951     0.17567    -0.46457     0.00219     0.00092    -0.01498
  in kB       5.63613     3.54226    -9.36753     0.04407     0.01861    -0.30203
  external pressure =       -0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       79.46
      direct lattice vectors                 reciprocal lattice vectors
     3.978672531  0.000066668 -0.000381389     0.251350208  0.000004740  0.105317576
    -0.000103360  4.279449762  0.000054058     0.000006353  0.233673548  0.107124551
    -1.955394805 -2.139392561  4.666828175     0.000020541 -0.000002706  0.214285664

  length of vectors
     3.978672550  4.279449763  5.493619444     0.272522877  0.257058352  0.214285665


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.682E+01 -.353E+02 0.121E+03   0.863E+01 0.378E+02 -.126E+03   -.168E+01 -.242E+01 0.484E+01
   -.684E+01 0.353E+02 -.121E+03   0.865E+01 -.378E+02 0.126E+03   -.168E+01 0.242E+01 -.485E+01
   -.689E+01 -.353E+02 -.121E+03   0.871E+01 0.378E+02 0.126E+03   -.168E+01 -.242E+01 -.484E+01
   -.682E+01 0.353E+02 0.121E+03   0.864E+01 -.378E+02 -.126E+03   -.168E+01 0.242E+01 0.485E+01
   -.101E+02 -.236E+02 0.632E+02   0.117E+02 0.260E+02 -.687E+02   -.161E+01 -.232E+01 0.535E+01
   -.102E+02 0.236E+02 -.632E+02   0.118E+02 -.260E+02 0.687E+02   -.162E+01 0.231E+01 -.535E+01
   -.102E+02 -.236E+02 -.632E+02   0.118E+02 0.260E+02 0.688E+02   -.162E+01 -.232E+01 -.535E+01
   -.101E+02 0.236E+02 0.631E+02   0.117E+02 -.260E+02 -.687E+02   -.161E+01 0.231E+01 0.535E+01
   0.126E+02 -.398E+02 0.132E+03   -.204E+02 0.509E+02 -.150E+03   0.721E+01 -.102E+02 0.162E+02
   0.126E+02 0.398E+02 -.132E+03   -.204E+02 -.509E+02 0.150E+03   0.722E+01 0.102E+02 -.162E+02
   0.126E+02 -.398E+02 -.132E+03   -.205E+02 0.509E+02 0.149E+03   0.721E+01 -.102E+02 -.162E+02
   0.126E+02 0.398E+02 0.132E+03   -.204E+02 -.509E+02 -.150E+03   0.721E+01 0.102E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.174E+02 0.138E-01 -.135E-01   -.355E-14 0.355E-13 -.284E-13   0.157E+02 -.136E-01 0.128E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.33959      1.71288      4.19139         0.062255      0.003787      0.018136
      0.30587      0.32471      0.72641         0.064370     -0.001996     -0.022095
      2.29507      1.71254      0.72594         0.064967      0.003017     -0.019865
     -1.64978      0.32502      4.19069         0.062783     -0.002057      0.022063
      0.63535      2.12955      3.22894        -0.045578     -0.012288     -0.019484
      0.60275     -0.09047      1.68937        -0.044836      0.009047      0.015149
      2.59132      2.12878      1.68860        -0.043649     -0.011293      0.017523
      2.62394     -0.09015      3.22687        -0.042900      0.008964     -0.011687
     -1.12063      1.66592      4.27868        -0.020538      0.035934     -0.016004
      2.82424      0.37148      0.63918        -0.018409     -0.034725      0.013792
      0.83490      1.66555      0.63821        -0.018452      0.036221      0.017359
      0.86868      0.37190      4.27809        -0.020014     -0.034610     -0.014888
 -----------------------------------------------------------------------------------
    total drift:                               -0.010414     -0.000175      0.000101


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.08622599 eV

  energy  without entropy=      -97.08622599  energy(sigma->0) =      -97.08622599
  enthalpy is  TOTEN    =       -97.08617639 eV   P V=        0.00004959

 d Force = 0.8999728E-03[-0.286E-04, 0.183E-02]  d Energy = 0.1623948E-02-0.724E-03
 d Force =-0.1517555E+01[-0.152E+01,-0.152E+01]  d Ewald  =-0.4451724E+00-0.107E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1023: real time    0.1026


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0110
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0150: real time    0.0150
    CHARGE:  cpu time    0.0696: real time    0.0698
 writing wavefunctions
     LOOP+:  cpu time 1433.9702: real time 1439.8022


--------------------------------------- Iteration      6(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.2974: real time   98.6925
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0692: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   98.4706: real time   98.8666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1708652E-02  (-0.1514675E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4431519 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.68428825
  Ewald energy   TEWEN  =     -1051.28453202
  -Hartree energ DENC   =      -752.40260011
  -exchange      EXHF   =        92.48511537
  -V(xc)+E(xc)   XCENC  =       120.79798193
  PAW double counting   =      3697.48741991    -3707.18923356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.77498819
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14868879 eV

  energy without entropy =      -95.14868879  energy(sigma->0) =      -95.14868879
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.2881: real time   98.6771
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0693: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.4587: real time   98.8482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1120363E-02  (-0.7117643E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4430978 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.68428825
  Ewald energy   TEWEN  =     -1051.28453202
  -Hartree energ DENC   =      -752.07547601
  -exchange      EXHF   =        92.47696719
  -V(xc)+E(xc)   XCENC  =       120.78686602
  PAW double counting   =      3697.86182528    -3707.56144688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.08616061
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14980915 eV

  energy without entropy =      -95.14980915  energy(sigma->0) =      -95.14980915
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.2960: real time   98.6827
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0682: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   98.4657: real time   98.8539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4708949E-03  (-0.1889471E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4433069 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.68428825
  Ewald energy   TEWEN  =     -1051.28453202
  -Hartree energ DENC   =      -751.97370310
  -exchange      EXHF   =        92.47522455
  -V(xc)+E(xc)   XCENC  =       120.78409336
  PAW double counting   =      3697.63828867    -3707.33754760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.18425178
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15028005 eV

  energy without entropy =      -95.15028005  energy(sigma->0) =      -95.15028005
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.2039: real time   98.5913
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.3747: real time   98.7626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1107710E-03  (-0.3905935E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434473 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.68428825
  Ewald energy   TEWEN  =     -1051.28453202
  -Hartree energ DENC   =      -752.03807484
  -exchange      EXHF   =        92.47762027
  -V(xc)+E(xc)   XCENC  =       120.78695663
  PAW double counting   =      3697.24601805    -3706.94606917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.12445762
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15039082 eV

  energy without entropy =      -95.15039082  energy(sigma->0) =      -95.15039082
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0050: real time    0.0051
    TRIAL :  cpu time   98.0376: real time   98.4366
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0691: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   98.2082: real time   98.6077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2031736E-04  (-0.1785924E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434542 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.68428825
  Ewald energy   TEWEN  =     -1051.28453202
  -Hartree energ DENC   =      -752.09516087
  -exchange      EXHF   =        92.47925263
  -V(xc)+E(xc)   XCENC  =       120.78906796
  PAW double counting   =      3697.11079944    -3706.81137984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.07060632
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15041114 eV

  energy without entropy =      -95.15041114  energy(sigma->0) =      -95.15041114
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.3908: real time   98.7846
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.5615: real time   98.9558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1247107E-04  (-0.1292631E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.68428825
  Ewald energy   TEWEN  =     -1051.28453202
  -Hartree energ DENC   =      -752.09977385
  -exchange      EXHF   =        92.47913811
  -V(xc)+E(xc)   XCENC  =       120.78901404
  PAW double counting   =      3697.21630092    -3706.91686934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.06584934
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15042361 eV

  energy without entropy =      -95.15042361  energy(sigma->0) =      -95.15042361
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.1953: real time   98.5930
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.3667: real time   98.7647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9417872E-05  (-0.6471092E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434002 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.68428825
  Ewald energy   TEWEN  =     -1051.28453202
  -Hartree energ DENC   =      -752.08413951
  -exchange      EXHF   =        92.47850664
  -V(xc)+E(xc)   XCENC  =       120.78825154
  PAW double counting   =      3697.34107904    -3707.04145180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.08029480
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15043302 eV

  energy without entropy =      -95.15043302  energy(sigma->0) =      -95.15043302
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.3393: real time   98.7306
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0691: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   98.5098: real time   98.9016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4765849E-05  (-0.2764073E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434155 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.68428825
  Ewald energy   TEWEN  =     -1051.28453202
  -Hartree energ DENC   =      -752.08034166
  -exchange      EXHF   =        92.47835011
  -V(xc)+E(xc)   XCENC  =       120.78804775
  PAW double counting   =      3697.36307637    -3707.06339858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.08378764
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15043779 eV

  energy without entropy =      -95.15043779  energy(sigma->0) =      -95.15043779
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0971
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   98.1337: real time   98.5314
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.3037: real time   98.7028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2051863E-05  (-0.1124827E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434292 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.68428825
  Ewald energy   TEWEN  =     -1051.28453202
  -Hartree energ DENC   =      -752.08497940
  -exchange      EXHF   =        92.47849610
  -V(xc)+E(xc)   XCENC  =       120.78821891
  PAW double counting   =      3697.33287582    -3707.03325451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.07941260
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15043984 eV

  energy without entropy =      -95.15043984  energy(sigma->0) =      -95.15043984
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.0974
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   98.1605: real time   98.5557
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   98.1863: real time   98.5791
    CHARGE:  cpu time    0.0700: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time  196.5182: real time  197.3067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8513803E-06  (-0.5185694E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.68428825
  Ewald energy   TEWEN  =     -1051.28453202
  -Hartree energ DENC   =      -752.08808432
  -exchange      EXHF   =        92.47860012
  -V(xc)+E(xc)   XCENC  =       120.78834388
  PAW double counting   =      3697.31070754    -3707.01113546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.07649013
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15044069 eV

  energy without entropy =      -95.15044069  energy(sigma->0) =      -95.15044069
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9329


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -49.0402       2 -49.0404       3 -49.0407       4 -49.0402       5 -30.3890
       6 -30.3880       7 -30.3881       8 -30.3877       9 -60.8803      10 -60.8812
      11 -60.8805      12 -60.8810
 
 
 
 E-fermi :   3.3151     XC(G=0):  -8.3762     alpha+bet :-10.8132


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.9937      2.00000
      2     -16.2381      2.00000
      3     -15.5030      2.00000
      4     -15.3022      2.00000
      5     -11.8323      2.00000
      6     -10.0734      2.00000
      7      -9.3459      2.00000
      8      -7.7009      2.00000
      9      -7.2610      2.00000
     10      -6.3410      2.00000
     11      -5.6467      2.00000
     12      -5.0151      2.00000
     13      -4.3987      2.00000
     14      -3.6268      2.00000
     15      -2.3088      2.00000
     16      -1.5264      2.00000
     17       1.1545      2.00000
     18       2.0232      2.00000
     19       2.8067      2.00000
     20       3.0549      2.00000
     21      10.1811      0.00000
     22      10.9030      0.00000
     23      11.1126      0.00000
     24      12.1304      0.00000
     25      12.7804      0.00000
     26      12.8160      0.00000
     27      13.9927      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.5287      2.00000
      2     -17.0531      2.00000
      3     -15.9395      2.00000
      4     -15.3220      2.00000
      5     -11.2730      2.00000
      6     -10.6821      2.00000
      7      -9.6388      2.00000
      8      -7.2008      2.00000
      9      -6.7078      2.00000
     10      -5.1518      2.00000
     11      -4.9705      2.00000
     12      -4.4991      2.00000
     13      -4.2310      2.00000
     14      -3.8053      2.00000
     15      -3.0571      2.00000
     16      -2.2272      2.00000
     17       1.4427      2.00000
     18       1.4974      2.00000
     19       2.0915      2.00000
     20       2.5873      2.00000
     21      10.3972      0.00000
     22      11.7536      0.00000
     23      12.0341      0.00000
     24      12.2082      0.00000
     25      13.0454      0.00000
     26      13.1011      0.00000
     27      13.5776      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.1657      2.00000
      2     -19.1651      2.00000
      3     -15.3360      2.00000
      4     -15.3343      2.00000
      5     -11.9197      2.00000
      6     -11.9171      2.00000
      7      -6.8329      2.00000
      8      -6.8307      2.00000
      9      -6.0645      2.00000
     10      -6.0631      2.00000
     11      -4.9189      2.00000
     12      -4.9184      2.00000
     13      -3.2360      2.00000
     14      -3.2347      2.00000
     15      -2.9863      2.00000
     16      -2.9857      2.00000
     17       0.9625      2.00000
     18       0.9673      2.00000
     19       1.9428      2.00000
     20       1.9444      2.00000
     21      11.2122      0.00000
     22      11.2132      0.00000
     23      11.7140      0.00000
     24      11.7156      0.00000
     25      13.4262      0.00000
     26      13.4290      0.00000
     27      13.8345      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.6194      2.00000
      2     -17.8689      2.00000
      3     -15.0203      2.00000
      4     -14.3139      2.00000
      5     -11.7226      2.00000
      6     -11.3010      2.00000
      7      -7.9538      2.00000
      8      -7.7845      2.00000
      9      -7.6810      2.00000
     10      -6.6323      2.00000
     11      -5.6087      2.00000
     12      -4.1009      2.00000
     13      -3.9793      2.00000
     14      -3.1345      2.00000
     15      -3.0583      2.00000
     16      -1.5046      2.00000
     17       0.8505      2.00000
     18       1.9124      2.00000
     19       2.3584      2.00000
     20       2.6549      2.00000
     21       9.6101      0.00000
     22      11.0292      0.00000
     23      11.8332      0.00000
     24      12.1239      0.00000
     25      12.4623      0.00000
     26      12.9778      0.00000
     27      13.4840      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1482      2.00000
      2     -17.4813      2.00000
      3     -16.7412      2.00000
      4     -14.9019      2.00000
      5     -11.6978      2.00000
      6      -9.8217      2.00000
      7      -9.1823      2.00000
      8      -7.0730      2.00000
      9      -6.5770      2.00000
     10      -5.8557      2.00000
     11      -5.6171      2.00000
     12      -4.0254      2.00000
     13      -3.8544      2.00000
     14      -3.2269      2.00000
     15      -2.9613      2.00000
     16      -2.0093      2.00000
     17       0.8113      2.00000
     18       1.4393      2.00000
     19       1.5430      2.00000
     20       2.3593      2.00000
     21      10.0312      0.00000
     22      11.2545      0.00000
     23      11.8825      0.00000
     24      12.4910      0.00000
     25      12.7096      0.00000
     26      13.2582      0.00000
     27      13.7286      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.8281      2.00000
      2     -18.7976      2.00000
      3     -16.3512      2.00000
      4     -16.3171      2.00000
      5     -10.9633      2.00000
      6     -10.8436      2.00000
      7      -7.7363      2.00000
      8      -7.6064      2.00000
      9      -5.5334      2.00000
     10      -5.2720      2.00000
     11      -4.6996      2.00000
     12      -4.5296      2.00000
     13      -3.2456      2.00000
     14      -3.2043      2.00000
     15      -3.1241      2.00000
     16      -2.9953      2.00000
     17       0.6881      2.00000
     18       1.0445      2.00000
     19       1.1281      2.00000
     20       1.7201      2.00000
     21      10.9391      0.00000
     22      11.0257      0.00000
     23      11.7816      0.00000
     24      12.0926      0.00000
     25      13.0044      0.00000
     26      13.4559      0.00000
     27      14.0510      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1713      2.00000
      2     -17.4523      2.00000
      3     -16.7226      2.00000
      4     -14.9005      2.00000
      5     -11.6293      2.00000
      6      -9.8755      2.00000
      7      -9.2280      2.00000
      8      -7.1987      2.00000
      9      -6.4301      2.00000
     10      -5.9206      2.00000
     11      -5.5599      2.00000
     12      -4.1046      2.00000
     13      -3.8781      2.00000
     14      -3.3886      2.00000
     15      -2.9501      2.00000
     16      -2.0526      2.00000
     17       1.1575      2.00000
     18       1.5176      2.00000
     19       1.9089      2.00000
     20       1.9403      2.00000
     21       9.8172      0.00000
     22      11.6433      0.00000
     23      11.7877      0.00000
     24      12.7701      0.00000
     25      12.8083      0.00000
     26      13.2929      0.00000
     27      13.7327      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.5525      2.00000
      2     -19.5134      2.00000
      3     -14.3501      2.00000
      4     -14.3303      2.00000
      5     -11.6777      2.00000
      6     -11.6611      2.00000
      7      -8.4323      2.00000
      8      -8.2782      2.00000
      9      -6.2713      2.00000
     10      -6.0894      2.00000
     11      -5.0627      2.00000
     12      -5.0114      2.00000
     13      -3.8819      2.00000
     14      -3.3157      2.00000
     15      -2.0934      2.00000
     16      -1.8926      2.00000
     17       0.9536      2.00000
     18       1.2253      2.00000
     19       1.9275      2.00000
     20       2.2310      2.00000
     21      10.0828      0.00000
     22      11.2092      0.00000
     23      11.9461      0.00000
     24      12.1311      0.00000
     25      12.5865      0.00000
     26      12.8480      0.00000
     27      14.1871      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.1124      2.00000
      2     -19.0687      2.00000
      3     -15.8604      2.00000
      4     -15.8314      2.00000
      5     -10.7997      2.00000
      6     -10.6420      2.00000
      7      -7.5280      2.00000
      8      -7.4279      2.00000
      9      -6.8390      2.00000
     10      -6.7636      2.00000
     11      -4.6925      2.00000
     12      -4.4970      2.00000
     13      -3.6723      2.00000
     14      -3.1579      2.00000
     15      -2.1706      2.00000
     16      -2.1223      2.00000
     17       0.6772      2.00000
     18       0.8707      2.00000
     19       1.3207      2.00000
     20       1.8899      2.00000
     21      10.4410      0.00000
     22      11.0546      0.00000
     23      11.5286      0.00000
     24      12.3498      0.00000
     25      12.9412      0.00000
     26      13.3325      0.00000
     27      13.9334      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.8225      2.00000
      2     -17.8218      2.00000
      3     -17.7788      2.00000
      4     -17.7782      2.00000
      5      -9.3756      2.00000
      6      -9.3688      2.00000
      7      -9.1369      2.00000
      8      -9.1306      2.00000
      9      -4.4443      2.00000
     10      -4.4396      2.00000
     11      -4.3160      2.00000
     12      -4.3123      2.00000
     13      -3.3437      2.00000
     14      -3.3309      2.00000
     15      -3.2797      2.00000
     16      -3.2655      2.00000
     17       0.3768      2.00000
     18       0.3838      2.00000
     19       1.0943      2.00000
     20       1.1006      2.00000
     21      11.4774      0.00000
     22      11.4883      0.00000
     23      11.9886      0.00000
     24      11.9929      0.00000
     25      13.0131      0.00000
     26      13.0426      0.00000
     27      13.4821      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.9697      2.00000
      2     -16.3002      2.00000
      3     -15.5181      2.00000
      4     -15.3173      2.00000
      5     -11.8319      2.00000
      6     -10.0279      2.00000
      7      -9.4878      2.00000
      8      -7.8394      2.00000
      9      -6.8819      2.00000
     10      -6.3113      2.00000
     11      -5.4579      2.00000
     12      -5.2230      2.00000
     13      -4.0462      2.00000
     14      -3.6028      2.00000
     15      -2.3702      2.00000
     16      -1.5660      2.00000
     17       0.8957      2.00000
     18       2.0048      2.00000
     19       2.4536      2.00000
     20       3.2456      2.00000
     21      10.1651      0.00000
     22      10.6416      0.00000
     23      10.9260      0.00000
     24      11.2383      0.00000
     25      12.3185      0.00000
     26      12.7863      0.00000
     27      14.7601      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4953      2.00000
      2     -17.0788      2.00000
      3     -16.0181      2.00000
      4     -15.3336      2.00000
      5     -11.2011      2.00000
      6     -10.7376      2.00000
      7      -9.6154      2.00000
      8      -7.4967      2.00000
      9      -6.3180      2.00000
     10      -5.0434      2.00000
     11      -4.8910      2.00000
     12      -4.4080      2.00000
     13      -4.0734      2.00000
     14      -3.9436      2.00000
     15      -3.1159      2.00000
     16      -1.9859      2.00000
     17       0.9488      2.00000
     18       1.5088      2.00000
     19       1.6360      2.00000
     20       2.8887      2.00000
     21      10.1219      0.00000
     22      10.9867      0.00000
     23      11.9572      0.00000
     24      12.3023      0.00000
     25      12.7480      0.00000
     26      12.8073      0.00000
     27      14.0498      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.1862      2.00000
      2     -19.1430      2.00000
      3     -15.3631      2.00000
      4     -15.3099      2.00000
      5     -11.9537      2.00000
      6     -11.8855      2.00000
      7      -6.8361      2.00000
      8      -6.7938      2.00000
      9      -6.3052      2.00000
     10      -5.7868      2.00000
     11      -5.1278      2.00000
     12      -4.7700      2.00000
     13      -3.2433      2.00000
     14      -3.2228      2.00000
     15      -3.0314      2.00000
     16      -2.9427      2.00000
     17       0.6991      2.00000
     18       1.3622      2.00000
     19       1.5219      2.00000
     20       2.2803      2.00000
     21      10.6255      0.00000
     22      11.5808      0.00000
     23      11.6407      0.00000
     24      11.8587      0.00000
     25      13.3534      0.00000
     26      13.4704      0.00000
     27      13.6815      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.5282      2.00000
      2     -17.0521      2.00000
      3     -15.9406      2.00000
      4     -15.3226      2.00000
      5     -11.2764      2.00000
      6     -10.6846      2.00000
      7      -9.6383      2.00000
      8      -7.2084      2.00000
      9      -6.6967      2.00000
     10      -5.1397      2.00000
     11      -4.9769      2.00000
     12      -4.4916      2.00000
     13      -4.2367      2.00000
     14      -3.8064      2.00000
     15      -3.0549      2.00000
     16      -2.2249      2.00000
     17       1.4376      2.00000
     18       1.5009      2.00000
     19       2.1088      2.00000
     20       2.5718      2.00000
     21      10.3961      0.00000
     22      11.7338      0.00000
     23      12.0108      0.00000
     24      12.2104      0.00000
     25      13.0430      0.00000
     26      13.0923      0.00000
     27      13.5534      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5850      2.00000
      2     -17.9130      2.00000
      3     -15.0401      2.00000
      4     -14.3663      2.00000
      5     -11.7008      2.00000
      6     -11.3672      2.00000
      7      -7.9464      2.00000
      8      -7.6890      2.00000
      9      -7.5760      2.00000
     10      -6.7941      2.00000
     11      -5.0934      2.00000
     12      -4.1543      2.00000
     13      -3.9522      2.00000
     14      -3.2428      2.00000
     15      -3.0473      2.00000
     16      -1.4488      2.00000
     17       0.5729      2.00000
     18       1.8233      2.00000
     19       2.0104      2.00000
     20       2.9279      2.00000
     21       9.9073      0.00000
     22      10.7089      0.00000
     23      11.2582      0.00000
     24      11.6542      0.00000
     25      12.2065      0.00000
     26      13.0633      0.00000
     27      14.1004      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1239      2.00000
      2     -17.5114      2.00000
      3     -16.7580      2.00000
      4     -14.9058      2.00000
      5     -11.7670      2.00000
      6      -9.7675      2.00000
      7      -9.1404      2.00000
      8      -6.8470      2.00000
      9      -6.7745      2.00000
     10      -5.8127      2.00000
     11      -5.6924      2.00000
     12      -3.9078      2.00000
     13      -3.8574      2.00000
     14      -3.0432      2.00000
     15      -3.0128      2.00000
     16      -1.9560      2.00000
     17       0.4932      2.00000
     18       1.1575      2.00000
     19       1.6090      2.00000
     20       2.5819      2.00000
     21      10.1097      0.00000
     22      11.2924      0.00000
     23      11.4876      0.00000
     24      12.0010      0.00000
     25      12.8969      0.00000
     26      13.0730      0.00000
     27      13.8121      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8273      2.00000
      2     -18.7968      2.00000
      3     -16.3523      2.00000
      4     -16.3181      2.00000
      5     -10.9675      2.00000
      6     -10.8480      2.00000
      7      -7.7284      2.00000
      8      -7.5979      2.00000
      9      -5.5418      2.00000
     10      -5.2851      2.00000
     11      -4.6924      2.00000
     12      -4.5270      2.00000
     13      -3.2433      2.00000
     14      -3.2026      2.00000
     15      -3.1191      2.00000
     16      -2.9874      2.00000
     17       0.6973      2.00000
     18       1.0521      2.00000
     19       1.1168      2.00000
     20       1.7059      2.00000
     21      10.9260      0.00000
     22      11.0315      0.00000
     23      11.7863      0.00000
     24      12.0982      0.00000
     25      12.9856      0.00000
     26      13.4609      0.00000
     27      14.0527      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1475      2.00000
      2     -17.4821      2.00000
      3     -16.7397      2.00000
      4     -14.9034      2.00000
      5     -11.7013      2.00000
      6      -9.8196      2.00000
      7      -9.1901      2.00000
      8      -7.0673      2.00000
      9      -6.5808      2.00000
     10      -5.8426      2.00000
     11      -5.6171      2.00000
     12      -4.0179      2.00000
     13      -3.8656      2.00000
     14      -3.2216      2.00000
     15      -2.9616      2.00000
     16      -2.0056      2.00000
     17       0.8021      2.00000
     18       1.4455      2.00000
     19       1.5601      2.00000
     20       2.3396      2.00000
     21      10.0352      0.00000
     22      11.2427      0.00000
     23      11.8750      0.00000
     24      12.4812      0.00000
     25      12.6918      0.00000
     26      13.2866      0.00000
     27      13.7416      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.5582      2.00000
      2     -19.5075      2.00000
      3     -14.3454      2.00000
      4     -14.3356      2.00000
      5     -11.7387      2.00000
      6     -11.5998      2.00000
      7      -8.4447      2.00000
      8      -8.2509      2.00000
      9      -6.2556      2.00000
     10      -6.1311      2.00000
     11      -5.1171      2.00000
     12      -4.9311      2.00000
     13      -3.9204      2.00000
     14      -3.3162      2.00000
     15      -2.1386      2.00000
     16      -1.8313      2.00000
     17       1.1253      2.00000
     18       1.1512      2.00000
     19       1.7208      2.00000
     20       2.3717      2.00000
     21      10.0066      0.00000
     22      11.3407      0.00000
     23      11.7409      0.00000
     24      12.2129      0.00000
     25      12.3431      0.00000
     26      13.1354      0.00000
     27      13.9242      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.1125      2.00000
      2     -19.0686      2.00000
      3     -15.8601      2.00000
      4     -15.8316      2.00000
      5     -10.8026      2.00000
      6     -10.6390      2.00000
      7      -7.5227      2.00000
      8      -7.4328      2.00000
      9      -6.8384      2.00000
     10      -6.7649      2.00000
     11      -4.6955      2.00000
     12      -4.4918      2.00000
     13      -3.6788      2.00000
     14      -3.1537      2.00000
     15      -2.1688      2.00000
     16      -2.1239      2.00000
     17       0.6707      2.00000
     18       0.8791      2.00000
     19       1.3293      2.00000
     20       1.8794      2.00000
     21      10.4394      0.00000
     22      11.0596      0.00000
     23      11.5221      0.00000
     24      12.3527      0.00000
     25      12.9341      0.00000
     26      13.3386      0.00000
     27      13.9775      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.8177      2.00000
      2     -17.8172      2.00000
      3     -17.7836      2.00000
      4     -17.7830      2.00000
      5      -9.2786      2.00000
      6      -9.2782      2.00000
      7      -9.2330      2.00000
      8      -9.2322      2.00000
      9      -4.4405      2.00000
     10      -4.4402      2.00000
     11      -4.3127      2.00000
     12      -4.3124      2.00000
     13      -3.3181      2.00000
     14      -3.3174      2.00000
     15      -3.2898      2.00000
     16      -3.2888      2.00000
     17       0.6120      2.00000
     18       0.6136      2.00000
     19       0.8391      2.00000
     20       0.8395      2.00000
     21      11.5874      0.00000
     22      11.5889      0.00000
     23      11.9868      0.00000
     24      11.9885      0.00000
     25      13.2044      0.00000
     26      13.2071      0.00000
     27      13.3389      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.1126      2.00000
      2     -19.0686      2.00000
      3     -15.8601      2.00000
      4     -15.8317      2.00000
      5     -10.8023      2.00000
      6     -10.6391      2.00000
      7      -7.5227      2.00000
      8      -7.4333      2.00000
      9      -6.8385      2.00000
     10      -6.7646      2.00000
     11      -4.6950      2.00000
     12      -4.4919      2.00000
     13      -3.6789      2.00000
     14      -3.1538      2.00000
     15      -2.1682      2.00000
     16      -2.1248      2.00000
     17       0.6709      2.00000
     18       0.8788      2.00000
     19       1.3285      2.00000
     20       1.8806      2.00000
     21      10.4387      0.00000
     22      11.0598      0.00000
     23      11.5226      0.00000
     24      12.3515      0.00000
     25      12.9330      0.00000
     26      13.3399      0.00000
     27      13.9298      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.6194      2.00000
      2     -17.8689      2.00000
      3     -15.0203      2.00000
      4     -14.3139      2.00000
      5     -11.7226      2.00000
      6     -11.3011      2.00000
      7      -7.9529      2.00000
      8      -7.7848      2.00000
      9      -7.6814      2.00000
     10      -6.6324      2.00000
     11      -5.6087      2.00000
     12      -4.1009      2.00000
     13      -3.9794      2.00000
     14      -3.1340      2.00000
     15      -3.0585      2.00000
     16      -1.5047      2.00000
     17       0.8506      2.00000
     18       1.9127      2.00000
     19       2.3584      2.00000
     20       2.6547      2.00000
     21       9.6102      0.00000
     22      11.0301      0.00000
     23      11.8322      0.00000
     24      12.1231      0.00000
     25      12.4619      0.00000
     26      12.9789      0.00000
     27      13.4839      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1482      2.00000
      2     -17.4813      2.00000
      3     -16.7411      2.00000
      4     -14.9020      2.00000
      5     -11.6975      2.00000
      6      -9.8219      2.00000
      7      -9.1829      2.00000
      8      -7.0731      2.00000
      9      -6.5773      2.00000
     10      -5.8555      2.00000
     11      -5.6165      2.00000
     12      -4.0244      2.00000
     13      -3.8538      2.00000
     14      -3.2278      2.00000
     15      -2.9609      2.00000
     16      -2.0101      2.00000
     17       0.8105      2.00000
     18       1.4405      2.00000
     19       1.5422      2.00000
     20       2.3597      2.00000
     21      10.0309      0.00000
     22      11.2541      0.00000
     23      11.8824      0.00000
     24      12.4905      0.00000
     25      12.7107      0.00000
     26      13.2579      0.00000
     27      13.7431      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8281      2.00000
      2     -18.7977      2.00000
      3     -16.3510      2.00000
      4     -16.3173      2.00000
      5     -10.9625      2.00000
      6     -10.8444      2.00000
      7      -7.7369      2.00000
      8      -7.6057      2.00000
      9      -5.5335      2.00000
     10      -5.2718      2.00000
     11      -4.6995      2.00000
     12      -4.5299      2.00000
     13      -3.2458      2.00000
     14      -3.2051      2.00000
     15      -3.1241      2.00000
     16      -2.9943      2.00000
     17       0.6874      2.00000
     18       1.0453      2.00000
     19       1.1274      2.00000
     20       1.7208      2.00000
     21      10.9392      0.00000
     22      11.0260      0.00000
     23      11.7813      0.00000
     24      12.0923      0.00000
     25      13.0033      0.00000
     26      13.4562      0.00000
     27      14.0530      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1713      2.00000
      2     -17.4523      2.00000
      3     -16.7226      2.00000
      4     -14.9004      2.00000
      5     -11.6297      2.00000
      6      -9.8755      2.00000
      7      -9.2272      2.00000
      8      -7.1986      2.00000
      9      -6.4296      2.00000
     10      -5.9203      2.00000
     11      -5.5613      2.00000
     12      -4.1063      2.00000
     13      -3.8783      2.00000
     14      -3.3877      2.00000
     15      -2.9495      2.00000
     16      -2.0521      2.00000
     17       1.1583      2.00000
     18       1.5169      2.00000
     19       1.9095      2.00000
     20       1.9398      2.00000
     21       9.8176      0.00000
     22      11.6442      0.00000
     23      11.7880      0.00000
     24      12.7688      0.00000
     25      12.8061      0.00000
     26      13.2928      0.00000
     27      13.7223      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.9451      2.00000
      2     -16.3625      2.00000
      3     -15.5330      2.00000
      4     -15.3323      2.00000
      5     -11.8318      2.00000
      6      -9.9820      2.00000
      7      -9.6106      2.00000
      8      -7.8974      2.00000
      9      -6.5827      2.00000
     10      -6.2806      2.00000
     11      -5.3745      2.00000
     12      -5.2447      2.00000
     13      -3.7764      2.00000
     14      -3.5763      2.00000
     15      -2.4634      2.00000
     16      -1.6086      2.00000
     17       0.6741      2.00000
     18       2.0878      2.00000
     19       2.2413      2.00000
     20       3.1694      2.00000
     21       9.9598      0.00000
     22      10.3437      0.00000
     23      10.7319      0.00000
     24      11.1534      0.00000
     25      11.8093      0.00000
     26      12.7181      0.00000
     27      15.1143      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.4948      2.00000
      2     -17.0778      2.00000
      3     -16.0192      2.00000
      4     -15.3341      2.00000
      5     -11.2046      2.00000
      6     -10.7400      2.00000
      7      -9.6149      2.00000
      8      -7.4991      2.00000
      9      -6.3125      2.00000
     10      -5.0363      2.00000
     11      -4.8897      2.00000
     12      -4.3990      2.00000
     13      -4.0827      2.00000
     14      -3.9463      2.00000
     15      -3.1130      2.00000
     16      -1.9835      2.00000
     17       0.9438      2.00000
     18       1.5250      2.00000
     19       1.6394      2.00000
     20       2.8735      2.00000
     21      10.1139      0.00000
     22      10.9809      0.00000
     23      11.9488      0.00000
     24      12.2914      0.00000
     25      12.7407      0.00000
     26      12.8086      0.00000
     27      14.0165      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.1645      2.00000
      2     -19.1639      2.00000
      3     -15.3379      2.00000
      4     -15.3361      2.00000
      5     -11.9237      2.00000
      6     -11.9212      2.00000
      7      -6.8205      2.00000
      8      -6.8177      2.00000
      9      -6.0806      2.00000
     10      -6.0791      2.00000
     11      -4.9105      2.00000
     12      -4.9098      2.00000
     13      -3.2249      2.00000
     14      -3.2234      2.00000
     15      -2.9891      2.00000
     16      -2.9881      2.00000
     17       0.9786      2.00000
     18       0.9839      2.00000
     19       1.9241      2.00000
     20       1.9257      2.00000
     21      11.1865      0.00000
     22      11.1892      0.00000
     23      11.7102      0.00000
     24      11.7117      0.00000
     25      13.4166      0.00000
     26      13.4191      0.00000
     27      13.8233      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.5850      2.00000
      2     -17.9130      2.00000
      3     -15.0401      2.00000
      4     -14.3663      2.00000
      5     -11.7009      2.00000
      6     -11.3673      2.00000
      7      -7.9459      2.00000
      8      -7.6887      2.00000
      9      -7.5766      2.00000
     10      -6.7942      2.00000
     11      -5.0934      2.00000
     12      -4.1545      2.00000
     13      -3.9520      2.00000
     14      -3.2423      2.00000
     15      -3.0474      2.00000
     16      -1.4490      2.00000
     17       0.5730      2.00000
     18       1.8236      2.00000
     19       2.0101      2.00000
     20       2.9278      2.00000
     21       9.9073      0.00000
     22      10.7097      0.00000
     23      11.2582      0.00000
     24      11.6530      0.00000
     25      12.2059      0.00000
     26      13.0635      0.00000
     27      14.1008      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1475      2.00000
      2     -17.4821      2.00000
      3     -16.7398      2.00000
      4     -14.9033      2.00000
      5     -11.7019      2.00000
      6      -9.8196      2.00000
      7      -9.1892      2.00000
      8      -7.0672      2.00000
      9      -6.5806      2.00000
     10      -5.8419      2.00000
     11      -5.6187      2.00000
     12      -4.0193      2.00000
     13      -3.8653      2.00000
     14      -3.2220      2.00000
     15      -2.9605      2.00000
     16      -2.0048      2.00000
     17       0.8030      2.00000
     18       1.4449      2.00000
     19       1.5606      2.00000
     20       2.3388      2.00000
     21      10.0357      0.00000
     22      11.2434      0.00000
     23      11.8744      0.00000
     24      12.4805      0.00000
     25      12.6910      0.00000
     26      13.2869      0.00000
     27      13.7424      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.8273      2.00000
      2     -18.7968      2.00000
      3     -16.3521      2.00000
      4     -16.3183      2.00000
      5     -10.9667      2.00000
      6     -10.8488      2.00000
      7      -7.7291      2.00000
      8      -7.5971      2.00000
      9      -5.5417      2.00000
     10      -5.2852      2.00000
     11      -4.6921      2.00000
     12      -4.5273      2.00000
     13      -3.2440      2.00000
     14      -3.2031      2.00000
     15      -3.1186      2.00000
     16      -2.9866      2.00000
     17       0.6970      2.00000
     18       1.0510      2.00000
     19       1.1170      2.00000
     20       1.7071      2.00000
     21      10.9261      0.00000
     22      11.0320      0.00000
     23      11.7856      0.00000
     24      12.0979      0.00000
     25      12.9853      0.00000
     26      13.4603      0.00000
     27      14.0551      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1239      2.00000
      2     -17.5114      2.00000
      3     -16.7580      2.00000
      4     -14.9059      2.00000
      5     -11.7665      2.00000
      6      -9.7675      2.00000
      7      -9.1412      2.00000
      8      -6.8471      2.00000
      9      -6.7747      2.00000
     10      -5.8129      2.00000
     11      -5.6913      2.00000
     12      -3.9069      2.00000
     13      -3.8572      2.00000
     14      -3.0434      2.00000
     15      -3.0127      2.00000
     16      -1.9569      2.00000
     17       0.4921      2.00000
     18       1.1578      2.00000
     19       1.6090      2.00000
     20       2.5827      2.00000
     21      10.1085      0.00000
     22      11.2934      0.00000
     23      11.4879      0.00000
     24      12.0008      0.00000
     25      12.8978      0.00000
     26      13.0733      0.00000
     27      13.8109      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.5524      2.00000
      2     -19.5135      2.00000
      3     -14.3495      2.00000
      4     -14.3308      2.00000
      5     -11.6788      2.00000
      6     -11.6602      2.00000
      7      -8.4312      2.00000
      8      -8.2793      2.00000
      9      -6.2710      2.00000
     10      -6.0892      2.00000
     11      -5.0629      2.00000
     12      -5.0118      2.00000
     13      -3.8826      2.00000
     14      -3.3143      2.00000
     15      -2.0950      2.00000
     16      -1.8910      2.00000
     17       0.9522      2.00000
     18       1.2265      2.00000
     19       1.9284      2.00000
     20       2.2300      2.00000
     21      10.0828      0.00000
     22      11.2099      0.00000
     23      11.9481      0.00000
     24      12.1300      0.00000
     25      12.5851      0.00000
     26      12.8485      0.00000
     27      14.1882      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.1123      2.00000
      2     -19.0688      2.00000
      3     -15.8603      2.00000
      4     -15.8314      2.00000
      5     -10.7995      2.00000
      6     -10.6423      2.00000
      7      -7.5276      2.00000
      8      -7.4277      2.00000
      9      -6.8393      2.00000
     10      -6.7637      2.00000
     11      -4.6921      2.00000
     12      -4.4980      2.00000
     13      -3.6724      2.00000
     14      -3.1567      2.00000
     15      -2.1711      2.00000
     16      -2.1220      2.00000
     17       0.6757      2.00000
     18       0.8720      2.00000
     19       1.3203      2.00000
     20       1.8905      2.00000
     21      10.4405      0.00000
     22      11.0550      0.00000
     23      11.5288      0.00000
     24      12.3493      0.00000
     25      12.9399      0.00000
     26      13.3343      0.00000
     27      13.9415      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.8225      2.00000
      2     -17.8216      2.00000
      3     -17.7788      2.00000
      4     -17.7783      2.00000
      5      -9.3759      2.00000
      6      -9.3683      2.00000
      7      -9.1377      2.00000
      8      -9.1301      2.00000
      9      -4.4451      2.00000
     10      -4.4404      2.00000
     11      -4.3149      2.00000
     12      -4.3115      2.00000
     13      -3.3439      2.00000
     14      -3.3310      2.00000
     15      -3.2791      2.00000
     16      -3.2661      2.00000
     17       0.3749      2.00000
     18       0.3832      2.00000
     19       1.0957      2.00000
     20       1.1019      2.00000
     21      11.4781      0.00000
     22      11.4878      0.00000
     23      11.9875      0.00000
     24      11.9937      0.00000
     25      13.0140      0.00000
     26      13.0423      0.00000
     27      13.4920      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.611  12.768  -0.003   0.006  -0.002   0.008  -0.016   0.006
 12.768  16.961  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.956  -0.001   0.001   7.766   0.003  -0.002
  0.006   0.007  -0.001  -3.953  -0.000   0.003   7.760   0.001
 -0.002  -0.003   0.001  -0.000  -3.956  -0.002   0.001   7.768
  0.008   0.010   7.766   0.003  -0.002 -17.352  -0.007   0.003
 -0.016  -0.022   0.003   7.760   0.001  -0.007 -17.338  -0.004
  0.006   0.008  -0.002   0.001   7.768   0.003  -0.004 -17.355
 total augmentation occupancy for first ion, spin component:           1
  7.314  -3.233  -0.097   0.086  -0.007  -0.026   0.032  -0.007
 -3.233   1.524   0.099  -0.136   0.035   0.018  -0.025   0.006
 -0.097   0.099   1.529  -0.077   0.012   0.139   0.004  -0.003
  0.086  -0.136  -0.077   1.622  -0.057   0.004   0.130   0.002
 -0.007   0.035   0.012  -0.057   1.495  -0.003   0.002   0.139
 -0.026   0.018   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.025   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  150.0835: real time  150.6723
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.1160: real time    0.1164
    FORCOR:  cpu time    0.0980: real time    0.0984
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.93643

 E6    (eV) :    -1.0235
 E8    (eV) :    -0.9130
 % E8        : 47.15
    FORVDW:  cpu time    0.1425: real time    0.1440

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    89.68429    89.68429    89.68429
  Ewald     217.62014    43.29331 -1312.20032     0.05419    -0.00446    -0.22798
  Hartree   617.69426   518.82754  -384.43409     0.01278     0.01152    -0.13364
  E(xc)    -131.23983  -131.44610  -132.25183     0.00038    -0.00013     0.00064
  Local   -1358.62138 -1094.98976  1123.11109    -0.05659    -0.01228     0.34606
  n-local   -71.48033   -74.59294   -82.86083     0.00015    -0.00000    -0.00190
  augment     2.50318     2.90693     4.26870    -0.00027     0.00006     0.00009
  Kinetic   673.05972   685.69839   733.65559    -0.00899     0.00605     0.00445
  Fock      -37.05882   -37.22787   -37.47080    -0.00013     0.00013    -0.00005
  vdW        -1.94653    -1.97903    -1.82799     0.00001    -0.00002    -0.00041
  -------------------------------------------------------------------------------------
  Total       0.21470     0.17475    -0.32618     0.00152     0.00084    -0.01275
  in kB       4.33072     3.52500    -6.57952     0.03074     0.01698    -0.25709
  external pressure =        0.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       79.43
      direct lattice vectors                 reciprocal lattice vectors
     3.979444142  0.000077508 -0.000453298     0.251303382  0.000003924  0.105386589
    -0.000091725  4.279717533  0.000059380     0.000007659  0.233658794  0.107189818
    -1.955864472 -2.139525915  4.664006637     0.000024424 -0.000002974  0.214416806

  length of vectors
     3.979444169  4.279717534  5.491441968     0.272506372  0.257072148  0.214416807


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.666E+01 -.351E+02 0.120E+03   0.845E+01 0.376E+02 -.125E+03   -.170E+01 -.243E+01 0.484E+01
   -.669E+01 0.351E+02 -.120E+03   0.848E+01 -.376E+02 0.126E+03   -.170E+01 0.243E+01 -.484E+01
   -.674E+01 -.351E+02 -.120E+03   0.853E+01 0.376E+02 0.125E+03   -.170E+01 -.243E+01 -.484E+01
   -.666E+01 0.351E+02 0.121E+03   0.845E+01 -.376E+02 -.126E+03   -.170E+01 0.243E+01 0.485E+01
   -.101E+02 -.236E+02 0.631E+02   0.117E+02 0.260E+02 -.687E+02   -.161E+01 -.232E+01 0.536E+01
   -.102E+02 0.236E+02 -.632E+02   0.118E+02 -.260E+02 0.687E+02   -.162E+01 0.231E+01 -.536E+01
   -.102E+02 -.236E+02 -.632E+02   0.118E+02 0.260E+02 0.688E+02   -.161E+01 -.232E+01 -.535E+01
   -.101E+02 0.236E+02 0.631E+02   0.117E+02 -.260E+02 -.687E+02   -.160E+01 0.232E+01 0.536E+01
   0.125E+02 -.397E+02 0.132E+03   -.202E+02 0.508E+02 -.150E+03   0.719E+01 -.102E+02 0.162E+02
   0.125E+02 0.397E+02 -.132E+03   -.202E+02 -.508E+02 0.150E+03   0.719E+01 0.102E+02 -.163E+02
   0.125E+02 -.397E+02 -.132E+03   -.202E+02 0.508E+02 0.150E+03   0.719E+01 -.102E+02 -.162E+02
   0.125E+02 0.397E+02 0.132E+03   -.202E+02 -.508E+02 -.150E+03   0.719E+01 0.102E+02 0.163E+02
 -----------------------------------------------------------------------------------------------
   -.173E+02 0.118E-01 -.105E-01   -.213E-13 -.711E-14 0.000E+00   0.155E+02 -.119E-01 0.101E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34031      1.71294      4.18931         0.020613     -0.004977     -0.000677
      0.30667      0.32481      0.72542         0.022917      0.006329     -0.002210
      2.29627      1.71259      0.72494         0.023078     -0.005472     -0.000778
     -1.64944      0.32512      4.18870         0.021017      0.006444      0.002714
      0.63476      2.12949      3.22673        -0.038265     -0.011258     -0.026942
      0.60219     -0.09031      1.68849        -0.036900      0.008243      0.022803
      2.59117      2.12873      1.68772        -0.035641     -0.010323      0.025253
      2.62377     -0.08998      3.22473        -0.035603      0.008122     -0.019780
     -1.12104      1.66641      4.27586         0.013749      0.019906     -0.028594
      2.82469      0.37114      0.63893         0.015541     -0.018473      0.025974
      0.83496      1.66604      0.63805         0.015516      0.019900      0.029562
      0.86866      0.37156      4.27525         0.013977     -0.018442     -0.027325
 -----------------------------------------------------------------------------------
    total drift:                               -0.002437     -0.000323      0.000139


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.08687395 eV

  energy  without entropy=      -97.08687395  energy(sigma->0) =      -97.08687395
  enthalpy is  TOTEN    =       -97.08682438 eV   P V=        0.00004958

 d Force = 0.3367624E-03[ 0.234E-03, 0.439E-03]  d Energy = 0.6479848E-03-0.311E-03
 d Force =-0.3293474E-01[-0.330E-01,-0.328E-01]  d Ewald  = 0.8153050E+00-0.848E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1029


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000648  1 .order   -0.000638   -0.000789   -0.000487
  (g-gl).g = 0.654E-03      g.g   = 0.596E-03  gl.gl    = 0.833E-02
 g(Force)  = 0.335E-03   g(Stress)= 0.262E-03 ortho     = 0.995E-05
 gamma     =   0.07852
 trial     =   1.32098
 opt step  =   2.81714  (harmonic =   3.45095) maximal distance =0.00162432
 next E    =   -97.087115   (d E  =  -0.00094)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0106: real time    0.0126
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0172: real time    0.0172
    ORTHCH:  cpu time    0.0148: real time    0.0149
    CHARGE:  cpu time    0.0694: real time    0.0695
 writing wavefunctions
     LOOP+:  cpu time 1233.1205: real time 1238.0520


--------------------------------------- Iteration      7(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.0958
    SETDIJ:  cpu time    0.0047: real time    0.0048
    TRIAL :  cpu time   97.7810: real time   98.1658
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   97.9546: real time   98.3400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2565201E-02  (-0.1954516E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4431046 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.72043290
  Ewald energy   TEWEN  =     -1052.20701804
  -Hartree energ DENC   =      -751.64341225
  -exchange      EXHF   =        92.49022885
  -V(xc)+E(xc)   XCENC  =       120.80385246
  PAW double counting   =      3698.22102899    -3707.92310213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.65774504
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14787464 eV

  energy without entropy =      -95.14787464  energy(sigma->0) =      -95.14787464
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.0958
    SETDIJ:  cpu time    0.0054: real time    0.0054
    TRIAL :  cpu time   98.1665: real time   98.5462
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0691: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   98.3372: real time   98.7173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1446146E-02  (-0.9197162E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4430454 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.72043290
  Ewald energy   TEWEN  =     -1052.20701804
  -Hartree energ DENC   =      -751.27139659
  -exchange      EXHF   =        92.48096626
  -V(xc)+E(xc)   XCENC  =       120.79121707
  PAW double counting   =      3698.60121483    -3708.30080862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.01178821
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14932079 eV

  energy without entropy =      -95.14932079  energy(sigma->0) =      -95.14932079
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.1281: real time   98.5110
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.2991: real time   98.6824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6087989E-03  (-0.2447989E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4432843 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.72043290
  Ewald energy   TEWEN  =     -1052.20701804
  -Hartree energ DENC   =      -751.15552843
  -exchange      EXHF   =        92.47898537
  -V(xc)+E(xc)   XCENC  =       120.78806639
  PAW double counting   =      3698.32001052    -3708.01920345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.12353446
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14992959 eV

  energy without entropy =      -95.14992959  energy(sigma->0) =      -95.14992959
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.0044: real time   98.3861
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0693: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.1752: real time   98.5574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1437811E-03  (-0.5109488E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434440 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.72043290
  Ewald energy   TEWEN  =     -1052.20701804
  -Hartree energ DENC   =      -751.22871549
  -exchange      EXHF   =        92.48171397
  -V(xc)+E(xc)   XCENC  =       120.79132694
  PAW double counting   =      3697.86806439    -3707.56816476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.05557289
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15007337 eV

  energy without entropy =      -95.15007337  energy(sigma->0) =      -95.15007337
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.3466: real time   98.7288
    CORREC:  cpu time    0.0003: real time    0.0020
    CHARGE:  cpu time    0.0696: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.5178: real time   98.9022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2685175E-04  (-0.2365425E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434515 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.72043290
  Ewald energy   TEWEN  =     -1052.20701804
  -Hartree energ DENC   =      -751.29362449
  -exchange      EXHF   =        92.48357440
  -V(xc)+E(xc)   XCENC  =       120.79373030
  PAW double counting   =      3697.71604192    -3707.41674607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.99435076
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15010022 eV

  energy without entropy =      -95.15010022  energy(sigma->0) =      -95.15010022
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0053: real time    0.0054
    TRIAL :  cpu time   98.1678: real time   98.5532
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0693: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.3389: real time   98.7248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1666469E-04  (-0.1712823E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434024 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.72043290
  Ewald energy   TEWEN  =     -1052.20701804
  -Hartree energ DENC   =      -751.29883926
  -exchange      EXHF   =        92.48344696
  -V(xc)+E(xc)   XCENC  =       120.79366885
  PAW double counting   =      3697.83857335    -3707.53926371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.98897755
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15011688 eV

  energy without entropy =      -95.15011688  energy(sigma->0) =      -95.15011688
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   98.6291: real time   99.0143
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.8003: real time   99.1859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1254556E-04  (-0.8580389E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4433903 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.72043290
  Ewald energy   TEWEN  =     -1052.20701804
  -Hartree energ DENC   =      -751.28102410
  -exchange      EXHF   =        92.48273107
  -V(xc)+E(xc)   XCENC  =       120.79280094
  PAW double counting   =      3697.98190286    -3707.68237094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.00544374
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15012943 eV

  energy without entropy =      -95.15012943  energy(sigma->0) =      -95.15012943
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0051: real time    0.0052
    TRIAL :  cpu time   98.2277: real time   98.6082
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.3989: real time   98.7798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6345828E-05  (-0.3673547E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434079 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.72043290
  Ewald energy   TEWEN  =     -1052.20701804
  -Hartree energ DENC   =      -751.27668427
  -exchange      EXHF   =        92.48255555
  -V(xc)+E(xc)   XCENC  =       120.79256920
  PAW double counting   =      3698.00727715    -3707.70768851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.00943937
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15013578 eV

  energy without entropy =      -95.15013578  energy(sigma->0) =      -95.15013578
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0053: real time    0.0053
    TRIAL :  cpu time   98.5840: real time   98.9724
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0690: real time    0.0691
    --------------------------------------------
      LOOP:  cpu time   98.7546: real time   99.1434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2740883E-05  (-0.1504214E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434235 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.72043290
  Ewald energy   TEWEN  =     -1052.20701804
  -Hartree energ DENC   =      -751.28196646
  -exchange      EXHF   =        92.48272399
  -V(xc)+E(xc)   XCENC  =       120.79276456
  PAW double counting   =      3697.97297360    -3707.67344991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.00445878
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15013852 eV

  energy without entropy =      -95.15013852  energy(sigma->0) =      -95.15013852
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0958
    SETDIJ:  cpu time    0.0055: real time    0.0055
    TRIAL :  cpu time   98.1735: real time   98.5559
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0689: real time    0.0690
    --------------------------------------------
      LOOP:  cpu time   98.3440: real time   98.7268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1147600E-05  (-0.6991923E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434280 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.72043290
  Ewald energy   TEWEN  =     -1052.20701804
  -Hartree energ DENC   =      -751.28551478
  -exchange      EXHF   =        92.48284606
  -V(xc)+E(xc)   XCENC  =       120.79290724
  PAW double counting   =      3697.94776104    -3707.64829364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.00112007
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15013966 eV

  energy without entropy =      -95.15013966  energy(sigma->0) =      -95.15013966
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0055: real time    0.0056
    TRIAL :  cpu time   98.1243: real time   98.5052
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   98.2524: real time   98.6368
    CHARGE:  cpu time    0.0700: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time  196.5487: real time  197.3143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5475797E-06  (-0.3574465E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.72043290
  Ewald energy   TEWEN  =     -1052.20701804
  -Hartree energ DENC   =      -751.28509902
  -exchange      EXHF   =        92.48280808
  -V(xc)+E(xc)   XCENC  =       120.79289881
  PAW double counting   =      3697.94593087    -3707.64647604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.00151420
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15014021 eV

  energy without entropy =      -95.15014021  energy(sigma->0) =      -95.15014021
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9984


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -49.0362       2 -49.0363       3 -49.0366       4 -49.0361       5 -30.3862
       6 -30.3850       7 -30.3852       8 -30.3848       9 -60.8787      10 -60.8796
      11 -60.8789      12 -60.8794
 
 
 
 E-fermi :   3.3187     XC(G=0):  -8.3779     alpha+bet :-10.8176


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.9926      2.00000
      2     -16.2276      2.00000
      3     -15.5061      2.00000
      4     -15.3079      2.00000
      5     -11.8216      2.00000
      6     -10.0721      2.00000
      7      -9.3584      2.00000
      8      -7.7005      2.00000
      9      -7.2602      2.00000
     10      -6.3292      2.00000
     11      -5.6457      2.00000
     12      -5.0132      2.00000
     13      -4.3928      2.00000
     14      -3.6312      2.00000
     15      -2.3179      2.00000
     16      -1.5054      2.00000
     17       1.1600      2.00000
     18       2.0214      2.00000
     19       2.8097      2.00000
     20       3.0533      2.00000
     21      10.1897      0.00000
     22      10.9118      0.00000
     23      11.1301      0.00000
     24      12.1608      0.00000
     25      12.7914      0.00000
     26      12.7919      0.00000
     27      14.0027      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.5277      2.00000
      2     -17.0545      2.00000
      3     -15.9298      2.00000
      4     -15.3234      2.00000
      5     -11.2711      2.00000
      6     -10.6911      2.00000
      7      -9.6313      2.00000
      8      -7.2013      2.00000
      9      -6.7073      2.00000
     10      -5.1507      2.00000
     11      -4.9669      2.00000
     12      -4.4923      2.00000
     13      -4.2290      2.00000
     14      -3.8042      2.00000
     15      -3.0625      2.00000
     16      -2.2106      2.00000
     17       1.4478      2.00000
     18       1.4951      2.00000
     19       2.0951      2.00000
     20       2.5875      2.00000
     21      10.4040      0.00000
     22      11.7614      0.00000
     23      12.0565      0.00000
     24      12.2146      0.00000
     25      13.0278      0.00000
     26      13.1115      0.00000
     27      13.5938      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.1654      2.00000
      2     -19.1649      2.00000
      3     -15.3304      2.00000
      4     -15.3288      2.00000
      5     -11.9238      2.00000
      6     -11.9213      2.00000
      7      -6.8283      2.00000
      8      -6.8262      2.00000
      9      -6.0650      2.00000
     10      -6.0638      2.00000
     11      -4.9160      2.00000
     12      -4.9154      2.00000
     13      -3.2321      2.00000
     14      -3.2309      2.00000
     15      -2.9813      2.00000
     16      -2.9807      2.00000
     17       0.9642      2.00000
     18       0.9687      2.00000
     19       1.9459      2.00000
     20       1.9472      2.00000
     21      11.2193      0.00000
     22      11.2204      0.00000
     23      11.7186      0.00000
     24      11.7201      0.00000
     25      13.4177      0.00000
     26      13.4197      0.00000
     27      13.8308      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.6182      2.00000
      2     -17.8657      2.00000
      3     -15.0255      2.00000
      4     -14.3107      2.00000
      5     -11.7121      2.00000
      6     -11.3037      2.00000
      7      -7.9548      2.00000
      8      -7.7868      2.00000
      9      -7.6777      2.00000
     10      -6.6298      2.00000
     11      -5.6059      2.00000
     12      -4.0988      2.00000
     13      -3.9760      2.00000
     14      -3.1341      2.00000
     15      -3.0586      2.00000
     16      -1.4927      2.00000
     17       0.8538      2.00000
     18       1.9093      2.00000
     19       2.3595      2.00000
     20       2.6544      2.00000
     21       9.6146      0.00000
     22      11.0438      0.00000
     23      11.8540      0.00000
     24      12.1362      0.00000
     25      12.4697      0.00000
     26      12.9941      0.00000
     27      13.4748      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1471      2.00000
      2     -17.4782      2.00000
      3     -16.7424      2.00000
      4     -14.8991      2.00000
      5     -11.6987      2.00000
      6      -9.8145      2.00000
      7      -9.1838      2.00000
      8      -7.0730      2.00000
      9      -6.5769      2.00000
     10      -5.8527      2.00000
     11      -5.6135      2.00000
     12      -4.0225      2.00000
     13      -3.8563      2.00000
     14      -3.2244      2.00000
     15      -2.9573      2.00000
     16      -1.9997      2.00000
     17       0.8143      2.00000
     18       1.4377      2.00000
     19       1.5433      2.00000
     20       2.3612      2.00000
     21      10.0363      0.00000
     22      11.2664      0.00000
     23      11.8868      0.00000
     24      12.4957      0.00000
     25      12.7159      0.00000
     26      13.2622      0.00000
     27      13.7363      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.8278      2.00000
      2     -18.7972      2.00000
      3     -16.3485      2.00000
      4     -16.3143      2.00000
      5     -10.9639      2.00000
      6     -10.8437      2.00000
      7      -7.7324      2.00000
      8      -7.6016      2.00000
      9      -5.5347      2.00000
     10      -5.2724      2.00000
     11      -4.6958      2.00000
     12      -4.5262      2.00000
     13      -3.2420      2.00000
     14      -3.2005      2.00000
     15      -3.1199      2.00000
     16      -2.9920      2.00000
     17       0.6868      2.00000
     18       1.0456      2.00000
     19       1.1296      2.00000
     20       1.7243      2.00000
     21      10.9468      0.00000
     22      11.0298      0.00000
     23      11.7827      0.00000
     24      12.0911      0.00000
     25      13.0021      0.00000
     26      13.4634      0.00000
     27      14.0485      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1703      2.00000
      2     -17.4492      2.00000
      3     -16.7238      2.00000
      4     -14.8977      2.00000
      5     -11.6297      2.00000
      6      -9.8686      2.00000
      7      -9.2300      2.00000
      8      -7.1988      2.00000
      9      -6.4296      2.00000
     10      -5.9172      2.00000
     11      -5.5558      2.00000
     12      -4.1009      2.00000
     13      -3.8815      2.00000
     14      -3.3877      2.00000
     15      -2.9454      2.00000
     16      -2.0436      2.00000
     17       1.1626      2.00000
     18       1.5142      2.00000
     19       1.9119      2.00000
     20       1.9401      2.00000
     21       9.8202      0.00000
     22      11.6504      0.00000
     23      11.7966      0.00000
     24      12.7826      0.00000
     25      12.8052      0.00000
     26      13.3044      0.00000
     27      13.7389      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.5508      2.00000
      2     -19.5115      2.00000
      3     -14.3527      2.00000
      4     -14.3329      2.00000
      5     -11.6712      2.00000
      6     -11.6542      2.00000
      7      -8.4302      2.00000
      8      -8.2758      2.00000
      9      -6.2731      2.00000
     10      -6.0919      2.00000
     11      -5.0615      2.00000
     12      -5.0084      2.00000
     13      -3.8790      2.00000
     14      -3.3129      2.00000
     15      -2.0851      2.00000
     16      -1.8864      2.00000
     17       0.9501      2.00000
     18       1.2218      2.00000
     19       1.9278      2.00000
     20       2.2317      2.00000
     21      10.0922      0.00000
     22      11.2276      0.00000
     23      11.9491      0.00000
     24      12.1326      0.00000
     25      12.6159      0.00000
     26      12.8662      0.00000
     27      14.1705      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.1109      2.00000
      2     -19.0671      2.00000
      3     -15.8606      2.00000
      4     -15.8316      2.00000
      5     -10.7957      2.00000
      6     -10.6370      2.00000
      7      -7.5280      2.00000
      8      -7.4272      2.00000
      9      -6.8355      2.00000
     10      -6.7606      2.00000
     11      -4.6927      2.00000
     12      -4.4961      2.00000
     13      -3.6699      2.00000
     14      -3.1555      2.00000
     15      -2.1655      2.00000
     16      -2.1179      2.00000
     17       0.6755      2.00000
     18       0.8705      2.00000
     19       1.3208      2.00000
     20       1.8922      2.00000
     21      10.4496      0.00000
     22      11.0602      0.00000
     23      11.5297      0.00000
     24      12.3521      0.00000
     25      12.9501      0.00000
     26      13.3433      0.00000
     27      13.9363      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.8216      2.00000
      2     -17.8208      2.00000
      3     -17.7777      2.00000
      4     -17.7772      2.00000
      5      -9.3733      2.00000
      6      -9.3665      2.00000
      7      -9.1334      2.00000
      8      -9.1272      2.00000
      9      -4.4407      2.00000
     10      -4.4359      2.00000
     11      -4.3133      2.00000
     12      -4.3096      2.00000
     13      -3.3417      2.00000
     14      -3.3289      2.00000
     15      -3.2794      2.00000
     16      -3.2654      2.00000
     17       0.3754      2.00000
     18       0.3823      2.00000
     19       1.0973      2.00000
     20       1.1035      2.00000
     21      11.4864      0.00000
     22      11.4971      0.00000
     23      11.9898      0.00000
     24      11.9938      0.00000
     25      13.0075      0.00000
     26      13.0371      0.00000
     27      13.4880      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.9685      2.00000
      2     -16.2900      2.00000
      3     -15.5212      2.00000
      4     -15.3231      2.00000
      5     -11.8212      2.00000
      6     -10.0263      2.00000
      7      -9.4991      2.00000
      8      -7.8418      2.00000
      9      -6.8802      2.00000
     10      -6.2994      2.00000
     11      -5.4564      2.00000
     12      -5.2207      2.00000
     13      -4.0400      2.00000
     14      -3.6062      2.00000
     15      -2.3791      2.00000
     16      -1.5458      2.00000
     17       0.8988      2.00000
     18       2.0042      2.00000
     19       2.4548      2.00000
     20       3.2476      2.00000
     21      10.1724      0.00000
     22      10.6574      0.00000
     23      10.9477      0.00000
     24      11.2510      0.00000
     25      12.3296      0.00000
     26      12.7574      0.00000
     27      14.7710      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4942      2.00000
      2     -17.0804      2.00000
      3     -16.0087      2.00000
      4     -15.3351      2.00000
      5     -11.1987      2.00000
      6     -10.7467      2.00000
      7      -9.6079      2.00000
      8      -7.4981      2.00000
      9      -6.3173      2.00000
     10      -5.0421      2.00000
     11      -4.8861      2.00000
     12      -4.4008      2.00000
     13      -4.0713      2.00000
     14      -3.9424      2.00000
     15      -3.1207      2.00000
     16      -1.9699      2.00000
     17       0.9512      2.00000
     18       1.5101      2.00000
     19       1.6356      2.00000
     20       2.8925      2.00000
     21      10.1332      0.00000
     22      11.0010      0.00000
     23      11.9688      0.00000
     24      12.3080      0.00000
     25      12.7276      0.00000
     26      12.8161      0.00000
     27      14.0555      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.1861      2.00000
      2     -19.1426      2.00000
      3     -15.3575      2.00000
      4     -15.3044      2.00000
      5     -11.9582      2.00000
      6     -11.8893      2.00000
      7      -6.8318      2.00000
      8      -6.7883      2.00000
      9      -6.3070      2.00000
     10      -5.7874      2.00000
     11      -5.1236      2.00000
     12      -4.7677      2.00000
     13      -3.2392      2.00000
     14      -3.2192      2.00000
     15      -3.0265      2.00000
     16      -2.9376      2.00000
     17       0.6990      2.00000
     18       1.3659      2.00000
     19       1.5228      2.00000
     20       2.2852      2.00000
     21      10.6357      0.00000
     22      11.5861      0.00000
     23      11.6468      0.00000
     24      11.8571      0.00000
     25      13.3435      0.00000
     26      13.4612      0.00000
     27      13.6728      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.5273      2.00000
      2     -17.0535      2.00000
      3     -15.9309      2.00000
      4     -15.3239      2.00000
      5     -11.2745      2.00000
      6     -10.6936      2.00000
      7      -9.6309      2.00000
      8      -7.2088      2.00000
      9      -6.6963      2.00000
     10      -5.1386      2.00000
     11      -4.9735      2.00000
     12      -4.4849      2.00000
     13      -4.2345      2.00000
     14      -3.8052      2.00000
     15      -3.0603      2.00000
     16      -2.2083      2.00000
     17       1.4428      2.00000
     18       1.4986      2.00000
     19       2.1124      2.00000
     20       2.5721      2.00000
     21      10.4030      0.00000
     22      11.7415      0.00000
     23      12.0333      0.00000
     24      12.2168      0.00000
     25      13.0254      0.00000
     26      13.1028      0.00000
     27      13.5699      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5836      2.00000
      2     -17.9099      2.00000
      3     -15.0455      2.00000
      4     -14.3633      2.00000
      5     -11.6901      2.00000
      6     -11.3705      2.00000
      7      -7.9484      2.00000
      8      -7.6847      2.00000
      9      -7.5751      2.00000
     10      -6.7949      2.00000
     11      -5.0922      2.00000
     12      -4.1510      2.00000
     13      -3.9495      2.00000
     14      -3.2404      2.00000
     15      -3.0434      2.00000
     16      -1.4394      2.00000
     17       0.5722      2.00000
     18       1.8234      2.00000
     19       2.0082      2.00000
     20       2.9310      2.00000
     21       9.9146      0.00000
     22      10.7269      0.00000
     23      11.2758      0.00000
     24      11.6603      0.00000
     25      12.2203      0.00000
     26      13.0429      0.00000
     27      14.1131      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1227      2.00000
      2     -17.5084      2.00000
      3     -16.7594      2.00000
      4     -14.9030      2.00000
      5     -11.7683      2.00000
      6      -9.7599      2.00000
      7      -9.1415      2.00000
      8      -6.8467      2.00000
      9      -6.7748      2.00000
     10      -5.8103      2.00000
     11      -5.6891      2.00000
     12      -3.9044      2.00000
     13      -3.8587      2.00000
     14      -3.0377      2.00000
     15      -3.0114      2.00000
     16      -1.9456      2.00000
     17       0.4939      2.00000
     18       1.1570      2.00000
     19       1.6080      2.00000
     20       2.5859      2.00000
     21      10.1214      0.00000
     22      11.3041      0.00000
     23      11.4849      0.00000
     24      12.0054      0.00000
     25      12.9016      0.00000
     26      13.0815      0.00000
     27      13.8060      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8270      2.00000
      2     -18.7963      2.00000
      3     -16.3495      2.00000
      4     -16.3154      2.00000
      5     -10.9681      2.00000
      6     -10.8481      2.00000
      7      -7.7245      2.00000
      8      -7.5932      2.00000
      9      -5.5431      2.00000
     10      -5.2856      2.00000
     11      -4.6887      2.00000
     12      -4.5237      2.00000
     13      -3.2395      2.00000
     14      -3.1988      2.00000
     15      -3.1149      2.00000
     16      -2.9842      2.00000
     17       0.6959      2.00000
     18       1.0531      2.00000
     19       1.1184      2.00000
     20       1.7101      2.00000
     21      10.9342      0.00000
     22      11.0354      0.00000
     23      11.7874      0.00000
     24      12.0968      0.00000
     25      12.9829      0.00000
     26      13.4684      0.00000
     27      14.0500      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1464      2.00000
      2     -17.4791      2.00000
      3     -16.7410      2.00000
      4     -14.9006      2.00000
      5     -11.7023      2.00000
      6      -9.8123      2.00000
      7      -9.1917      2.00000
      8      -7.0673      2.00000
      9      -6.5806      2.00000
     10      -5.8396      2.00000
     11      -5.6135      2.00000
     12      -4.0154      2.00000
     13      -3.8671      2.00000
     14      -3.2191      2.00000
     15      -2.9576      2.00000
     16      -1.9959      2.00000
     17       0.8051      2.00000
     18       1.4437      2.00000
     19       1.5606      2.00000
     20       2.3415      2.00000
     21      10.0404      0.00000
     22      11.2548      0.00000
     23      11.8792      0.00000
     24      12.4860      0.00000
     25      12.6980      0.00000
     26      13.2904      0.00000
     27      13.7479      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.5565      2.00000
      2     -19.5056      2.00000
      3     -14.3481      2.00000
      4     -14.3380      2.00000
      5     -11.7327      2.00000
      6     -11.5924      2.00000
      7      -8.4423      2.00000
      8      -8.2488      2.00000
      9      -6.2565      2.00000
     10      -6.1345      2.00000
     11      -5.1161      2.00000
     12      -4.9271      2.00000
     13      -3.9189      2.00000
     14      -3.3130      2.00000
     15      -2.1297      2.00000
     16      -1.8259      2.00000
     17       1.1242      2.00000
     18       1.1462      2.00000
     19       1.7195      2.00000
     20       2.3739      2.00000
     21      10.0161      0.00000
     22      11.3541      0.00000
     23      11.7560      0.00000
     24      12.2182      0.00000
     25      12.3544      0.00000
     26      13.1603      0.00000
     27      13.9138      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.1110      2.00000
      2     -19.0670      2.00000
      3     -15.8604      2.00000
      4     -15.8318      2.00000
      5     -10.7986      2.00000
      6     -10.6340      2.00000
      7      -7.5227      2.00000
      8      -7.4321      2.00000
      9      -6.8348      2.00000
     10      -6.7619      2.00000
     11      -4.6957      2.00000
     12      -4.4908      2.00000
     13      -3.6764      2.00000
     14      -3.1514      2.00000
     15      -2.1636      2.00000
     16      -2.1196      2.00000
     17       0.6690      2.00000
     18       0.8788      2.00000
     19       1.3293      2.00000
     20       1.8817      2.00000
     21      10.4480      0.00000
     22      11.0652      0.00000
     23      11.5232      0.00000
     24      12.3549      0.00000
     25      12.9429      0.00000
     26      13.3494      0.00000
     27      13.9789      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.8168      2.00000
      2     -17.8163      2.00000
      3     -17.7825      2.00000
      4     -17.7820      2.00000
      5      -9.2761      2.00000
      6      -9.2757      2.00000
      7      -9.2298      2.00000
      8      -9.2290      2.00000
      9      -4.4367      2.00000
     10      -4.4364      2.00000
     11      -4.3101      2.00000
     12      -4.3098      2.00000
     13      -3.3166      2.00000
     14      -3.3159      2.00000
     15      -3.2893      2.00000
     16      -3.2882      2.00000
     17       0.6124      2.00000
     18       0.6140      2.00000
     19       0.8402      2.00000
     20       0.8406      2.00000
     21      11.5926      0.00000
     22      11.5940      0.00000
     23      11.9898      0.00000
     24      11.9914      0.00000
     25      13.2040      0.00000
     26      13.2067      0.00000
     27      13.3439      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.1111      2.00000
      2     -19.0669      2.00000
      3     -15.8604      2.00000
      4     -15.8318      2.00000
      5     -10.7984      2.00000
      6     -10.6341      2.00000
      7      -7.5227      2.00000
      8      -7.4325      2.00000
      9      -6.8350      2.00000
     10      -6.7616      2.00000
     11      -4.6951      2.00000
     12      -4.4911      2.00000
     13      -3.6765      2.00000
     14      -3.1514      2.00000
     15      -2.1631      2.00000
     16      -2.1205      2.00000
     17       0.6692      2.00000
     18       0.8785      2.00000
     19       1.3286      2.00000
     20       1.8829      2.00000
     21      10.4474      0.00000
     22      11.0653      0.00000
     23      11.5237      0.00000
     24      12.3538      0.00000
     25      12.9419      0.00000
     26      13.3508      0.00000
     27      13.9340      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.6182      2.00000
      2     -17.8657      2.00000
      3     -15.0255      2.00000
      4     -14.3107      2.00000
      5     -11.7121      2.00000
      6     -11.3038      2.00000
      7      -7.9540      2.00000
      8      -7.7872      2.00000
      9      -7.6781      2.00000
     10      -6.6300      2.00000
     11      -5.6059      2.00000
     12      -4.0988      2.00000
     13      -3.9761      2.00000
     14      -3.1336      2.00000
     15      -3.0588      2.00000
     16      -1.4928      2.00000
     17       0.8539      2.00000
     18       1.9095      2.00000
     19       2.3595      2.00000
     20       2.6542      2.00000
     21       9.6147      0.00000
     22      11.0446      0.00000
     23      11.8530      0.00000
     24      12.1354      0.00000
     25      12.4693      0.00000
     26      12.9951      0.00000
     27      13.4747      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1471      2.00000
      2     -17.4782      2.00000
      3     -16.7425      2.00000
      4     -14.8992      2.00000
      5     -11.6984      2.00000
      6      -9.8146      2.00000
      7      -9.1844      2.00000
      8      -7.0732      2.00000
      9      -6.5771      2.00000
     10      -5.8524      2.00000
     11      -5.6130      2.00000
     12      -4.0216      2.00000
     13      -3.8558      2.00000
     14      -3.2252      2.00000
     15      -2.9569      2.00000
     16      -2.0004      2.00000
     17       0.8135      2.00000
     18       1.4388      2.00000
     19       1.5425      2.00000
     20       2.3615      2.00000
     21      10.0360      0.00000
     22      11.2662      0.00000
     23      11.8866      0.00000
     24      12.4952      0.00000
     25      12.7169      0.00000
     26      13.2618      0.00000
     27      13.7500      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8278      2.00000
      2     -18.7972      2.00000
      3     -16.3483      2.00000
      4     -16.3145      2.00000
      5     -10.9632      2.00000
      6     -10.8444      2.00000
      7      -7.7331      2.00000
      8      -7.6009      2.00000
      9      -5.5347      2.00000
     10      -5.2723      2.00000
     11      -4.6957      2.00000
     12      -4.5265      2.00000
     13      -3.2421      2.00000
     14      -3.2012      2.00000
     15      -3.1199      2.00000
     16      -2.9911      2.00000
     17       0.6861      2.00000
     18       1.0464      2.00000
     19       1.1289      2.00000
     20       1.7249      2.00000
     21      10.9469      0.00000
     22      11.0300      0.00000
     23      11.7826      0.00000
     24      12.0907      0.00000
     25      13.0009      0.00000
     26      13.4638      0.00000
     27      14.0502      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1703      2.00000
      2     -17.4492      2.00000
      3     -16.7238      2.00000
      4     -14.8977      2.00000
      5     -11.6301      2.00000
      6      -9.8686      2.00000
      7      -9.2293      2.00000
      8      -7.1986      2.00000
      9      -6.4292      2.00000
     10      -5.9170      2.00000
     11      -5.5571      2.00000
     12      -4.1025      2.00000
     13      -3.8816      2.00000
     14      -3.3868      2.00000
     15      -2.9449      2.00000
     16      -2.0431      2.00000
     17       1.1634      2.00000
     18       1.5135      2.00000
     19       1.9125      2.00000
     20       1.9396      2.00000
     21       9.8206      0.00000
     22      11.6513      0.00000
     23      11.7969      0.00000
     24      12.7815      0.00000
     25      12.8032      0.00000
     26      13.3044      0.00000
     27      13.7289      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.9438      2.00000
      2     -16.3526      2.00000
      3     -15.5362      2.00000
      4     -15.3381      2.00000
      5     -11.8211      2.00000
      6      -9.9802      2.00000
      7      -9.6210      2.00000
      8      -7.9012      2.00000
      9      -6.5811      2.00000
     10      -6.2686      2.00000
     11      -5.3720      2.00000
     12      -5.2428      2.00000
     13      -3.7700      2.00000
     14      -3.5781      2.00000
     15      -2.4724      2.00000
     16      -1.5894      2.00000
     17       0.6747      2.00000
     18       2.0874      2.00000
     19       2.2432      2.00000
     20       3.1744      2.00000
     21       9.9702      0.00000
     22      10.3564      0.00000
     23      10.7553      0.00000
     24      11.1654      0.00000
     25      11.8123      0.00000
     26      12.6892      0.00000
     27      15.1186      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.4937      2.00000
      2     -17.0794      2.00000
      3     -16.0098      2.00000
      4     -15.3356      2.00000
      5     -11.2021      2.00000
      6     -10.7491      2.00000
      7      -9.6074      2.00000
      8      -7.5003      2.00000
      9      -6.3118      2.00000
     10      -5.0349      2.00000
     11      -4.8852      2.00000
     12      -4.3918      2.00000
     13      -4.0804      2.00000
     14      -3.9451      2.00000
     15      -3.1178      2.00000
     16      -1.9676      2.00000
     17       0.9461      2.00000
     18       1.5263      2.00000
     19       1.6390      2.00000
     20       2.8774      2.00000
     21      10.1253      0.00000
     22      10.9952      0.00000
     23      11.9603      0.00000
     24      12.2971      0.00000
     25      12.7204      0.00000
     26      12.8175      0.00000
     27      14.0238      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.1643      2.00000
      2     -19.1636      2.00000
      3     -15.3323      2.00000
      4     -15.3306      2.00000
      5     -11.9278      2.00000
      6     -11.9255      2.00000
      7      -6.8158      2.00000
      8      -6.8131      2.00000
      9      -6.0812      2.00000
     10      -6.0797      2.00000
     11      -4.9076      2.00000
     12      -4.9070      2.00000
     13      -3.2211      2.00000
     14      -3.2197      2.00000
     15      -2.9840      2.00000
     16      -2.9831      2.00000
     17       0.9802      2.00000
     18       0.9853      2.00000
     19       1.9273      2.00000
     20       1.9287      2.00000
     21      11.1941      0.00000
     22      11.1967      0.00000
     23      11.7149      0.00000
     24      11.7165      0.00000
     25      13.4079      0.00000
     26      13.4097      0.00000
     27      13.8194      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.5836      2.00000
      2     -17.9099      2.00000
      3     -15.0455      2.00000
      4     -14.3633      2.00000
      5     -11.6902      2.00000
      6     -11.3706      2.00000
      7      -7.9480      2.00000
      8      -7.6844      2.00000
      9      -7.5757      2.00000
     10      -6.7951      2.00000
     11      -5.0922      2.00000
     12      -4.1512      2.00000
     13      -3.9493      2.00000
     14      -3.2399      2.00000
     15      -3.0434      2.00000
     16      -1.4395      2.00000
     17       0.5723      2.00000
     18       1.8237      2.00000
     19       2.0080      2.00000
     20       2.9309      2.00000
     21       9.9146      0.00000
     22      10.7276      0.00000
     23      11.2758      0.00000
     24      11.6592      0.00000
     25      12.2198      0.00000
     26      13.0432      0.00000
     27      14.1134      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1464      2.00000
      2     -17.4791      2.00000
      3     -16.7410      2.00000
      4     -14.9005      2.00000
      5     -11.7028      2.00000
      6      -9.8124      2.00000
      7      -9.1907      2.00000
      8      -7.0672      2.00000
      9      -6.5804      2.00000
     10      -5.8390      2.00000
     11      -5.6150      2.00000
     12      -4.0167      2.00000
     13      -3.8669      2.00000
     14      -3.2195      2.00000
     15      -2.9565      2.00000
     16      -1.9952      2.00000
     17       0.8060      2.00000
     18       1.4431      2.00000
     19       1.5611      2.00000
     20       2.3407      2.00000
     21      10.0408      0.00000
     22      11.2556      0.00000
     23      11.8786      0.00000
     24      12.4853      0.00000
     25      12.6972      0.00000
     26      13.2908      0.00000
     27      13.7486      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.8270      2.00000
      2     -18.7963      2.00000
      3     -16.3494      2.00000
      4     -16.3155      2.00000
      5     -10.9674      2.00000
      6     -10.8488      2.00000
      7      -7.7252      2.00000
      8      -7.5923      2.00000
      9      -5.5429      2.00000
     10      -5.2857      2.00000
     11      -4.6884      2.00000
     12      -4.5240      2.00000
     13      -3.2403      2.00000
     14      -3.1993      2.00000
     15      -3.1144      2.00000
     16      -2.9834      2.00000
     17       0.6956      2.00000
     18       1.0522      2.00000
     19       1.1185      2.00000
     20       1.7112      2.00000
     21      10.9343      0.00000
     22      11.0359      0.00000
     23      11.7869      0.00000
     24      12.0964      0.00000
     25      12.9826      0.00000
     26      13.4678      0.00000
     27      14.0525      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1227      2.00000
      2     -17.5084      2.00000
      3     -16.7594      2.00000
      4     -14.9031      2.00000
      5     -11.7679      2.00000
      6      -9.7599      2.00000
      7      -9.1423      2.00000
      8      -6.8468      2.00000
      9      -6.7750      2.00000
     10      -5.8105      2.00000
     11      -5.6881      2.00000
     12      -3.9036      2.00000
     13      -3.8585      2.00000
     14      -3.0379      2.00000
     15      -3.0113      2.00000
     16      -1.9465      2.00000
     17       0.4928      2.00000
     18       1.1573      2.00000
     19       1.6081      2.00000
     20       2.5866      2.00000
     21      10.1204      0.00000
     22      11.3051      0.00000
     23      11.4851      0.00000
     24      12.0053      0.00000
     25      12.9026      0.00000
     26      13.0818      0.00000
     27      13.8049      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.5506      2.00000
      2     -19.5117      2.00000
      3     -14.3522      2.00000
      4     -14.3334      2.00000
      5     -11.6723      2.00000
      6     -11.6534      2.00000
      7      -8.4292      2.00000
      8      -8.2767      2.00000
      9      -6.2728      2.00000
     10      -6.0916      2.00000
     11      -5.0618      2.00000
     12      -5.0087      2.00000
     13      -3.8797      2.00000
     14      -3.3117      2.00000
     15      -2.0866      2.00000
     16      -1.8849      2.00000
     17       0.9489      2.00000
     18       1.2229      2.00000
     19       1.9286      2.00000
     20       2.2308      2.00000
     21      10.0922      0.00000
     22      11.2283      0.00000
     23      11.9510      0.00000
     24      12.1315      0.00000
     25      12.6144      0.00000
     26      12.8666      0.00000
     27      14.1719      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.1108      2.00000
      2     -19.0671      2.00000
      3     -15.8606      2.00000
      4     -15.8316      2.00000
      5     -10.7956      2.00000
      6     -10.6373      2.00000
      7      -7.5276      2.00000
      8      -7.4270      2.00000
      9      -6.8358      2.00000
     10      -6.7607      2.00000
     11      -4.6922      2.00000
     12      -4.4971      2.00000
     13      -3.6700      2.00000
     14      -3.1543      2.00000
     15      -2.1661      2.00000
     16      -2.1176      2.00000
     17       0.6741      2.00000
     18       0.8717      2.00000
     19       1.3204      2.00000
     20       1.8928      2.00000
     21      10.4491      0.00000
     22      11.0606      0.00000
     23      11.5298      0.00000
     24      12.3516      0.00000
     25      12.9488      0.00000
     26      13.3450      0.00000
     27      13.9439      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.8217      2.00000
      2     -17.8207      2.00000
      3     -17.7777      2.00000
      4     -17.7772      2.00000
      5      -9.3736      2.00000
      6      -9.3660      2.00000
      7      -9.1341      2.00000
      8      -9.1266      2.00000
      9      -4.4415      2.00000
     10      -4.4367      2.00000
     11      -4.3121      2.00000
     12      -4.3088      2.00000
     13      -3.3420      2.00000
     14      -3.3290      2.00000
     15      -3.2788      2.00000
     16      -3.2659      2.00000
     17       0.3735      2.00000
     18       0.3817      2.00000
     19       1.0986      2.00000
     20       1.1048      2.00000
     21      11.4871      0.00000
     22      11.4966      0.00000
     23      11.9888      0.00000
     24      11.9945      0.00000
     25      13.0084      0.00000
     26      13.0366      0.00000
     27      13.4981      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.611  12.768  -0.003   0.006  -0.002   0.008  -0.016   0.006
 12.768  16.960  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.955  -0.001   0.001   7.766   0.003  -0.002
  0.006   0.007  -0.001  -3.952  -0.000   0.003   7.759   0.001
 -0.002  -0.003   0.001  -0.000  -3.956  -0.002   0.001   7.767
  0.008   0.010   7.766   0.003  -0.002 -17.351  -0.007   0.003
 -0.016  -0.022   0.003   7.759   0.001  -0.007 -17.337  -0.004
  0.006   0.008  -0.002   0.001   7.767   0.003  -0.004 -17.354
 total augmentation occupancy for first ion, spin component:           1
  7.316  -3.234  -0.095   0.087  -0.004  -0.026   0.032  -0.007
 -3.234   1.525   0.098  -0.136   0.034   0.018  -0.025   0.006
 -0.095   0.098   1.529  -0.077   0.012   0.140   0.004  -0.003
  0.087  -0.136  -0.077   1.624  -0.056   0.004   0.130   0.002
 -0.004   0.034   0.012  -0.056   1.493  -0.003   0.002   0.139
 -0.026   0.018   0.140   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.025   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0035
    FORHF :  cpu time  150.0169: real time  150.6122
    FORNL :  cpu time    0.0434: real time    0.0435
    STRESS:  cpu time    0.1168: real time    0.1171
    FORCOR:  cpu time    0.0980: real time    0.0983
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.93712

 E6    (eV) :    -1.0238
 E8    (eV) :    -0.9133
 % E8        : 47.15
    FORVDW:  cpu time    0.1404: real time    0.1411

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    89.72043    89.72043    89.72043
  Ewald     215.49601    43.18143 -1310.88679     0.05204    -0.00098    -0.26467
  Hartree   616.66632   518.22492  -383.60771     0.01250     0.01276    -0.15405
  E(xc)    -131.25156  -131.44790  -132.25301     0.00036    -0.00012     0.00054
  Local   -1355.67266 -1094.18876  1120.99357    -0.05469    -0.01644     0.40068
  n-local   -71.46817   -74.58244   -82.90405     0.00023     0.00000    -0.00231
  augment     2.50280     2.90271     4.26986    -0.00026     0.00005     0.00017
  Kinetic   673.16253   685.57418   733.79127    -0.00923     0.00538     0.00956
  Fock      -37.05495   -37.23101   -37.47580    -0.00013     0.00011     0.00002
  vdW        -1.94704    -1.97965    -1.82950     0.00001    -0.00002    -0.00041
  -------------------------------------------------------------------------------------
  Total       0.15371     0.17390    -0.18173     0.00082     0.00074    -0.01045
  in kB       3.10168     3.50924    -3.66721     0.01647     0.01502    -0.21097
  external pressure =        0.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       79.40
      direct lattice vectors                 reciprocal lattice vectors
     3.980318072  0.000089787 -0.000534742     0.251250372  0.000002999  0.105464854
    -0.000078547  4.280020811  0.000065407     0.000009140  0.233642085  0.107263837
    -1.956396419 -2.139676952  4.660810956     0.000028826 -0.000003278  0.214565532

  length of vectors
     3.980318109  4.280020812  5.488976514     0.272487770  0.257087834  0.214565534


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.648E+01 -.349E+02 0.120E+03   0.824E+01 0.374E+02 -.125E+03   -.171E+01 -.243E+01 0.483E+01
   -.651E+01 0.349E+02 -.120E+03   0.828E+01 -.374E+02 0.125E+03   -.172E+01 0.243E+01 -.483E+01
   -.656E+01 -.349E+02 -.120E+03   0.833E+01 0.374E+02 0.125E+03   -.172E+01 -.243E+01 -.483E+01
   -.647E+01 0.349E+02 0.120E+03   0.824E+01 -.374E+02 -.125E+03   -.172E+01 0.243E+01 0.484E+01
   -.100E+02 -.236E+02 0.631E+02   0.117E+02 0.260E+02 -.687E+02   -.160E+01 -.233E+01 0.536E+01
   -.101E+02 0.236E+02 -.631E+02   0.118E+02 -.260E+02 0.687E+02   -.161E+01 0.232E+01 -.536E+01
   -.101E+02 -.236E+02 -.631E+02   0.118E+02 0.260E+02 0.688E+02   -.160E+01 -.232E+01 -.536E+01
   -.100E+02 0.236E+02 0.631E+02   0.116E+02 -.260E+02 -.687E+02   -.159E+01 0.232E+01 0.537E+01
   0.123E+02 -.396E+02 0.132E+03   -.200E+02 0.507E+02 -.150E+03   0.716E+01 -.102E+02 0.163E+02
   0.123E+02 0.396E+02 -.132E+03   -.200E+02 -.507E+02 0.150E+03   0.716E+01 0.102E+02 -.163E+02
   0.123E+02 -.396E+02 -.132E+03   -.200E+02 0.507E+02 0.150E+03   0.716E+01 -.102E+02 -.163E+02
   0.123E+02 0.396E+02 0.132E+03   -.200E+02 -.507E+02 -.150E+03   0.716E+01 0.102E+02 0.163E+02
 -----------------------------------------------------------------------------------------------
   -.171E+02 0.953E-02 -.709E-02   -.355E-14 0.142E-13 0.568E-13   0.154E+02 -.972E-02 0.697E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34113      1.71301      4.18695        -0.023660     -0.013024     -0.024375
      0.30757      0.32493      0.72429        -0.021101      0.013878      0.022715
      2.29763      1.71265      0.72381        -0.021436     -0.013219      0.023272
     -1.64905      0.32522      4.18645        -0.023387      0.014207     -0.021612
      0.63410      2.12941      3.22423        -0.029538     -0.010673     -0.035326
      0.60155     -0.09013      1.68749        -0.027444      0.007870      0.031384
      2.59099      2.12868      1.68673        -0.026094     -0.009812      0.033928
      2.62357     -0.08979      3.22232        -0.026872      0.007698     -0.028833
     -1.12151      1.66696      4.27266         0.049135      0.005812     -0.042568
      2.82519      0.37076      0.63865         0.050668     -0.004060      0.039389
      0.83503      1.66660      0.63787         0.050677      0.005443      0.043127
      0.86864      0.37118      4.27203         0.049050     -0.004121     -0.041100
 -----------------------------------------------------------------------------------
    total drift:                               -0.002533     -0.000317      0.000137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.08726117 eV

  energy  without entropy=      -97.08726117  energy(sigma->0) =      -97.08726117
  enthalpy is  TOTEN    =       -97.08721161 eV   P V=        0.00004956

 d Force = 0.1395864E-03[ 0.137E-04, 0.266E-03]  d Energy = 0.3872351E-03-0.248E-03
 d Force =-0.3751123E-01[-0.376E-01,-0.374E-01]  d Ewald  = 0.9224860E+00-0.960E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1045: real time    0.1047


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0110
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0172: real time    0.0172
    ORTHCH:  cpu time    0.0148: real time    0.0148
    CHARGE:  cpu time    0.0693: real time    0.0695
 writing wavefunctions
     LOOP+:  cpu time 1331.2815: real time 1336.4858


--------------------------------------- Iteration      8(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.0965
    SETDIJ:  cpu time    0.0039: real time    0.0040
    TRIAL :  cpu time   97.9091: real time   98.3789
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.0830: real time   98.5534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1074095E-01  (-0.7784814E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4427654 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.79291013
  Ewald energy   TEWEN  =     -1054.04906387
  -Hartree energ DENC   =      -750.39625793
  -exchange      EXHF   =        92.50610062
  -V(xc)+E(xc)   XCENC  =       120.82392949
  PAW double counting   =      3700.85779708    -3710.56154360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.16113026
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13939872 eV

  energy without entropy =      -95.13939872  energy(sigma->0) =      -95.13939872
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   97.8364: real time   98.3917
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.0074: real time   98.5631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5765908E-02  (-0.3677458E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4426588 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.79291013
  Ewald energy   TEWEN  =     -1054.04906387
  -Hartree energ DENC   =      -749.65609449
  -exchange      EXHF   =        92.48765868
  -V(xc)+E(xc)   XCENC  =       120.79878227
  PAW double counting   =      3700.96924796    -3710.66810879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.86835615
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14516463 eV

  energy without entropy =      -95.14516463  energy(sigma->0) =      -95.14516463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0969
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   97.7214: real time   98.2323
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   97.8916: real time   98.4038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2432819E-02  (-0.9735246E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4431402 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.79291013
  Ewald energy   TEWEN  =     -1054.04906387
  -Hartree energ DENC   =      -749.42488651
  -exchange      EXHF   =        92.48370460
  -V(xc)+E(xc)   XCENC  =       120.79251167
  PAW double counting   =      3700.05746872    -3709.75556460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.09253720
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14759744 eV

  energy without entropy =      -95.14759744  energy(sigma->0) =      -95.14759744
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   97.8839: real time   98.2821
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.0554: real time   98.4540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5689552E-03  (-0.1996300E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434585 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.79291013
  Ewald energy   TEWEN  =     -1054.04906387
  -Hartree energ DENC   =      -749.57118957
  -exchange      EXHF   =        92.48915655
  -V(xc)+E(xc)   XCENC  =       120.79904210
  PAW double counting   =      3699.09995270    -3708.79987335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.95696071
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14816640 eV

  energy without entropy =      -95.14816640  energy(sigma->0) =      -95.14816640
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   97.6174: real time   98.3114
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   97.7885: real time   98.4829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1027700E-03  (-0.9162716E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.79291013
  Ewald energy   TEWEN  =     -1054.04906387
  -Hartree energ DENC   =      -749.70080967
  -exchange      EXHF   =        92.49286307
  -V(xc)+E(xc)   XCENC  =       120.80384175
  PAW double counting   =      3698.81949954    -3708.52062296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.83474679
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14826917 eV

  energy without entropy =      -95.14826917  energy(sigma->0) =      -95.14826917
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   97.9789: real time   98.3495
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0717: real time    0.0718
    --------------------------------------------
      LOOP:  cpu time   98.1523: real time   98.5234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6398423E-04  (-0.6688926E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4433721 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.79291013
  Ewald energy   TEWEN  =     -1054.04906387
  -Hartree energ DENC   =      -749.71116860
  -exchange      EXHF   =        92.49259250
  -V(xc)+E(xc)   XCENC  =       120.80370701
  PAW double counting   =      3699.07748610    -3708.77857415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.82408189
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14833315 eV

  energy without entropy =      -95.14833315  energy(sigma->0) =      -95.14833315
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0962
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   97.8958: real time   98.4597
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.0669: real time   98.6313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4891162E-04  (-0.3359333E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4433481 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.79291013
  Ewald energy   TEWEN  =     -1054.04906387
  -Hartree energ DENC   =      -749.67556956
  -exchange      EXHF   =        92.49115033
  -V(xc)+E(xc)   XCENC  =       120.80196352
  PAW double counting   =      3699.35922089    -3709.05986074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.85699238
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14838207 eV

  energy without entropy =      -95.14838207  energy(sigma->0) =      -95.14838207
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.0964
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.0112: real time   98.5486
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0700: real time    0.0702
    --------------------------------------------
      LOOP:  cpu time   98.1827: real time   98.7206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2479347E-04  (-0.1427820E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4433833 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.79291013
  Ewald energy   TEWEN  =     -1054.04906387
  -Hartree energ DENC   =      -749.66697285
  -exchange      EXHF   =        92.49079832
  -V(xc)+E(xc)   XCENC  =       120.80150123
  PAW double counting   =      3699.40091979    -3709.10144699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.86491223
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14840686 eV

  energy without entropy =      -95.14840686  energy(sigma->0) =      -95.14840686
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   97.7653: real time   98.3032
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   97.9365: real time   98.4749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1059854E-04  (-0.5744235E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434141 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.79291013
  Ewald energy   TEWEN  =     -1054.04906387
  -Hartree energ DENC   =      -749.67753712
  -exchange      EXHF   =        92.49113606
  -V(xc)+E(xc)   XCENC  =       120.80189379
  PAW double counting   =      3699.32667130    -3709.02732896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.85495841
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14841746 eV

  energy without entropy =      -95.14841746  energy(sigma->0) =      -95.14841746
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   97.8076: real time   98.3587
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   97.9789: real time   98.5303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4365291E-05  (-0.2627693E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434225 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.79291013
  Ewald energy   TEWEN  =     -1054.04906387
  -Hartree energ DENC   =      -749.68456361
  -exchange      EXHF   =        92.49137881
  -V(xc)+E(xc)   XCENC  =       120.80217805
  PAW double counting   =      3699.27403129    -3708.97480039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.84835185
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14842182 eV

  energy without entropy =      -95.14842182  energy(sigma->0) =      -95.14842182
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   97.9917: real time   98.3649
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.1629: real time   98.5366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2063860E-05  (-0.1327984E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434195 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.79291013
  Ewald energy   TEWEN  =     -1054.04906387
  -Hartree energ DENC   =      -749.68367313
  -exchange      EXHF   =        92.49137408
  -V(xc)+E(xc)   XCENC  =       120.80215924
  PAW double counting   =      3699.26954069    -3708.97033345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.84919720
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14842389 eV

  energy without entropy =      -95.14842389  energy(sigma->0) =      -95.14842389
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   97.5382: real time   98.2515
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0687: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   97.7085: real time   98.4232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1062167E-05  (-0.6745008E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434189 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.79291013
  Ewald energy   TEWEN  =     -1054.04906387
  -Hartree energ DENC   =      -749.68051641
  -exchange      EXHF   =        92.49129866
  -V(xc)+E(xc)   XCENC  =       120.80205430
  PAW double counting   =      3699.28223536    -3708.98301153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.85219122
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14842495 eV

  energy without entropy =      -95.14842495  energy(sigma->0) =      -95.14842495
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0963
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   97.9212: real time   98.2774
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   97.8767: real time   98.4284
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time  195.9688: real time  196.8774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5577954E-06  (-0.3575257E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434218 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.79291013
  Ewald energy   TEWEN  =     -1054.04906387
  -Hartree energ DENC   =      -749.67939032
  -exchange      EXHF   =        92.49129854
  -V(xc)+E(xc)   XCENC  =       120.80202465
  PAW double counting   =      3699.28635467    -3708.98712549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.85327456
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14842551 eV

  energy without entropy =      -95.14842551  energy(sigma->0) =      -95.14842551
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9841


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -49.0282       2 -49.0282       3 -49.0285       4 -49.0280       5 -30.3804
       6 -30.3790       7 -30.3795       8 -30.3791       9 -60.8758      10 -60.8764
      11 -60.8758      12 -60.8763
 
 
 
 E-fermi :   3.3253     XC(G=0):  -8.3812     alpha+bet :-10.8263


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.9905      2.00000
      2     -16.2067      2.00000
      3     -15.5125      2.00000
      4     -15.3195      2.00000
      5     -11.8001      2.00000
      6     -10.0693      2.00000
      7      -9.3838      2.00000
      8      -7.6998      2.00000
      9      -7.2587      2.00000
     10      -6.3056      2.00000
     11      -5.6437      2.00000
     12      -5.0094      2.00000
     13      -4.3812      2.00000
     14      -3.6401      2.00000
     15      -2.3361      2.00000
     16      -1.4633      2.00000
     17       1.1710      2.00000
     18       2.0177      2.00000
     19       2.8156      2.00000
     20       3.0502      2.00000
     21      10.2067      0.00000
     22      10.9295      0.00000
     23      11.1639      0.00000
     24      12.2218      0.00000
     25      12.7313      0.00000
     26      12.8265      0.00000
     27      14.0231      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.5260      2.00000
      2     -17.0576      2.00000
      3     -15.9106      2.00000
      4     -15.3264      2.00000
      5     -11.2671      2.00000
      6     -10.7092      2.00000
      7      -9.6166      2.00000
      8      -7.2023      2.00000
      9      -6.7066      2.00000
     10      -5.1486      2.00000
     11      -4.9602      2.00000
     12      -4.4790      2.00000
     13      -4.2243      2.00000
     14      -3.8019      2.00000
     15      -3.0732      2.00000
     16      -2.1775      2.00000
     17       1.4582      2.00000
     18       1.4904      2.00000
     19       2.1025      2.00000
     20       2.5879      2.00000
     21      10.4173      0.00000
     22      11.7768      0.00000
     23      12.1006      0.00000
     24      12.2263      0.00000
     25      12.9933      0.00000
     26      13.1321      0.00000
     27      13.6268      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.1650      2.00000
      2     -19.1645      2.00000
      3     -15.3194      2.00000
      4     -15.3181      2.00000
      5     -11.9318      2.00000
      6     -11.9297      2.00000
      7      -6.8192      2.00000
      8      -6.8174      2.00000
      9      -6.0662      2.00000
     10      -6.0652      2.00000
     11      -4.9100      2.00000
     12      -4.9094      2.00000
     13      -3.2245      2.00000
     14      -3.2234      2.00000
     15      -2.9711      2.00000
     16      -2.9707      2.00000
     17       0.9675      2.00000
     18       0.9716      2.00000
     19       1.9521      2.00000
     20       1.9530      2.00000
     21      11.2330      0.00000
     22      11.2343      0.00000
     23      11.7273      0.00000
     24      11.7287      0.00000
     25      13.4006      0.00000
     26      13.4018      0.00000
     27      13.8243      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.6158      2.00000
      2     -17.8594      2.00000
      3     -15.0363      2.00000
      4     -14.3046      2.00000
      5     -11.6910      2.00000
      6     -11.3091      2.00000
      7      -7.9571      2.00000
      8      -7.7916      2.00000
      9      -7.6710      2.00000
     10      -6.6249      2.00000
     11      -5.6003      2.00000
     12      -4.0947      2.00000
     13      -3.9694      2.00000
     14      -3.1336      2.00000
     15      -3.0593      2.00000
     16      -1.4685      2.00000
     17       0.8605      2.00000
     18       1.9031      2.00000
     19       2.3618      2.00000
     20       2.6534      2.00000
     21       9.6235      0.00000
     22      11.0724      0.00000
     23      11.8947      0.00000
     24      12.1586      0.00000
     25      12.4840      0.00000
     26      13.0271      0.00000
     27      13.4597      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1450      2.00000
      2     -17.4723      2.00000
      3     -16.7452      2.00000
      4     -14.8940      2.00000
      5     -11.7005      2.00000
      6      -9.8001      2.00000
      7      -9.1870      2.00000
      8      -7.0731      2.00000
      9      -6.5768      2.00000
     10      -5.8467      2.00000
     11      -5.6063      2.00000
     12      -4.0172      2.00000
     13      -3.8600      2.00000
     14      -3.2197      2.00000
     15      -2.9491      2.00000
     16      -1.9799      2.00000
     17       0.8201      2.00000
     18       1.4343      2.00000
     19       1.5441      2.00000
     20       2.3648      2.00000
     21      10.0462      0.00000
     22      11.2896      0.00000
     23      11.8940      0.00000
     24      12.5051      0.00000
     25      12.7279      0.00000
     26      13.2703      0.00000
     27      13.7533      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.8272      2.00000
      2     -18.7964      2.00000
      3     -16.3432      2.00000
      4     -16.3091      2.00000
      5     -10.9651      2.00000
      6     -10.8438      2.00000
      7      -7.7248      2.00000
      8      -7.5922      2.00000
      9      -5.5373      2.00000
     10      -5.2735      2.00000
     11      -4.6884      2.00000
     12      -4.5196      2.00000
     13      -3.2347      2.00000
     14      -3.1928      2.00000
     15      -3.1114      2.00000
     16      -2.9855      2.00000
     17       0.6841      2.00000
     18       1.0479      2.00000
     19       1.1325      2.00000
     20       1.7326      2.00000
     21      10.9614      0.00000
     22      11.0380      0.00000
     23      11.7844      0.00000
     24      12.0873      0.00000
     25      12.9971      0.00000
     26      13.4785      0.00000
     27      14.0437      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1684      2.00000
      2     -17.4432      2.00000
      3     -16.7264      2.00000
      4     -14.8924      2.00000
      5     -11.6306      2.00000
      6      -9.8548      2.00000
      7      -9.2340      2.00000
      8      -7.1991      2.00000
      9      -6.4288      2.00000
     10      -5.9104      2.00000
     11      -5.5477      2.00000
     12      -4.0936      2.00000
     13      -3.8884      2.00000
     14      -3.3861      2.00000
     15      -2.9360      2.00000
     16      -2.0252      2.00000
     17       1.1729      2.00000
     18       1.5073      2.00000
     19       1.9178      2.00000
     20       1.9398      2.00000
     21       9.8261      0.00000
     22      11.6640      0.00000
     23      11.8129      0.00000
     24      12.7949      0.00000
     25      12.8116      0.00000
     26      13.3276      0.00000
     27      13.7522      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.5475      2.00000
      2     -19.5080      2.00000
      3     -14.3584      2.00000
      4     -14.3383      2.00000
      5     -11.6582      2.00000
      6     -11.6405      2.00000
      7      -8.4260      2.00000
      8      -8.2708      2.00000
      9      -6.2767      2.00000
     10      -6.0969      2.00000
     11      -5.0596      2.00000
     12      -5.0025      2.00000
     13      -3.8733      2.00000
     14      -3.3075      2.00000
     15      -2.0681      2.00000
     16      -1.8738      2.00000
     17       0.9433      2.00000
     18       1.2147      2.00000
     19       1.9284      2.00000
     20       2.2330      2.00000
     21      10.1111      0.00000
     22      11.2642      0.00000
     23      11.9546      0.00000
     24      12.1353      0.00000
     25      12.6743      0.00000
     26      12.9028      0.00000
     27      14.1366      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.1080      2.00000
      2     -19.0639      2.00000
      3     -15.8614      2.00000
      4     -15.8322      2.00000
      5     -10.7877      2.00000
      6     -10.6272      2.00000
      7      -7.5280      2.00000
      8      -7.4258      2.00000
      9      -6.8285      2.00000
     10      -6.7547      2.00000
     11      -4.6932      2.00000
     12      -4.4944      2.00000
     13      -3.6652      2.00000
     14      -3.1510      2.00000
     15      -2.1552      2.00000
     16      -2.1089      2.00000
     17       0.6721      2.00000
     18       0.8700      2.00000
     19       1.3211      2.00000
     20       1.8969      2.00000
     21      10.4666      0.00000
     22      11.0705      0.00000
     23      11.5309      0.00000
     24      12.3567      0.00000
     25      12.9680      0.00000
     26      13.3650      0.00000
     27      13.9432      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.8199      2.00000
      2     -17.8191      2.00000
      3     -17.7758      2.00000
      4     -17.7753      2.00000
      5      -9.3689      2.00000
      6      -9.3618      2.00000
      7      -9.1264      2.00000
      8      -9.1203      2.00000
      9      -4.4337      2.00000
     10      -4.4288      2.00000
     11      -4.3081      2.00000
     12      -4.3045      2.00000
     13      -3.3375      2.00000
     14      -3.3247      2.00000
     15      -3.2786      2.00000
     16      -3.2649      2.00000
     17       0.3726      2.00000
     18       0.3793      2.00000
     19       1.1033      2.00000
     20       1.1095      2.00000
     21      11.5039      0.00000
     22      11.5142      0.00000
     23      11.9921      0.00000
     24      11.9954      0.00000
     25      12.9957      0.00000
     26      13.0258      0.00000
     27      13.4998      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.9662      2.00000
      2     -16.2697      2.00000
      3     -15.5278      2.00000
      4     -15.3349      2.00000
      5     -11.7997      2.00000
      6     -10.0231      2.00000
      7      -9.5218      2.00000
      8      -7.8466      2.00000
      9      -6.8770      2.00000
     10      -6.2756      2.00000
     11      -5.4533      2.00000
     12      -5.2161      2.00000
     13      -4.0277      2.00000
     14      -3.6130      2.00000
     15      -2.3968      2.00000
     16      -1.5055      2.00000
     17       0.9049      2.00000
     18       2.0030      2.00000
     19       2.4572      2.00000
     20       3.2515      2.00000
     21      10.1869      0.00000
     22      10.6886      0.00000
     23      10.9912      0.00000
     24      11.2759      0.00000
     25      12.3526      0.00000
     26      12.6997      0.00000
     27      14.7933      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4922      2.00000
      2     -17.0837      2.00000
      3     -15.9900      2.00000
      4     -15.3384      2.00000
      5     -11.1938      2.00000
      6     -10.7648      2.00000
      7      -9.5929      2.00000
      8      -7.5008      2.00000
      9      -6.3161      2.00000
     10      -5.0396      2.00000
     11      -4.8768      2.00000
     12      -4.3866      2.00000
     13      -4.0666      2.00000
     14      -3.9399      2.00000
     15      -3.1301      2.00000
     16      -1.9379      2.00000
     17       0.9558      2.00000
     18       1.5128      2.00000
     19       1.6348      2.00000
     20       2.9001      2.00000
     21      10.1554      0.00000
     22      11.0298      0.00000
     23      11.9910      0.00000
     24      12.3190      0.00000
     25      12.6869      0.00000
     26      12.8346      0.00000
     27      14.0678      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.1859      2.00000
      2     -19.1420      2.00000
      3     -15.3467      2.00000
      4     -15.2937      2.00000
      5     -11.9670      2.00000
      6     -11.8968      2.00000
      7      -6.8234      2.00000
      8      -6.7773      2.00000
      9      -6.3108      2.00000
     10      -5.7887      2.00000
     11      -5.1152      2.00000
     12      -4.7631      2.00000
     13      -3.2311      2.00000
     14      -3.2121      2.00000
     15      -3.0166      2.00000
     16      -2.9273      2.00000
     17       0.6987      2.00000
     18       1.3732      2.00000
     19       1.5248      2.00000
     20       2.2951      2.00000
     21      10.6556      0.00000
     22      11.5968      0.00000
     23      11.6587      0.00000
     24      11.8526      0.00000
     25      13.3234      0.00000
     26      13.4435      0.00000
     27      13.6554      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.5256      2.00000
      2     -17.0567      2.00000
      3     -15.9116      2.00000
      4     -15.3269      2.00000
      5     -11.2706      2.00000
      6     -10.7117      2.00000
      7      -9.6161      2.00000
      8      -7.2097      2.00000
      9      -6.6958      2.00000
     10      -5.1363      2.00000
     11      -4.9672      2.00000
     12      -4.4716      2.00000
     13      -4.2295      2.00000
     14      -3.8029      2.00000
     15      -3.0710      2.00000
     16      -2.1752      2.00000
     17       1.4532      2.00000
     18       1.4938      2.00000
     19       2.1196      2.00000
     20       2.5726      2.00000
     21      10.4164      0.00000
     22      11.7566      0.00000
     23      12.0774      0.00000
     24      12.2286      0.00000
     25      12.9907      0.00000
     26      13.1236      0.00000
     27      13.6037      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5809      2.00000
      2     -17.9038      2.00000
      3     -15.0565      2.00000
      4     -14.3574      2.00000
      5     -11.6687      2.00000
      6     -11.3772      2.00000
      7      -7.9526      2.00000
      8      -7.6762      2.00000
      9      -7.5735      2.00000
     10      -6.7966      2.00000
     11      -5.0900      2.00000
     12      -4.1445      2.00000
     13      -3.9440      2.00000
     14      -3.2353      2.00000
     15      -3.0358      2.00000
     16      -1.4199      2.00000
     17       0.5708      2.00000
     18       1.8236      2.00000
     19       2.0040      2.00000
     20       2.9373      2.00000
     21       9.9292      0.00000
     22      10.7627      0.00000
     23      11.3091      0.00000
     24      11.6736      0.00000
     25      12.2480      0.00000
     26      13.0029      0.00000
     27      14.1385      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1204      2.00000
      2     -17.5026      2.00000
      3     -16.7623      2.00000
      4     -14.8978      2.00000
      5     -11.7709      2.00000
      6      -9.7448      2.00000
      7      -9.1438      2.00000
      8      -6.8461      2.00000
      9      -6.7757      2.00000
     10      -5.8058      2.00000
     11      -5.6825      2.00000
     12      -3.8979      2.00000
     13      -3.8613      2.00000
     14      -3.0265      2.00000
     15      -3.0088      2.00000
     16      -1.9245      2.00000
     17       0.4953      2.00000
     18       1.1559      2.00000
     19       1.6062      2.00000
     20       2.5939      2.00000
     21      10.1449      0.00000
     22      11.3274      0.00000
     23      11.4783      0.00000
     24      12.0142      0.00000
     25      12.9099      0.00000
     26      13.0993      0.00000
     27      13.7951      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8264      2.00000
      2     -18.7956      2.00000
      3     -16.3442      2.00000
      4     -16.3101      2.00000
      5     -10.9693      2.00000
      6     -10.8482      2.00000
      7      -7.7168      2.00000
      8      -7.5837      2.00000
      9      -5.5457      2.00000
     10      -5.2866      2.00000
     11      -4.6814      2.00000
     12      -4.5171      2.00000
     13      -3.2320      2.00000
     14      -3.1912      2.00000
     15      -3.1065      2.00000
     16      -2.9777      2.00000
     17       0.6931      2.00000
     18       1.0553      2.00000
     19       1.1214      2.00000
     20       1.7185      2.00000
     21      10.9497      0.00000
     22      11.0434      0.00000
     23      11.7891      0.00000
     24      12.0932      0.00000
     25      12.9773      0.00000
     26      13.4836      0.00000
     27      14.0450      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1443      2.00000
      2     -17.4732      2.00000
      3     -16.7439      2.00000
      4     -14.8952      2.00000
      5     -11.7041      2.00000
      6      -9.7978      2.00000
      7      -9.1948      2.00000
      8      -7.0675      2.00000
      9      -6.5804      2.00000
     10      -5.8338      2.00000
     11      -5.6065      2.00000
     12      -4.0109      2.00000
     13      -3.8702      2.00000
     14      -3.2144      2.00000
     15      -2.9492      2.00000
     16      -1.9762      2.00000
     17       0.8111      2.00000
     18       1.4398      2.00000
     19       1.5617      2.00000
     20       2.3453      2.00000
     21      10.0505      0.00000
     22      11.2784      0.00000
     23      11.8862      0.00000
     24      12.4957      0.00000
     25      12.7098      0.00000
     26      13.2982      0.00000
     27      13.7627      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.5533      2.00000
      2     -19.5020      2.00000
      3     -14.3540      2.00000
      4     -14.3433      2.00000
      5     -11.7208      2.00000
      6     -11.5776      2.00000
      7      -8.4373      2.00000
      8      -8.2447      2.00000
      9      -6.2583      2.00000
     10      -6.1412      2.00000
     11      -5.1145      2.00000
     12      -4.9193      2.00000
     13      -3.9159      2.00000
     14      -3.3065      2.00000
     15      -2.1117      2.00000
     16      -1.8150      2.00000
     17       1.1221      2.00000
     18       1.1362      2.00000
     19       1.7168      2.00000
     20       2.3784      2.00000
     21      10.0352      0.00000
     22      11.3805      0.00000
     23      11.7845      0.00000
     24      12.2289      0.00000
     25      12.3780      0.00000
     26      13.2102      0.00000
     27      13.8924      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.1081      2.00000
      2     -19.0638      2.00000
      3     -15.8612      2.00000
      4     -15.8325      2.00000
      5     -10.7907      2.00000
      6     -10.6242      2.00000
      7      -7.5228      2.00000
      8      -7.4307      2.00000
      9      -6.8278      2.00000
     10      -6.7560      2.00000
     11      -4.6962      2.00000
     12      -4.4891      2.00000
     13      -3.6717      2.00000
     14      -3.1470      2.00000
     15      -2.1531      2.00000
     16      -2.1107      2.00000
     17       0.6657      2.00000
     18       0.8783      2.00000
     19       1.3296      2.00000
     20       1.8863      2.00000
     21      10.4652      0.00000
     22      11.0754      0.00000
     23      11.5245      0.00000
     24      12.3592      0.00000
     25      12.9607      0.00000
     26      13.3712      0.00000
     27      13.9841      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.8150      2.00000
      2     -17.8146      2.00000
      3     -17.7805      2.00000
      4     -17.7802      2.00000
      5      -9.2711      2.00000
      6      -9.2707      2.00000
      7      -9.2233      2.00000
      8      -9.2226      2.00000
      9      -4.4293      2.00000
     10      -4.4291      2.00000
     11      -4.3051      2.00000
     12      -4.3048      2.00000
     13      -3.3134      2.00000
     14      -3.3127      2.00000
     15      -3.2880      2.00000
     16      -3.2870      2.00000
     17       0.6133      2.00000
     18       0.6147      2.00000
     19       0.8425      2.00000
     20       0.8428      2.00000
     21      11.6025      0.00000
     22      11.6038      0.00000
     23      11.9950      0.00000
     24      11.9965      0.00000
     25      13.2030      0.00000
     26      13.2056      0.00000
     27      13.3543      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.1082      2.00000
      2     -19.0637      2.00000
      3     -15.8613      2.00000
      4     -15.8323      2.00000
      5     -10.7906      2.00000
      6     -10.6241      2.00000
      7      -7.5228      2.00000
      8      -7.4311      2.00000
      9      -6.8280      2.00000
     10      -6.7557      2.00000
     11      -4.6955      2.00000
     12      -4.4895      2.00000
     13      -3.6720      2.00000
     14      -3.1469      2.00000
     15      -2.1526      2.00000
     16      -2.1115      2.00000
     17       0.6657      2.00000
     18       0.8781      2.00000
     19       1.3289      2.00000
     20       1.8875      2.00000
     21      10.4647      0.00000
     22      11.0754      0.00000
     23      11.5248      0.00000
     24      12.3583      0.00000
     25      12.9598      0.00000
     26      13.3726      0.00000
     27      13.9431      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.6158      2.00000
      2     -17.8594      2.00000
      3     -15.0363      2.00000
      4     -14.3046      2.00000
      5     -11.6911      2.00000
      6     -11.3092      2.00000
      7      -7.9564      2.00000
      8      -7.7919      2.00000
      9      -7.6713      2.00000
     10      -6.6250      2.00000
     11      -5.6003      2.00000
     12      -4.0947      2.00000
     13      -3.9694      2.00000
     14      -3.1332      2.00000
     15      -3.0594      2.00000
     16      -1.4685      2.00000
     17       0.8606      2.00000
     18       1.9033      2.00000
     19       2.3617      2.00000
     20       2.6532      2.00000
     21       9.6235      0.00000
     22      11.0733      0.00000
     23      11.8938      0.00000
     24      12.1580      0.00000
     25      12.4836      0.00000
     26      13.0278      0.00000
     27      13.4597      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1450      2.00000
      2     -17.4723      2.00000
      3     -16.7453      2.00000
      4     -14.8938      2.00000
      5     -11.7003      2.00000
      6      -9.8001      2.00000
      7      -9.1876      2.00000
      8      -7.0734      2.00000
      9      -6.5770      2.00000
     10      -5.8464      2.00000
     11      -5.6059      2.00000
     12      -4.0163      2.00000
     13      -3.8596      2.00000
     14      -3.2204      2.00000
     15      -2.9487      2.00000
     16      -1.9805      2.00000
     17       0.8195      2.00000
     18       1.4353      2.00000
     19       1.5434      2.00000
     20       2.3651      2.00000
     21      10.0460      0.00000
     22      11.2896      0.00000
     23      11.8936      0.00000
     24      12.5048      0.00000
     25      12.7289      0.00000
     26      13.2697      0.00000
     27      13.7661      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8273      2.00000
      2     -18.7964      2.00000
      3     -16.3433      2.00000
      4     -16.3090      2.00000
      5     -10.9646      2.00000
      6     -10.8444      2.00000
      7      -7.7254      2.00000
      8      -7.5915      2.00000
      9      -5.5372      2.00000
     10      -5.2736      2.00000
     11      -4.6882      2.00000
     12      -4.5199      2.00000
     13      -3.2348      2.00000
     14      -3.1934      2.00000
     15      -3.1115      2.00000
     16      -2.9846      2.00000
     17       0.6834      2.00000
     18       1.0486      2.00000
     19       1.1318      2.00000
     20       1.7332      2.00000
     21      10.9615      0.00000
     22      11.0382      0.00000
     23      11.7846      0.00000
     24      12.0867      0.00000
     25      12.9958      0.00000
     26      13.4790      0.00000
     27      14.0450      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1684      2.00000
      2     -17.4431      2.00000
      3     -16.7264      2.00000
      4     -14.8926      2.00000
      5     -11.6309      2.00000
      6      -9.8550      2.00000
      7      -9.2333      2.00000
      8      -7.1988      2.00000
      9      -6.4284      2.00000
     10      -5.9103      2.00000
     11      -5.5488      2.00000
     12      -4.0951      2.00000
     13      -3.8884      2.00000
     14      -3.3853      2.00000
     15      -2.9356      2.00000
     16      -2.0248      2.00000
     17       1.1736      2.00000
     18       1.5066      2.00000
     19       1.9184      2.00000
     20       1.9393      2.00000
     21       9.8264      0.00000
     22      11.6645      0.00000
     23      11.8132      0.00000
     24      12.7933      0.00000
     25      12.8107      0.00000
     26      13.3277      0.00000
     27      13.7426      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.9413      2.00000
      2     -16.3329      2.00000
      3     -15.5429      2.00000
      4     -15.3500      2.00000
      5     -11.7996      2.00000
      6      -9.9765      2.00000
      7      -9.6420      2.00000
      8      -7.9088      2.00000
      9      -6.5779      2.00000
     10      -6.2445      2.00000
     11      -5.3669      2.00000
     12      -5.2388      2.00000
     13      -3.7572      2.00000
     14      -3.5816      2.00000
     15      -2.4904      2.00000
     16      -1.5510      2.00000
     17       0.6760      2.00000
     18       2.0865      2.00000
     19       2.2473      2.00000
     20       3.1844      2.00000
     21       9.9903      0.00000
     22      10.3825      0.00000
     23      10.8016      0.00000
     24      11.1896      0.00000
     25      11.8185      0.00000
     26      12.6314      0.00000
     27      15.1275      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.4917      2.00000
      2     -17.0828      2.00000
      3     -15.9911      2.00000
      4     -15.3389      2.00000
      5     -11.1972      2.00000
      6     -10.7672      2.00000
      7      -9.5925      2.00000
      8      -7.5030      2.00000
      9      -6.3107      2.00000
     10      -5.0320      2.00000
     11      -4.8764      2.00000
     12      -4.3776      2.00000
     13      -4.0754      2.00000
     14      -3.9426      2.00000
     15      -3.1273      2.00000
     16      -1.9356      2.00000
     17       0.9508      2.00000
     18       1.5289      2.00000
     19       1.6382      2.00000
     20       2.8851      2.00000
     21      10.1478      0.00000
     22      11.0238      0.00000
     23      11.9823      0.00000
     24      12.3083      0.00000
     25      12.6796      0.00000
     26      12.8360      0.00000
     27      14.0392      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.1639      2.00000
      2     -19.1633      2.00000
      3     -15.3213      2.00000
      4     -15.3199      2.00000
      5     -11.9358      2.00000
      6     -11.9338      2.00000
      7      -6.8065      2.00000
      8      -6.8042      2.00000
      9      -6.0824      2.00000
     10      -6.0811      2.00000
     11      -4.9018      2.00000
     12      -4.9012      2.00000
     13      -3.2135      2.00000
     14      -3.2122      2.00000
     15      -2.9738      2.00000
     16      -2.9730      2.00000
     17       0.9835      2.00000
     18       0.9880      2.00000
     19       1.9336      2.00000
     20       1.9347      2.00000
     21      11.2087      0.00000
     22      11.2111      0.00000
     23      11.7238      0.00000
     24      11.7255      0.00000
     25      13.3905      0.00000
     26      13.3915      0.00000
     27      13.8123      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.5809      2.00000
      2     -17.9038      2.00000
      3     -15.0565      2.00000
      4     -14.3574      2.00000
      5     -11.6688      2.00000
      6     -11.3773      2.00000
      7      -7.9522      2.00000
      8      -7.6759      2.00000
      9      -7.5741      2.00000
     10      -6.7968      2.00000
     11      -5.0900      2.00000
     12      -4.1447      2.00000
     13      -3.9438      2.00000
     14      -3.2349      2.00000
     15      -3.0359      2.00000
     16      -1.4200      2.00000
     17       0.5709      2.00000
     18       1.8238      2.00000
     19       2.0038      2.00000
     20       2.9372      2.00000
     21       9.9293      0.00000
     22      10.7634      0.00000
     23      11.3092      0.00000
     24      11.6726      0.00000
     25      12.2474      0.00000
     26      13.0032      0.00000
     27      14.1386      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1444      2.00000
      2     -17.4731      2.00000
      3     -16.7438      2.00000
      4     -14.8954      2.00000
      5     -11.7045      2.00000
      6      -9.7980      2.00000
      7      -9.1939      2.00000
      8      -7.0672      2.00000
      9      -6.5803      2.00000
     10      -5.8333      2.00000
     11      -5.6078      2.00000
     12      -4.0120      2.00000
     13      -3.8700      2.00000
     14      -3.2146      2.00000
     15      -2.9483      2.00000
     16      -1.9755      2.00000
     17       0.8119      2.00000
     18       1.4393      2.00000
     19       1.5622      2.00000
     20       2.3445      2.00000
     21      10.0508      0.00000
     22      11.2791      0.00000
     23      11.8856      0.00000
     24      12.4951      0.00000
     25      12.7090      0.00000
     26      13.2985      0.00000
     27      13.7629      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.8265      2.00000
      2     -18.7955      2.00000
      3     -16.3443      2.00000
      4     -16.3100      2.00000
      5     -10.9687      2.00000
      6     -10.8488      2.00000
      7      -7.7176      2.00000
      8      -7.5829      2.00000
      9      -5.5454      2.00000
     10      -5.2869      2.00000
     11      -4.6811      2.00000
     12      -4.5174      2.00000
     13      -3.2328      2.00000
     14      -3.1916      2.00000
     15      -3.1061      2.00000
     16      -2.9769      2.00000
     17       0.6928      2.00000
     18       1.0544      2.00000
     19       1.1215      2.00000
     20       1.7197      2.00000
     21      10.9498      0.00000
     22      11.0439      0.00000
     23      11.7889      0.00000
     24      12.0926      0.00000
     25      12.9768      0.00000
     26      13.4831      0.00000
     27      14.0476      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1204      2.00000
      2     -17.5027      2.00000
      3     -16.7624      2.00000
      4     -14.8977      2.00000
      5     -11.7707      2.00000
      6      -9.7447      2.00000
      7      -9.1446      2.00000
      8      -6.8463      2.00000
      9      -6.7758      2.00000
     10      -5.8059      2.00000
     11      -5.6817      2.00000
     12      -3.8972      2.00000
     13      -3.8612      2.00000
     14      -3.0267      2.00000
     15      -3.0087      2.00000
     16      -1.9253      2.00000
     17       0.4943      2.00000
     18       1.1561      2.00000
     19       1.6062      2.00000
     20       2.5946      2.00000
     21      10.1440      0.00000
     22      11.3282      0.00000
     23      11.4783      0.00000
     24      12.0142      0.00000
     25      12.9110      0.00000
     26      13.0995      0.00000
     27      13.7940      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.5473      2.00000
      2     -19.5081      2.00000
      3     -14.3579      2.00000
      4     -14.3388      2.00000
      5     -11.6593      2.00000
      6     -11.6397      2.00000
      7      -8.4251      2.00000
      8      -8.2717      2.00000
      9      -6.2764      2.00000
     10      -6.0966      2.00000
     11      -5.0598      2.00000
     12      -5.0027      2.00000
     13      -3.8738      2.00000
     14      -3.3064      2.00000
     15      -2.0694      2.00000
     16      -1.8725      2.00000
     17       0.9422      2.00000
     18       1.2158      2.00000
     19       1.9290      2.00000
     20       2.2322      2.00000
     21      10.1111      0.00000
     22      11.2647      0.00000
     23      11.9565      0.00000
     24      12.1343      0.00000
     25      12.6727      0.00000
     26      12.9031      0.00000
     27      14.1390      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.1080      2.00000
      2     -19.0639      2.00000
      3     -15.8615      2.00000
      4     -15.8321      2.00000
      5     -10.7878      2.00000
      6     -10.6273      2.00000
      7      -7.5277      2.00000
      8      -7.4255      2.00000
      9      -6.8288      2.00000
     10      -6.7547      2.00000
     11      -4.6927      2.00000
     12      -4.4954      2.00000
     13      -3.6655      2.00000
     14      -3.1498      2.00000
     15      -2.1557      2.00000
     16      -2.1085      2.00000
     17       0.6708      2.00000
     18       0.8711      2.00000
     19       1.3206      2.00000
     20       1.8974      2.00000
     21      10.4662      0.00000
     22      11.0709      0.00000
     23      11.5309      0.00000
     24      12.3563      0.00000
     25      12.9669      0.00000
     26      13.3665      0.00000
     27      13.9504      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.8201      2.00000
      2     -17.8191      2.00000
      3     -17.7755      2.00000
      4     -17.7753      2.00000
      5      -9.3692      2.00000
      6      -9.3614      2.00000
      7      -9.1270      2.00000
      8      -9.1197      2.00000
      9      -4.4345      2.00000
     10      -4.4295      2.00000
     11      -4.3070      2.00000
     12      -4.3036      2.00000
     13      -3.3380      2.00000
     14      -3.3249      2.00000
     15      -3.2780      2.00000
     16      -3.2653      2.00000
     17       0.3708      2.00000
     18       0.3787      2.00000
     19       1.1045      2.00000
     20       1.1107      2.00000
     21      11.5044      0.00000
     22      11.5137      0.00000
     23      11.9911      0.00000
     24      11.9961      0.00000
     25      12.9969      0.00000
     26      13.0250      0.00000
     27      13.5105      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.611  12.767  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.767  16.959  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.955  -0.001   0.001   7.765   0.003  -0.002
  0.006   0.007  -0.001  -3.952  -0.000   0.003   7.759   0.001
 -0.002  -0.003   0.001  -0.000  -3.955  -0.002   0.001   7.766
  0.008   0.010   7.765   0.003  -0.002 -17.349  -0.007   0.003
 -0.017  -0.022   0.003   7.759   0.001  -0.007 -17.335  -0.004
  0.006   0.008  -0.002   0.001   7.766   0.003  -0.004 -17.352
 total augmentation occupancy for first ion, spin component:           1
  7.321  -3.237  -0.090   0.088   0.002  -0.025   0.033  -0.006
 -3.237   1.527   0.095  -0.137   0.031   0.017  -0.025   0.005
 -0.090   0.095   1.531  -0.075   0.013   0.140   0.004  -0.003
  0.088  -0.137  -0.075   1.628  -0.054   0.004   0.131   0.002
  0.002   0.031   0.013  -0.054   1.490  -0.003   0.002   0.138
 -0.025   0.017   0.140   0.004  -0.003   0.015   0.001  -0.001
  0.033  -0.025   0.004   0.131   0.002   0.001   0.012   0.001
 -0.006   0.005  -0.003   0.002   0.138  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  149.2278: real time  149.9312
    FORNL :  cpu time    0.0431: real time    0.0432
    STRESS:  cpu time    0.1159: real time    0.1173
    FORCOR:  cpu time    0.0983: real time    0.0985
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.93850

 E6    (eV) :    -1.0246
 E8    (eV) :    -0.9139
 % E8        : 47.14
    FORVDW:  cpu time    0.1443: real time    0.1449

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    89.79291    89.79291    89.79291
  Ewald     211.24583    42.95597 -1308.25316     0.04766     0.00599    -0.33772
  Hartree   614.61251   517.02195  -381.95468     0.01191     0.01523    -0.19464
  E(xc)    -131.27504  -131.45150  -132.25540     0.00034    -0.00009     0.00036
  Local   -1349.77579 -1092.58811  1116.75552    -0.05083    -0.02474     0.50941
  n-local   -71.44406   -74.56160   -82.99039     0.00038     0.00003    -0.00314
  augment     2.50213     2.89428     4.27208    -0.00025     0.00003     0.00033
  Kinetic   673.36993   685.32793   734.06533    -0.00972     0.00405     0.01985
  Fock      -37.04737   -37.23737   -37.48581    -0.00013     0.00008     0.00016
  vdW        -1.94807    -1.98090    -1.83253     0.00000    -0.00002    -0.00040
  -------------------------------------------------------------------------------------
  Total       0.03298     0.17357     0.11388    -0.00064     0.00055    -0.00578
  in kB       0.66597     3.50531     2.29996    -0.01298     0.01106    -0.11677
  external pressure =        2.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       79.33
      direct lattice vectors                 reciprocal lattice vectors
     3.982065930  0.000114344 -0.000697631     0.251144432  0.000001151  0.105621702
    -0.000052190  4.280627367  0.000077461     0.000012110  0.233608673  0.107412182
    -1.957460311 -2.139979025  4.654419592     0.000037643 -0.000003888  0.214863603

  length of vectors
     3.982065993  4.280627368  5.484048034     0.272450857  0.257119407  0.214863607


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.611E+01 -.344E+02 0.120E+03   0.783E+01 0.369E+02 -.125E+03   -.175E+01 -.243E+01 0.482E+01
   -.616E+01 0.344E+02 -.120E+03   0.788E+01 -.370E+02 0.125E+03   -.175E+01 0.243E+01 -.482E+01
   -.621E+01 -.344E+02 -.120E+03   0.793E+01 0.369E+02 0.125E+03   -.175E+01 -.243E+01 -.482E+01
   -.611E+01 0.344E+02 0.120E+03   0.782E+01 -.369E+02 -.125E+03   -.175E+01 0.243E+01 0.482E+01
   -.996E+01 -.236E+02 0.631E+02   0.116E+02 0.261E+02 -.687E+02   -.158E+01 -.233E+01 0.538E+01
   -.101E+02 0.236E+02 -.631E+02   0.117E+02 -.260E+02 0.688E+02   -.159E+01 0.232E+01 -.538E+01
   -.100E+02 -.236E+02 -.631E+02   0.117E+02 0.260E+02 0.688E+02   -.159E+01 -.233E+01 -.538E+01
   -.994E+01 0.236E+02 0.631E+02   0.116E+02 -.260E+02 -.687E+02   -.158E+01 0.232E+01 0.538E+01
   0.119E+02 -.394E+02 0.132E+03   -.195E+02 0.504E+02 -.150E+03   0.710E+01 -.102E+02 0.164E+02
   0.119E+02 0.394E+02 -.133E+03   -.195E+02 -.504E+02 0.150E+03   0.711E+01 0.102E+02 -.165E+02
   0.119E+02 -.394E+02 -.132E+03   -.195E+02 0.504E+02 0.150E+03   0.710E+01 -.102E+02 -.164E+02
   0.119E+02 0.394E+02 0.132E+03   -.195E+02 -.504E+02 -.150E+03   0.711E+01 0.102E+02 0.165E+02
 -----------------------------------------------------------------------------------------------
   -.168E+02 0.497E-02 -.343E-03   0.000E+00 0.284E-13 0.000E+00   0.151E+02 -.541E-02 0.724E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34276      1.71314      4.18224        -0.111725     -0.029795     -0.072193
      0.30939      0.32515      0.72205        -0.108673      0.029652      0.072993
      2.30035      1.71276      0.72156        -0.109979     -0.029368      0.071779
     -1.64829      0.32544      4.18194        -0.111744      0.030423     -0.070681
      0.63277      2.12925      3.21923        -0.012120     -0.009479     -0.052162
      0.60027     -0.08976      1.68549        -0.008581      0.007102      0.048622
      2.59064      2.12856      1.68473        -0.007046     -0.008760      0.051352
      2.62319     -0.08942      3.21748        -0.009452      0.006821     -0.047030
     -1.12244      1.66808      4.26628         0.119475     -0.023086     -0.071053
      2.82620      0.37000      0.63809         0.120508      0.025457      0.066722
      0.83518      1.66773      0.63751         0.120566     -0.024187      0.070790
      0.86859      0.37042      4.26560         0.118770      0.025220     -0.069139
 -----------------------------------------------------------------------------------
    total drift:                               -0.002848     -0.000286      0.000109


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.08692732 eV

  energy  without entropy=      -97.08692732  energy(sigma->0) =      -97.08692732
  enthalpy is  TOTEN    =       -97.08687781 eV   P V=        0.00004952

 d Force =-0.4759243E-03[-0.979E-03, 0.273E-04]  d Energy =-0.3338049E-03-0.142E-03
 d Force =-0.7558560E-01[-0.761E-01,-0.751E-01]  d Ewald  = 0.1842046E+01-0.192E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1027


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0110
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0172: real time    0.0173
    ORTHCH:  cpu time    0.0147: real time    0.0147
    CHARGE:  cpu time    0.0689: real time    0.0691
 writing wavefunctions
     LOOP+:  cpu time 1522.0085: real time 1529.9132


--------------------------------------- Iteration      9(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0958
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   97.6504: real time   98.2073
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0687: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   97.8231: real time   98.3818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3570369E-02  (-0.3629988E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4437312 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.73876910
  Ewald energy   TEWEN  =     -1052.67420525
  -Hartree energ DENC   =      -750.33945190
  -exchange      EXHF   =        92.47386598
  -V(xc)+E(xc)   XCENC  =       120.77877149
  PAW double counting   =      3699.98652333    -3709.68469089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.47229607
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14485458 eV

  energy without entropy =      -95.14485458  energy(sigma->0) =      -95.14485458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.0736: real time   98.5867
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.2445: real time   98.7580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2841783E-02  (-0.2110816E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4439472 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.73876910
  Ewald energy   TEWEN  =     -1052.67420525
  -Hartree energ DENC   =      -750.80122971
  -exchange      EXHF   =        92.48519456
  -V(xc)+E(xc)   XCENC  =       120.79430550
  PAW double counting   =      3698.52233765    -3708.22359703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.03713082
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14769636 eV

  energy without entropy =      -95.14769636  energy(sigma->0) =      -95.14769636
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   97.8933: real time   98.2834
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.0644: real time   98.4550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1496269E-02  (-0.7533253E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4436922 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.73876910
  Ewald energy   TEWEN  =     -1052.67420525
  -Hartree energ DENC   =      -751.02207393
  -exchange      EXHF   =        92.48944404
  -V(xc)+E(xc)   XCENC  =       120.80079956
  PAW double counting   =      3698.04688743    -3707.74925682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.82741641
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14919263 eV

  energy without entropy =      -95.14919263  energy(sigma->0) =      -95.14919263
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   97.6843: real time   98.3776
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0691: real time    0.0692
    --------------------------------------------
      LOOP:  cpu time   97.8548: real time   98.5487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4831126E-03  (-0.1832215E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434473 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.73876910
  Ewald energy   TEWEN  =     -1052.67420525
  -Hartree energ DENC   =      -750.95445478
  -exchange      EXHF   =        92.48638511
  -V(xc)+E(xc)   XCENC  =       120.79736849
  PAW double counting   =      3698.50057622    -3708.20195918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.89001508
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14967575 eV

  energy without entropy =      -95.14967575  energy(sigma->0) =      -95.14967575
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0050: real time    0.0051
    TRIAL :  cpu time   97.9546: real time   98.3155
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.1259: real time   98.4872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9937107E-04  (-0.4691801E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434238 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.73876910
  Ewald energy   TEWEN  =     -1052.67420525
  -Hartree energ DENC   =      -750.86214914
  -exchange      EXHF   =        92.48377227
  -V(xc)+E(xc)   XCENC  =       120.79395092
  PAW double counting   =      3698.75339497    -3708.45385916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.97730845
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14977512 eV

  energy without entropy =      -95.14977512  energy(sigma->0) =      -95.14977512
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   97.6625: real time   98.2303
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0717: real time    0.0719
    --------------------------------------------
      LOOP:  cpu time   97.8359: real time   98.4041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2831134E-04  (-0.2644958E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434734 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.73876910
  Ewald energy   TEWEN  =     -1052.67420525
  -Hartree energ DENC   =      -750.85786229
  -exchange      EXHF   =        92.48408262
  -V(xc)+E(xc)   XCENC  =       120.79414435
  PAW double counting   =      3698.56247384    -3708.26293569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.98212974
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14980343 eV

  energy without entropy =      -95.14980343  energy(sigma->0) =      -95.14980343
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   97.8401: real time   98.3495
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0691: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   98.0089: real time   98.5205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1936145E-04  (-0.1640367E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434886 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.73876910
  Ewald energy   TEWEN  =     -1052.67420525
  -Hartree energ DENC   =      -750.88031033
  -exchange      EXHF   =        92.48502108
  -V(xc)+E(xc)   XCENC  =       120.79522962
  PAW double counting   =      3698.32889277    -3708.02960947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.96146993
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14982279 eV

  energy without entropy =      -95.14982279  energy(sigma->0) =      -95.14982279
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0963
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.1328: real time   98.6896
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0685: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.3029: real time   98.8612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1257888E-04  (-0.8865728E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434671 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.73876910
  Ewald energy   TEWEN  =     -1052.67420525
  -Hartree energ DENC   =      -750.88671996
  -exchange      EXHF   =        92.48529324
  -V(xc)+E(xc)   XCENC  =       120.79555105
  PAW double counting   =      3698.25064696    -3707.95144149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.95558865
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14983537 eV

  energy without entropy =      -95.14983537  energy(sigma->0) =      -95.14983537
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   97.8493: real time   98.3869
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0691: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   98.0199: real time   98.5580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6621500E-05  (-0.3767351E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434464 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.73876910
  Ewald energy   TEWEN  =     -1052.67420525
  -Hartree energ DENC   =      -750.87942770
  -exchange      EXHF   =        92.48508218
  -V(xc)+E(xc)   XCENC  =       120.79528444
  PAW double counting   =      3698.27904927    -3707.97976154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.96249211
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14984199 eV

  energy without entropy =      -95.14984199  energy(sigma->0) =      -95.14984199
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   97.9327: real time   98.2966
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0685: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.1030: real time   98.4682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2776876E-05  (-0.1471406E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434411 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.73876910
  Ewald energy   TEWEN  =     -1052.67420525
  -Hartree energ DENC   =      -750.87447858
  -exchange      EXHF   =        92.48493631
  -V(xc)+E(xc)   XCENC  =       120.79510125
  PAW double counting   =      3698.30438390    -3708.00502220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.96718892
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14984477 eV

  energy without entropy =      -95.14984477  energy(sigma->0) =      -95.14984477
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0053: real time    0.0053
    TRIAL :  cpu time   97.8249: real time   98.3871
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0692: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   97.9957: real time   98.5585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1133500E-05  (-0.6484067E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434414 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.73876910
  Ewald energy   TEWEN  =     -1052.67420525
  -Hartree energ DENC   =      -750.87512374
  -exchange      EXHF   =        92.48495553
  -V(xc)+E(xc)   XCENC  =       120.79513069
  PAW double counting   =      3698.30161072    -3708.00223668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.96660589
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14984590 eV

  energy without entropy =      -95.14984590  energy(sigma->0) =      -95.14984590
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   97.9410: real time   98.4363
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   97.8178: real time   98.3611
    CHARGE:  cpu time    0.0699: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time  195.9304: real time  196.9694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5278980E-06  (-0.3373386E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4434401 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.73876910
  Ewald energy   TEWEN  =     -1052.67420525
  -Hartree energ DENC   =      -750.87673136
  -exchange      EXHF   =        92.48500025
  -V(xc)+E(xc)   XCENC  =       120.79519220
  PAW double counting   =      3698.29237108    -3707.99300384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.96509609
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14984643 eV

  energy without entropy =      -95.14984643  energy(sigma->0) =      -95.14984643
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9030


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -49.0342       2 -49.0343       3 -49.0345       4 -49.0340       5 -30.3847
       6 -30.3834       7 -30.3838       8 -30.3834       9 -60.8781      10 -60.8788
      11 -60.8782      12 -60.8787
 
 
 
 E-fermi :   3.3213     XC(G=0):  -8.3787     alpha+bet :-10.8198


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.9921      2.00000
      2     -16.2223      2.00000
      3     -15.5077      2.00000
      4     -15.3109      2.00000
      5     -11.8163      2.00000
      6     -10.0714      2.00000
      7      -9.3648      2.00000
      8      -7.7004      2.00000
      9      -7.2598      2.00000
     10      -6.3233      2.00000
     11      -5.6452      2.00000
     12      -5.0123      2.00000
     13      -4.3899      2.00000
     14      -3.6335      2.00000
     15      -2.3226      2.00000
     16      -1.4947      2.00000
     17       1.1628      2.00000
     18       2.0204      2.00000
     19       2.8111      2.00000
     20       3.0525      2.00000
     21      10.1941      0.00000
     22      10.9163      0.00000
     23      11.1388      0.00000
     24      12.1763      0.00000
     25      12.7734      0.00000
     26      12.8032      0.00000
     27      14.0078      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.5274      2.00000
      2     -17.0554      2.00000
      3     -15.9250      2.00000
      4     -15.3241      2.00000
      5     -11.2701      2.00000
      6     -10.6957      2.00000
      7      -9.6277      2.00000
      8      -7.2015      2.00000
      9      -6.7071      2.00000
     10      -5.1502      2.00000
     11      -4.9652      2.00000
     12      -4.4890      2.00000
     13      -4.2279      2.00000
     14      -3.8037      2.00000
     15      -3.0652      2.00000
     16      -2.2023      2.00000
     17       1.4505      2.00000
     18       1.4939      2.00000
     19       2.0970      2.00000
     20       2.5876      2.00000
     21      10.4074      0.00000
     22      11.7653      0.00000
     23      12.0678      0.00000
     24      12.2176      0.00000
     25      13.0189      0.00000
     26      13.1167      0.00000
     27      13.6021      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.1653      2.00000
      2     -19.1648      2.00000
      3     -15.3276      2.00000
      4     -15.3261      2.00000
      5     -11.9258      2.00000
      6     -11.9235      2.00000
      7      -6.8260      2.00000
      8      -6.8240      2.00000
      9      -6.0653      2.00000
     10      -6.0641      2.00000
     11      -4.9145      2.00000
     12      -4.9139      2.00000
     13      -3.2302      2.00000
     14      -3.2291      2.00000
     15      -2.9788      2.00000
     16      -2.9782      2.00000
     17       0.9650      2.00000
     18       0.9694      2.00000
     19       1.9474      2.00000
     20       1.9487      2.00000
     21      11.2229      0.00000
     22      11.2240      0.00000
     23      11.7209      0.00000
     24      11.7223      0.00000
     25      13.4133      0.00000
     26      13.4146      0.00000
     27      13.8290      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.6176      2.00000
      2     -17.8641      2.00000
      3     -15.0282      2.00000
      4     -14.3092      2.00000
      5     -11.7068      2.00000
      6     -11.3051      2.00000
      7      -7.9554      2.00000
      8      -7.7880      2.00000
      9      -7.6761      2.00000
     10      -6.6286      2.00000
     11      -5.6045      2.00000
     12      -4.0978      2.00000
     13      -3.9744      2.00000
     14      -3.1340      2.00000
     15      -3.0588      2.00000
     16      -1.4867      2.00000
     17       0.8555      2.00000
     18       1.9077      2.00000
     19       2.3601      2.00000
     20       2.6541      2.00000
     21       9.6168      0.00000
     22      11.0511      0.00000
     23      11.8644      0.00000
     24      12.1421      0.00000
     25      12.4734      0.00000
     26      13.0024      0.00000
     27      13.4705      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1466      2.00000
      2     -17.4767      2.00000
      3     -16.7432      2.00000
      4     -14.8978      2.00000
      5     -11.6992      2.00000
      6      -9.8109      2.00000
      7      -9.1847      2.00000
      8      -7.0730      2.00000
      9      -6.5769      2.00000
     10      -5.8512      2.00000
     11      -5.6117      2.00000
     12      -4.0212      2.00000
     13      -3.8573      2.00000
     14      -3.2232      2.00000
     15      -2.9553      2.00000
     16      -1.9947      2.00000
     17       0.8157      2.00000
     18       1.4368      2.00000
     19       1.5435      2.00000
     20       2.3621      2.00000
     21      10.0388      0.00000
     22      11.2724      0.00000
     23      11.8886      0.00000
     24      12.4980      0.00000
     25      12.7189      0.00000
     26      13.2638      0.00000
     27      13.7395      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.8277      2.00000
      2     -18.7970      2.00000
      3     -16.3472      2.00000
      4     -16.3130      2.00000
      5     -10.9642      2.00000
      6     -10.8438      2.00000
      7      -7.7305      2.00000
      8      -7.5992      2.00000
      9      -5.5353      2.00000
     10      -5.2727      2.00000
     11      -4.6940      2.00000
     12      -4.5246      2.00000
     13      -3.2402      2.00000
     14      -3.1986      2.00000
     15      -3.1178      2.00000
     16      -2.9904      2.00000
     17       0.6861      2.00000
     18       1.0462      2.00000
     19       1.1303      2.00000
     20       1.7264      2.00000
     21      10.9506      0.00000
     22      11.0318      0.00000
     23      11.7831      0.00000
     24      12.0902      0.00000
     25      13.0007      0.00000
     26      13.4671      0.00000
     27      14.0463      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1698      2.00000
      2     -17.4477      2.00000
      3     -16.7245      2.00000
      4     -14.8964      2.00000
      5     -11.6300      2.00000
      6      -9.8652      2.00000
      7      -9.2310      2.00000
      8      -7.1989      2.00000
      9      -6.4294      2.00000
     10      -5.9155      2.00000
     11      -5.5538      2.00000
     12      -4.0990      2.00000
     13      -3.8832      2.00000
     14      -3.3873      2.00000
     15      -2.9431      2.00000
     16      -2.0390      2.00000
     17       1.1652      2.00000
     18       1.5124      2.00000
     19       1.9134      2.00000
     20       1.9400      2.00000
     21       9.8217      0.00000
     22      11.6540      0.00000
     23      11.8009      0.00000
     24      12.7883      0.00000
     25      12.8041      0.00000
     26      13.3103      0.00000
     27      13.7406      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.5500      2.00000
      2     -19.5107      2.00000
      3     -14.3541      2.00000
      4     -14.3342      2.00000
      5     -11.6680      2.00000
      6     -11.6508      2.00000
      7      -8.4292      2.00000
      8      -8.2746      2.00000
      9      -6.2740      2.00000
     10      -6.0932      2.00000
     11      -5.0610      2.00000
     12      -5.0069      2.00000
     13      -3.8776      2.00000
     14      -3.3116      2.00000
     15      -2.0809      2.00000
     16      -1.8833      2.00000
     17       0.9484      2.00000
     18       1.2199      2.00000
     19       1.9279      2.00000
     20       2.2320      2.00000
     21      10.0970      0.00000
     22      11.2370      0.00000
     23      11.9505      0.00000
     24      12.1332      0.00000
     25      12.6306      0.00000
     26      12.8755      0.00000
     27      14.1617      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.1102      2.00000
      2     -19.0663      2.00000
      3     -15.8609      2.00000
      4     -15.8317      2.00000
      5     -10.7937      2.00000
      6     -10.6346      2.00000
      7      -7.5280      2.00000
      8      -7.4268      2.00000
      9      -6.8338      2.00000
     10      -6.7592      2.00000
     11      -4.6928      2.00000
     12      -4.4957      2.00000
     13      -3.6687      2.00000
     14      -3.1544      2.00000
     15      -2.1630      2.00000
     16      -2.1157      2.00000
     17       0.6746      2.00000
     18       0.8703      2.00000
     19       1.3208      2.00000
     20       1.8934      2.00000
     21      10.4540      0.00000
     22      11.0630      0.00000
     23      11.5301      0.00000
     24      12.3532      0.00000
     25      12.9545      0.00000
     26      13.3488      0.00000
     27      13.9357      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.8212      2.00000
      2     -17.8204      2.00000
      3     -17.7773      2.00000
      4     -17.7767      2.00000
      5      -9.3722      2.00000
      6      -9.3653      2.00000
      7      -9.1316      2.00000
      8      -9.1254      2.00000
      9      -4.4389      2.00000
     10      -4.4342      2.00000
     11      -4.3120      2.00000
     12      -4.3084      2.00000
     13      -3.3407      2.00000
     14      -3.3279      2.00000
     15      -3.2793      2.00000
     16      -3.2653      2.00000
     17       0.3747      2.00000
     18       0.3816      2.00000
     19       1.0988      2.00000
     20       1.1050      2.00000
     21      11.4910      0.00000
     22      11.5015      0.00000
     23      11.9903      0.00000
     24      11.9941      0.00000
     25      13.0044      0.00000
     26      13.0340      0.00000
     27      13.4909      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.9679      2.00000
      2     -16.2849      2.00000
      3     -15.5229      2.00000
      4     -15.3261      2.00000
      5     -11.8158      2.00000
      6     -10.0255      2.00000
      7      -9.5048      2.00000
      8      -7.8430      2.00000
      9      -6.8794      2.00000
     10      -6.2935      2.00000
     11      -5.4556      2.00000
     12      -5.2196      2.00000
     13      -4.0369      2.00000
     14      -3.6080      2.00000
     15      -2.3836      2.00000
     16      -1.5356      2.00000
     17       0.9003      2.00000
     18       2.0039      2.00000
     19       2.4554      2.00000
     20       3.2486      2.00000
     21      10.1761      0.00000
     22      10.6654      0.00000
     23      10.9588      0.00000
     24      11.2574      0.00000
     25      12.3353      0.00000
     26      12.7427      0.00000
     27      14.7765      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4937      2.00000
      2     -17.0813      2.00000
      3     -16.0040      2.00000
      4     -15.3359      2.00000
      5     -11.1975      2.00000
      6     -10.7513      2.00000
      7      -9.6042      2.00000
      8      -7.4988      2.00000
      9      -6.3170      2.00000
     10      -5.0415      2.00000
     11      -4.8838      2.00000
     12      -4.3973      2.00000
     13      -4.0702      2.00000
     14      -3.9419      2.00000
     15      -3.1231      2.00000
     16      -1.9618      2.00000
     17       0.9523      2.00000
     18       1.5108      2.00000
     19       1.6354      2.00000
     20       2.8944      2.00000
     21      10.1389      0.00000
     22      11.0083      0.00000
     23      11.9746      0.00000
     24      12.3107      0.00000
     25      12.7172      0.00000
     26      12.8207      0.00000
     27      14.0564      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.1861      2.00000
      2     -19.1425      2.00000
      3     -15.3548      2.00000
      4     -15.3017      2.00000
      5     -11.9604      2.00000
      6     -11.8912      2.00000
      7      -6.8297      2.00000
      8      -6.7855      2.00000
      9      -6.3080      2.00000
     10      -5.7878      2.00000
     11      -5.1215      2.00000
     12      -4.7665      2.00000
     13      -3.2372      2.00000
     14      -3.2174      2.00000
     15      -3.0241      2.00000
     16      -2.9351      2.00000
     17       0.6989      2.00000
     18       1.3677      2.00000
     19       1.5233      2.00000
     20       2.2877      2.00000
     21      10.6408      0.00000
     22      11.5889      0.00000
     23      11.6498      0.00000
     24      11.8560      0.00000
     25      13.3383      0.00000
     26      13.4565      0.00000
     27      13.6683      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.5269      2.00000
      2     -17.0544      2.00000
      3     -15.9261      2.00000
      4     -15.3247      2.00000
      5     -11.2736      2.00000
      6     -10.6982      2.00000
      7      -9.6272      2.00000
      8      -7.2091      2.00000
      9      -6.6962      2.00000
     10      -5.1380      2.00000
     11      -4.9719      2.00000
     12      -4.4816      2.00000
     13      -4.2333      2.00000
     14      -3.8047      2.00000
     15      -3.0630      2.00000
     16      -2.2000      2.00000
     17       1.4454      2.00000
     18       1.4974      2.00000
     19       2.1142      2.00000
     20       2.5722      2.00000
     21      10.4064      0.00000
     22      11.7453      0.00000
     23      12.0446      0.00000
     24      12.2199      0.00000
     25      13.0164      0.00000
     26      13.1080      0.00000
     27      13.5784      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5830      2.00000
      2     -17.9084      2.00000
      3     -15.0483      2.00000
      4     -14.3618      2.00000
      5     -11.6848      2.00000
      6     -11.3722      2.00000
      7      -7.9495      2.00000
      8      -7.6826      2.00000
      9      -7.5747      2.00000
     10      -6.7954      2.00000
     11      -5.0916      2.00000
     12      -4.1494      2.00000
     13      -3.9481      2.00000
     14      -3.2391      2.00000
     15      -3.0414      2.00000
     16      -1.4345      2.00000
     17       0.5718      2.00000
     18       1.8234      2.00000
     19       2.0071      2.00000
     20       2.9326      2.00000
     21       9.9183      0.00000
     22      10.7360      0.00000
     23      11.2845      0.00000
     24      11.6636      0.00000
     25      12.2273      0.00000
     26      13.0326      0.00000
     27      14.1195      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1222      2.00000
      2     -17.5070      2.00000
      3     -16.7601      2.00000
      4     -14.9017      2.00000
      5     -11.7690      2.00000
      6      -9.7561      2.00000
      7      -9.1421      2.00000
      8      -6.8466      2.00000
      9      -6.7751      2.00000
     10      -5.8092      2.00000
     11      -5.6875      2.00000
     12      -3.9027      2.00000
     13      -3.8593      2.00000
     14      -3.0350      2.00000
     15      -3.0108      2.00000
     16      -1.9404      2.00000
     17       0.4942      2.00000
     18       1.1567      2.00000
     19       1.6075      2.00000
     20       2.5879      2.00000
     21      10.1274      0.00000
     22      11.3101      0.00000
     23      11.4833      0.00000
     24      12.0076      0.00000
     25      12.9038      0.00000
     26      13.0858      0.00000
     27      13.8028      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8269      2.00000
      2     -18.7962      2.00000
      3     -16.3482      2.00000
      4     -16.3141      2.00000
      5     -10.9684      2.00000
      6     -10.8482      2.00000
      7      -7.7225      2.00000
      8      -7.5908      2.00000
      9      -5.5438      2.00000
     10      -5.2858      2.00000
     11      -4.6869      2.00000
     12      -4.5220      2.00000
     13      -3.2377      2.00000
     14      -3.1969      2.00000
     15      -3.1129      2.00000
     16      -2.9826      2.00000
     17       0.6952      2.00000
     18       1.0537      2.00000
     19       1.1191      2.00000
     20       1.7122      2.00000
     21      10.9382      0.00000
     22      11.0374      0.00000
     23      11.7878      0.00000
     24      12.0959      0.00000
     25      12.9814      0.00000
     26      13.4722      0.00000
     27      14.0480      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1459      2.00000
      2     -17.4776      2.00000
      3     -16.7418      2.00000
      4     -14.8993      2.00000
      5     -11.7028      2.00000
      6      -9.8087      2.00000
      7      -9.1925      2.00000
      8      -7.0674      2.00000
      9      -6.5805      2.00000
     10      -5.8382      2.00000
     11      -5.6118      2.00000
     12      -4.0142      2.00000
     13      -3.8679      2.00000
     14      -3.2179      2.00000
     15      -2.9555      2.00000
     16      -1.9910      2.00000
     17       0.8066      2.00000
     18       1.4427      2.00000
     19       1.5608      2.00000
     20       2.3424      2.00000
     21      10.0430      0.00000
     22      11.2609      0.00000
     23      11.8810      0.00000
     24      12.4884      0.00000
     25      12.7009      0.00000
     26      13.2922      0.00000
     27      13.7493      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.5557      2.00000
      2     -19.5047      2.00000
      3     -14.3496      2.00000
      4     -14.3393      2.00000
      5     -11.7298      2.00000
      6     -11.5887      2.00000
      7      -8.4411      2.00000
      8      -8.2478      2.00000
      9      -6.2569      2.00000
     10      -6.1362      2.00000
     11      -5.1157      2.00000
     12      -4.9251      2.00000
     13      -3.9181      2.00000
     14      -3.3114      2.00000
     15      -2.1253      2.00000
     16      -1.8232      2.00000
     17       1.1236      2.00000
     18       1.1436      2.00000
     19       1.7188      2.00000
     20       2.3750      2.00000
     21      10.0209      0.00000
     22      11.3609      0.00000
     23      11.7635      0.00000
     24      12.2208      0.00000
     25      12.3602      0.00000
     26      13.1728      0.00000
     27      13.9081      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.1103      2.00000
      2     -19.0662      2.00000
      3     -15.8606      2.00000
      4     -15.8320      2.00000
      5     -10.7966      2.00000
      6     -10.6316      2.00000
      7      -7.5227      2.00000
      8      -7.4317      2.00000
      9      -6.8331      2.00000
     10      -6.7605      2.00000
     11      -4.6958      2.00000
     12      -4.4904      2.00000
     13      -3.6752      2.00000
     14      -3.1502      2.00000
     15      -2.1611      2.00000
     16      -2.1174      2.00000
     17       0.6682      2.00000
     18       0.8787      2.00000
     19       1.3294      2.00000
     20       1.8828      2.00000
     21      10.4524      0.00000
     22      11.0679      0.00000
     23      11.5236      0.00000
     24      12.3559      0.00000
     25      12.9474      0.00000
     26      13.3549      0.00000
     27      13.9743      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.8163      2.00000
      2     -17.8159      2.00000
      3     -17.7821      2.00000
      4     -17.7816      2.00000
      5      -9.2748      2.00000
      6      -9.2744      2.00000
      7      -9.2281      2.00000
      8      -9.2274      2.00000
      9      -4.4348      2.00000
     10      -4.4346      2.00000
     11      -4.3088      2.00000
     12      -4.3086      2.00000
     13      -3.3159      2.00000
     14      -3.3151      2.00000
     15      -3.2890      2.00000
     16      -3.2880      2.00000
     17       0.6126      2.00000
     18       0.6141      2.00000
     19       0.8408      2.00000
     20       0.8411      2.00000
     21      11.5952      0.00000
     22      11.5966      0.00000
     23      11.9911      0.00000
     24      11.9926      0.00000
     25      13.2036      0.00000
     26      13.2061      0.00000
     27      13.3464      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.1104      2.00000
      2     -19.0661      2.00000
      3     -15.8607      2.00000
      4     -15.8320      2.00000
      5     -10.7965      2.00000
      6     -10.6316      2.00000
      7      -7.5227      2.00000
      8      -7.4321      2.00000
      9      -6.8333      2.00000
     10      -6.7602      2.00000
     11      -4.6952      2.00000
     12      -4.4907      2.00000
     13      -3.6754      2.00000
     14      -3.1503      2.00000
     15      -2.1605      2.00000
     16      -2.1183      2.00000
     17       0.6683      2.00000
     18       0.8784      2.00000
     19       1.3286      2.00000
     20       1.8840      2.00000
     21      10.4519      0.00000
     22      11.0680      0.00000
     23      11.5240      0.00000
     24      12.3548      0.00000
     25      12.9463      0.00000
     26      13.3562      0.00000
     27      13.9355      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.6176      2.00000
      2     -17.8641      2.00000
      3     -15.0282      2.00000
      4     -14.3092      2.00000
      5     -11.7069      2.00000
      6     -11.3052      2.00000
      7      -7.9546      2.00000
      8      -7.7884      2.00000
      9      -7.6765      2.00000
     10      -6.6287      2.00000
     11      -5.6045      2.00000
     12      -4.0978      2.00000
     13      -3.9745      2.00000
     14      -3.1335      2.00000
     15      -3.0589      2.00000
     16      -1.4868      2.00000
     17       0.8555      2.00000
     18       1.9079      2.00000
     19       2.3600      2.00000
     20       2.6539      2.00000
     21       9.6169      0.00000
     22      11.0520      0.00000
     23      11.8634      0.00000
     24      12.1414      0.00000
     25      12.4729      0.00000
     26      13.0033      0.00000
     27      13.4704      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1466      2.00000
      2     -17.4768      2.00000
      3     -16.7432      2.00000
      4     -14.8978      2.00000
      5     -11.6989      2.00000
      6      -9.8110      2.00000
      7      -9.1853      2.00000
      8      -7.0732      2.00000
      9      -6.5771      2.00000
     10      -5.8509      2.00000
     11      -5.6112      2.00000
     12      -4.0202      2.00000
     13      -3.8568      2.00000
     14      -3.2240      2.00000
     15      -2.9550      2.00000
     16      -1.9954      2.00000
     17       0.8150      2.00000
     18       1.4379      2.00000
     19       1.5427      2.00000
     20       2.3624      2.00000
     21      10.0386      0.00000
     22      11.2722      0.00000
     23      11.8885      0.00000
     24      12.4976      0.00000
     25      12.7199      0.00000
     26      13.2637      0.00000
     27      13.7511      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8277      2.00000
      2     -18.7970      2.00000
      3     -16.3471      2.00000
      4     -16.3131      2.00000
      5     -10.9636      2.00000
      6     -10.8444      2.00000
      7      -7.7311      2.00000
      8      -7.5985      2.00000
      9      -5.5353      2.00000
     10      -5.2726      2.00000
     11      -4.6938      2.00000
     12      -4.5249      2.00000
     13      -3.2404      2.00000
     14      -3.1993      2.00000
     15      -3.1178      2.00000
     16      -2.9895      2.00000
     17       0.6854      2.00000
     18       1.0470      2.00000
     19       1.1296      2.00000
     20       1.7270      2.00000
     21      10.9507      0.00000
     22      11.0321      0.00000
     23      11.7830      0.00000
     24      12.0897      0.00000
     25      12.9995      0.00000
     26      13.4675      0.00000
     27      14.0477      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1698      2.00000
      2     -17.4477      2.00000
      3     -16.7245      2.00000
      4     -14.8964      2.00000
      5     -11.6303      2.00000
      6      -9.8652      2.00000
      7      -9.2303      2.00000
      8      -7.1987      2.00000
      9      -6.4290      2.00000
     10      -5.9153      2.00000
     11      -5.5551      2.00000
     12      -4.1006      2.00000
     13      -3.8833      2.00000
     14      -3.3865      2.00000
     15      -2.9426      2.00000
     16      -2.0386      2.00000
     17       1.1659      2.00000
     18       1.5117      2.00000
     19       1.9139      2.00000
     20       1.9395      2.00000
     21       9.8221      0.00000
     22      11.6547      0.00000
     23      11.8011      0.00000
     24      12.7871      0.00000
     25      12.8022      0.00000
     26      13.3103      0.00000
     27      13.7322      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.9432      2.00000
      2     -16.3476      2.00000
      3     -15.5379      2.00000
      4     -15.3412      2.00000
      5     -11.8157      2.00000
      6      -9.9793      2.00000
      7      -9.6263      2.00000
      8      -7.9031      2.00000
      9      -6.5803      2.00000
     10      -6.2626      2.00000
     11      -5.3708      2.00000
     12      -5.2418      2.00000
     13      -3.7668      2.00000
     14      -3.5790      2.00000
     15      -2.4770      2.00000
     16      -1.5797      2.00000
     17       0.6750      2.00000
     18       2.0871      2.00000
     19       2.2443      2.00000
     20       3.1770      2.00000
     21       9.9754      0.00000
     22      10.3629      0.00000
     23      10.7671      0.00000
     24      11.1716      0.00000
     25      11.8139      0.00000
     26      12.6744      0.00000
     27      15.1206      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.4933      2.00000
      2     -17.0803      2.00000
      3     -16.0051      2.00000
      4     -15.3365      2.00000
      5     -11.2010      2.00000
      6     -10.7537      2.00000
      7      -9.6037      2.00000
      8      -7.5010      2.00000
      9      -6.3115      2.00000
     10      -5.0342      2.00000
     11      -4.8830      2.00000
     12      -4.3883      2.00000
     13      -4.0792      2.00000
     14      -3.9445      2.00000
     15      -3.1202      2.00000
     16      -1.9595      2.00000
     17       0.9473      2.00000
     18       1.5269      2.00000
     19       1.6388      2.00000
     20       2.8793      2.00000
     21      10.1311      0.00000
     22      11.0024      0.00000
     23      11.9660      0.00000
     24      12.3000      0.00000
     25      12.7099      0.00000
     26      12.8221      0.00000
     27      14.0268      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.1642      2.00000
      2     -19.1636      2.00000
      3     -15.3295      2.00000
      4     -15.3279      2.00000
      5     -11.9298      2.00000
      6     -11.9276      2.00000
      7      -6.8134      2.00000
      8      -6.8108      2.00000
      9      -6.0815      2.00000
     10      -6.0801      2.00000
     11      -4.9061      2.00000
     12      -4.9055      2.00000
     13      -3.2192      2.00000
     14      -3.2179      2.00000
     15      -2.9815      2.00000
     16      -2.9806      2.00000
     17       0.9811      2.00000
     18       0.9859      2.00000
     19       1.9289      2.00000
     20       1.9302      2.00000
     21      11.1978      0.00000
     22      11.2005      0.00000
     23      11.7172      0.00000
     24      11.7187      0.00000
     25      13.4034      0.00000
     26      13.4043      0.00000
     27      13.8175      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.5830      2.00000
      2     -17.9084      2.00000
      3     -15.0483      2.00000
      4     -14.3618      2.00000
      5     -11.6848      2.00000
      6     -11.3723      2.00000
      7      -7.9490      2.00000
      8      -7.6823      2.00000
      9      -7.5753      2.00000
     10      -6.7955      2.00000
     11      -5.0917      2.00000
     12      -4.1496      2.00000
     13      -3.9479      2.00000
     14      -3.2387      2.00000
     15      -3.0415      2.00000
     16      -1.4347      2.00000
     17       0.5719      2.00000
     18       1.8237      2.00000
     19       2.0069      2.00000
     20       2.9325      2.00000
     21       9.9184      0.00000
     22      10.7368      0.00000
     23      11.2845      0.00000
     24      11.6625      0.00000
     25      12.2268      0.00000
     26      13.0328      0.00000
     27      14.1197      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1459      2.00000
      2     -17.4776      2.00000
      3     -16.7418      2.00000
      4     -14.8993      2.00000
      5     -11.7032      2.00000
      6      -9.8088      2.00000
      7      -9.1916      2.00000
      8      -7.0672      2.00000
      9      -6.5804      2.00000
     10      -5.8375      2.00000
     11      -5.6133      2.00000
     12      -4.0155      2.00000
     13      -3.8677      2.00000
     14      -3.2183      2.00000
     15      -2.9546      2.00000
     16      -1.9903      2.00000
     17       0.8075      2.00000
     18       1.4421      2.00000
     19       1.5613      2.00000
     20       2.3416      2.00000
     21      10.0434      0.00000
     22      11.2616      0.00000
     23      11.8804      0.00000
     24      12.4877      0.00000
     25      12.7001      0.00000
     26      13.2922      0.00000
     27      13.7497      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.8269      2.00000
      2     -18.7962      2.00000
      3     -16.3481      2.00000
      4     -16.3141      2.00000
      5     -10.9678      2.00000
      6     -10.8489      2.00000
      7      -7.7233      2.00000
      8      -7.5899      2.00000
      9      -5.5435      2.00000
     10      -5.2860      2.00000
     11      -4.6866      2.00000
     12      -4.5224      2.00000
     13      -3.2384      2.00000
     14      -3.1974      2.00000
     15      -3.1124      2.00000
     16      -2.9818      2.00000
     17       0.6949      2.00000
     18       1.0527      2.00000
     19       1.1193      2.00000
     20       1.7134      2.00000
     21      10.9383      0.00000
     22      11.0379      0.00000
     23      11.7873      0.00000
     24      12.0955      0.00000
     25      12.9811      0.00000
     26      13.4716      0.00000
     27      14.0498      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1222      2.00000
      2     -17.5070      2.00000
      3     -16.7602      2.00000
      4     -14.9017      2.00000
      5     -11.7686      2.00000
      6      -9.7561      2.00000
      7      -9.1429      2.00000
      8      -6.8467      2.00000
      9      -6.7752      2.00000
     10      -5.8093      2.00000
     11      -5.6866      2.00000
     12      -3.9020      2.00000
     13      -3.8592      2.00000
     14      -3.0351      2.00000
     15      -3.0106      2.00000
     16      -1.9412      2.00000
     17       0.4932      2.00000
     18       1.1570      2.00000
     19       1.6076      2.00000
     20       2.5886      2.00000
     21      10.1264      0.00000
     22      11.3110      0.00000
     23      11.4834      0.00000
     24      12.0075      0.00000
     25      12.9048      0.00000
     26      13.0861      0.00000
     27      13.8017      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.5498      2.00000
      2     -19.5108      2.00000
      3     -14.3536      2.00000
      4     -14.3347      2.00000
      5     -11.6691      2.00000
      6     -11.6500      2.00000
      7      -8.4282      2.00000
      8      -8.2755      2.00000
      9      -6.2737      2.00000
     10      -6.0929      2.00000
     11      -5.0613      2.00000
     12      -5.0072      2.00000
     13      -3.8782      2.00000
     14      -3.3104      2.00000
     15      -2.0823      2.00000
     16      -1.8818      2.00000
     17       0.9471      2.00000
     18       1.2211      2.00000
     19       1.9287      2.00000
     20       2.2311      2.00000
     21      10.0970      0.00000
     22      11.2376      0.00000
     23      11.9524      0.00000
     24      12.1322      0.00000
     25      12.6291      0.00000
     26      12.8759      0.00000
     27      14.1633      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.1101      2.00000
      2     -19.0663      2.00000
      3     -15.8609      2.00000
      4     -15.8317      2.00000
      5     -10.7937      2.00000
      6     -10.6348      2.00000
      7      -7.5276      2.00000
      8      -7.4266      2.00000
      9      -6.8341      2.00000
     10      -6.7592      2.00000
     11      -4.6924      2.00000
     12      -4.4967      2.00000
     13      -3.6689      2.00000
     14      -3.1532      2.00000
     15      -2.1635      2.00000
     16      -2.1154      2.00000
     17       0.6732      2.00000
     18       0.8715      2.00000
     19       1.3204      2.00000
     20       1.8939      2.00000
     21      10.4535      0.00000
     22      11.0633      0.00000
     23      11.5301      0.00000
     24      12.3527      0.00000
     25      12.9533      0.00000
     26      13.3504      0.00000
     27      13.9422      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.8213      2.00000
      2     -17.8203      2.00000
      3     -17.7772      2.00000
      4     -17.7768      2.00000
      5      -9.3725      2.00000
      6      -9.3648      2.00000
      7      -9.1324      2.00000
      8      -9.1249      2.00000
      9      -4.4398      2.00000
     10      -4.4349      2.00000
     11      -4.3109      2.00000
     12      -4.3075      2.00000
     13      -3.3410      2.00000
     14      -3.3280      2.00000
     15      -3.2787      2.00000
     16      -3.2658      2.00000
     17       0.3728      2.00000
     18       0.3810      2.00000
     19       1.1001      2.00000
     20       1.1063      2.00000
     21      11.4915      0.00000
     22      11.5011      0.00000
     23      11.9893      0.00000
     24      11.9949      0.00000
     25      13.0054      0.00000
     26      13.0335      0.00000
     27      13.5009      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.611  12.768  -0.003   0.006  -0.002   0.008  -0.016   0.006
 12.768  16.960  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.955  -0.001   0.001   7.765   0.003  -0.002
  0.006   0.007  -0.001  -3.952  -0.000   0.003   7.759   0.001
 -0.002  -0.003   0.001  -0.000  -3.956  -0.002   0.001   7.767
  0.008   0.010   7.765   0.003  -0.002 -17.351  -0.007   0.003
 -0.016  -0.022   0.003   7.759   0.001  -0.007 -17.337  -0.004
  0.006   0.008  -0.002   0.001   7.767   0.003  -0.004 -17.354
 total augmentation occupancy for first ion, spin component:           1
  7.317  -3.235  -0.094   0.087  -0.002  -0.025   0.032  -0.006
 -3.235   1.525   0.097  -0.137   0.033   0.017  -0.025   0.006
 -0.094   0.097   1.530  -0.076   0.012   0.140   0.004  -0.003
  0.087  -0.137  -0.076   1.625  -0.056   0.004   0.130   0.002
 -0.002   0.033   0.012  -0.056   1.492  -0.003   0.002   0.139
 -0.025   0.017   0.140   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.025   0.004   0.130   0.002   0.001   0.012   0.001
 -0.006   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0035
    FORHF :  cpu time  148.9564: real time  149.6655
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.1159: real time    0.1162
    FORCOR:  cpu time    0.0978: real time    0.0981
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.93747

 E6    (eV) :    -1.0240
 E8    (eV) :    -0.9134
 % E8        : 47.15
    FORVDW:  cpu time    0.1412: real time    0.1420

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    89.73877    89.73877    89.73877
  Ewald     214.41855    43.12432 -1310.21941     0.05094     0.00078    -0.28324
  Hartree   616.14431   517.91934  -383.18658     0.01235     0.01339    -0.16434
  E(xc)    -131.25762  -131.44881  -132.25345     0.00036    -0.00011     0.00050
  Local   -1354.17133 -1093.77961  1119.90901    -0.05371    -0.01856     0.42821
  n-local   -71.46244   -74.57641   -82.92794     0.00026     0.00000    -0.00252
  augment     2.50241     2.90054     4.27088    -0.00026     0.00004     0.00022
  Kinetic   673.22009   685.50902   733.85885    -0.00932     0.00506     0.01192
  Fock      -37.05285   -37.23260   -37.47884    -0.00013     0.00010     0.00005
  vdW        -1.94730    -1.97997    -1.83027     0.00001    -0.00002    -0.00041
  -------------------------------------------------------------------------------------
  Total       0.13258     0.17460    -0.11899     0.00049     0.00068    -0.00961
  in kB       2.67590     3.52394    -2.40163     0.00991     0.01382    -0.19391
  external pressure =        1.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       79.38
      direct lattice vectors                 reciprocal lattice vectors
     3.980760839  0.000096008 -0.000576005     0.251223525  0.000002531  0.105504546
    -0.000071870  4.280174464  0.000068460     0.000009891  0.233633620  0.107301377
    -1.956665924 -2.139753473  4.659191896     0.000031058 -0.000003433  0.214640961

  length of vectors
     3.980760882  4.280174465  5.487727725     0.272478382  0.257095807  0.214640963


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.638E+01 -.347E+02 0.120E+03   0.814E+01 0.373E+02 -.125E+03   -.172E+01 -.243E+01 0.483E+01
   -.642E+01 0.348E+02 -.120E+03   0.818E+01 -.373E+02 0.125E+03   -.172E+01 0.243E+01 -.483E+01
   -.647E+01 -.347E+02 -.120E+03   0.823E+01 0.373E+02 0.125E+03   -.172E+01 -.243E+01 -.483E+01
   -.638E+01 0.348E+02 0.120E+03   0.813E+01 -.373E+02 -.125E+03   -.172E+01 0.243E+01 0.484E+01
   -.100E+02 -.236E+02 0.631E+02   0.116E+02 0.260E+02 -.687E+02   -.159E+01 -.233E+01 0.537E+01
   -.101E+02 0.236E+02 -.631E+02   0.118E+02 -.260E+02 0.688E+02   -.160E+01 0.232E+01 -.537E+01
   -.101E+02 -.236E+02 -.631E+02   0.117E+02 0.260E+02 0.688E+02   -.160E+01 -.232E+01 -.537E+01
   -.100E+02 0.236E+02 0.631E+02   0.116E+02 -.260E+02 -.687E+02   -.159E+01 0.232E+01 0.537E+01
   0.122E+02 -.396E+02 0.132E+03   -.199E+02 0.506E+02 -.150E+03   0.714E+01 -.102E+02 0.163E+02
   0.122E+02 0.396E+02 -.132E+03   -.199E+02 -.506E+02 0.150E+03   0.715E+01 0.102E+02 -.164E+02
   0.122E+02 -.395E+02 -.132E+03   -.199E+02 0.506E+02 0.150E+03   0.714E+01 -.102E+02 -.163E+02
   0.122E+02 0.396E+02 0.132E+03   -.199E+02 -.506E+02 -.150E+03   0.715E+01 0.102E+02 0.164E+02
 -----------------------------------------------------------------------------------------------
   -.170E+02 0.820E-02 -.515E-02   0.711E-14 0.284E-13 -.284E-13   0.153E+02 -.812E-02 0.506E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34154      1.71304      4.18576        -0.043760     -0.016782     -0.033384
      0.30803      0.32498      0.72372        -0.040991      0.017409      0.032142
      2.29832      1.71268      0.72324        -0.041539     -0.016845      0.032382
     -1.64886      0.32528      4.18531        -0.043533      0.017862     -0.030740
      0.63376      2.12937      3.22297        -0.026061     -0.010733     -0.039446
      0.60123     -0.09003      1.68698        -0.023588      0.007939      0.035583
      2.59090      2.12865      1.68622        -0.022165     -0.009907      0.038188
      2.62348     -0.08970      3.22109        -0.023364      0.007738     -0.033207
     -1.12174      1.66725      4.27105         0.065454      0.002308     -0.049907
      2.82545      0.37057      0.63851         0.067111     -0.000348      0.046256
      0.83507      1.66689      0.63778         0.067147      0.001756      0.050355
      0.86863      0.37099      4.27040         0.065290     -0.000398     -0.048222
 -----------------------------------------------------------------------------------
    total drift:                                0.002941      0.000068      0.000013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.08731648 eV

  energy  without entropy=      -97.08731648  energy(sigma->0) =      -97.08731648
  enthalpy is  TOTEN    =       -97.08726694 eV   P V=        0.00004955

 d Force = 0.4316379E-03[ 0.132E-03, 0.731E-03]  d Energy = 0.3891286E-03 0.425E-04
 d Force = 0.5688802E-01[ 0.566E-01, 0.571E-01]  d Ewald  =-0.1374859E+01 0.143E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1029: real time    0.1031


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0104: real time    0.0110
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0172: real time    0.0172
    ORTHCH:  cpu time    0.0147: real time    0.0147
    CHARGE:  cpu time    0.0697: real time    0.0699
 writing wavefunctions
     LOOP+:  cpu time 1424.0633: real time 1431.4372


--------------------------------------- Iteration     10(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.0965
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   97.7114: real time   98.3016
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0691: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   97.8834: real time   98.4755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2441504E-02  (-0.2821365E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4426592 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.74620867
  Ewald energy   TEWEN  =     -1053.94305149
  -Hartree energ DENC   =      -750.32825995
  -exchange      EXHF   =        92.48635736
  -V(xc)+E(xc)   XCENC  =       120.79763521
  PAW double counting   =      3699.19315852    -3708.89295512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.25435721
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14740440 eV

  energy without entropy =      -95.14740440  energy(sigma->0) =      -95.14740440
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.2119: real time   98.7887
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.3827: real time   98.9601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1959590E-02  (-0.1032433E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4427277 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.74620867
  Ewald energy   TEWEN  =     -1053.94305149
  -Hartree energ DENC   =      -749.72092879
  -exchange      EXHF   =        92.47687441
  -V(xc)+E(xc)   XCENC  =       120.78461761
  PAW double counting   =      3698.16991637    -3707.86781458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.84304581
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14936399 eV

  energy without entropy =      -95.14936399  energy(sigma->0) =      -95.14936399
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.0967
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.3320: real time   98.7610
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0692: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   98.5028: real time   98.9324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6392937E-03  (-0.2986030E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4430106 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.74620867
  Ewald energy   TEWEN  =     -1053.94305149
  -Hartree energ DENC   =      -749.49519844
  -exchange      EXHF   =        92.47557497
  -V(xc)+E(xc)   XCENC  =       120.78249107
  PAW double counting   =      3696.98058274    -3706.67870967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.06576076
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15000328 eV

  energy without entropy =      -95.15000328  energy(sigma->0) =      -95.15000328
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   97.9201: real time   98.6574
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0699: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   98.0914: real time   98.8292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1809637E-03  (-0.8771876E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4431356 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.74620867
  Ewald energy   TEWEN  =     -1053.94305149
  -Hartree energ DENC   =      -749.58251503
  -exchange      EXHF   =        92.47903230
  -V(xc)+E(xc)   XCENC  =       120.78700041
  PAW double counting   =      3696.30731173    -3706.00665244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.98537801
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15018424 eV

  energy without entropy =      -95.15018424  energy(sigma->0) =      -95.15018424
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0960
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.1504: real time   98.7553
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0693: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.3209: real time   98.9264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4567616E-04  (-0.2782757E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4430787 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.74620867
  Ewald energy   TEWEN  =     -1053.94305149
  -Hartree energ DENC   =      -749.68778508
  -exchange      EXHF   =        92.48097834
  -V(xc)+E(xc)   XCENC  =       120.78981154
  PAW double counting   =      3696.23564842    -3705.93557707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.88432286
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15022992 eV

  energy without entropy =      -95.15022992  energy(sigma->0) =      -95.15022992
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   98.0757: real time   98.6380
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0693: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   98.2466: real time   98.8093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1615225E-04  (-0.1700995E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4429938 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.74620867
  Ewald energy   TEWEN  =     -1053.94305149
  -Hartree energ DENC   =      -749.70529941
  -exchange      EXHF   =        92.48034261
  -V(xc)+E(xc)   XCENC  =       120.78924855
  PAW double counting   =      3696.46258498    -3706.16231906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.86582055
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15024607 eV

  energy without entropy =      -95.15024607  energy(sigma->0) =      -95.15024607
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   97.9190: real time   98.5177
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.0902: real time   98.6895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1116477E-04  (-0.8108990E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4429829 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.74620867
  Ewald energy   TEWEN  =     -1053.94305149
  -Hartree energ DENC   =      -749.67900919
  -exchange      EXHF   =        92.47919216
  -V(xc)+E(xc)   XCENC  =       120.78783574
  PAW double counting   =      3696.59172293    -3706.29112506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.88989061
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15025724 eV

  energy without entropy =      -95.15025724  energy(sigma->0) =      -95.15025724
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0958
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   97.8840: real time   98.4601
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0695: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.0551: real time   98.6316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5509863E-05  (-0.3474379E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4430105 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.74620867
  Ewald energy   TEWEN  =     -1053.94305149
  -Hartree energ DENC   =      -749.66803612
  -exchange      EXHF   =        92.47894378
  -V(xc)+E(xc)   XCENC  =       120.78748025
  PAW double counting   =      3696.56040352    -3706.25976054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.90031044
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15026275 eV

  energy without entropy =      -95.15026275  energy(sigma->0) =      -95.15026275
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0053: real time    0.0053
    TRIAL :  cpu time   98.2335: real time   98.6722
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0681: real time    0.0719
    --------------------------------------------
      LOOP:  cpu time   98.4032: real time   98.8460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2441809E-05  (-0.1391412E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4430277 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.74620867
  Ewald energy   TEWEN  =     -1053.94305149
  -Hartree energ DENC   =      -749.67366787
  -exchange      EXHF   =        92.47923468
  -V(xc)+E(xc)   XCENC  =       120.78780737
  PAW double counting   =      3696.50992489    -3706.20938544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.89519562
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15026519 eV

  energy without entropy =      -95.15026519  energy(sigma->0) =      -95.15026519
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0050: real time    0.0051
    TRIAL :  cpu time   97.4890: real time   98.2261
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   97.8094: real time   98.2331
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time  195.4699: real time  196.6311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9992884E-06  (-0.5758101E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4430266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.74620867
  Ewald energy   TEWEN  =     -1053.94305149
  -Hartree energ DENC   =      -749.67937268
  -exchange      EXHF   =        92.47946765
  -V(xc)+E(xc)   XCENC  =       120.78806477
  PAW double counting   =      3696.50869989    -3706.20822289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.88990641
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15026619 eV

  energy without entropy =      -95.15026619  energy(sigma->0) =      -95.15026619
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8103


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -49.0338       2 -49.0339       3 -49.0341       4 -49.0336       5 -30.3833
       6 -30.3822       7 -30.3824       8 -30.3821       9 -60.8785      10 -60.8792
      11 -60.8786      12 -60.8791
 
 
 
 E-fermi :   3.3261     XC(G=0):  -8.3797     alpha+bet :-10.8207


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.9861      2.00000
      2     -16.2182      2.00000
      3     -15.5075      2.00000
      4     -15.3079      2.00000
      5     -11.8182      2.00000
      6     -10.0659      2.00000
      7      -9.3608      2.00000
      8      -7.6996      2.00000
      9      -7.2564      2.00000
     10      -6.3240      2.00000
     11      -5.6429      2.00000
     12      -5.0117      2.00000
     13      -4.3854      2.00000
     14      -3.6298      2.00000
     15      -2.3142      2.00000
     16      -1.4992      2.00000
     17       1.1625      2.00000
     18       2.0136      2.00000
     19       2.8143      2.00000
     20       3.0530      2.00000
     21      10.1978      0.00000
     22      10.9189      0.00000
     23      11.1274      0.00000
     24      12.1777      0.00000
     25      12.7800      0.00000
     26      12.7986      0.00000
     27      14.0149      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.5215      2.00000
      2     -17.0515      2.00000
      3     -15.9217      2.00000
      4     -15.3244      2.00000
      5     -11.2641      2.00000
      6     -10.6923      2.00000
      7      -9.6314      2.00000
      8      -7.1984      2.00000
      9      -6.7035      2.00000
     10      -5.1473      2.00000
     11      -4.9635      2.00000
     12      -4.4865      2.00000
     13      -4.2276      2.00000
     14      -3.8056      2.00000
     15      -3.0575      2.00000
     16      -2.2041      2.00000
     17       1.4515      2.00000
     18       1.4896      2.00000
     19       2.0997      2.00000
     20       2.5880      2.00000
     21      10.4113      0.00000
     22      11.7676      0.00000
     23      12.0681      0.00000
     24      12.2095      0.00000
     25      13.0235      0.00000
     26      13.1098      0.00000
     27      13.5983      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.1603      2.00000
      2     -19.1597      2.00000
      3     -15.3269      2.00000
      4     -15.3256      2.00000
      5     -11.9200      2.00000
      6     -11.9178      2.00000
      7      -6.8302      2.00000
      8      -6.8284      2.00000
      9      -6.0619      2.00000
     10      -6.0609      2.00000
     11      -4.9095      2.00000
     12      -4.9089      2.00000
     13      -3.2260      2.00000
     14      -3.2250      2.00000
     15      -2.9812      2.00000
     16      -2.9808      2.00000
     17       0.9655      2.00000
     18       0.9696      2.00000
     19       1.9481      2.00000
     20       1.9492      2.00000
     21      11.2260      0.00000
     22      11.2271      0.00000
     23      11.7193      0.00000
     24      11.7207      0.00000
     25      13.4135      0.00000
     26      13.4145      0.00000
     27      13.8318      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.6117      2.00000
      2     -17.8597      2.00000
      3     -15.0257      2.00000
      4     -14.3098      2.00000
      5     -11.7089      2.00000
      6     -11.3001      2.00000
      7      -7.9510      2.00000
      8      -7.7836      2.00000
      9      -7.6742      2.00000
     10      -6.6273      2.00000
     11      -5.6023      2.00000
     12      -4.0941      2.00000
     13      -3.9762      2.00000
     14      -3.1308      2.00000
     15      -3.0544      2.00000
     16      -1.4870      2.00000
     17       0.8556      2.00000
     18       1.9036      2.00000
     19       2.3625      2.00000
     20       2.6551      2.00000
     21       9.6184      0.00000
     22      11.0490      0.00000
     23      11.8574      0.00000
     24      12.1428      0.00000
     25      12.4755      0.00000
     26      13.0061      0.00000
     27      13.4726      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1409      2.00000
      2     -17.4729      2.00000
      3     -16.7397      2.00000
      4     -14.8978      2.00000
      5     -11.6941      2.00000
      6      -9.8138      2.00000
      7      -9.1819      2.00000
      8      -7.0693      2.00000
      9      -6.5735      2.00000
     10      -5.8497      2.00000
     11      -5.6107      2.00000
     12      -4.0182      2.00000
     13      -3.8547      2.00000
     14      -3.2194      2.00000
     15      -2.9563      2.00000
     16      -1.9941      2.00000
     17       0.8164      2.00000
     18       1.4338      2.00000
     19       1.5447      2.00000
     20       2.3640      2.00000
     21      10.0418      0.00000
     22      11.2706      0.00000
     23      11.8885      0.00000
     24      12.4965      0.00000
     25      12.7178      0.00000
     26      13.2651      0.00000
     27      13.7383      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.8229      2.00000
      2     -18.7921      2.00000
      3     -16.3447      2.00000
      4     -16.3104      2.00000
      5     -10.9609      2.00000
      6     -10.8398      2.00000
      7      -7.7321      2.00000
      8      -7.6003      2.00000
      9      -5.5322      2.00000
     10      -5.2691      2.00000
     11      -4.6926      2.00000
     12      -4.5226      2.00000
     13      -3.2381      2.00000
     14      -3.2004      2.00000
     15      -3.1180      2.00000
     16      -2.9862      2.00000
     17       0.6858      2.00000
     18       1.0470      2.00000
     19       1.1304      2.00000
     20       1.7288      2.00000
     21      10.9538      0.00000
     22      11.0345      0.00000
     23      11.7797      0.00000
     24      12.0878      0.00000
     25      13.0020      0.00000
     26      13.4687      0.00000
     27      14.0473      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1643      2.00000
      2     -17.4437      2.00000
      3     -16.7210      2.00000
      4     -14.8962      2.00000
      5     -11.6247      2.00000
      6      -9.8681      2.00000
      7      -9.2286      2.00000
      8      -7.1958      2.00000
      9      -6.4265      2.00000
     10      -5.9133      2.00000
     11      -5.5524      2.00000
     12      -4.0961      2.00000
     13      -3.8808      2.00000
     14      -3.3830      2.00000
     15      -2.9449      2.00000
     16      -2.0389      2.00000
     17       1.1671      2.00000
     18       1.5097      2.00000
     19       1.9159      2.00000
     20       1.9395      2.00000
     21       9.8231      0.00000
     22      11.6552      0.00000
     23      11.7990      0.00000
     24      12.7836      0.00000
     25      12.8060      0.00000
     26      13.3131      0.00000
     27      13.7405      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.5447      2.00000
      2     -19.5052      2.00000
      3     -14.3534      2.00000
      4     -14.3334      2.00000
      5     -11.6677      2.00000
      6     -11.6504      2.00000
      7      -8.4245      2.00000
      8      -8.2688      2.00000
      9      -6.2710      2.00000
     10      -6.0898      2.00000
     11      -5.0605      2.00000
     12      -5.0057      2.00000
     13      -3.8769      2.00000
     14      -3.3091      2.00000
     15      -2.0797      2.00000
     16      -1.8814      2.00000
     17       0.9479      2.00000
     18       1.2198      2.00000
     19       1.9290      2.00000
     20       2.2336      2.00000
     21      10.1013      0.00000
     22      11.2361      0.00000
     23      11.9507      0.00000
     24      12.1304      0.00000
     25      12.6224      0.00000
     26      12.8710      0.00000
     27      14.1672      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.1053      2.00000
      2     -19.0611      2.00000
      3     -15.8585      2.00000
      4     -15.8293      2.00000
      5     -10.7929      2.00000
      6     -10.6334      2.00000
      7      -7.5269      2.00000
      8      -7.4253      2.00000
      9      -6.8313      2.00000
     10      -6.7561      2.00000
     11      -4.6906      2.00000
     12      -4.4931      2.00000
     13      -3.6662      2.00000
     14      -3.1509      2.00000
     15      -2.1634      2.00000
     16      -2.1151      2.00000
     17       0.6749      2.00000
     18       0.8713      2.00000
     19       1.3197      2.00000
     20       1.8952      2.00000
     21      10.4582      0.00000
     22      11.0613      0.00000
     23      11.5300      0.00000
     24      12.3563      0.00000
     25      12.9491      0.00000
     26      13.3452      0.00000
     27      13.9372      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.8173      2.00000
      2     -17.8165      2.00000
      3     -17.7731      2.00000
      4     -17.7725      2.00000
      5      -9.3714      2.00000
      6      -9.3644      2.00000
      7      -9.1296      2.00000
      8      -9.1235      2.00000
      9      -4.4381      2.00000
     10      -4.4334      2.00000
     11      -4.3104      2.00000
     12      -4.3068      2.00000
     13      -3.3388      2.00000
     14      -3.3260      2.00000
     15      -3.2779      2.00000
     16      -3.2641      2.00000
     17       0.3744      2.00000
     18       0.3813      2.00000
     19       1.1015      2.00000
     20       1.1077      2.00000
     21      11.4943      0.00000
     22      11.5049      0.00000
     23      11.9889      0.00000
     24      11.9926      0.00000
     25      13.0039      0.00000
     26      13.0331      0.00000
     27      13.4919      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.9617      2.00000
      2     -16.2812      2.00000
      3     -15.5228      2.00000
      4     -15.3233      2.00000
      5     -11.8178      2.00000
      6     -10.0196      2.00000
      7      -9.5010      2.00000
      8      -7.8422      2.00000
      9      -6.8748      2.00000
     10      -6.2940      2.00000
     11      -5.4525      2.00000
     12      -5.2198      2.00000
     13      -4.0330      2.00000
     14      -3.6040      2.00000
     15      -2.3756      2.00000
     16      -1.5401      2.00000
     17       0.8994      2.00000
     18       1.9976      2.00000
     19       2.4569      2.00000
     20       3.2518      2.00000
     21      10.1803      0.00000
     22      10.6613      0.00000
     23      10.9604      0.00000
     24      11.2499      0.00000
     25      12.3310      0.00000
     26      12.7486      0.00000
     27      14.7823      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4877      2.00000
      2     -17.0777      2.00000
      3     -16.0012      2.00000
      4     -15.3362      2.00000
      5     -11.1909      2.00000
      6     -10.7479      2.00000
      7      -9.6078      2.00000
      8      -7.4959      2.00000
      9      -6.3121      2.00000
     10      -5.0380      2.00000
     11      -4.8827      2.00000
     12      -4.3968      2.00000
     13      -4.0681      2.00000
     14      -3.9446      2.00000
     15      -3.1157      2.00000
     16      -1.9622      2.00000
     17       0.9517      2.00000
     18       1.5114      2.00000
     19       1.6315      2.00000
     20       2.8986      2.00000
     21      10.1440      0.00000
     22      11.0080      0.00000
     23      11.9695      0.00000
     24      12.3056      0.00000
     25      12.7217      0.00000
     26      12.8151      0.00000
     27      14.0541      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.1812      2.00000
      2     -19.1373      2.00000
      3     -15.3543      2.00000
      4     -15.3010      2.00000
      5     -11.9549      2.00000
      6     -11.8852      2.00000
      7      -6.8337      2.00000
      8      -6.7906      2.00000
      9      -6.3047      2.00000
     10      -5.7831      2.00000
     11      -5.1183      2.00000
     12      -4.7605      2.00000
     13      -3.2322      2.00000
     14      -3.2139      2.00000
     15      -3.0271      2.00000
     16      -2.9373      2.00000
     17       0.6984      2.00000
     18       1.3692      2.00000
     19       1.5219      2.00000
     20       2.2903      2.00000
     21      10.6438      0.00000
     22      11.5926      0.00000
     23      11.6493      0.00000
     24      11.8528      0.00000
     25      13.3380      0.00000
     26      13.4602      0.00000
     27      13.6665      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.5211      2.00000
      2     -17.0505      2.00000
      3     -15.9228      2.00000
      4     -15.3249      2.00000
      5     -11.2675      2.00000
      6     -10.6948      2.00000
      7      -9.6310      2.00000
      8      -7.2058      2.00000
      9      -6.6926      2.00000
     10      -5.1351      2.00000
     11      -4.9702      2.00000
     12      -4.4792      2.00000
     13      -4.2330      2.00000
     14      -3.8067      2.00000
     15      -3.0553      2.00000
     16      -2.2018      2.00000
     17       1.4465      2.00000
     18       1.4930      2.00000
     19       2.1168      2.00000
     20       2.5727      2.00000
     21      10.4103      0.00000
     22      11.7476      0.00000
     23      12.0451      0.00000
     24      12.2117      0.00000
     25      13.0210      0.00000
     26      13.1011      0.00000
     27      13.5748      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5768      2.00000
      2     -17.9043      2.00000
      3     -15.0459      2.00000
      4     -14.3628      2.00000
      5     -11.6868      2.00000
      6     -11.3673      2.00000
      7      -7.9453      2.00000
      8      -7.6808      2.00000
      9      -7.5683      2.00000
     10      -6.7943      2.00000
     11      -5.0890      2.00000
     12      -4.1516      2.00000
     13      -3.9443      2.00000
     14      -3.2351      2.00000
     15      -3.0398      2.00000
     16      -1.4334      2.00000
     17       0.5715      2.00000
     18       1.8207      2.00000
     19       2.0055      2.00000
     20       2.9375      2.00000
     21       9.9228      0.00000
     22      10.7350      0.00000
     23      11.2753      0.00000
     24      11.6625      0.00000
     25      12.2242      0.00000
     26      13.0373      0.00000
     27      14.1221      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1163      2.00000
      2     -17.5033      2.00000
      3     -16.7568      2.00000
      4     -14.9017      2.00000
      5     -11.7641      2.00000
      6      -9.7589      2.00000
      7      -9.1390      2.00000
      8      -6.8412      2.00000
      9      -6.7724      2.00000
     10      -5.8082      2.00000
     11      -5.6871      2.00000
     12      -3.8995      2.00000
     13      -3.8568      2.00000
     14      -3.0365      2.00000
     15      -3.0063      2.00000
     16      -1.9393      2.00000
     17       0.4939      2.00000
     18       1.1559      2.00000
     19       1.6050      2.00000
     20       2.5924      2.00000
     21      10.1334      0.00000
     22      11.3084      0.00000
     23      11.4807      0.00000
     24      12.0061      0.00000
     25      12.9004      0.00000
     26      13.0826      0.00000
     27      13.8044      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8221      2.00000
      2     -18.7912      2.00000
      3     -16.3458      2.00000
      4     -16.3115      2.00000
      5     -10.9651      2.00000
      6     -10.8442      2.00000
      7      -7.7241      2.00000
      8      -7.5918      2.00000
      9      -5.5405      2.00000
     10      -5.2822      2.00000
     11      -4.6856      2.00000
     12      -4.5200      2.00000
     13      -3.2361      2.00000
     14      -3.1987      2.00000
     15      -3.1127      2.00000
     16      -2.9783      2.00000
     17       0.6949      2.00000
     18       1.0543      2.00000
     19       1.1194      2.00000
     20       1.7147      2.00000
     21      10.9416      0.00000
     22      11.0401      0.00000
     23      11.7844      0.00000
     24      12.0935      0.00000
     25      12.9829      0.00000
     26      13.4736      0.00000
     27      14.0491      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1402      2.00000
      2     -17.4738      2.00000
      3     -16.7384      2.00000
      4     -14.8991      2.00000
      5     -11.6977      2.00000
      6      -9.8115      2.00000
      7      -9.1897      2.00000
      8      -7.0637      2.00000
      9      -6.5771      2.00000
     10      -5.8368      2.00000
     11      -5.6108      2.00000
     12      -4.0114      2.00000
     13      -3.8654      2.00000
     14      -3.2142      2.00000
     15      -2.9564      2.00000
     16      -1.9904      2.00000
     17       0.8073      2.00000
     18       1.4394      2.00000
     19       1.5621      2.00000
     20       2.3444      2.00000
     21      10.0460      0.00000
     22      11.2592      0.00000
     23      11.8809      0.00000
     24      12.4870      0.00000
     25      12.6999      0.00000
     26      13.2933      0.00000
     27      13.7469      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.5506      2.00000
      2     -19.4992      2.00000
      3     -14.3488      2.00000
      4     -14.3386      2.00000
      5     -11.7294      2.00000
      6     -11.5884      2.00000
      7      -8.4365      2.00000
      8      -8.2418      2.00000
      9      -6.2538      2.00000
     10      -6.1332      2.00000
     11      -5.1146      2.00000
     12      -4.9247      2.00000
     13      -3.9163      2.00000
     14      -3.3098      2.00000
     15      -2.1255      2.00000
     16      -1.8201      2.00000
     17       1.1235      2.00000
     18       1.1441      2.00000
     19       1.7175      2.00000
     20       2.3782      2.00000
     21      10.0258      0.00000
     22      11.3618      0.00000
     23      11.7608      0.00000
     24      12.2194      0.00000
     25      12.3512      0.00000
     26      13.1670      0.00000
     27      13.9133      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.1054      2.00000
      2     -19.0610      2.00000
      3     -15.8583      2.00000
      4     -15.8295      2.00000
      5     -10.7959      2.00000
      6     -10.6304      2.00000
      7      -7.5217      2.00000
      8      -7.4302      2.00000
      9      -6.8306      2.00000
     10      -6.7574      2.00000
     11      -4.6936      2.00000
     12      -4.4878      2.00000
     13      -3.6726      2.00000
     14      -3.1468      2.00000
     15      -2.1615      2.00000
     16      -2.1168      2.00000
     17       0.6685      2.00000
     18       0.8795      2.00000
     19       1.3282      2.00000
     20       1.8847      2.00000
     21      10.4566      0.00000
     22      11.0663      0.00000
     23      11.5235      0.00000
     24      12.3591      0.00000
     25      12.9419      0.00000
     26      13.3511      0.00000
     27      13.9740      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.8124      2.00000
      2     -17.8120      2.00000
      3     -17.7779      2.00000
      4     -17.7774      2.00000
      5      -9.2735      2.00000
      6      -9.2731      2.00000
      7      -9.2267      2.00000
      8      -9.2260      2.00000
      9      -4.4340      2.00000
     10      -4.4338      2.00000
     11      -4.3073      2.00000
     12      -4.3070      2.00000
     13      -3.3141      2.00000
     14      -3.3134      2.00000
     15      -3.2876      2.00000
     16      -3.2866      2.00000
     17       0.6133      2.00000
     18       0.6147      2.00000
     19       0.8426      2.00000
     20       0.8429      2.00000
     21      11.5976      0.00000
     22      11.5989      0.00000
     23      11.9900      0.00000
     24      11.9914      0.00000
     25      13.2022      0.00000
     26      13.2046      0.00000
     27      13.3492      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.1055      2.00000
      2     -19.0609      2.00000
      3     -15.8584      2.00000
      4     -15.8295      2.00000
      5     -10.7957      2.00000
      6     -10.6304      2.00000
      7      -7.5216      2.00000
      8      -7.4306      2.00000
      9      -6.8308      2.00000
     10      -6.7571      2.00000
     11      -4.6930      2.00000
     12      -4.4880      2.00000
     13      -3.6728      2.00000
     14      -3.1468      2.00000
     15      -2.1610      2.00000
     16      -2.1176      2.00000
     17       0.6686      2.00000
     18       0.8793      2.00000
     19       1.3275      2.00000
     20       1.8858      2.00000
     21      10.4561      0.00000
     22      11.0664      0.00000
     23      11.5239      0.00000
     24      12.3581      0.00000
     25      12.9410      0.00000
     26      13.3524      0.00000
     27      13.9372      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.6117      2.00000
      2     -17.8597      2.00000
      3     -15.0257      2.00000
      4     -14.3098      2.00000
      5     -11.7090      2.00000
      6     -11.3002      2.00000
      7      -7.9503      2.00000
      8      -7.7839      2.00000
      9      -7.6745      2.00000
     10      -6.6274      2.00000
     11      -5.6023      2.00000
     12      -4.0940      2.00000
     13      -3.9763      2.00000
     14      -3.1304      2.00000
     15      -3.0545      2.00000
     16      -1.4871      2.00000
     17       0.8557      2.00000
     18       1.9038      2.00000
     19       2.3624      2.00000
     20       2.6549      2.00000
     21       9.6185      0.00000
     22      11.0498      0.00000
     23      11.8564      0.00000
     24      12.1422      0.00000
     25      12.4750      0.00000
     26      13.0069      0.00000
     27      13.4725      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1409      2.00000
      2     -17.4729      2.00000
      3     -16.7398      2.00000
      4     -14.8977      2.00000
      5     -11.6939      2.00000
      6      -9.8138      2.00000
      7      -9.1825      2.00000
      8      -7.0696      2.00000
      9      -6.5737      2.00000
     10      -5.8494      2.00000
     11      -5.6103      2.00000
     12      -4.0173      2.00000
     13      -3.8543      2.00000
     14      -3.2201      2.00000
     15      -2.9559      2.00000
     16      -1.9948      2.00000
     17       0.8157      2.00000
     18       1.4347      2.00000
     19       1.5440      2.00000
     20       2.3643      2.00000
     21      10.0416      0.00000
     22      11.2705      0.00000
     23      11.8884      0.00000
     24      12.4962      0.00000
     25      12.7187      0.00000
     26      13.2649      0.00000
     27      13.7473      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8230      2.00000
      2     -18.7921      2.00000
      3     -16.3447      2.00000
      4     -16.3105      2.00000
      5     -10.9603      2.00000
      6     -10.8405      2.00000
      7      -7.7326      2.00000
      8      -7.5997      2.00000
      9      -5.5321      2.00000
     10      -5.2690      2.00000
     11      -4.6925      2.00000
     12      -4.5228      2.00000
     13      -3.2382      2.00000
     14      -3.2010      2.00000
     15      -3.1181      2.00000
     16      -2.9853      2.00000
     17       0.6852      2.00000
     18       1.0477      2.00000
     19       1.1298      2.00000
     20       1.7293      2.00000
     21      10.9539      0.00000
     22      11.0347      0.00000
     23      11.7798      0.00000
     24      12.0873      0.00000
     25      13.0009      0.00000
     26      13.4691      0.00000
     27      14.0486      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1643      2.00000
      2     -17.4436      2.00000
      3     -16.7209      2.00000
      4     -14.8963      2.00000
      5     -11.6250      2.00000
      6      -9.8682      2.00000
      7      -9.2279      2.00000
      8      -7.1955      2.00000
      9      -6.4261      2.00000
     10      -5.9131      2.00000
     11      -5.5535      2.00000
     12      -4.0976      2.00000
     13      -3.8809      2.00000
     14      -3.3823      2.00000
     15      -2.9445      2.00000
     16      -2.0385      2.00000
     17       1.1678      2.00000
     18       1.5091      2.00000
     19       1.9165      2.00000
     20       1.9390      2.00000
     21       9.8234      0.00000
     22      11.6558      0.00000
     23      11.7993      0.00000
     24      12.7827      0.00000
     25      12.8042      0.00000
     26      13.3131      0.00000
     27      13.7327      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.9368      2.00000
      2     -16.3443      2.00000
      3     -15.5379      2.00000
      4     -15.3384      2.00000
      5     -11.8177      2.00000
      6      -9.9730      2.00000
      7      -9.6227      2.00000
      8      -7.9023      2.00000
      9      -6.5739      2.00000
     10      -6.2629      2.00000
     11      -5.3723      2.00000
     12      -5.2376      2.00000
     13      -3.7637      2.00000
     14      -3.5747      2.00000
     15      -2.4697      2.00000
     16      -1.5842      2.00000
     17       0.6737      2.00000
     18       2.0869      2.00000
     19       2.2381      2.00000
     20       3.1840      2.00000
     21       9.9793      0.00000
     22      10.3636      0.00000
     23      10.7562      0.00000
     24      11.1706      0.00000
     25      11.8086      0.00000
     26      12.6801      0.00000
     27      15.1265      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.4872      2.00000
      2     -17.0767      2.00000
      3     -16.0023      2.00000
      4     -15.3368      2.00000
      5     -11.1944      2.00000
      6     -10.7504      2.00000
      7      -9.6074      2.00000
      8      -7.4981      2.00000
      9      -6.3067      2.00000
     10      -5.0306      2.00000
     11      -4.8819      2.00000
     12      -4.3878      2.00000
     13      -4.0772      2.00000
     14      -3.9472      2.00000
     15      -3.1129      2.00000
     16      -1.9599      2.00000
     17       0.9466      2.00000
     18       1.5275      2.00000
     19       1.6348      2.00000
     20       2.8836      2.00000
     21      10.1362      0.00000
     22      11.0022      0.00000
     23      11.9611      0.00000
     24      12.2946      0.00000
     25      12.7145      0.00000
     26      12.8164      0.00000
     27      14.0253      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.1591      2.00000
      2     -19.1585      2.00000
      3     -15.3288      2.00000
      4     -15.3274      2.00000
      5     -11.9240      2.00000
      6     -11.9219      2.00000
      7      -6.8176      2.00000
      8      -6.8152      2.00000
      9      -6.0781      2.00000
     10      -6.0769      2.00000
     11      -4.9011      2.00000
     12      -4.9005      2.00000
     13      -3.2151      2.00000
     14      -3.2138      2.00000
     15      -2.9839      2.00000
     16      -2.9831      2.00000
     17       0.9815      2.00000
     18       0.9860      2.00000
     19       1.9296      2.00000
     20       1.9308      2.00000
     21      11.2012      0.00000
     22      11.2036      0.00000
     23      11.7156      0.00000
     24      11.7171      0.00000
     25      13.4038      0.00000
     26      13.4043      0.00000
     27      13.8203      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.5768      2.00000
      2     -17.9043      2.00000
      3     -15.0459      2.00000
      4     -14.3628      2.00000
      5     -11.6869      2.00000
      6     -11.3674      2.00000
      7      -7.9449      2.00000
      8      -7.6805      2.00000
      9      -7.5689      2.00000
     10      -6.7944      2.00000
     11      -5.0890      2.00000
     12      -4.1518      2.00000
     13      -3.9441      2.00000
     14      -3.2347      2.00000
     15      -3.0398      2.00000
     16      -1.4335      2.00000
     17       0.5716      2.00000
     18       1.8209      2.00000
     19       2.0053      2.00000
     20       2.9373      2.00000
     21       9.9228      0.00000
     22      10.7357      0.00000
     23      11.2753      0.00000
     24      11.6616      0.00000
     25      12.2236      0.00000
     26      13.0375      0.00000
     27      14.1223      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1402      2.00000
      2     -17.4737      2.00000
      3     -16.7383      2.00000
      4     -14.8992      2.00000
      5     -11.6981      2.00000
      6      -9.8117      2.00000
      7      -9.1888      2.00000
      8      -7.0635      2.00000
      9      -6.5770      2.00000
     10      -5.8362      2.00000
     11      -5.6121      2.00000
     12      -4.0125      2.00000
     13      -3.8651      2.00000
     14      -3.2145      2.00000
     15      -2.9556      2.00000
     16      -1.9896      2.00000
     17       0.8082      2.00000
     18       1.4390      2.00000
     19       1.5625      2.00000
     20       2.3436      2.00000
     21      10.0464      0.00000
     22      11.2599      0.00000
     23      11.8803      0.00000
     24      12.4863      0.00000
     25      12.6991      0.00000
     26      13.2932      0.00000
     27      13.7478      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.8222      2.00000
      2     -18.7912      2.00000
      3     -16.3458      2.00000
      4     -16.3115      2.00000
      5     -10.9645      2.00000
      6     -10.8449      2.00000
      7      -7.7248      2.00000
      8      -7.5911      2.00000
      9      -5.5403      2.00000
     10      -5.2824      2.00000
     11      -4.6853      2.00000
     12      -4.5204      2.00000
     13      -3.2368      2.00000
     14      -3.1992      2.00000
     15      -3.1123      2.00000
     16      -2.9776      2.00000
     17       0.6947      2.00000
     18       1.0534      2.00000
     19       1.1196      2.00000
     20       1.7158      2.00000
     21      10.9417      0.00000
     22      11.0405      0.00000
     23      11.7840      0.00000
     24      12.0930      0.00000
     25      12.9826      0.00000
     26      13.4731      0.00000
     27      14.0507      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1163      2.00000
      2     -17.5034      2.00000
      3     -16.7569      2.00000
      4     -14.9017      2.00000
      5     -11.7638      2.00000
      6      -9.7588      2.00000
      7      -9.1398      2.00000
      8      -6.8414      2.00000
      9      -6.7725      2.00000
     10      -5.8083      2.00000
     11      -5.6863      2.00000
     12      -3.8988      2.00000
     13      -3.8567      2.00000
     14      -3.0366      2.00000
     15      -3.0061      2.00000
     16      -1.9401      2.00000
     17       0.4929      2.00000
     18       1.1561      2.00000
     19       1.6051      2.00000
     20       2.5930      2.00000
     21      10.1325      0.00000
     22      11.3093      0.00000
     23      11.4808      0.00000
     24      12.0060      0.00000
     25      12.9015      0.00000
     26      13.0828      0.00000
     27      13.8033      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.5446      2.00000
      2     -19.5053      2.00000
      3     -14.3529      2.00000
      4     -14.3339      2.00000
      5     -11.6688      2.00000
      6     -11.6496      2.00000
      7      -8.4236      2.00000
      8      -8.2697      2.00000
      9      -6.2707      2.00000
     10      -6.0895      2.00000
     11      -5.0608      2.00000
     12      -5.0060      2.00000
     13      -3.8775      2.00000
     14      -3.3080      2.00000
     15      -2.0811      2.00000
     16      -1.8801      2.00000
     17       0.9467      2.00000
     18       1.2209      2.00000
     19       1.9295      2.00000
     20       2.2328      2.00000
     21      10.1013      0.00000
     22      11.2367      0.00000
     23      11.9525      0.00000
     24      12.1295      0.00000
     25      12.6210      0.00000
     26      12.8712      0.00000
     27      14.1682      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.1053      2.00000
      2     -19.0611      2.00000
      3     -15.8586      2.00000
      4     -15.8292      2.00000
      5     -10.7930      2.00000
      6     -10.6336      2.00000
      7      -7.5266      2.00000
      8      -7.4250      2.00000
      9      -6.8316      2.00000
     10      -6.7561      2.00000
     11      -4.6902      2.00000
     12      -4.4940      2.00000
     13      -3.6663      2.00000
     14      -3.1497      2.00000
     15      -2.1639      2.00000
     16      -2.1148      2.00000
     17       0.6736      2.00000
     18       0.8724      2.00000
     19       1.3192      2.00000
     20       1.8958      2.00000
     21      10.4577      0.00000
     22      11.0617      0.00000
     23      11.5300      0.00000
     24      12.3559      0.00000
     25      12.9480      0.00000
     26      13.3467      0.00000
     27      13.9432      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.8174      2.00000
      2     -17.8164      2.00000
      3     -17.7729      2.00000
      4     -17.7726      2.00000
      5      -9.3717      2.00000
      6      -9.3639      2.00000
      7      -9.1303      2.00000
      8      -9.1230      2.00000
      9      -4.4389      2.00000
     10      -4.4340      2.00000
     11      -4.3094      2.00000
     12      -4.3060      2.00000
     13      -3.3392      2.00000
     14      -3.3261      2.00000
     15      -3.2773      2.00000
     16      -3.2646      2.00000
     17       0.3726      2.00000
     18       0.3807      2.00000
     19       1.1028      2.00000
     20       1.1089      2.00000
     21      11.4949      0.00000
     22      11.5043      0.00000
     23      11.9879      0.00000
     24      11.9934      0.00000
     25      13.0048      0.00000
     26      13.0327      0.00000
     27      13.5019      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.611  12.768  -0.003   0.006  -0.002   0.008  -0.016   0.006
 12.768  16.960  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.955  -0.001   0.001   7.765   0.003  -0.002
  0.006   0.007  -0.001  -3.952  -0.000   0.003   7.759   0.001
 -0.002  -0.003   0.001  -0.000  -3.956  -0.002   0.001   7.767
  0.008   0.010   7.765   0.003  -0.002 -17.351  -0.007   0.003
 -0.016  -0.022   0.003   7.759   0.001  -0.007 -17.337  -0.004
  0.006   0.008  -0.002   0.001   7.767   0.003  -0.004 -17.354
 total augmentation occupancy for first ion, spin component:           1
  7.314  -3.233  -0.093   0.086  -0.004  -0.025   0.032  -0.006
 -3.233   1.524   0.096  -0.135   0.034   0.017  -0.024   0.006
 -0.093   0.096   1.529  -0.076   0.012   0.139   0.004  -0.003
  0.086  -0.135  -0.076   1.625  -0.056   0.004   0.130   0.002
 -0.004   0.034   0.012  -0.056   1.493  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.006   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0032: real time    0.0033
    FORHF :  cpu time  148.6660: real time  149.7419
    FORNL :  cpu time    0.0431: real time    0.0433
    STRESS:  cpu time    0.1160: real time    0.1167
    FORCOR:  cpu time    0.0980: real time    0.0984
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.93758

 E6    (eV) :    -1.0241
 E8    (eV) :    -0.9135
 % E8        : 47.14
    FORVDW:  cpu time    0.1450: real time    0.1455

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    89.74621    89.74621    89.74621
  Ewald     213.35374    41.14497 -1308.44406     0.04806     0.00452    -0.32089
  Hartree   614.92464   516.50084  -381.74568     0.01194     0.01511    -0.18613
  E(xc)    -131.24913  -131.44450  -132.24656     0.00034    -0.00010     0.00041
  Local   -1351.81770 -1090.45284  1116.65455    -0.05122    -0.02360     0.48558
  n-local   -71.43818   -74.55523   -82.92696     0.00033     0.00002    -0.00287
  augment     2.50090     2.90039     4.27215    -0.00024     0.00004     0.00028
  Kinetic   673.07135   685.46326   733.88016    -0.00927     0.00448     0.01667
  Fock      -37.05001   -37.22652   -37.47404    -0.00013     0.00009     0.00013
  vdW        -1.94735    -1.97997    -1.83142     0.00001    -0.00002    -0.00040
  -------------------------------------------------------------------------------------
  Total       0.09448     0.09661    -0.11567    -0.00019     0.00053    -0.00722
  in kB       1.90705     1.95013    -2.33474    -0.00386     0.01075    -0.14577
  external pressure =        0.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       79.37
      direct lattice vectors                 reciprocal lattice vectors
     3.981817391  0.000105758 -0.000664090     0.251159209  0.000001753  0.105568940
    -0.000061427  4.281069168  0.000075069     0.000011702  0.233584626  0.107360828
    -1.957293949 -2.140198305  4.656636242     0.000035818 -0.000003765  0.214760612

  length of vectors
     3.981817448  4.281069169  5.485955658     0.272444030  0.257076108  0.214760615


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.646E+01 -.346E+02 0.120E+03   0.823E+01 0.372E+02 -.125E+03   -.172E+01 -.243E+01 0.482E+01
   -.651E+01 0.347E+02 -.120E+03   0.828E+01 -.372E+02 0.125E+03   -.172E+01 0.243E+01 -.483E+01
   -.655E+01 -.347E+02 -.120E+03   0.832E+01 0.372E+02 0.125E+03   -.172E+01 -.243E+01 -.482E+01
   -.645E+01 0.347E+02 0.120E+03   0.822E+01 -.372E+02 -.125E+03   -.172E+01 0.243E+01 0.483E+01
   -.100E+02 -.237E+02 0.630E+02   0.116E+02 0.261E+02 -.687E+02   -.159E+01 -.233E+01 0.537E+01
   -.101E+02 0.236E+02 -.631E+02   0.117E+02 -.260E+02 0.687E+02   -.160E+01 0.232E+01 -.537E+01
   -.101E+02 -.236E+02 -.631E+02   0.117E+02 0.260E+02 0.687E+02   -.159E+01 -.233E+01 -.537E+01
   -.999E+01 0.236E+02 0.630E+02   0.116E+02 -.260E+02 -.686E+02   -.158E+01 0.232E+01 0.538E+01
   0.123E+02 -.395E+02 0.132E+03   -.200E+02 0.506E+02 -.150E+03   0.714E+01 -.102E+02 0.164E+02
   0.123E+02 0.395E+02 -.132E+03   -.199E+02 -.506E+02 0.150E+03   0.714E+01 0.102E+02 -.164E+02
   0.123E+02 -.395E+02 -.132E+03   -.200E+02 0.506E+02 0.150E+03   0.714E+01 -.102E+02 -.164E+02
   0.123E+02 0.396E+02 0.132E+03   -.199E+02 -.506E+02 -.150E+03   0.714E+01 0.102E+02 0.164E+02
 -----------------------------------------------------------------------------------------------
   -.170E+02 0.653E-02 -.333E-02   0.142E-13 0.711E-14 0.568E-13   0.153E+02 -.687E-02 0.347E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34158      1.71318      4.18340        -0.026244     -0.019233     -0.038079
      0.30819      0.32531      0.72328        -0.024171      0.019887      0.036965
      2.29901      1.71281      0.72278        -0.024537     -0.019181      0.037244
     -1.64934      0.32561      4.18306        -0.026267      0.020196     -0.035883
      0.63309      2.12955      3.22055        -0.017274     -0.008466     -0.040649
      0.60061     -0.08984      1.68655        -0.014056      0.005782      0.037560
      2.59085      2.12885      1.68580        -0.012740     -0.007747      0.039614
      2.62339     -0.08950      3.21878        -0.014715      0.005733     -0.035399
     -1.12148      1.66790      4.26797         0.039386     -0.010305     -0.029822
      2.82687      0.37038      0.63875         0.040828      0.012217      0.026712
      0.83597      1.66754      0.63815         0.040592     -0.010853      0.030140
      0.86942      0.37081      4.26731         0.039197      0.011970     -0.028404
 -----------------------------------------------------------------------------------
    total drift:                               -0.010896     -0.000313      0.000127


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.08784204 eV

  energy  without entropy=      -97.08784204  energy(sigma->0) =      -97.08784204
  enthalpy is  TOTEN    =       -97.08779250 eV   P V=        0.00004954

 d Force = 0.3978525E-03[ 0.318E-03, 0.478E-03]  d Energy = 0.5255634E-03-0.128E-03
 d Force = 0.4734239E+00[ 0.473E+00, 0.474E+00]  d Ewald  = 0.1268846E+01-0.795E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1022: real time    0.1026


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000526  1 .order   -0.000522   -0.000616   -0.000428
  (g-gl).g = 0.493E-03      g.g   = 0.509E-03  gl.gl    = 0.596E-03
 g(Force)  = 0.459E-03   g(Stress)= 0.502E-04 ortho     = 0.238E-04
 gamma     =   0.82653
 trial     =   1.16458
 opt step  =   3.81534  (harmonic =   3.81534) maximal distance =0.00243591
 next E    =   -97.088276   (d E  =  -0.00101)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0106: real time    0.0111
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0149: real time    0.0150
    CHARGE:  cpu time    0.0682: real time    0.0696
 writing wavefunctions
     LOOP+:  cpu time 1228.9135: real time 1236.2832


--------------------------------------- Iteration     11(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.0958
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.1865: real time   98.6927
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0688: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.3591: real time   98.8674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1456622E-01  (-0.1462422E-01)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4412160 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76328706
  Ewald energy   TEWEN  =     -1056.82359917
  -Hartree energ DENC   =      -748.43292151
  -exchange      EXHF   =        92.48253452
  -V(xc)+E(xc)   XCENC  =       120.79359016
  PAW double counting   =      3699.50357948    -3709.20103124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.26899789
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13569897 eV

  energy without entropy =      -95.13569897  energy(sigma->0) =      -95.13569897
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.0952: real time   98.8020
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0707
    --------------------------------------------
      LOOP:  cpu time   98.2661: real time   98.9745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1018798E-01  (-0.5410155E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4413922 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76328706
  Ewald energy   TEWEN  =     -1056.82359917
  -Hartree energ DENC   =      -747.05652679
  -exchange      EXHF   =        92.46091576
  -V(xc)+E(xc)   XCENC  =       120.76394518
  PAW double counting   =      3696.63622191    -3706.32943479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.60855573
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14588695 eV

  energy without entropy =      -95.14588695  energy(sigma->0) =      -95.14588695
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.0228: real time   98.5699
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0700: real time    0.0702
    --------------------------------------------
      LOOP:  cpu time   98.1942: real time   98.7418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3351328E-02  (-0.1554168E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4420530 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76328706
  Ewald energy   TEWEN  =     -1056.82359917
  -Hartree energ DENC   =      -746.54077148
  -exchange      EXHF   =        92.45789764
  -V(xc)+E(xc)   XCENC  =       120.75904004
  PAW double counting   =      3693.64712817    -3703.34091644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.11916373
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14923828 eV

  energy without entropy =      -95.14923828  energy(sigma->0) =      -95.14923828
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.2077: real time   98.6463
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.3785: real time   98.8178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9395233E-03  (-0.4558092E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4423433 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76328706
  Ewald energy   TEWEN  =     -1056.82359917
  -Hartree energ DENC   =      -746.73921397
  -exchange      EXHF   =        92.46581344
  -V(xc)+E(xc)   XCENC  =       120.76936019
  PAW double counting   =      3692.06306993    -3701.75966102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.93709388
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15017781 eV

  energy without entropy =      -95.15017781  energy(sigma->0) =      -95.15017781
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0054: real time    0.0054
    TRIAL :  cpu time   97.6458: real time   98.3707
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   97.8174: real time   98.5426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2356798E-03  (-0.1446512E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4422099 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76328706
  Ewald energy   TEWEN  =     -1056.82359917
  -Hartree energ DENC   =      -746.98015827
  -exchange      EXHF   =        92.47030340
  -V(xc)+E(xc)   XCENC  =       120.77583602
  PAW double counting   =      3691.91001342    -3701.60795542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.70600015
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15041348 eV

  energy without entropy =      -95.15041348  energy(sigma->0) =      -95.15041348
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0964
    SETDIJ:  cpu time    0.0046: real time    0.0047
    TRIAL :  cpu time   97.8660: real time   98.3722
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0700: real time    0.0705
    --------------------------------------------
      LOOP:  cpu time   98.0373: real time   98.5444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8426771E-04  (-0.9098292E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4420131 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76328706
  Ewald energy   TEWEN  =     -1056.82359917
  -Hartree energ DENC   =      -747.02075841
  -exchange      EXHF   =        92.46886706
  -V(xc)+E(xc)   XCENC  =       120.77456843
  PAW double counting   =      3692.43377988    -3702.13126563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.66323659
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15049775 eV

  energy without entropy =      -95.15049775  energy(sigma->0) =      -95.15049775
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   97.7159: real time   98.3858
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0695: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   97.8868: real time   98.5573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6052086E-04  (-0.4360797E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4419903 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76328706
  Ewald energy   TEWEN  =     -1056.82359917
  -Hartree energ DENC   =      -746.95971508
  -exchange      EXHF   =        92.46620462
  -V(xc)+E(xc)   XCENC  =       120.77129660
  PAW double counting   =      3692.72447763    -3702.42119264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.71917691
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15055827 eV

  energy without entropy =      -95.15055827  energy(sigma->0) =      -95.15055827
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0050
    TRIAL :  cpu time   98.0258: real time   98.6196
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.1971: real time   98.7914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2993307E-04  (-0.1866472E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4420565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76328706
  Ewald energy   TEWEN  =     -1056.82359917
  -Hartree energ DENC   =      -746.93400892
  -exchange      EXHF   =        92.46562305
  -V(xc)+E(xc)   XCENC  =       120.77046586
  PAW double counting   =      3692.64339833    -3702.34001441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.74359962
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15058821 eV

  energy without entropy =      -95.15058821  energy(sigma->0) =      -95.15058821
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0970
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   98.0726: real time   98.7139
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0697: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.2426: real time   98.8855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1318685E-04  (-0.7481800E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4420971 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76328706
  Ewald energy   TEWEN  =     -1056.82359917
  -Hartree energ DENC   =      -746.94720475
  -exchange      EXHF   =        92.46630205
  -V(xc)+E(xc)   XCENC  =       120.77123052
  PAW double counting   =      3692.52189666    -3702.21875934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.73161404
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15060139 eV

  energy without entropy =      -95.15060139  energy(sigma->0) =      -95.15060139
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.1222: real time   98.7751
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0698: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   98.2934: real time   98.9469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5342845E-05  (-0.3087733E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4420941 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76328706
  Ewald energy   TEWEN  =     -1056.82359917
  -Hartree energ DENC   =      -746.96072153
  -exchange      EXHF   =        92.46681895
  -V(xc)+E(xc)   XCENC  =       120.77183673
  PAW double counting   =      3692.51829802    -3702.21530804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.71907838
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15060674 eV

  energy without entropy =      -95.15060674  energy(sigma->0) =      -95.15060674
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   98.3745: real time   98.8654
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.5435: real time   99.0370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2279313E-05  (-0.1423497E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4420767 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76328706
  Ewald energy   TEWEN  =     -1056.82359917
  -Hartree energ DENC   =      -746.96180333
  -exchange      EXHF   =        92.46685081
  -V(xc)+E(xc)   XCENC  =       120.77186192
  PAW double counting   =      3692.59224905    -3702.28923856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.71807642
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15060902 eV

  energy without entropy =      -95.15060902  energy(sigma->0) =      -95.15060902
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   97.8500: real time   98.7047
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.0208: real time   98.8762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1071999E-05  (-0.6775799E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4420697 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76328706
  Ewald energy   TEWEN  =     -1056.82359917
  -Hartree energ DENC   =      -746.95752714
  -exchange      EXHF   =        92.46671402
  -V(xc)+E(xc)   XCENC  =       120.77168318
  PAW double counting   =      3692.64996214    -3702.34688119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.72210861
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15061009 eV

  energy without entropy =      -95.15061009  energy(sigma->0) =      -95.15061009
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0962
    SETDIJ:  cpu time    0.0049: real time    0.0050
    TRIAL :  cpu time   98.2487: real time   98.7506
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   97.8621: real time   98.5549
    CHARGE:  cpu time    0.0695: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time  196.2817: real time  197.4770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5226475E-06  (-0.3346607E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4420725 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76328706
  Ewald energy   TEWEN  =     -1056.82359917
  -Hartree energ DENC   =      -746.95519872
  -exchange      EXHF   =        92.46666798
  -V(xc)+E(xc)   XCENC  =       120.77160667
  PAW double counting   =      3692.65635038    -3702.35324298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.72432742
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15061061 eV

  energy without entropy =      -95.15061061  energy(sigma->0) =      -95.15061061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8795


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -49.0330       2 -49.0330       3 -49.0332       4 -49.0328       5 -30.3801
       6 -30.3793       7 -30.3793       8 -30.3792       9 -60.8802      10 -60.8805
      11 -60.8800      12 -60.8806
 
 
 
 E-fermi :   3.3394     XC(G=0):  -8.3819     alpha+bet :-10.8227


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.9725      2.00000
      2     -16.2091      2.00000
      3     -15.5073      2.00000
      4     -15.3015      2.00000
      5     -11.8229      2.00000
      6     -10.0536      2.00000
      7      -9.3519      2.00000
      8      -7.6979      2.00000
      9      -7.2488      2.00000
     10      -6.3258      2.00000
     11      -5.6375      2.00000
     12      -5.0103      2.00000
     13      -4.3751      2.00000
     14      -3.6213      2.00000
     15      -2.2955      2.00000
     16      -1.5096      2.00000
     17       1.1616      2.00000
     18       1.9980      2.00000
     19       2.8214      2.00000
     20       3.0539      2.00000
     21      10.2064      0.00000
     22      10.9246      0.00000
     23      11.1016      0.00000
     24      12.1809      0.00000
     25      12.7880      0.00000
     26      12.7945      0.00000
     27      14.0311      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.5085      2.00000
      2     -17.0431      2.00000
      3     -15.9147      2.00000
      4     -15.3251      2.00000
      5     -11.2505      2.00000
      6     -10.6846      2.00000
      7      -9.6402      2.00000
      8      -7.1912      2.00000
      9      -6.6952      2.00000
     10      -5.1408      2.00000
     11      -4.9600      2.00000
     12      -4.4810      2.00000
     13      -4.2267      2.00000
     14      -3.8102      2.00000
     15      -3.0400      2.00000
     16      -2.2083      2.00000
     17       1.4536      2.00000
     18       1.4796      2.00000
     19       2.1057      2.00000
     20       2.5888      2.00000
     21      10.4202      0.00000
     22      11.7723      0.00000
     23      12.0689      0.00000
     24      12.1908      0.00000
     25      13.0338      0.00000
     26      13.0941      0.00000
     27      13.5897      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.1490      2.00000
      2     -19.1484      2.00000
      3     -15.3256      2.00000
      4     -15.3247      2.00000
      5     -11.9070      2.00000
      6     -11.9051      2.00000
      7      -6.8397      2.00000
      8      -6.8384      2.00000
      9      -6.0543      2.00000
     10      -6.0536      2.00000
     11      -4.8982      2.00000
     12      -4.8976      2.00000
     13      -3.2165      2.00000
     14      -3.2158      2.00000
     15      -2.9870      2.00000
     16      -2.9868      2.00000
     17       0.9667      2.00000
     18       0.9699      2.00000
     19       1.9494      2.00000
     20       1.9504      2.00000
     21      11.2329      0.00000
     22      11.2338      0.00000
     23      11.7159      0.00000
     24      11.7172      0.00000
     25      13.4138      0.00000
     26      13.4142      0.00000
     27      13.8380      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.5986      2.00000
      2     -17.8500      2.00000
      3     -15.0203      2.00000
      4     -14.3116      2.00000
      5     -11.7138      2.00000
      6     -11.2889      2.00000
      7      -7.9412      2.00000
      8      -7.7738      2.00000
      9      -7.6699      2.00000
     10      -6.6245      2.00000
     11      -5.5973      2.00000
     12      -4.0858      2.00000
     13      -3.9804      2.00000
     14      -3.1239      2.00000
     15      -3.0445      2.00000
     16      -1.4877      2.00000
     17       0.8556      2.00000
     18       1.8942      2.00000
     19       2.3679      2.00000
     20       2.6571      2.00000
     21       9.6220      0.00000
     22      11.0438      0.00000
     23      11.8416      0.00000
     24      12.1442      0.00000
     25      12.4798      0.00000
     26      13.0149      0.00000
     27      13.4772      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1281      2.00000
      2     -17.4644      2.00000
      3     -16.7321      2.00000
      4     -14.8978      2.00000
      5     -11.6826      2.00000
      6      -9.8204      2.00000
      7      -9.1758      2.00000
      8      -7.0612      2.00000
      9      -6.5659      2.00000
     10      -5.8464      2.00000
     11      -5.6085      2.00000
     12      -4.0115      2.00000
     13      -3.8490      2.00000
     14      -3.2109      2.00000
     15      -2.9586      2.00000
     16      -1.9927      2.00000
     17       0.8178      2.00000
     18       1.4265      2.00000
     19       1.5474      2.00000
     20       2.3683      2.00000
     21      10.0486      0.00000
     22      11.2662      0.00000
     23      11.8879      0.00000
     24      12.4931      0.00000
     25      12.7148      0.00000
     26      13.2682      0.00000
     27      13.7356      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.8124      2.00000
      2     -18.7811      2.00000
      3     -16.3394      2.00000
      4     -16.3048      2.00000
      5     -10.9534      2.00000
      6     -10.8311      2.00000
      7      -7.7357      2.00000
      8      -7.6027      2.00000
      9      -5.5250      2.00000
     10      -5.2608      2.00000
     11      -4.6896      2.00000
     12      -4.5181      2.00000
     13      -3.2341      2.00000
     14      -3.2044      2.00000
     15      -3.1183      2.00000
     16      -2.9767      2.00000
     17       0.6852      2.00000
     18       1.0487      2.00000
     19       1.1306      2.00000
     20       1.7341      2.00000
     21      10.9610      0.00000
     22      11.0406      0.00000
     23      11.7720      0.00000
     24      12.0824      0.00000
     25      13.0049      0.00000
     26      13.4721      0.00000
     27      14.0499      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1519      2.00000
      2     -17.4348      2.00000
      3     -16.7131      2.00000
      4     -14.8960      2.00000
      5     -11.6128      2.00000
      6      -9.8750      2.00000
      7      -9.2233      2.00000
      8      -7.1887      2.00000
      9      -6.4198      2.00000
     10      -5.9083      2.00000
     11      -5.5492      2.00000
     12      -4.0897      2.00000
     13      -3.8754      2.00000
     14      -3.3736      2.00000
     15      -2.9491      2.00000
     16      -2.0388      2.00000
     17       1.1713      2.00000
     18       1.5033      2.00000
     19       1.9217      2.00000
     20       1.9383      2.00000
     21       9.8262      0.00000
     22      11.6579      0.00000
     23      11.7945      0.00000
     24      12.7721      0.00000
     25      12.8110      0.00000
     26      13.3197      0.00000
     27      13.7412      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.5331      2.00000
      2     -19.4929      2.00000
      3     -14.3518      2.00000
      4     -14.3318      2.00000
      5     -11.6672      2.00000
      6     -11.6494      2.00000
      7      -8.4142      2.00000
      8      -8.2559      2.00000
      9      -6.2640      2.00000
     10      -6.0823      2.00000
     11      -5.0595      2.00000
     12      -5.0033      2.00000
     13      -3.8756      2.00000
     14      -3.3038      2.00000
     15      -2.0772      2.00000
     16      -1.8773      2.00000
     17       0.9466      2.00000
     18       1.2192      2.00000
     19       1.9312      2.00000
     20       2.2370      2.00000
     21      10.1112      0.00000
     22      11.2337      0.00000
     23      11.9509      0.00000
     24      12.1235      0.00000
     25      12.6040      0.00000
     26      12.8609      0.00000
     27      14.1797      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.0944      2.00000
      2     -19.0495      2.00000
      3     -15.8535      2.00000
      4     -15.8239      2.00000
      5     -10.7914      2.00000
      6     -10.6308      2.00000
      7      -7.5246      2.00000
      8      -7.4218      2.00000
      9      -6.8258      2.00000
     10      -6.7493      2.00000
     11      -4.6857      2.00000
     12      -4.4872      2.00000
     13      -3.6605      2.00000
     14      -3.1430      2.00000
     15      -2.1646      2.00000
     16      -2.1137      2.00000
     17       0.6753      2.00000
     18       0.8733      2.00000
     19       1.3169      2.00000
     20       1.8994      2.00000
     21      10.4677      0.00000
     22      11.0575      0.00000
     23      11.5295      0.00000
     24      12.3633      0.00000
     25      12.9364      0.00000
     26      13.3372      0.00000
     27      13.9412      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.8086      2.00000
      2     -17.8078      2.00000
      3     -17.7637      2.00000
      4     -17.7632      2.00000
      5      -9.3697      2.00000
      6      -9.3625      2.00000
      7      -9.1252      2.00000
      8      -9.1192      2.00000
      9      -4.4366      2.00000
     10      -4.4317      2.00000
     11      -4.3070      2.00000
     12      -4.3035      2.00000
     13      -3.3347      2.00000
     14      -3.3216      2.00000
     15      -3.2749      2.00000
     16      -3.2614      2.00000
     17       0.3737      2.00000
     18       0.3806      2.00000
     19       1.1076      2.00000
     20       1.1136      2.00000
     21      11.5020      0.00000
     22      11.5124      0.00000
     23      11.9853      0.00000
     24      11.9890      0.00000
     25      13.0022      0.00000
     26      13.0310      0.00000
     27      13.4945      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.9478      2.00000
      2     -16.2730      2.00000
      3     -15.5228      2.00000
      4     -15.3171      2.00000
      5     -11.8225      2.00000
      6     -10.0064      2.00000
      7      -9.4925      2.00000
      8      -7.8404      2.00000
      9      -6.8644      2.00000
     10      -6.2954      2.00000
     11      -5.4453      2.00000
     12      -5.2201      2.00000
     13      -4.0241      2.00000
     14      -3.5948      2.00000
     15      -2.3577      2.00000
     16      -1.5504      2.00000
     17       0.8971      2.00000
     18       1.9831      2.00000
     19       2.4604      2.00000
     20       3.2591      2.00000
     21      10.1899      0.00000
     22      10.6513      0.00000
     23      10.9642      0.00000
     24      11.2331      0.00000
     25      12.3212      0.00000
     26      12.7619      0.00000
     27      14.7958      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4741      2.00000
      2     -17.0696      2.00000
      3     -15.9953      2.00000
      4     -15.3372      2.00000
      5     -11.1761      2.00000
      6     -10.7405      2.00000
      7      -9.6163      2.00000
      8      -7.4895      2.00000
      9      -6.3011      2.00000
     10      -5.0301      2.00000
     11      -4.8803      2.00000
     12      -4.3957      2.00000
     13      -4.0632      2.00000
     14      -3.9509      2.00000
     15      -3.0992      2.00000
     16      -1.9632      2.00000
     17       0.9500      2.00000
     18       1.5126      2.00000
     19       1.6224      2.00000
     20       2.9081      2.00000
     21      10.1558      0.00000
     22      11.0075      0.00000
     23      11.9572      0.00000
     24      12.2939      0.00000
     25      12.7317      0.00000
     26      12.8021      0.00000
     27      14.0500      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.1702      2.00000
      2     -19.1256      2.00000
      3     -15.3535      2.00000
      4     -15.2995      2.00000
      5     -11.9425      2.00000
      6     -11.8718      2.00000
      7      -6.8428      2.00000
      8      -6.8021      2.00000
      9      -6.2974      2.00000
     10      -5.7725      2.00000
     11      -5.1111      2.00000
     12      -4.7468      2.00000
     13      -3.2208      2.00000
     14      -3.2061      2.00000
     15      -3.0340      2.00000
     16      -2.9426      2.00000
     17       0.6973      2.00000
     18       1.3725      2.00000
     19       1.5185      2.00000
     20       2.2959      2.00000
     21      10.6504      0.00000
     22      11.6009      0.00000
     23      11.6483      0.00000
     24      11.8452      0.00000
     25      13.3369      0.00000
     26      13.4685      0.00000
     27      13.6620      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.5081      2.00000
      2     -17.0421      2.00000
      3     -15.9158      2.00000
      4     -15.3257      2.00000
      5     -11.2539      2.00000
      6     -10.6871      2.00000
      7      -9.6397      2.00000
      8      -7.1985      2.00000
      9      -6.6844      2.00000
     10      -5.1284      2.00000
     11      -4.9667      2.00000
     12      -4.4738      2.00000
     13      -4.2323      2.00000
     14      -3.8112      2.00000
     15      -3.0378      2.00000
     16      -2.2059      2.00000
     17       1.4487      2.00000
     18       1.4830      2.00000
     19       2.1227      2.00000
     20       2.5736      2.00000
     21      10.4193      0.00000
     22      11.7525      0.00000
     23      12.0463      0.00000
     24      12.1930      0.00000
     25      13.0313      0.00000
     26      13.0852      0.00000
     27      13.5667      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5631      2.00000
      2     -17.8952      2.00000
      3     -15.0407      2.00000
      4     -14.3652      2.00000
      5     -11.6917      2.00000
      6     -11.3562      2.00000
      7      -7.9359      2.00000
      8      -7.6768      2.00000
      9      -7.5537      2.00000
     10      -6.7918      2.00000
     11      -5.0830      2.00000
     12      -4.1568      2.00000
     13      -3.9358      2.00000
     14      -3.2260      2.00000
     15      -3.0362      2.00000
     16      -1.4308      2.00000
     17       0.5705      2.00000
     18       1.8142      2.00000
     19       2.0019      2.00000
     20       2.9485      2.00000
     21       9.9330      0.00000
     22      10.7325      0.00000
     23      11.2544      0.00000
     24      11.6599      0.00000
     25      12.2168      0.00000
     26      13.0478      0.00000
     27      14.1281      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1031      2.00000
      2     -17.4953      2.00000
      3     -16.7495      2.00000
      4     -14.9019      2.00000
      5     -11.7531      2.00000
      6      -9.7653      2.00000
      7      -9.1320      2.00000
      8      -6.8293      2.00000
      9      -6.7663      2.00000
     10      -5.8060      2.00000
     11      -5.6864      2.00000
     12      -3.8922      2.00000
     13      -3.8510      2.00000
     14      -3.0401      2.00000
     15      -2.9961      2.00000
     16      -1.9369      2.00000
     17       0.4930      2.00000
     18       1.1540      2.00000
     19       1.5991      2.00000
     20       2.6024      2.00000
     21      10.1471      0.00000
     22      11.3045      0.00000
     23      11.4744      0.00000
     24      12.0024      0.00000
     25      12.8924      0.00000
     26      13.0754      0.00000
     27      13.8081      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8116      2.00000
      2     -18.7803      2.00000
      3     -16.3405      2.00000
      4     -16.3058      2.00000
      5     -10.9577      2.00000
      6     -10.8355      2.00000
      7      -7.7278      2.00000
      8      -7.5943      2.00000
      9      -5.5333      2.00000
     10      -5.2739      2.00000
     11      -4.6826      2.00000
     12      -4.5156      2.00000
     13      -3.2334      2.00000
     14      -3.2027      2.00000
     15      -3.1119      2.00000
     16      -2.9686      2.00000
     17       0.6941      2.00000
     18       1.0556      2.00000
     19       1.1201      2.00000
     20       1.7202      2.00000
     21      10.9490      0.00000
     22      11.0461      0.00000
     23      11.7765      0.00000
     24      12.0880      0.00000
     25      12.9862      0.00000
     26      13.4768      0.00000
     27      14.0519      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1274      2.00000
      2     -17.4653      2.00000
      3     -16.7308      2.00000
      4     -14.8990      2.00000
      5     -11.6863      2.00000
      6      -9.8181      2.00000
      7      -9.1836      2.00000
      8      -7.0554      2.00000
      9      -6.5693      2.00000
     10      -5.8337      2.00000
     11      -5.6088      2.00000
     12      -4.0051      2.00000
     13      -3.8596      2.00000
     14      -3.2059      2.00000
     15      -2.9584      2.00000
     16      -1.9889      2.00000
     17       0.8089      2.00000
     18       1.4318      2.00000
     19       1.5650      2.00000
     20       2.3487      2.00000
     21      10.0530      0.00000
     22      11.2553      0.00000
     23      11.8802      0.00000
     24      12.4837      0.00000
     25      12.6970      0.00000
     26      13.2960      0.00000
     27      13.7420      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.5390      2.00000
      2     -19.4868      2.00000
      3     -14.3471      2.00000
      4     -14.3371      2.00000
      5     -11.7287      2.00000
      6     -11.5876      2.00000
      7      -8.4264      2.00000
      8      -8.2283      2.00000
      9      -6.2465      2.00000
     10      -6.1266      2.00000
     11      -5.1123      2.00000
     12      -4.9240      2.00000
     13      -3.9122      2.00000
     14      -3.3064      2.00000
     15      -2.1262      2.00000
     16      -1.8132      2.00000
     17       1.1232      2.00000
     18       1.1451      2.00000
     19       1.7144      2.00000
     20       2.3853      2.00000
     21      10.0369      0.00000
     22      11.3635      0.00000
     23      11.7546      0.00000
     24      12.2160      0.00000
     25      12.3307      0.00000
     26      13.1539      0.00000
     27      13.9248      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0945      2.00000
      2     -19.0494      2.00000
      3     -15.8533      2.00000
      4     -15.8242      2.00000
      5     -10.7943      2.00000
      6     -10.6278      2.00000
      7      -7.5193      2.00000
      8      -7.4268      2.00000
      9      -6.8251      2.00000
     10      -6.7506      2.00000
     11      -4.6887      2.00000
     12      -4.4819      2.00000
     13      -3.6668      2.00000
     14      -3.1392      2.00000
     15      -2.1626      2.00000
     16      -2.1155      2.00000
     17       0.6692      2.00000
     18       0.8814      2.00000
     19       1.3254      2.00000
     20       1.8889      2.00000
     21      10.4662      0.00000
     22      11.0624      0.00000
     23      11.5231      0.00000
     24      12.3660      0.00000
     25      12.9292      0.00000
     26      13.3428      0.00000
     27      13.9749      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.8036      2.00000
      2     -17.8033      2.00000
      3     -17.7685      2.00000
      4     -17.7682      2.00000
      5      -9.2705      2.00000
      6      -9.2702      2.00000
      7      -9.2235      2.00000
      8      -9.2228      2.00000
      9      -4.4323      2.00000
     10      -4.4321      2.00000
     11      -4.3039      2.00000
     12      -4.3036      2.00000
     13      -3.3101      2.00000
     14      -3.3095      2.00000
     15      -3.2845      2.00000
     16      -3.2836      2.00000
     17       0.6146      2.00000
     18       0.6159      2.00000
     19       0.8465      2.00000
     20       0.8467      2.00000
     21      11.6030      0.00000
     22      11.6041      0.00000
     23      11.9873      0.00000
     24      11.9884      0.00000
     25      13.1988      0.00000
     26      13.2010      0.00000
     27      13.3555      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0946      2.00000
      2     -19.0493      2.00000
      3     -15.8534      2.00000
      4     -15.8240      2.00000
      5     -10.7942      2.00000
      6     -10.6277      2.00000
      7      -7.5193      2.00000
      8      -7.4272      2.00000
      9      -6.8254      2.00000
     10      -6.7502      2.00000
     11      -4.6881      2.00000
     12      -4.4822      2.00000
     13      -3.6671      2.00000
     14      -3.1391      2.00000
     15      -2.1622      2.00000
     16      -2.1161      2.00000
     17       0.6691      2.00000
     18       0.8812      2.00000
     19       1.3248      2.00000
     20       1.8899      2.00000
     21      10.4658      0.00000
     22      11.0625      0.00000
     23      11.5233      0.00000
     24      12.3652      0.00000
     25      12.9285      0.00000
     26      13.3440      0.00000
     27      13.9414      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5986      2.00000
      2     -17.8500      2.00000
      3     -15.0203      2.00000
      4     -14.3116      2.00000
      5     -11.7138      2.00000
      6     -11.2890      2.00000
      7      -7.9406      2.00000
      8      -7.7739      2.00000
      9      -7.6702      2.00000
     10      -6.6246      2.00000
     11      -5.5973      2.00000
     12      -4.0857      2.00000
     13      -3.9805      2.00000
     14      -3.1236      2.00000
     15      -3.0445      2.00000
     16      -1.4878      2.00000
     17       0.8557      2.00000
     18       1.8943      2.00000
     19       2.3678      2.00000
     20       2.6569      2.00000
     21       9.6220      0.00000
     22      11.0446      0.00000
     23      11.8408      0.00000
     24      12.1437      0.00000
     25      12.4794      0.00000
     26      13.0152      0.00000
     27      13.4771      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1281      2.00000
      2     -17.4645      2.00000
      3     -16.7322      2.00000
      4     -14.8976      2.00000
      5     -11.6825      2.00000
      6      -9.8204      2.00000
      7      -9.1764      2.00000
      8      -7.0614      2.00000
      9      -6.5660      2.00000
     10      -5.8461      2.00000
     11      -5.6082      2.00000
     12      -4.0108      2.00000
     13      -3.8487      2.00000
     14      -3.2114      2.00000
     15      -2.9582      2.00000
     16      -1.9933      2.00000
     17       0.8172      2.00000
     18       1.4271      2.00000
     19       1.5469      2.00000
     20       2.3685      2.00000
     21      10.0484      0.00000
     22      11.2662      0.00000
     23      11.8877      0.00000
     24      12.4930      0.00000
     25      12.7155      0.00000
     26      13.2680      0.00000
     27      13.7405      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8125      2.00000
      2     -18.7810      2.00000
      3     -16.3396      2.00000
      4     -16.3047      2.00000
      5     -10.9529      2.00000
      6     -10.8316      2.00000
      7      -7.7361      2.00000
      8      -7.6023      2.00000
      9      -5.5249      2.00000
     10      -5.2609      2.00000
     11      -4.6895      2.00000
     12      -4.5183      2.00000
     13      -3.2342      2.00000
     14      -3.2048      2.00000
     15      -3.1185      2.00000
     16      -2.9759      2.00000
     17       0.6846      2.00000
     18       1.0493      2.00000
     19       1.1300      2.00000
     20       1.7346      2.00000
     21      10.9610      0.00000
     22      11.0408      0.00000
     23      11.7723      0.00000
     24      12.0817      0.00000
     25      13.0039      0.00000
     26      13.4726      0.00000
     27      14.0510      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1519      2.00000
      2     -17.4347      2.00000
      3     -16.7130      2.00000
      4     -14.8962      2.00000
      5     -11.6130      2.00000
      6      -9.8751      2.00000
      7      -9.2227      2.00000
      8      -7.1885      2.00000
      9      -6.4195      2.00000
     10      -5.9083      2.00000
     11      -5.5500      2.00000
     12      -4.0908      2.00000
     13      -3.8754      2.00000
     14      -3.3730      2.00000
     15      -2.9490      2.00000
     16      -2.0384      2.00000
     17       1.1719      2.00000
     18       1.5029      2.00000
     19       1.9222      2.00000
     20       1.9378      2.00000
     21       9.8265      0.00000
     22      11.6581      0.00000
     23      11.7948      0.00000
     24      12.7714      0.00000
     25      12.8096      0.00000
     26      13.3198      0.00000
     27      13.7338      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.9225      2.00000
      2     -16.3370      2.00000
      3     -15.5381      2.00000
      4     -15.3325      2.00000
      5     -11.8225      2.00000
      6      -9.9589      2.00000
      7      -9.6145      2.00000
      8      -7.9006      2.00000
      9      -6.5595      2.00000
     10      -6.2640      2.00000
     11      -5.3758      2.00000
     12      -5.2282      2.00000
     13      -3.7567      2.00000
     14      -3.5648      2.00000
     15      -2.4533      2.00000
     16      -1.5947      2.00000
     17       0.6706      2.00000
     18       2.0864      2.00000
     19       2.2240      2.00000
     20       3.1999      2.00000
     21       9.9882      0.00000
     22      10.3652      0.00000
     23      10.7315      0.00000
     24      11.1681      0.00000
     25      11.7965      0.00000
     26      12.6926      0.00000
     27      15.1402      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.4737      2.00000
      2     -17.0687      2.00000
      3     -15.9964      2.00000
      4     -15.3377      2.00000
      5     -11.1796      2.00000
      6     -10.7429      2.00000
      7      -9.6159      2.00000
      8      -7.4916      2.00000
      9      -6.2957      2.00000
     10      -5.0227      2.00000
     11      -4.8795      2.00000
     12      -4.3869      2.00000
     13      -4.0723      2.00000
     14      -3.9536      2.00000
     15      -3.0963      2.00000
     16      -1.9608      2.00000
     17       0.9450      2.00000
     18       1.5286      2.00000
     19       1.6257      2.00000
     20       2.8932      2.00000
     21      10.1482      0.00000
     22      11.0018      0.00000
     23      11.9494      0.00000
     24      12.2825      0.00000
     25      12.7246      0.00000
     26      12.8034      0.00000
     27      14.0223      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.1478      2.00000
      2     -19.1472      2.00000
      3     -15.3275      2.00000
      4     -15.3265      2.00000
      5     -11.9110      2.00000
      6     -11.9092      2.00000
      7      -6.8271      2.00000
      8      -6.8253      2.00000
      9      -6.0704      2.00000
     10      -6.0695      2.00000
     11      -4.8899      2.00000
     12      -4.8892      2.00000
     13      -3.2058      2.00000
     14      -3.2048      2.00000
     15      -2.9894      2.00000
     16      -2.9891      2.00000
     17       0.9825      2.00000
     18       0.9860      2.00000
     19       1.9312      2.00000
     20       1.9322      2.00000
     21      11.2085      0.00000
     22      11.2105      0.00000
     23      11.7123      0.00000
     24      11.7137      0.00000
     25      13.4043      0.00000
     26      13.4045      0.00000
     27      13.8267      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.5631      2.00000
      2     -17.8952      2.00000
      3     -15.0407      2.00000
      4     -14.3652      2.00000
      5     -11.6917      2.00000
      6     -11.3563      2.00000
      7      -7.9356      2.00000
      8      -7.6766      2.00000
      9      -7.5542      2.00000
     10      -6.7919      2.00000
     11      -5.0830      2.00000
     12      -4.1569      2.00000
     13      -3.9356      2.00000
     14      -3.2256      2.00000
     15      -3.0362      2.00000
     16      -1.4309      2.00000
     17       0.5706      2.00000
     18       1.8143      2.00000
     19       2.0018      2.00000
     20       2.9483      2.00000
     21       9.9330      0.00000
     22      10.7331      0.00000
     23      11.2544      0.00000
     24      11.6592      0.00000
     25      12.2161      0.00000
     26      13.0480      0.00000
     27      14.1280      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1275      2.00000
      2     -17.4652      2.00000
      3     -16.7307      2.00000
      4     -14.8992      2.00000
      5     -11.6866      2.00000
      6      -9.8183      2.00000
      7      -9.1828      2.00000
      8      -7.0552      2.00000
      9      -6.5692      2.00000
     10      -5.8333      2.00000
     11      -5.6098      2.00000
     12      -4.0059      2.00000
     13      -3.8593      2.00000
     14      -3.2062      2.00000
     15      -2.9579      2.00000
     16      -1.9882      2.00000
     17       0.8097      2.00000
     18       1.4315      2.00000
     19       1.5653      2.00000
     20       2.3480      2.00000
     21      10.0533      0.00000
     22      11.2557      0.00000
     23      11.8797      0.00000
     24      12.4832      0.00000
     25      12.6964      0.00000
     26      13.2957      0.00000
     27      13.7440      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.8117      2.00000
      2     -18.7802      2.00000
      3     -16.3406      2.00000
      4     -16.3057      2.00000
      5     -10.9571      2.00000
      6     -10.8361      2.00000
      7      -7.7283      2.00000
      8      -7.5937      2.00000
      9      -5.5330      2.00000
     10      -5.2742      2.00000
     11      -4.6824      2.00000
     12      -4.5159      2.00000
     13      -3.2338      2.00000
     14      -3.2031      2.00000
     15      -3.1117      2.00000
     16      -2.9680      2.00000
     17       0.6939      2.00000
     18       1.0547      2.00000
     19       1.1202      2.00000
     20       1.7212      2.00000
     21      10.9492      0.00000
     22      11.0464      0.00000
     23      11.7766      0.00000
     24      12.0874      0.00000
     25      12.9859      0.00000
     26      13.4763      0.00000
     27      14.0533      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1031      2.00000
      2     -17.4954      2.00000
      3     -16.7496      2.00000
      4     -14.9017      2.00000
      5     -11.7529      2.00000
      6      -9.7652      2.00000
      7      -9.1327      2.00000
      8      -6.8295      2.00000
      9      -6.7663      2.00000
     10      -5.8059      2.00000
     11      -5.6859      2.00000
     12      -3.8917      2.00000
     13      -3.8510      2.00000
     14      -3.0400      2.00000
     15      -2.9960      2.00000
     16      -1.9376      2.00000
     17       0.4922      2.00000
     18       1.1541      2.00000
     19       1.5991      2.00000
     20       2.6030      2.00000
     21      10.1464      0.00000
     22      11.3053      0.00000
     23      11.4743      0.00000
     24      12.0023      0.00000
     25      12.8934      0.00000
     26      13.0755      0.00000
     27      13.8072      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.5330      2.00000
      2     -19.4930      2.00000
      3     -14.3515      2.00000
      4     -14.3321      2.00000
      5     -11.6681      2.00000
      6     -11.6488      2.00000
      7      -8.4134      2.00000
      8      -8.2567      2.00000
      9      -6.2638      2.00000
     10      -6.0819      2.00000
     11      -5.0597      2.00000
     12      -5.0035      2.00000
     13      -3.8760      2.00000
     14      -3.3029      2.00000
     15      -2.0782      2.00000
     16      -1.8762      2.00000
     17       0.9457      2.00000
     18       1.2201      2.00000
     19       1.9315      2.00000
     20       2.2364      2.00000
     21      10.1111      0.00000
     22      11.2342      0.00000
     23      11.9524      0.00000
     24      12.1230      0.00000
     25      12.6026      0.00000
     26      12.8610      0.00000
     27      14.1792      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.0944      2.00000
      2     -19.0495      2.00000
      3     -15.8536      2.00000
      4     -15.8238      2.00000
      5     -10.7915      2.00000
      6     -10.6309      2.00000
      7      -7.5243      2.00000
      8      -7.4216      2.00000
      9      -6.8262      2.00000
     10      -6.7493      2.00000
     11      -4.6853      2.00000
     12      -4.4880      2.00000
     13      -3.6606      2.00000
     14      -3.1420      2.00000
     15      -2.1649      2.00000
     16      -2.1135      2.00000
     17       0.6743      2.00000
     18       0.8743      2.00000
     19       1.3164      2.00000
     20       1.8999      2.00000
     21      10.4673      0.00000
     22      11.0578      0.00000
     23      11.5293      0.00000
     24      12.3631      0.00000
     25      12.9356      0.00000
     26      13.3383      0.00000
     27      13.9465      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.8089      2.00000
      2     -17.8078      2.00000
      3     -17.7635      2.00000
      4     -17.7632      2.00000
      5      -9.3699      2.00000
      6      -9.3620      2.00000
      7      -9.1259      2.00000
      8      -9.1187      2.00000
      9      -4.4372      2.00000
     10      -4.4322      2.00000
     11      -4.3061      2.00000
     12      -4.3029      2.00000
     13      -3.3351      2.00000
     14      -3.3218      2.00000
     15      -3.2743      2.00000
     16      -3.2618      2.00000
     17       0.3721      2.00000
     18       0.3801      2.00000
     19       1.1087      2.00000
     20       1.1147      2.00000
     21      11.5024      0.00000
     22      11.5118      0.00000
     23      11.9846      0.00000
     24      11.9898      0.00000
     25      13.0030      0.00000
     26      13.0305      0.00000
     27      13.5044      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.611  12.768  -0.003   0.006  -0.002   0.008  -0.016   0.006
 12.768  16.960  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.955  -0.001   0.001   7.765   0.003  -0.002
  0.006   0.007  -0.001  -3.952  -0.000   0.003   7.759   0.001
 -0.002  -0.003   0.001  -0.000  -3.956  -0.002   0.001   7.767
  0.008   0.010   7.765   0.003  -0.002 -17.351  -0.007   0.003
 -0.016  -0.022   0.003   7.759   0.001  -0.007 -17.337  -0.004
  0.006   0.008  -0.002   0.001   7.767   0.003  -0.004 -17.354
 total augmentation occupancy for first ion, spin component:           1
  7.307  -3.229  -0.090   0.082  -0.007  -0.025   0.032  -0.007
 -3.229   1.522   0.095  -0.133   0.036   0.017  -0.024   0.006
 -0.090   0.095   1.527  -0.077   0.013   0.139   0.004  -0.003
  0.082  -0.133  -0.077   1.624  -0.056   0.004   0.130   0.002
 -0.007   0.036   0.013  -0.056   1.493  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0034
    FORHF :  cpu time  148.9987: real time  149.9007
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.1161: real time    0.1166
    FORCOR:  cpu time    0.0980: real time    0.0983
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.93782

 E6    (eV) :    -1.0243
 E8    (eV) :    -0.9136
 % E8        : 47.14
    FORVDW:  cpu time    0.1448: real time    0.1453

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    89.76329    89.76329    89.76329
  Ewald     210.93719    36.64664 -1304.40969     0.04134     0.01302    -0.40609
  Hartree   612.14867   513.27240  -378.46573     0.01094     0.01901    -0.23515
  E(xc)    -131.22968  -131.43446  -132.23028     0.00029    -0.00007     0.00022
  Local   -1346.45984 -1082.88088  1109.23397    -0.04524    -0.03509     0.61478
  n-local   -71.38387   -74.50547   -82.92712     0.00047     0.00002    -0.00368
  augment     2.49680     2.90019     4.27575    -0.00021     0.00003     0.00043
  Kinetic   672.74004   685.35828   733.91529    -0.00909     0.00321     0.02661
  Fock      -37.04300   -37.21238   -37.46381    -0.00012     0.00006     0.00027
  vdW        -1.94746    -1.97999    -1.83404     0.00000    -0.00002    -0.00039
  -------------------------------------------------------------------------------------
  Total       0.02214    -0.07239    -0.14237    -0.00162     0.00016    -0.00300
  in kB       0.44696    -1.46144    -2.87438    -0.03268     0.00331    -0.06058
  external pressure =       -1.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       79.36
      direct lattice vectors                 reciprocal lattice vectors
     3.984222257  0.000127952 -0.000864585     0.251012955 -0.000000017  0.105715767
    -0.000037658  4.283105645  0.000090111     0.000015829  0.233473184  0.107496398
    -1.958723426 -2.141210808  4.650819205     0.000046663 -0.000004524  0.215033453

  length of vectors
     3.984222353  4.283105646  5.481924886     0.272366163  0.257031523  0.215033458


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.663E+01 -.344E+02 0.119E+03   0.843E+01 0.369E+02 -.124E+03   -.171E+01 -.243E+01 0.481E+01
   -.669E+01 0.345E+02 -.119E+03   0.850E+01 -.370E+02 0.124E+03   -.172E+01 0.243E+01 -.481E+01
   -.674E+01 -.344E+02 -.119E+03   0.855E+01 0.370E+02 0.124E+03   -.172E+01 -.243E+01 -.481E+01
   -.662E+01 0.344E+02 0.119E+03   0.842E+01 -.369E+02 -.124E+03   -.172E+01 0.243E+01 0.482E+01
   -.998E+01 -.237E+02 0.629E+02   0.116E+02 0.261E+02 -.685E+02   -.158E+01 -.233E+01 0.538E+01
   -.101E+02 0.237E+02 -.629E+02   0.117E+02 -.261E+02 0.685E+02   -.159E+01 0.232E+01 -.538E+01
   -.101E+02 -.237E+02 -.629E+02   0.117E+02 0.261E+02 0.685E+02   -.158E+01 -.233E+01 -.538E+01
   -.996E+01 0.237E+02 0.629E+02   0.116E+02 -.261E+02 -.685E+02   -.158E+01 0.233E+01 0.538E+01
   0.124E+02 -.395E+02 0.132E+03   -.202E+02 0.505E+02 -.150E+03   0.713E+01 -.102E+02 0.165E+02
   0.124E+02 0.395E+02 -.132E+03   -.201E+02 -.505E+02 0.150E+03   0.712E+01 0.102E+02 -.165E+02
   0.124E+02 -.395E+02 -.132E+03   -.201E+02 0.505E+02 0.149E+03   0.712E+01 -.102E+02 -.165E+02
   0.124E+02 0.395E+02 0.132E+03   -.201E+02 -.505E+02 -.150E+03   0.713E+01 0.102E+02 0.165E+02
 -----------------------------------------------------------------------------------------------
   -.170E+02 0.217E-02 0.119E-02   -.107E-13 0.711E-14 0.000E+00   0.153E+02 -.271E-02 -.713E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34167      1.71349      4.17804         0.014943     -0.024374     -0.046416
      0.30854      0.32604      0.72227         0.015614      0.025096      0.045223
      2.30057      1.71310      0.72173         0.015703     -0.024125      0.045818
     -1.65045      0.32635      4.17796         0.014397      0.025093     -0.044863
      0.63156      2.12996      3.21506        -0.000873     -0.004039     -0.043313
      0.59921     -0.08940      1.68555         0.004138      0.001331      0.041849
      2.59072      2.12931      1.68484         0.005298     -0.003553      0.042739
      2.62318     -0.08905      3.21352         0.001484      0.001621     -0.040013
     -1.12089      1.66940      4.26097        -0.018235     -0.031604      0.010445
      2.83011      0.36996      0.63930        -0.016657      0.033700     -0.012917
      0.83802      1.66903      0.63899        -0.017395     -0.032216     -0.010123
      0.87121      0.37039      4.26028        -0.018417      0.033071      0.011571
 -----------------------------------------------------------------------------------
    total drift:                               -0.011033     -0.000314      0.000162


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.08843331 eV

  energy  without entropy=      -97.08843331  energy(sigma->0) =      -97.08843331
  enthalpy is  TOTEN    =       -97.08838378 eV   P V=        0.00004953

 d Force = 0.3549819E-03[-0.137E-04, 0.724E-03]  d Energy = 0.5912775E-03-0.236E-03
 d Force = 0.1074379E+01[ 0.107E+01, 0.108E+01]  d Ewald  = 0.2880548E+01-0.181E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1022: real time    0.1025


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.9066: real time    0.9898
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0173: real time    0.0174
    ORTHCH:  cpu time    0.0149: real time    0.0149
    CHARGE:  cpu time    0.0690: real time    0.0692
 writing wavefunctions
     LOOP+:  cpu time 1525.2111: real time 1534.7424


--------------------------------------- Iteration     12(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0965
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.1587: real time   98.7436
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0702: real time    0.0704
    --------------------------------------------
      LOOP:  cpu time   98.3333: real time   98.9190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4960670E-03  (-0.4590646E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4417642 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76632537
  Ewald energy   TEWEN  =     -1057.33163635
  -Hartree energ DENC   =      -746.73660403
  -exchange      EXHF   =        92.46723097
  -V(xc)+E(xc)   XCENC  =       120.77263358
  PAW double counting   =      3692.93170519    -3702.62828509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.43934328
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15011402 eV

  energy without entropy =      -95.15011402  energy(sigma->0) =      -95.15011402
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.2293: real time   98.7577
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0699: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   98.4010: real time   98.9298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3189628E-03  (-0.1691039E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4417924 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76632537
  Ewald energy   TEWEN  =     -1057.33163635
  -Hartree energ DENC   =      -746.49403304
  -exchange      EXHF   =        92.46344438
  -V(xc)+E(xc)   XCENC  =       120.76743611
  PAW double counting   =      3692.55820834    -3702.25403418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.67400322
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15043298 eV

  energy without entropy =      -95.15043298  energy(sigma->0) =      -95.15043298
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.3595: real time   98.7375
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.5307: real time   98.9091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1051425E-03  (-0.4956462E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4419051 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76632537
  Ewald energy   TEWEN  =     -1057.33163635
  -Hartree energ DENC   =      -746.40381759
  -exchange      EXHF   =        92.46292294
  -V(xc)+E(xc)   XCENC  =       120.76658596
  PAW double counting   =      3692.10039742    -3701.79631769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.76285782
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15053813 eV

  energy without entropy =      -95.15053813  energy(sigma->0) =      -95.15053813
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.4614: real time   98.8572
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.6325: real time   99.0289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3043599E-04  (-0.1491427E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4419549 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76632537
  Ewald energy   TEWEN  =     -1057.33163635
  -Hartree energ DENC   =      -746.43836558
  -exchange      EXHF   =        92.46429391
  -V(xc)+E(xc)   XCENC  =       120.76837820
  PAW double counting   =      3691.83461956    -3701.53102482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.73101847
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15056856 eV

  energy without entropy =      -95.15056856  energy(sigma->0) =      -95.15056856
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.0761: real time   98.7839
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.2470: real time   98.9552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8092972E-05  (-0.4880240E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4419326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76632537
  Ewald energy   TEWEN  =     -1057.33163635
  -Hartree energ DENC   =      -746.48025525
  -exchange      EXHF   =        92.46506377
  -V(xc)+E(xc)   XCENC  =       120.76949473
  PAW double counting   =      3691.80635562    -3701.50299593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.69078823
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15057665 eV

  energy without entropy =      -95.15057665  energy(sigma->0) =      -95.15057665
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.0963
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.3710: real time   98.7450
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0699: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.5422: real time   98.9166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2951498E-05  (-0.2946399E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4418994 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76632537
  Ewald energy   TEWEN  =     -1057.33163635
  -Hartree energ DENC   =      -746.48722881
  -exchange      EXHF   =        92.46480707
  -V(xc)+E(xc)   XCENC  =       120.76926815
  PAW double counting   =      3691.89735288    -3701.59391693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.68341061
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15057961 eV

  energy without entropy =      -95.15057961  energy(sigma->0) =      -95.15057961
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.0964
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.1423: real time   98.7249
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.3133: real time   98.8963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1962569E-05  (-0.1435266E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4418955 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76632537
  Ewald energy   TEWEN  =     -1057.33163635
  -Hartree energ DENC   =      -746.47683271
  -exchange      EXHF   =        92.46435043
  -V(xc)+E(xc)   XCENC  =       120.76870817
  PAW double counting   =      3691.94932577    -3701.64575959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.69292228
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15058157 eV

  energy without entropy =      -95.15058157  energy(sigma->0) =      -95.15058157
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.1625: real time   98.6959
    CORREC:  cpu time    0.0003: real time    0.0002
    EDDIAG:  cpu time   98.1222: real time   98.5243
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time  196.4559: real time  197.3918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9863140E-06  (-0.6299462E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4419065 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.76632537
  Ewald energy   TEWEN  =     -1057.33163635
  -Hartree energ DENC   =      -746.47251632
  -exchange      EXHF   =        92.46436976
  -V(xc)+E(xc)   XCENC  =       120.76856959
  PAW double counting   =      3691.93754663    -3701.63396373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.69702109
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15058256 eV

  energy without entropy =      -95.15058256  energy(sigma->0) =      -95.15058256
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8849


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -49.0330       2 -49.0329       3 -49.0332       4 -49.0327       5 -30.3795
       6 -30.3788       7 -30.3788       8 -30.3787       9 -60.8806      10 -60.8809
      11 -60.8804      12 -60.8809
 
 
 
 E-fermi :   3.3421     XC(G=0):  -8.3823     alpha+bet :-10.8231


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.9702      2.00000
      2     -16.2076      2.00000
      3     -15.5073      2.00000
      4     -15.3005      2.00000
      5     -11.8238      2.00000
      6     -10.0515      2.00000
      7      -9.3504      2.00000
      8      -7.6976      2.00000
      9      -7.2475      2.00000
     10      -6.3261      2.00000
     11      -5.6366      2.00000
     12      -5.0101      2.00000
     13      -4.3734      2.00000
     14      -3.6198      2.00000
     15      -2.2922      2.00000
     16      -1.5114      2.00000
     17       1.1614      2.00000
     18       1.9952      2.00000
     19       2.8226      2.00000
     20       3.0540      2.00000
     21      10.2078      0.00000
     22      10.9255      0.00000
     23      11.0970      0.00000
     24      12.1814      0.00000
     25      12.7860      0.00000
     26      12.7971      0.00000
     27      14.0339      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.5063      2.00000
      2     -17.0417      2.00000
      3     -15.9135      2.00000
      4     -15.3253      2.00000
      5     -11.2481      2.00000
      6     -10.6833      2.00000
      7      -9.6418      2.00000
      8      -7.1900      2.00000
      9      -6.6938      2.00000
     10      -5.1397      2.00000
     11      -4.9595      2.00000
     12      -4.4801      2.00000
     13      -4.2266      2.00000
     14      -3.8110      2.00000
     15      -3.0370      2.00000
     16      -2.2090      2.00000
     17       1.4540      2.00000
     18       1.4778      2.00000
     19       2.1067      2.00000
     20       2.5889      2.00000
     21      10.4217      0.00000
     22      11.7730      0.00000
     23      12.0690      0.00000
     24      12.1875      0.00000
     25      13.0356      0.00000
     26      13.0912      0.00000
     27      13.5882      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.1471      2.00000
      2     -19.1465      2.00000
      3     -15.3254      2.00000
      4     -15.3246      2.00000
      5     -11.9047      2.00000
      6     -11.9029      2.00000
      7      -6.8415      2.00000
      8      -6.8402      2.00000
      9      -6.0529      2.00000
     10      -6.0523      2.00000
     11      -4.8962      2.00000
     12      -4.8956      2.00000
     13      -3.2149      2.00000
     14      -3.2142      2.00000
     15      -2.9880      2.00000
     16      -2.9879      2.00000
     17       0.9668      2.00000
     18       0.9699      2.00000
     19       1.9496      2.00000
     20       1.9505      2.00000
     21      11.2340      0.00000
     22      11.2350      0.00000
     23      11.7153      0.00000
     24      11.7166      0.00000
     25      13.4138      0.00000
     26      13.4141      0.00000
     27      13.8391      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.5963      2.00000
      2     -17.8483      2.00000
      3     -15.0194      2.00000
      4     -14.3119      2.00000
      5     -11.7147      2.00000
      6     -11.2870      2.00000
      7      -7.9395      2.00000
      8      -7.7721      2.00000
      9      -7.6692      2.00000
     10      -6.6240      2.00000
     11      -5.5965      2.00000
     12      -4.0844      2.00000
     13      -3.9812      2.00000
     14      -3.1228      2.00000
     15      -3.0428      2.00000
     16      -1.4878      2.00000
     17       0.8556      2.00000
     18       1.8925      2.00000
     19       2.3688      2.00000
     20       2.6575      2.00000
     21       9.6226      0.00000
     22      11.0428      0.00000
     23      11.8389      0.00000
     24      12.1444      0.00000
     25      12.4804      0.00000
     26      13.0165      0.00000
     27      13.4780      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1259      2.00000
      2     -17.4629      2.00000
      3     -16.7309      2.00000
      4     -14.8979      2.00000
      5     -11.6807      2.00000
      6      -9.8216      2.00000
      7      -9.1748      2.00000
      8      -7.0598      2.00000
      9      -6.5646      2.00000
     10      -5.8459      2.00000
     11      -5.6081      2.00000
     12      -4.0104      2.00000
     13      -3.8480      2.00000
     14      -3.2095      2.00000
     15      -2.9591      2.00000
     16      -1.9925      2.00000
     17       0.8180      2.00000
     18       1.4252      2.00000
     19       1.5479      2.00000
     20       2.3690      2.00000
     21      10.0498      0.00000
     22      11.2653      0.00000
     23      11.8877      0.00000
     24      12.4925      0.00000
     25      12.7142      0.00000
     26      13.2688      0.00000
     27      13.7349      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.8106      2.00000
      2     -18.7792      2.00000
      3     -16.3386      2.00000
      4     -16.3039      2.00000
      5     -10.9522      2.00000
      6     -10.8296      2.00000
      7      -7.7364      2.00000
      8      -7.6032      2.00000
      9      -5.5238      2.00000
     10      -5.2594      2.00000
     11      -4.6892      2.00000
     12      -4.5173      2.00000
     13      -3.2336      2.00000
     14      -3.2051      2.00000
     15      -3.1183      2.00000
     16      -2.9750      2.00000
     17       0.6850      2.00000
     18       1.0489      2.00000
     19       1.1306      2.00000
     20       1.7350      2.00000
     21      10.9622      0.00000
     22      11.0416      0.00000
     23      11.7706      0.00000
     24      12.0814      0.00000
     25      13.0054      0.00000
     26      13.4726      0.00000
     27      14.0502      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1497      2.00000
      2     -17.4333      2.00000
      3     -16.7118      2.00000
      4     -14.8960      2.00000
      5     -11.6107      2.00000
      6      -9.8762      2.00000
      7      -9.2224      2.00000
      8      -7.1875      2.00000
      9      -6.4187      2.00000
     10      -5.9074      2.00000
     11      -5.5487      2.00000
     12      -4.0886      2.00000
     13      -3.8745      2.00000
     14      -3.3719      2.00000
     15      -2.9499      2.00000
     16      -2.0388      2.00000
     17       1.1720      2.00000
     18       1.5022      2.00000
     19       1.9227      2.00000
     20       1.9380      2.00000
     21       9.8267      0.00000
     22      11.6583      0.00000
     23      11.7936      0.00000
     24      12.7699      0.00000
     25      12.8119      0.00000
     26      13.3209      0.00000
     27      13.7409      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.5311      2.00000
      2     -19.4908      2.00000
      3     -14.3516      2.00000
      4     -14.3315      2.00000
      5     -11.6672      2.00000
      6     -11.6493      2.00000
      7      -8.4124      2.00000
      8      -8.2537      2.00000
      9      -6.2629      2.00000
     10      -6.0810      2.00000
     11      -5.0594      2.00000
     12      -5.0029      2.00000
     13      -3.8754      2.00000
     14      -3.3029      2.00000
     15      -2.0768      2.00000
     16      -1.8767      2.00000
     17       0.9463      2.00000
     18       1.2190      2.00000
     19       1.9316      2.00000
     20       2.2376      2.00000
     21      10.1129      0.00000
     22      11.2332      0.00000
     23      11.9509      0.00000
     24      12.1222      0.00000
     25      12.6007      0.00000
     26      12.8592      0.00000
     27      14.1818      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.0926      2.00000
      2     -19.0475      2.00000
      3     -15.8527      2.00000
      4     -15.8230      2.00000
      5     -10.7911      2.00000
      6     -10.6304      2.00000
      7      -7.5242      2.00000
      8      -7.4213      2.00000
      9      -6.8249      2.00000
     10      -6.7482      2.00000
     11      -4.6849      2.00000
     12      -4.4862      2.00000
     13      -3.6595      2.00000
     14      -3.1417      2.00000
     15      -2.1648      2.00000
     16      -2.1136      2.00000
     17       0.6754      2.00000
     18       0.8737      2.00000
     19       1.3164      2.00000
     20       1.9001      2.00000
     21      10.4693      0.00000
     22      11.0567      0.00000
     23      11.5294      0.00000
     24      12.3644      0.00000
     25      12.9340      0.00000
     26      13.3358      0.00000
     27      13.9416      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.8071      2.00000
      2     -17.8063      2.00000
      3     -17.7622      2.00000
      4     -17.7616      2.00000
      5      -9.3695      2.00000
      6      -9.3622      2.00000
      7      -9.1245      2.00000
      8      -9.1184      2.00000
      9      -4.4364      2.00000
     10      -4.4315      2.00000
     11      -4.3065      2.00000
     12      -4.3030      2.00000
     13      -3.3340      2.00000
     14      -3.3209      2.00000
     15      -3.2744      2.00000
     16      -3.2610      2.00000
     17       0.3735      2.00000
     18       0.3804      2.00000
     19       1.1086      2.00000
     20       1.1147      2.00000
     21      11.5033      0.00000
     22      11.5137      0.00000
     23      11.9846      0.00000
     24      11.9883      0.00000
     25      13.0018      0.00000
     26      13.0305      0.00000
     27      13.4950      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.9454      2.00000
      2     -16.2716      2.00000
      3     -15.5228      2.00000
      4     -15.3161      2.00000
      5     -11.8234      2.00000
      6     -10.0041      2.00000
      7      -9.4911      2.00000
      8      -7.8401      2.00000
      9      -6.8627      2.00000
     10      -6.2957      2.00000
     11      -5.4441      2.00000
     12      -5.2203      2.00000
     13      -4.0226      2.00000
     14      -3.5933      2.00000
     15      -2.3546      2.00000
     16      -1.5522      2.00000
     17       0.8966      2.00000
     18       1.9805      2.00000
     19       2.4610      2.00000
     20       3.2603      2.00000
     21      10.1916      0.00000
     22      10.6495      0.00000
     23      10.9649      0.00000
     24      11.2302      0.00000
     25      12.3194      0.00000
     26      12.7642      0.00000
     27      14.7981      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4718      2.00000
      2     -17.0683      2.00000
      3     -15.9943      2.00000
      4     -15.3374      2.00000
      5     -11.1735      2.00000
      6     -10.7392      2.00000
      7      -9.6179      2.00000
      8      -7.4884      2.00000
      9      -6.2992      2.00000
     10      -5.0288      2.00000
     11      -4.8800      2.00000
     12      -4.3955      2.00000
     13      -4.0623      2.00000
     14      -3.9520      2.00000
     15      -3.0963      2.00000
     16      -1.9634      2.00000
     17       0.9496      2.00000
     18       1.5128      2.00000
     19       1.6207      2.00000
     20       2.9098      2.00000
     21      10.1579      0.00000
     22      11.0073      0.00000
     23      11.9549      0.00000
     24      12.2918      0.00000
     25      12.7334      0.00000
     26      12.7998      0.00000
     27      14.0490      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.1683      2.00000
      2     -19.1236      2.00000
      3     -15.3534      2.00000
      4     -15.2994      2.00000
      5     -11.9404      2.00000
      6     -11.8695      2.00000
      7      -6.8445      2.00000
      8      -6.8042      2.00000
      9      -6.2961      2.00000
     10      -5.7707      2.00000
     11      -5.1098      2.00000
     12      -4.7444      2.00000
     13      -3.2188      2.00000
     14      -3.2048      2.00000
     15      -3.0353      2.00000
     16      -2.9436      2.00000
     17       0.6970      2.00000
     18       1.3730      2.00000
     19       1.5179      2.00000
     20       2.2969      2.00000
     21      10.6515      0.00000
     22      11.6024      0.00000
     23      11.6481      0.00000
     24      11.8437      0.00000
     25      13.3367      0.00000
     26      13.4699      0.00000
     27      13.6611      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.5058      2.00000
      2     -17.0407      2.00000
      3     -15.9146      2.00000
      4     -15.3259      2.00000
      5     -11.2515      2.00000
      6     -10.6858      2.00000
      7      -9.6413      2.00000
      8      -7.1972      2.00000
      9      -6.6830      2.00000
     10      -5.1273      2.00000
     11      -4.9662      2.00000
     12      -4.4729      2.00000
     13      -4.2321      2.00000
     14      -3.8121      2.00000
     15      -3.0347      2.00000
     16      -2.2066      2.00000
     17       1.4491      2.00000
     18       1.4812      2.00000
     19       2.1237      2.00000
     20       2.5737      2.00000
     21      10.4209      0.00000
     22      11.7533      0.00000
     23      12.0464      0.00000
     24      12.1896      0.00000
     25      13.0331      0.00000
     26      13.0823      0.00000
     27      13.5652      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5607      2.00000
      2     -17.8937      2.00000
      3     -15.0399      2.00000
      4     -14.3657      2.00000
      5     -11.6926      2.00000
      6     -11.3543      2.00000
      7      -7.9343      2.00000
      8      -7.6762      2.00000
      9      -7.5512      2.00000
     10      -6.7914      2.00000
     11      -5.0820      2.00000
     12      -4.1578      2.00000
     13      -3.9343      2.00000
     14      -3.2245      2.00000
     15      -3.0356      2.00000
     16      -1.4304      2.00000
     17       0.5702      2.00000
     18       1.8129      2.00000
     19       2.0013      2.00000
     20       2.9504      2.00000
     21       9.9348      0.00000
     22      10.7320      0.00000
     23      11.2507      0.00000
     24      11.6594      0.00000
     25      12.2154      0.00000
     26      13.0496      0.00000
     27      14.1291      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1009      2.00000
      2     -17.4939      2.00000
      3     -16.7483      2.00000
      4     -14.9020      2.00000
      5     -11.7512      2.00000
      6      -9.7665      2.00000
      7      -9.1308      2.00000
      8      -6.8273      2.00000
      9      -6.7653      2.00000
     10      -5.8056      2.00000
     11      -5.6863      2.00000
     12      -3.8910      2.00000
     13      -3.8501      2.00000
     14      -3.0408      2.00000
     15      -2.9943      2.00000
     16      -1.9365      2.00000
     17       0.4928      2.00000
     18       1.1536      2.00000
     19       1.5980      2.00000
     20       2.6042      2.00000
     21      10.1495      0.00000
     22      11.3038      0.00000
     23      11.4732      0.00000
     24      12.0017      0.00000
     25      12.8909      0.00000
     26      13.0741      0.00000
     27      13.8087      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8098      2.00000
      2     -18.7784      2.00000
      3     -16.3396      2.00000
      4     -16.3049      2.00000
      5     -10.9564      2.00000
      6     -10.8340      2.00000
      7      -7.7285      2.00000
      8      -7.5948      2.00000
      9      -5.5321      2.00000
     10      -5.2725      2.00000
     11      -4.6821      2.00000
     12      -4.5149      2.00000
     13      -3.2331      2.00000
     14      -3.2034      2.00000
     15      -3.1117      2.00000
     16      -2.9669      2.00000
     17       0.6939      2.00000
     18       1.0558      2.00000
     19       1.1202      2.00000
     20       1.7211      2.00000
     21      10.9503      0.00000
     22      11.0472      0.00000
     23      11.7751      0.00000
     24      12.0870      0.00000
     25      12.9867      0.00000
     26      13.4773      0.00000
     27      14.0523      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1252      2.00000
      2     -17.4639      2.00000
      3     -16.7296      2.00000
      4     -14.8990      2.00000
      5     -11.6844      2.00000
      6      -9.8193      2.00000
      7      -9.1826      2.00000
      8      -7.0540      2.00000
      9      -6.5680      2.00000
     10      -5.8332      2.00000
     11      -5.6085      2.00000
     12      -4.0040      2.00000
     13      -3.8586      2.00000
     14      -3.2046      2.00000
     15      -2.9587      2.00000
     16      -1.9886      2.00000
     17       0.8092      2.00000
     18       1.4304      2.00000
     19       1.5655      2.00000
     20       2.3495      2.00000
     21      10.0542      0.00000
     22      11.2545      0.00000
     23      11.8800      0.00000
     24      12.4831      0.00000
     25      12.6964      0.00000
     26      13.2964      0.00000
     27      13.7408      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.5370      2.00000
      2     -19.4847      2.00000
      3     -14.3469      2.00000
      4     -14.3369      2.00000
      5     -11.7287      2.00000
      6     -11.5875      2.00000
      7      -8.4247      2.00000
      8      -8.2260      2.00000
      9      -6.2453      2.00000
     10      -6.1255      2.00000
     11      -5.1119      2.00000
     12      -4.9239      2.00000
     13      -3.9116      2.00000
     14      -3.3059      2.00000
     15      -2.1264      2.00000
     16      -1.8120      2.00000
     17       1.1231      2.00000
     18       1.1453      2.00000
     19       1.7138      2.00000
     20       2.3866      2.00000
     21      10.0388      0.00000
     22      11.3638      0.00000
     23      11.7534      0.00000
     24      12.2152      0.00000
     25      12.3270      0.00000
     26      13.1516      0.00000
     27      13.9268      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0927      2.00000
      2     -19.0474      2.00000
      3     -15.8524      2.00000
      4     -15.8233      2.00000
      5     -10.7941      2.00000
      6     -10.6274      2.00000
      7      -7.5189      2.00000
      8      -7.4263      2.00000
      9      -6.8242      2.00000
     10      -6.7494      2.00000
     11      -4.6878      2.00000
     12      -4.4809      2.00000
     13      -3.6658      2.00000
     14      -3.1379      2.00000
     15      -2.1629      2.00000
     16      -2.1153      2.00000
     17       0.6693      2.00000
     18       0.8817      2.00000
     19       1.3248      2.00000
     20       1.8896      2.00000
     21      10.4679      0.00000
     22      11.0617      0.00000
     23      11.5229      0.00000
     24      12.3672      0.00000
     25      12.9269      0.00000
     26      13.3413      0.00000
     27      13.9740      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.8022      2.00000
      2     -17.8018      2.00000
      3     -17.7670      2.00000
      4     -17.7666      2.00000
      5      -9.2701      2.00000
      6      -9.2697      2.00000
      7      -9.2230      2.00000
      8      -9.2223      2.00000
      9      -4.4321      2.00000
     10      -4.4319      2.00000
     11      -4.3033      2.00000
     12      -4.3031      2.00000
     13      -3.3095      2.00000
     14      -3.3089      2.00000
     15      -3.2840      2.00000
     16      -3.2831      2.00000
     17       0.6148      2.00000
     18       0.6160      2.00000
     19       0.8471      2.00000
     20       0.8474      2.00000
     21      11.6040      0.00000
     22      11.6050      0.00000
     23      11.9867      0.00000
     24      11.9878      0.00000
     25      13.1981      0.00000
     26      13.2002      0.00000
     27      13.3565      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0928      2.00000
      2     -19.0473      2.00000
      3     -15.8526      2.00000
      4     -15.8231      2.00000
      5     -10.7940      2.00000
      6     -10.6273      2.00000
      7      -7.5189      2.00000
      8      -7.4267      2.00000
      9      -6.8245      2.00000
     10      -6.7491      2.00000
     11      -4.6873      2.00000
     12      -4.4812      2.00000
     13      -3.6661      2.00000
     14      -3.1378      2.00000
     15      -2.1624      2.00000
     16      -2.1159      2.00000
     17       0.6692      2.00000
     18       0.8816      2.00000
     19       1.3243      2.00000
     20       1.8906      2.00000
     21      10.4675      0.00000
     22      11.0617      0.00000
     23      11.5231      0.00000
     24      12.3664      0.00000
     25      12.9262      0.00000
     26      13.3424      0.00000
     27      13.9420      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5963      2.00000
      2     -17.8483      2.00000
      3     -15.0194      2.00000
      4     -14.3119      2.00000
      5     -11.7147      2.00000
      6     -11.2871      2.00000
      7      -7.9390      2.00000
      8      -7.7722      2.00000
      9      -7.6695      2.00000
     10      -6.6241      2.00000
     11      -5.5964      2.00000
     12      -4.0843      2.00000
     13      -3.9813      2.00000
     14      -3.1225      2.00000
     15      -3.0428      2.00000
     16      -1.4879      2.00000
     17       0.8557      2.00000
     18       1.8926      2.00000
     19       2.3687      2.00000
     20       2.6573      2.00000
     21       9.6226      0.00000
     22      11.0436      0.00000
     23      11.8380      0.00000
     24      12.1438      0.00000
     25      12.4800      0.00000
     26      13.0167      0.00000
     27      13.4779      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1259      2.00000
      2     -17.4630      2.00000
      3     -16.7310      2.00000
      4     -14.8976      2.00000
      5     -11.6805      2.00000
      6      -9.8216      2.00000
      7      -9.1754      2.00000
      8      -7.0600      2.00000
      9      -6.5647      2.00000
     10      -5.8455      2.00000
     11      -5.6079      2.00000
     12      -4.0097      2.00000
     13      -3.8478      2.00000
     14      -3.2100      2.00000
     15      -2.9586      2.00000
     16      -1.9931      2.00000
     17       0.8175      2.00000
     18       1.4258      2.00000
     19       1.5474      2.00000
     20       2.3692      2.00000
     21      10.0496      0.00000
     22      11.2654      0.00000
     23      11.8875      0.00000
     24      12.4923      0.00000
     25      12.7148      0.00000
     26      13.2685      0.00000
     27      13.7390      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8107      2.00000
      2     -18.7792      2.00000
      3     -16.3387      2.00000
      4     -16.3037      2.00000
      5     -10.9517      2.00000
      6     -10.8301      2.00000
      7      -7.7367      2.00000
      8      -7.6028      2.00000
      9      -5.5236      2.00000
     10      -5.2595      2.00000
     11      -4.6891      2.00000
     12      -4.5175      2.00000
     13      -3.2336      2.00000
     14      -3.2055      2.00000
     15      -3.1185      2.00000
     16      -2.9743      2.00000
     17       0.6844      2.00000
     18       1.0496      2.00000
     19       1.1301      2.00000
     20       1.7355      2.00000
     21      10.9622      0.00000
     22      11.0418      0.00000
     23      11.7710      0.00000
     24      12.0806      0.00000
     25      13.0044      0.00000
     26      13.4731      0.00000
     27      14.0512      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1498      2.00000
      2     -17.4332      2.00000
      3     -16.7117      2.00000
      4     -14.8962      2.00000
      5     -11.6109      2.00000
      6      -9.8764      2.00000
      7      -9.2218      2.00000
      8      -7.1873      2.00000
      9      -6.4184      2.00000
     10      -5.9074      2.00000
     11      -5.5495      2.00000
     12      -4.0897      2.00000
     13      -3.8745      2.00000
     14      -3.3714      2.00000
     15      -2.9498      2.00000
     16      -2.0384      2.00000
     17       1.1726      2.00000
     18       1.5017      2.00000
     19       1.9232      2.00000
     20       1.9375      2.00000
     21       9.8270      0.00000
     22      11.6584      0.00000
     23      11.7940      0.00000
     24      12.7693      0.00000
     25      12.8105      0.00000
     26      13.3210      0.00000
     27      13.7339      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.9200      2.00000
      2     -16.3358      2.00000
      3     -15.5382      2.00000
      4     -15.3315      2.00000
      5     -11.8234      2.00000
      6      -9.9565      2.00000
      7      -9.6131      2.00000
      8      -7.9004      2.00000
      9      -6.5570      2.00000
     10      -6.2642      2.00000
     11      -5.3765      2.00000
     12      -5.2266      2.00000
     13      -3.7555      2.00000
     14      -3.5631      2.00000
     15      -2.4505      2.00000
     16      -1.5965      2.00000
     17       0.6701      2.00000
     18       2.0863      2.00000
     19       2.2215      2.00000
     20       3.2027      2.00000
     21       9.9897      0.00000
     22      10.3654      0.00000
     23      10.7271      0.00000
     24      11.1676      0.00000
     25      11.7943      0.00000
     26      12.6948      0.00000
     27      15.1426      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.4713      2.00000
      2     -17.0673      2.00000
      3     -15.9954      2.00000
      4     -15.3379      2.00000
      5     -11.1770      2.00000
      6     -10.7417      2.00000
      7      -9.6174      2.00000
      8      -7.4905      2.00000
      9      -6.2938      2.00000
     10      -5.0213      2.00000
     11      -4.8792      2.00000
     12      -4.3868      2.00000
     13      -4.0715      2.00000
     14      -3.9547      2.00000
     15      -3.0934      2.00000
     16      -1.9610      2.00000
     17       0.9447      2.00000
     18       1.5288      2.00000
     19       1.6241      2.00000
     20       2.8949      2.00000
     21      10.1503      0.00000
     22      11.0016      0.00000
     23      11.9472      0.00000
     24      12.2803      0.00000
     25      12.7263      0.00000
     26      12.8010      0.00000
     27      14.0217      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.1459      2.00000
      2     -19.1453      2.00000
      3     -15.3273      2.00000
      4     -15.3264      2.00000
      5     -11.9087      2.00000
      6     -11.9070      2.00000
      7      -6.8289      2.00000
      8      -6.8272      2.00000
      9      -6.0691      2.00000
     10      -6.0682      2.00000
     11      -4.8879      2.00000
     12      -4.8873      2.00000
     13      -3.2042      2.00000
     14      -3.2032      2.00000
     15      -2.9905      2.00000
     16      -2.9901      2.00000
     17       0.9827      2.00000
     18       0.9860      2.00000
     19       1.9315      2.00000
     20       1.9324      2.00000
     21      11.2097      0.00000
     22      11.2117      0.00000
     23      11.7117      0.00000
     24      11.7131      0.00000
     25      13.4042      0.00000
     26      13.4045      0.00000
     27      13.8278      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.5607      2.00000
      2     -17.8937      2.00000
      3     -15.0399      2.00000
      4     -14.3657      2.00000
      5     -11.6926      2.00000
      6     -11.3544      2.00000
      7      -7.9340      2.00000
      8      -7.6760      2.00000
      9      -7.5516      2.00000
     10      -6.7915      2.00000
     11      -5.0820      2.00000
     12      -4.1579      2.00000
     13      -3.9342      2.00000
     14      -3.2241      2.00000
     15      -3.0356      2.00000
     16      -1.4305      2.00000
     17       0.5704      2.00000
     18       1.8131      2.00000
     19       2.0012      2.00000
     20       2.9502      2.00000
     21       9.9348      0.00000
     22      10.7326      0.00000
     23      11.2507      0.00000
     24      11.6587      0.00000
     25      12.2148      0.00000
     26      13.0498      0.00000
     27      14.1290      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1253      2.00000
      2     -17.4638      2.00000
      3     -16.7295      2.00000
      4     -14.8993      2.00000
      5     -11.6847      2.00000
      6      -9.8196      2.00000
      7      -9.1818      2.00000
      8      -7.0538      2.00000
      9      -6.5679      2.00000
     10      -5.8328      2.00000
     11      -5.6094      2.00000
     12      -4.0048      2.00000
     13      -3.8583      2.00000
     14      -3.2048      2.00000
     15      -2.9583      2.00000
     16      -1.9880      2.00000
     17       0.8100      2.00000
     18       1.4302      2.00000
     19       1.5657      2.00000
     20       2.3487      2.00000
     21      10.0545      0.00000
     22      11.2549      0.00000
     23      11.8796      0.00000
     24      12.4827      0.00000
     25      12.6958      0.00000
     26      13.2962      0.00000
     27      13.7425      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.8099      2.00000
      2     -18.7783      2.00000
      3     -16.3398      2.00000
      4     -16.3047      2.00000
      5     -10.9558      2.00000
      6     -10.8345      2.00000
      7      -7.7290      2.00000
      8      -7.5943      2.00000
      9      -5.5318      2.00000
     10      -5.2728      2.00000
     11      -4.6819      2.00000
     12      -4.5151      2.00000
     13      -3.2335      2.00000
     14      -3.2038      2.00000
     15      -3.1115      2.00000
     16      -2.9663      2.00000
     17       0.6938      2.00000
     18       1.0549      2.00000
     19       1.1203      2.00000
     20       1.7221      2.00000
     21      10.9504      0.00000
     22      11.0475      0.00000
     23      11.7752      0.00000
     24      12.0863      0.00000
     25      12.9865      0.00000
     26      13.4768      0.00000
     27      14.0535      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1008      2.00000
      2     -17.4940      2.00000
      3     -16.7484      2.00000
      4     -14.9018      2.00000
      5     -11.7510      2.00000
      6      -9.7663      2.00000
      7      -9.1315      2.00000
      8      -6.8275      2.00000
      9      -6.7653      2.00000
     10      -5.8056      2.00000
     11      -5.6858      2.00000
     12      -3.8905      2.00000
     13      -3.8501      2.00000
     14      -3.0406      2.00000
     15      -2.9943      2.00000
     16      -1.9372      2.00000
     17       0.4920      2.00000
     18       1.1537      2.00000
     19       1.5981      2.00000
     20       2.6047      2.00000
     21      10.1489      0.00000
     22      11.3046      0.00000
     23      11.4731      0.00000
     24      12.0016      0.00000
     25      12.8918      0.00000
     26      13.0742      0.00000
     27      13.8078      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.5310      2.00000
      2     -19.4909      2.00000
      3     -14.3513      2.00000
      4     -14.3319      2.00000
      5     -11.6680      2.00000
      6     -11.6487      2.00000
      7      -8.4117      2.00000
      8      -8.2545      2.00000
      9      -6.2627      2.00000
     10      -6.0806      2.00000
     11      -5.0596      2.00000
     12      -5.0031      2.00000
     13      -3.8757      2.00000
     14      -3.3020      2.00000
     15      -2.0778      2.00000
     16      -1.8756      2.00000
     17       0.9455      2.00000
     18       1.2200      2.00000
     19       1.9318      2.00000
     20       2.2370      2.00000
     21      10.1129      0.00000
     22      11.2337      0.00000
     23      11.9524      0.00000
     24      12.1217      0.00000
     25      12.5994      0.00000
     26      12.8592      0.00000
     27      14.1810      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.0926      2.00000
      2     -19.0475      2.00000
      3     -15.8528      2.00000
      4     -15.8229      2.00000
      5     -10.7912      2.00000
      6     -10.6304      2.00000
      7      -7.5240      2.00000
      8      -7.4211      2.00000
      9      -6.8253      2.00000
     10      -6.7481      2.00000
     11      -4.6845      2.00000
     12      -4.4870      2.00000
     13      -3.6597      2.00000
     14      -3.1407      2.00000
     15      -2.1651      2.00000
     16      -2.1134      2.00000
     17       0.6744      2.00000
     18       0.8746      2.00000
     19       1.3159      2.00000
     20       1.9006      2.00000
     21      10.4690      0.00000
     22      11.0571      0.00000
     23      11.5291      0.00000
     24      12.3643      0.00000
     25      12.9333      0.00000
     26      13.3368      0.00000
     27      13.9465      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.8074      2.00000
      2     -17.8064      2.00000
      3     -17.7619      2.00000
      4     -17.7616      2.00000
      5      -9.3697      2.00000
      6      -9.3618      2.00000
      7      -9.1251      2.00000
      8      -9.1180      2.00000
      9      -4.4370      2.00000
     10      -4.4320      2.00000
     11      -4.3056      2.00000
     12      -4.3024      2.00000
     13      -3.3344      2.00000
     14      -3.3211      2.00000
     15      -3.2738      2.00000
     16      -3.2614      2.00000
     17       0.3720      2.00000
     18       0.3799      2.00000
     19       1.1097      2.00000
     20       1.1157      2.00000
     21      11.5037      0.00000
     22      11.5130      0.00000
     23      11.9839      0.00000
     24      11.9891      0.00000
     25      13.0026      0.00000
     26      13.0301      0.00000
     27      13.5048      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.611  12.768  -0.003   0.006  -0.002   0.008  -0.016   0.006
 12.768  16.960  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.955  -0.001   0.001   7.765   0.003  -0.002
  0.006   0.007  -0.001  -3.952  -0.000   0.003   7.759   0.001
 -0.002  -0.003   0.001  -0.000  -3.956  -0.002   0.001   7.767
  0.008   0.010   7.765   0.003  -0.002 -17.351  -0.007   0.003
 -0.016  -0.022   0.003   7.759   0.001  -0.007 -17.337  -0.004
  0.006   0.008  -0.002   0.001   7.767   0.003  -0.004 -17.354
 total augmentation occupancy for first ion, spin component:           1
  7.306  -3.229  -0.090   0.082  -0.007  -0.025   0.031  -0.007
 -3.229   1.522   0.095  -0.133   0.036   0.017  -0.024   0.006
 -0.090   0.095   1.526  -0.077   0.013   0.139   0.004  -0.003
  0.082  -0.133  -0.077   1.624  -0.056   0.004   0.130   0.002
 -0.007   0.036   0.013  -0.056   1.493  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.031  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0034
    FORHF :  cpu time  149.1912: real time  150.0678
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.1162: real time    0.1165
    FORCOR:  cpu time    0.0976: real time    0.0988
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.93787

 E6    (eV) :    -1.0243
 E8    (eV) :    -0.9136
 % E8        : 47.14
    FORVDW:  cpu time    0.1366: real time    0.1373

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    89.76633    89.76633    89.76633
  Ewald     210.51103    35.85269 -1303.69759     0.04013     0.01452    -0.42108
  Hartree   611.65936   512.70276  -377.88737     0.01077     0.01970    -0.24375
  E(xc)    -131.22610  -131.43254  -132.22723     0.00028    -0.00006     0.00019
  Local   -1345.51495 -1081.54486  1107.92520    -0.04420    -0.03712     0.63745
  n-local   -71.37401   -74.49632   -82.92705     0.00049     0.00003    -0.00384
  augment     2.49611     2.90018     4.27644    -0.00021     0.00002     0.00046
  Kinetic   672.68114   685.33884   733.92198    -0.00903     0.00297     0.02847
  Fock      -37.04172   -37.20986   -37.46202    -0.00012     0.00006     0.00030
  vdW        -1.94748    -1.98000    -1.83451     0.00000    -0.00002    -0.00039
  -------------------------------------------------------------------------------------
  Total       0.00969    -0.10279    -0.14581    -0.00188     0.00009    -0.00220
  in kB       0.19564    -2.07525    -2.94388    -0.03801     0.00190    -0.04441
  external pressure =       -1.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       79.36
      direct lattice vectors                 reciprocal lattice vectors
     3.984647143  0.000131873 -0.000900008     0.250987135 -0.000000330  0.105741745
    -0.000033458  4.283465445  0.000092769     0.000016559  0.233453506  0.107520386
    -1.958975982 -2.141389694  4.649791465     0.000048580 -0.000004658  0.215081730

  length of vectors
     3.984647247  4.283465446  5.481213131     0.272352452  0.257023682  0.215081736


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.666E+01 -.344E+02 0.119E+03   0.847E+01 0.369E+02 -.124E+03   -.171E+01 -.243E+01 0.481E+01
   -.673E+01 0.344E+02 -.119E+03   0.854E+01 -.369E+02 0.124E+03   -.172E+01 0.243E+01 -.481E+01
   -.677E+01 -.344E+02 -.119E+03   0.858E+01 0.369E+02 0.124E+03   -.172E+01 -.243E+01 -.481E+01
   -.665E+01 0.344E+02 0.119E+03   0.846E+01 -.369E+02 -.124E+03   -.171E+01 0.243E+01 0.482E+01
   -.997E+01 -.237E+02 0.629E+02   0.116E+02 0.261E+02 -.685E+02   -.158E+01 -.233E+01 0.538E+01
   -.101E+02 0.237E+02 -.629E+02   0.117E+02 -.261E+02 0.685E+02   -.158E+01 0.233E+01 -.538E+01
   -.101E+02 -.237E+02 -.629E+02   0.117E+02 0.261E+02 0.685E+02   -.158E+01 -.233E+01 -.538E+01
   -.996E+01 0.237E+02 0.628E+02   0.116E+02 -.261E+02 -.685E+02   -.157E+01 0.233E+01 0.539E+01
   0.125E+02 -.395E+02 0.132E+03   -.202E+02 0.505E+02 -.150E+03   0.712E+01 -.102E+02 0.165E+02
   0.124E+02 0.395E+02 -.132E+03   -.201E+02 -.505E+02 0.150E+03   0.712E+01 0.102E+02 -.165E+02
   0.124E+02 -.395E+02 -.132E+03   -.202E+02 0.505E+02 0.149E+03   0.712E+01 -.102E+02 -.165E+02
   0.125E+02 0.395E+02 0.132E+03   -.202E+02 -.505E+02 -.150E+03   0.713E+01 0.102E+02 0.165E+02
 -----------------------------------------------------------------------------------------------
   -.170E+02 0.146E-02 0.200E-02   -.711E-14 0.711E-14 0.284E-13   0.153E+02 -.182E-02 -.153E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34169      1.71355      4.17709         0.021666     -0.025987     -0.047304
      0.30860      0.32617      0.72209         0.022179      0.026729      0.045984
      2.30084      1.71315      0.72154         0.022358     -0.025721      0.046697
     -1.65064      0.32648      4.17706         0.021032      0.026678     -0.045715
      0.63129      2.13003      3.21409         0.001361     -0.003266     -0.043970
      0.59896     -0.08932      1.68538         0.006681      0.000503      0.042817
      2.59070      2.12939      1.68467         0.007819     -0.002820      0.043496
      2.62314     -0.08897      3.21260         0.003686      0.000848     -0.041025
     -1.12078      1.66967      4.25974        -0.027320     -0.034650      0.015317
      2.83069      0.36989      0.63940        -0.025585      0.036830     -0.017863
      0.83838      1.66929      0.63914        -0.026420     -0.035280     -0.014919
      0.87153      0.37031      4.25903        -0.027458      0.036136      0.016486
 -----------------------------------------------------------------------------------
    total drift:                               -0.002745     -0.000066      0.000090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.08844973 eV

  energy  without entropy=      -97.08844973  energy(sigma->0) =      -97.08844973
  enthalpy is  TOTEN    =       -97.08840020 eV   P V=        0.00004953

 d Force =-0.1125859E-04[-0.201E-04,-0.239E-05]  d Energy = 0.1642564E-04-0.277E-04
 d Force = 0.1897501E+00[ 0.190E+00, 0.190E+00]  d Ewald  = 0.5080372E+00-0.318E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1077: real time    0.1080


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0111
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0172: real time    0.0173
    ORTHCH:  cpu time    0.0149: real time    0.0150
    CHARGE:  cpu time    0.0691: real time    0.0693
 writing wavefunctions
     LOOP+:  cpu time 1035.4476: real time 1040.8208


--------------------------------------- Iteration     13(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.0694: real time   98.4777
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.2430: real time   98.6520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4183659E-02  (-0.4356926E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4414500 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.80429474
  Ewald energy   TEWEN  =     -1059.09401004
  -Hartree energ DENC   =      -745.96647923
  -exchange      EXHF   =        92.47654176
  -V(xc)+E(xc)   XCENC  =       120.78492386
  PAW double counting   =      3690.87108121    -3700.57038893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.50022091
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14639791 eV

  energy without entropy =      -95.14639791  energy(sigma->0) =      -95.14639791
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   97.7208: real time   98.3976
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   97.8919: real time   98.5692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2833065E-02  (-0.1243891E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4414304 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.80429474
  Ewald energy   TEWEN  =     -1059.09401004
  -Hartree energ DENC   =      -745.05885712
  -exchange      EXHF   =        92.45978767
  -V(xc)+E(xc)   XCENC  =       120.76273643
  PAW double counting   =      3691.18248704    -3700.87790253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.37562679
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14923098 eV

  energy without entropy =      -95.14923098  energy(sigma->0) =      -95.14923098
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0081: real time    0.0081
    TRIAL :  cpu time   97.9219: real time   98.2843
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.0961: real time   98.4591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6869174E-03  (-0.3896883E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4417849 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.80429474
  Ewald energy   TEWEN  =     -1059.09401004
  -Hartree energ DENC   =      -744.71975554
  -exchange      EXHF   =        92.45633283
  -V(xc)+E(xc)   XCENC  =       120.75788433
  PAW double counting   =      3690.89023639    -3700.58507820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.70768202
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14991789 eV

  energy without entropy =      -95.14991789  energy(sigma->0) =      -95.14991789
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   97.8617: real time   98.4113
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.0329: real time   98.5829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2354773E-03  (-0.1427750E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4419462 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.80429474
  Ewald energy   TEWEN  =     -1059.09401004
  -Hartree energ DENC   =      -744.84333172
  -exchange      EXHF   =        92.46119718
  -V(xc)+E(xc)   XCENC  =       120.76417025
  PAW double counting   =      3690.62495095    -3700.32110622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.59417813
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15015337 eV

  energy without entropy =      -95.15015337  energy(sigma->0) =      -95.15015337
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.1276: real time   98.6257
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.2989: real time   98.7974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7390838E-04  (-0.4240747E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4418544 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.80429474
  Ewald energy   TEWEN  =     -1059.09401004
  -Hartree energ DENC   =      -744.98954411
  -exchange      EXHF   =        92.46422968
  -V(xc)+E(xc)   XCENC  =       120.76838112
  PAW double counting   =      3690.75988770    -3700.45672071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.45460529
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15022728 eV

  energy without entropy =      -95.15022728  energy(sigma->0) =      -95.15022728
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   98.0283: real time   98.6011
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   98.1998: real time   98.7729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2303212E-04  (-0.2503362E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4417200 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.80429474
  Ewald energy   TEWEN  =     -1059.09401004
  -Hartree energ DENC   =      -745.00720318
  -exchange      EXHF   =        92.46340802
  -V(xc)+E(xc)   XCENC  =       120.76761940
  PAW double counting   =      3691.10670372    -3700.80319243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.43573017
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15025031 eV

  energy without entropy =      -95.15025031  energy(sigma->0) =      -95.15025031
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0049
    TRIAL :  cpu time   98.0414: real time   98.5761
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.2125: real time   98.7476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1540213E-04  (-0.1061800E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4417000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.80429474
  Ewald energy   TEWEN  =     -1059.09401004
  -Hartree energ DENC   =      -744.96096585
  -exchange      EXHF   =        92.46163139
  -V(xc)+E(xc)   XCENC  =       120.76543257
  PAW double counting   =      3691.24194924    -3700.93791885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.47853854
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15026571 eV

  energy without entropy =      -95.15026571  energy(sigma->0) =      -95.15026571
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   98.1683: real time   98.5358
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.3396: real time   98.7075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6625066E-05  (-0.4325321E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4417441 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.80429474
  Ewald energy   TEWEN  =     -1059.09401004
  -Hartree energ DENC   =      -744.94031987
  -exchange      EXHF   =        92.46115019
  -V(xc)+E(xc)   XCENC  =       120.76479570
  PAW double counting   =      3691.11445425    -3700.81035650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.49814044
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15027234 eV

  energy without entropy =      -95.15027234  energy(sigma->0) =      -95.15027234
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   97.5989: real time   98.3088
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0716: real time    0.0718
    --------------------------------------------
      LOOP:  cpu time   97.7720: real time   98.4824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2845429E-05  (-0.1719638E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4417752 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.80429474
  Ewald energy   TEWEN  =     -1059.09401004
  -Hartree energ DENC   =      -744.94722923
  -exchange      EXHF   =        92.46150864
  -V(xc)+E(xc)   XCENC  =       120.76522513
  PAW double counting   =      3690.96337522    -3700.65945278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.49184649
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15027518 eV

  energy without entropy =      -95.15027518  energy(sigma->0) =      -95.15027518
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   98.2296: real time   98.5965
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0690: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   98.4004: real time   98.7687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1140843E-05  (-0.6892336E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4417773 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.80429474
  Ewald energy   TEWEN  =     -1059.09401004
  -Hartree energ DENC   =      -744.95578537
  -exchange      EXHF   =        92.46180242
  -V(xc)+E(xc)   XCENC  =       120.76559209
  PAW double counting   =      3690.91145190    -3700.60764589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.48383580
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15027632 eV

  energy without entropy =      -95.15027632  energy(sigma->0) =      -95.15027632
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0054: real time    0.0054
    TRIAL :  cpu time   97.9742: real time   98.5189
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   97.7957: real time   98.3080
    CHARGE:  cpu time    0.0691: real time    0.0703
    --------------------------------------------
      LOOP:  cpu time  195.9410: real time  196.9994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4740739E-06  (-0.3136820E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4417666 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.80429474
  Ewald energy   TEWEN  =     -1059.09401004
  -Hartree energ DENC   =      -744.95682522
  -exchange      EXHF   =        92.46171228
  -V(xc)+E(xc)   XCENC  =       120.76560484
  PAW double counting   =      3690.93612825    -3700.63232356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.48281451
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.15027680 eV

  energy without entropy =      -95.15027680  energy(sigma->0) =      -95.15027680
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9125


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -49.0284       2 -49.0284       3 -49.0286       4 -49.0282       5 -30.3787
       6 -30.3779       7 -30.3779       8 -30.3780       9 -60.8754      10 -60.8757
      11 -60.8753      12 -60.8758
 
 
 
 E-fermi :   3.3527     XC(G=0):  -8.3848     alpha+bet :-10.8277


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.9609      2.00000
      2     -16.2065      2.00000
      3     -15.4914      2.00000
      4     -15.2959      2.00000
      5     -11.8135      2.00000
      6     -10.0613      2.00000
      7      -9.3398      2.00000
      8      -7.6863      2.00000
      9      -7.2444      2.00000
     10      -6.3194      2.00000
     11      -5.6326      2.00000
     12      -4.9946      2.00000
     13      -4.3770      2.00000
     14      -3.6199      2.00000
     15      -2.2942      2.00000
     16      -1.5003      2.00000
     17       1.1701      2.00000
     18       2.0015      2.00000
     19       2.8216      2.00000
     20       3.0557      2.00000
     21      10.2145      0.00000
     22      10.9392      0.00000
     23      11.1144      0.00000
     24      12.1778      0.00000
     25      12.7876      0.00000
     26      12.7921      0.00000
     27      14.0455      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.4972      2.00000
      2     -17.0346      2.00000
      3     -15.9120      2.00000
      4     -15.3115      2.00000
      5     -11.2515      2.00000
      6     -10.6717      2.00000
      7      -9.6339      2.00000
      8      -7.1833      2.00000
      9      -6.6875      2.00000
     10      -5.1357      2.00000
     11      -4.9561      2.00000
     12      -4.4815      2.00000
     13      -4.2241      2.00000
     14      -3.7980      2.00000
     15      -3.0379      2.00000
     16      -2.2010      2.00000
     17       1.4622      2.00000
     18       1.4825      2.00000
     19       2.1072      2.00000
     20       2.5924      2.00000
     21      10.4275      0.00000
     22      11.7816      0.00000
     23      12.0650      0.00000
     24      12.2070      0.00000
     25      13.0325      0.00000
     26      13.0932      0.00000
     27      13.5876      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.1386      2.00000
      2     -19.1381      2.00000
      3     -15.3194      2.00000
      4     -15.3188      2.00000
      5     -11.8976      2.00000
      6     -11.8961      2.00000
      7      -6.8346      2.00000
      8      -6.8336      2.00000
      9      -6.0476      2.00000
     10      -6.0471      2.00000
     11      -4.8944      2.00000
     12      -4.8938      2.00000
     13      -3.2128      2.00000
     14      -3.2122      2.00000
     15      -2.9806      2.00000
     16      -2.9804      2.00000
     17       0.9701      2.00000
     18       0.9726      2.00000
     19       1.9559      2.00000
     20       1.9566      2.00000
     21      11.2380      0.00000
     22      11.2388      0.00000
     23      11.7122      0.00000
     24      11.7133      0.00000
     25      13.4242      0.00000
     26      13.4247      0.00000
     27      13.8395      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.5871      2.00000
      2     -17.8405      2.00000
      3     -15.0148      2.00000
      4     -14.3034      2.00000
      5     -11.7052      2.00000
      6     -11.2859      2.00000
      7      -7.9372      2.00000
      8      -7.7688      2.00000
      9      -7.6604      2.00000
     10      -6.6159      2.00000
     11      -5.5945      2.00000
     12      -4.0847      2.00000
     13      -3.9682      2.00000
     14      -3.1211      2.00000
     15      -3.0412      2.00000
     16      -1.4780      2.00000
     17       0.8622      2.00000
     18       1.8974      2.00000
     19       2.3686      2.00000
     20       2.6600      2.00000
     21       9.6298      0.00000
     22      11.0506      0.00000
     23      11.8499      0.00000
     24      12.1549      0.00000
     25      12.4834      0.00000
     26      13.0236      0.00000
     27      13.4748      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1168      2.00000
      2     -17.4556      2.00000
      3     -16.7240      2.00000
      4     -14.8906      2.00000
      5     -11.6761      2.00000
      6      -9.8143      2.00000
      7      -9.1708      2.00000
      8      -7.0545      2.00000
      9      -6.5575      2.00000
     10      -5.8436      2.00000
     11      -5.6026      2.00000
     12      -4.0074      2.00000
     13      -3.8458      2.00000
     14      -3.2084      2.00000
     15      -2.9493      2.00000
     16      -1.9845      2.00000
     17       0.8237      2.00000
     18       1.4302      2.00000
     19       1.5481      2.00000
     20       2.3744      2.00000
     21      10.0591      0.00000
     22      11.2624      0.00000
     23      11.8885      0.00000
     24      12.5070      0.00000
     25      12.7231      0.00000
     26      13.2697      0.00000
     27      13.7395      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.8025      2.00000
      2     -18.7707      2.00000
      3     -16.3319      2.00000
      4     -16.2967      2.00000
      5     -10.9467      2.00000
      6     -10.8234      2.00000
      7      -7.7314      2.00000
      8      -7.5970      2.00000
      9      -5.5205      2.00000
     10      -5.2544      2.00000
     11      -4.6863      2.00000
     12      -4.5138      2.00000
     13      -3.2296      2.00000
     14      -3.1982      2.00000
     15      -3.1120      2.00000
     16      -2.9717      2.00000
     17       0.6888      2.00000
     18       1.0532      2.00000
     19       1.1350      2.00000
     20       1.7428      2.00000
     21      10.9669      0.00000
     22      11.0482      0.00000
     23      11.7669      0.00000
     24      12.0810      0.00000
     25      13.0123      0.00000
     26      13.4766      0.00000
     27      14.0518      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1409      2.00000
      2     -17.4256      2.00000
      3     -16.7048      2.00000
      4     -14.8889      2.00000
      5     -11.6058      2.00000
      6      -9.8694      2.00000
      7      -9.2184      2.00000
      8      -7.1828      2.00000
      9      -6.4104      2.00000
     10      -5.9058      2.00000
     11      -5.5429      2.00000
     12      -4.0865      2.00000
     13      -3.8725      2.00000
     14      -3.3729      2.00000
     15      -2.9385      2.00000
     16      -2.0304      2.00000
     17       1.1797      2.00000
     18       1.5076      2.00000
     19       1.9251      2.00000
     20       1.9398      2.00000
     21       9.8336      0.00000
     22      11.6561      0.00000
     23      11.7929      0.00000
     24      12.7768      0.00000
     25      12.8206      0.00000
     26      13.3392      0.00000
     27      13.7452      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.5225      2.00000
      2     -19.4817      2.00000
      3     -14.3465      2.00000
      4     -14.3262      2.00000
      5     -11.6609      2.00000
      6     -11.6427      2.00000
      7      -8.4054      2.00000
      8      -8.2460      2.00000
      9      -6.2649      2.00000
     10      -6.0813      2.00000
     11      -5.0548      2.00000
     12      -4.9975      2.00000
     13      -3.8691      2.00000
     14      -3.2930      2.00000
     15      -2.0701      2.00000
     16      -1.8681      2.00000
     17       0.9474      2.00000
     18       1.2226      2.00000
     19       1.9331      2.00000
     20       2.2425      2.00000
     21      10.1207      0.00000
     22      11.2382      0.00000
     23      11.9586      0.00000
     24      12.1362      0.00000
     25      12.6001      0.00000
     26      12.8759      0.00000
     27      14.1720      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.0842      2.00000
      2     -19.0387      2.00000
      3     -15.8463      2.00000
      4     -15.8162      2.00000
      5     -10.7858      2.00000
      6     -10.6239      2.00000
      7      -7.5204      2.00000
      8      -7.4168      2.00000
      9      -6.8207      2.00000
     10      -6.7430      2.00000
     11      -4.6824      2.00000
     12      -4.4823      2.00000
     13      -3.6567      2.00000
     14      -3.1369      2.00000
     15      -2.1557      2.00000
     16      -2.1045      2.00000
     17       0.6787      2.00000
     18       0.8776      2.00000
     19       1.3198      2.00000
     20       1.9064      2.00000
     21      10.4767      0.00000
     22      11.0585      0.00000
     23      11.5251      0.00000
     24      12.3654      0.00000
     25      12.9483      0.00000
     26      13.3504      0.00000
     27      13.9439      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.7996      2.00000
      2     -17.7987      2.00000
      3     -17.7540      2.00000
      4     -17.7535      2.00000
      5      -9.3653      2.00000
      6      -9.3579      2.00000
      7      -9.1184      2.00000
      8      -9.1124      2.00000
      9      -4.4346      2.00000
     10      -4.4296      2.00000
     11      -4.3035      2.00000
     12      -4.3002      2.00000
     13      -3.3276      2.00000
     14      -3.3143      2.00000
     15      -3.2679      2.00000
     16      -3.2547      2.00000
     17       0.3779      2.00000
     18       0.3849      2.00000
     19       1.1159      2.00000
     20       1.1219      2.00000
     21      11.5066      0.00000
     22      11.5169      0.00000
     23      11.9884      0.00000
     24      11.9921      0.00000
     25      13.0056      0.00000
     26      13.0339      0.00000
     27      13.4906      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.9358      2.00000
      2     -16.2711      2.00000
      3     -15.5071      2.00000
      4     -15.3117      2.00000
      5     -11.8132      2.00000
      6     -10.0136      2.00000
      7      -9.4818      2.00000
      8      -7.8303      2.00000
      9      -6.8565      2.00000
     10      -6.2886      2.00000
     11      -5.4390      2.00000
     12      -5.2064      2.00000
     13      -4.0244      2.00000
     14      -3.5926      2.00000
     15      -2.3567      2.00000
     16      -1.5418      2.00000
     17       0.9035      2.00000
     18       1.9860      2.00000
     19       2.4580      2.00000
     20       3.2657      2.00000
     21      10.2010      0.00000
     22      10.6575      0.00000
     23      10.9634      0.00000
     24      11.2494      0.00000
     25      12.3298      0.00000
     26      12.7535      0.00000
     27      14.8086      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4623      2.00000
      2     -17.0615      2.00000
      3     -15.9935      2.00000
      4     -15.3235      2.00000
      5     -11.1765      2.00000
      6     -10.7280      2.00000
      7      -9.6098      2.00000
      8      -7.4823      2.00000
      9      -6.2918      2.00000
     10      -5.0244      2.00000
     11      -4.8755      2.00000
     12      -4.3965      2.00000
     13      -4.0588      2.00000
     14      -3.9396      2.00000
     15      -3.0972      2.00000
     16      -1.9560      2.00000
     17       0.9548      2.00000
     18       1.5110      2.00000
     19       1.6257      2.00000
     20       2.9170      2.00000
     21      10.1693      0.00000
     22      11.0027      0.00000
     23      11.9651      0.00000
     24      12.3059      0.00000
     25      12.7290      0.00000
     26      12.8045      0.00000
     27      14.0497      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.1601      2.00000
      2     -19.1149      2.00000
      3     -15.3480      2.00000
      4     -15.2930      2.00000
      5     -11.9334      2.00000
      6     -11.8626      2.00000
      7      -6.8377      2.00000
      8      -6.7971      2.00000
      9      -6.2925      2.00000
     10      -5.7633      2.00000
     11      -5.1091      2.00000
     12      -4.7423      2.00000
     13      -3.2172      2.00000
     14      -3.2026      2.00000
     15      -3.0278      2.00000
     16      -2.9358      2.00000
     17       0.6998      2.00000
     18       1.3769      2.00000
     19       1.5212      2.00000
     20       2.3055      2.00000
     21      10.6574      0.00000
     22      11.6057      0.00000
     23      11.6457      0.00000
     24      11.8383      0.00000
     25      13.3480      0.00000
     26      13.4659      0.00000
     27      13.6780      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4967      2.00000
      2     -17.0336      2.00000
      3     -15.9130      2.00000
      4     -15.3120      2.00000
      5     -11.2549      2.00000
      6     -10.6743      2.00000
      7      -9.6334      2.00000
      8      -7.1904      2.00000
      9      -6.6768      2.00000
     10      -5.1233      2.00000
     11      -4.9629      2.00000
     12      -4.4743      2.00000
     13      -4.2296      2.00000
     14      -3.7991      2.00000
     15      -3.0356      2.00000
     16      -2.1986      2.00000
     17       1.4573      2.00000
     18       1.4860      2.00000
     19       2.1242      2.00000
     20       2.5773      2.00000
     21      10.4267      0.00000
     22      11.7618      0.00000
     23      12.0427      0.00000
     24      12.2093      0.00000
     25      13.0300      0.00000
     26      13.0842      0.00000
     27      13.5649      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5511      2.00000
      2     -17.8865      2.00000
      3     -15.0355      2.00000
      4     -14.3574      2.00000
      5     -11.6829      2.00000
      6     -11.3534      2.00000
      7      -7.9347      2.00000
      8      -7.6666      2.00000
      9      -7.5450      2.00000
     10      -6.7840      2.00000
     11      -5.0786      2.00000
     12      -4.1461      2.00000
     13      -3.9333      2.00000
     14      -3.2224      2.00000
     15      -3.0326      2.00000
     16      -1.4225      2.00000
     17       0.5749      2.00000
     18       1.8150      2.00000
     19       2.0014      2.00000
     20       2.9566      2.00000
     21       9.9466      0.00000
     22      10.7346      0.00000
     23      11.2624      0.00000
     24      11.6665      0.00000
     25      12.2280      0.00000
     26      13.0404      0.00000
     27      14.1333      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0914      2.00000
      2     -17.4870      2.00000
      3     -16.7417      2.00000
      4     -14.8947      2.00000
      5     -11.7470      2.00000
      6      -9.7587      2.00000
      7      -9.1266      2.00000
      8      -6.8202      2.00000
      9      -6.7596      2.00000
     10      -5.8046      2.00000
     11      -5.6802      2.00000
     12      -3.8882      2.00000
     13      -3.8464      2.00000
     14      -3.0306      2.00000
     15      -2.9929      2.00000
     16      -1.9292      2.00000
     17       0.4967      2.00000
     18       1.1535      2.00000
     19       1.6025      2.00000
     20       2.6116      2.00000
     21      10.1616      0.00000
     22      11.3016      0.00000
     23      11.4771      0.00000
     24      12.0107      0.00000
     25      12.9013      0.00000
     26      13.0742      0.00000
     27      13.8046      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8017      2.00000
      2     -18.7699      2.00000
      3     -16.3329      2.00000
      4     -16.2978      2.00000
      5     -10.9509      2.00000
      6     -10.8278      2.00000
      7      -7.7235      2.00000
      8      -7.5886      2.00000
      9      -5.5288      2.00000
     10      -5.2675      2.00000
     11      -4.6792      2.00000
     12      -4.5114      2.00000
     13      -3.2286      2.00000
     14      -3.1966      2.00000
     15      -3.1057      2.00000
     16      -2.9637      2.00000
     17       0.6977      2.00000
     18       1.0598      2.00000
     19       1.1247      2.00000
     20       1.7289      2.00000
     21      10.9550      0.00000
     22      11.0538      0.00000
     23      11.7713      0.00000
     24      12.0870      0.00000
     25      12.9939      0.00000
     26      13.4811      0.00000
     27      14.0540      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1161      2.00000
      2     -17.4566      2.00000
      3     -16.7227      2.00000
      4     -14.8918      2.00000
      5     -11.6799      2.00000
      6      -9.8120      2.00000
      7      -9.1784      2.00000
      8      -7.0487      2.00000
      9      -6.5609      2.00000
     10      -5.8309      2.00000
     11      -5.6031      2.00000
     12      -4.0011      2.00000
     13      -3.8563      2.00000
     14      -3.2034      2.00000
     15      -2.9489      2.00000
     16      -1.9806      2.00000
     17       0.8150      2.00000
     18       1.4353      2.00000
     19       1.5657      2.00000
     20       2.3549      2.00000
     21      10.0637      0.00000
     22      11.2517      0.00000
     23      11.8809      0.00000
     24      12.4975      0.00000
     25      12.7051      0.00000
     26      13.2973      0.00000
     27      13.7439      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.5285      2.00000
      2     -19.4755      2.00000
      3     -14.3418      2.00000
      4     -14.3315      2.00000
      5     -11.7229      2.00000
      6     -11.5804      2.00000
      7      -8.4177      2.00000
      8      -8.2182      2.00000
      9      -6.2468      2.00000
     10      -6.1268      2.00000
     11      -5.1070      2.00000
     12      -4.9182      2.00000
     13      -3.9067      2.00000
     14      -3.2954      2.00000
     15      -2.1177      2.00000
     16      -1.8053      2.00000
     17       1.1248      2.00000
     18       1.1483      2.00000
     19       1.7151      2.00000
     20       2.3920      2.00000
     21      10.0467      0.00000
     22      11.3746      0.00000
     23      11.7500      0.00000
     24      12.2243      0.00000
     25      12.3443      0.00000
     26      13.1608      0.00000
     27      13.9193      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0843      2.00000
      2     -19.0386      2.00000
      3     -15.8461      2.00000
      4     -15.8165      2.00000
      5     -10.7888      2.00000
      6     -10.6209      2.00000
      7      -7.5151      2.00000
      8      -7.4219      2.00000
      9      -6.8200      2.00000
     10      -6.7443      2.00000
     11      -4.6854      2.00000
     12      -4.4770      2.00000
     13      -3.6630      2.00000
     14      -3.1331      2.00000
     15      -2.1537      2.00000
     16      -2.1064      2.00000
     17       0.6727      2.00000
     18       0.8855      2.00000
     19       1.3281      2.00000
     20       1.8960      2.00000
     21      10.4752      0.00000
     22      11.0635      0.00000
     23      11.5186      0.00000
     24      12.3680      0.00000
     25      12.9412      0.00000
     26      13.3559      0.00000
     27      13.9767      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.7945      2.00000
      2     -17.7942      2.00000
      3     -17.7589      2.00000
      4     -17.7585      2.00000
      5      -9.2650      2.00000
      6      -9.2647      2.00000
      7      -9.2178      2.00000
      8      -9.2172      2.00000
      9      -4.4304      2.00000
     10      -4.4302      2.00000
     11      -4.3003      2.00000
     12      -4.3000      2.00000
     13      -3.3026      2.00000
     14      -3.3021      2.00000
     15      -3.2778      2.00000
     16      -3.2770      2.00000
     17       0.6195      2.00000
     18       0.6207      2.00000
     19       0.8540      2.00000
     20       0.8542      2.00000
     21      11.6086      0.00000
     22      11.6095      0.00000
     23      11.9893      0.00000
     24      11.9902      0.00000
     25      13.1946      0.00000
     26      13.1966      0.00000
     27      13.3584      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0845      2.00000
      2     -19.0385      2.00000
      3     -15.8462      2.00000
      4     -15.8163      2.00000
      5     -10.7888      2.00000
      6     -10.6208      2.00000
      7      -7.5151      2.00000
      8      -7.4222      2.00000
      9      -6.8202      2.00000
     10      -6.7439      2.00000
     11      -4.6849      2.00000
     12      -4.4772      2.00000
     13      -3.6633      2.00000
     14      -3.1331      2.00000
     15      -2.1533      2.00000
     16      -2.1069      2.00000
     17       0.6726      2.00000
     18       0.8854      2.00000
     19       1.3277      2.00000
     20       1.8969      2.00000
     21      10.4749      0.00000
     22      11.0635      0.00000
     23      11.5187      0.00000
     24      12.3674      0.00000
     25      12.9407      0.00000
     26      13.3569      0.00000
     27      13.9452      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5871      2.00000
      2     -17.8405      2.00000
      3     -15.0148      2.00000
      4     -14.3034      2.00000
      5     -11.7052      2.00000
      6     -11.2860      2.00000
      7      -7.9368      2.00000
      8      -7.7689      2.00000
      9      -7.6607      2.00000
     10      -6.6160      2.00000
     11      -5.5944      2.00000
     12      -4.0846      2.00000
     13      -3.9683      2.00000
     14      -3.1208      2.00000
     15      -3.0412      2.00000
     16      -1.4781      2.00000
     17       0.8623      2.00000
     18       1.8975      2.00000
     19       2.3685      2.00000
     20       2.6598      2.00000
     21       9.6299      0.00000
     22      11.0514      0.00000
     23      11.8491      0.00000
     24      12.1544      0.00000
     25      12.4831      0.00000
     26      13.0236      0.00000
     27      13.4747      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1167      2.00000
      2     -17.4557      2.00000
      3     -16.7242      2.00000
      4     -14.8904      2.00000
      5     -11.6760      2.00000
      6      -9.8143      2.00000
      7      -9.1712      2.00000
      8      -7.0547      2.00000
      9      -6.5577      2.00000
     10      -5.8433      2.00000
     11      -5.6024      2.00000
     12      -4.0068      2.00000
     13      -3.8455      2.00000
     14      -3.2087      2.00000
     15      -2.9489      2.00000
     16      -1.9850      2.00000
     17       0.8233      2.00000
     18       1.4307      2.00000
     19       1.5477      2.00000
     20       2.3745      2.00000
     21      10.0590      0.00000
     22      11.2625      0.00000
     23      11.8883      0.00000
     24      12.5070      0.00000
     25      12.7235      0.00000
     26      13.2694      0.00000
     27      13.7424      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.8026      2.00000
      2     -18.7706      2.00000
      3     -16.3320      2.00000
      4     -16.2966      2.00000
      5     -10.9463      2.00000
      6     -10.8238      2.00000
      7      -7.7317      2.00000
      8      -7.5967      2.00000
      9      -5.5204      2.00000
     10      -5.2545      2.00000
     11      -4.6862      2.00000
     12      -4.5140      2.00000
     13      -3.2297      2.00000
     14      -3.1985      2.00000
     15      -3.1122      2.00000
     16      -2.9711      2.00000
     17       0.6883      2.00000
     18       1.0538      2.00000
     19       1.1346      2.00000
     20       1.7431      2.00000
     21      10.9669      0.00000
     22      11.0484      0.00000
     23      11.7673      0.00000
     24      12.0804      0.00000
     25      13.0114      0.00000
     26      13.4770      0.00000
     27      14.0527      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1409      2.00000
      2     -17.4255      2.00000
      3     -16.7047      2.00000
      4     -14.8891      2.00000
      5     -11.6060      2.00000
      6      -9.8696      2.00000
      7      -9.2179      2.00000
      8      -7.1826      2.00000
      9      -6.4102      2.00000
     10      -5.9059      2.00000
     11      -5.5435      2.00000
     12      -4.0874      2.00000
     13      -3.8724      2.00000
     14      -3.3725      2.00000
     15      -2.9384      2.00000
     16      -2.0300      2.00000
     17       1.1802      2.00000
     18       1.5073      2.00000
     19       1.9255      2.00000
     20       1.9394      2.00000
     21       9.8339      0.00000
     22      11.6561      0.00000
     23      11.7932      0.00000
     24      12.7764      0.00000
     25      12.8195      0.00000
     26      13.3393      0.00000
     27      13.7387      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.9102      2.00000
      2     -16.3359      2.00000
      3     -15.5227      2.00000
      4     -15.3273      2.00000
      5     -11.8132      2.00000
      6      -9.9656      2.00000
      7      -9.6048      2.00000
      8      -7.8904      2.00000
      9      -6.5499      2.00000
     10      -6.2568      2.00000
     11      -5.3622      2.00000
     12      -5.2201      2.00000
     13      -3.7579      2.00000
     14      -3.5615      2.00000
     15      -2.4531      2.00000
     16      -1.5870      2.00000
     17       0.6754      2.00000
     18       2.0811      2.00000
     19       2.2285      2.00000
     20       3.2100      2.00000
     21      10.0023      0.00000
     22      10.3623      0.00000
     23      10.7312      0.00000
     24      11.1844      0.00000
     25      11.8107      0.00000
     26      12.6840      0.00000
     27      15.1545      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.4618      2.00000
      2     -17.0605      2.00000
      3     -15.9946      2.00000
      4     -15.3241      2.00000
      5     -11.1800      2.00000
      6     -10.7304      2.00000
      7      -9.6093      2.00000
      8      -7.4844      2.00000
      9      -6.2864      2.00000
     10      -5.0170      2.00000
     11      -4.8747      2.00000
     12      -4.3877      2.00000
     13      -4.0679      2.00000
     14      -3.9423      2.00000
     15      -3.0943      2.00000
     16      -1.9537      2.00000
     17       0.9498      2.00000
     18       1.5269      2.00000
     19       1.6290      2.00000
     20       2.9022      2.00000
     21      10.1618      0.00000
     22      10.9971      0.00000
     23      11.9570      0.00000
     24      12.2946      0.00000
     25      12.7218      0.00000
     26      12.8060      0.00000
     27      14.0231      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.1374      2.00000
      2     -19.1369      2.00000
      3     -15.3213      2.00000
      4     -15.3206      2.00000
      5     -11.9017      2.00000
      6     -11.9002      2.00000
      7      -6.8219      2.00000
      8      -6.8205      2.00000
      9      -6.0637      2.00000
     10      -6.0631      2.00000
     11      -4.8861      2.00000
     12      -4.8855      2.00000
     13      -3.2020      2.00000
     14      -3.2012      2.00000
     15      -2.9829      2.00000
     16      -2.9827      2.00000
     17       0.9859      2.00000
     18       0.9886      2.00000
     19       1.9379      2.00000
     20       1.9385      2.00000
     21      11.2140      0.00000
     22      11.2157      0.00000
     23      11.7086      0.00000
     24      11.7099      0.00000
     25      13.4144      0.00000
     26      13.4149      0.00000
     27      13.8283      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.5511      2.00000
      2     -17.8865      2.00000
      3     -15.0355      2.00000
      4     -14.3574      2.00000
      5     -11.6829      2.00000
      6     -11.3534      2.00000
      7      -7.9344      2.00000
      8      -7.6664      2.00000
      9      -7.5453      2.00000
     10      -6.7841      2.00000
     11      -5.0786      2.00000
     12      -4.1462      2.00000
     13      -3.9331      2.00000
     14      -3.2220      2.00000
     15      -3.0326      2.00000
     16      -1.4226      2.00000
     17       0.5750      2.00000
     18       1.8151      2.00000
     19       2.0013      2.00000
     20       2.9564      2.00000
     21       9.9467      0.00000
     22      10.7352      0.00000
     23      11.2623      0.00000
     24      11.6660      0.00000
     25      12.2274      0.00000
     26      13.0406      0.00000
     27      14.1330      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1161      2.00000
      2     -17.4565      2.00000
      3     -16.7226      2.00000
      4     -14.8920      2.00000
      5     -11.6801      2.00000
      6      -9.8122      2.00000
      7      -9.1777      2.00000
      8      -7.0485      2.00000
      9      -6.5609      2.00000
     10      -5.8306      2.00000
     11      -5.6038      2.00000
     12      -4.0017      2.00000
     13      -3.8560      2.00000
     14      -3.2036      2.00000
     15      -2.9486      2.00000
     16      -1.9800      2.00000
     17       0.8157      2.00000
     18       1.4351      2.00000
     19       1.5659      2.00000
     20       2.3542      2.00000
     21      10.0639      0.00000
     22      11.2520      0.00000
     23      11.8806      0.00000
     24      12.4971      0.00000
     25      12.7046      0.00000
     26      13.2970      0.00000
     27      13.7456      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.8017      2.00000
      2     -18.7698      2.00000
      3     -16.3331      2.00000
      4     -16.2976      2.00000
      5     -10.9505      2.00000
      6     -10.8283      2.00000
      7      -7.7239      2.00000
      8      -7.5881      2.00000
      9      -5.5285      2.00000
     10      -5.2678      2.00000
     11      -4.6791      2.00000
     12      -4.5116      2.00000
     13      -3.2290      2.00000
     14      -3.1968      2.00000
     15      -3.1056      2.00000
     16      -2.9631      2.00000
     17       0.6975      2.00000
     18       1.0590      2.00000
     19       1.1248      2.00000
     20       1.7298      2.00000
     21      10.9551      0.00000
     22      11.0541      0.00000
     23      11.7715      0.00000
     24      12.0864      0.00000
     25      12.9938      0.00000
     26      13.4806      0.00000
     27      14.0555      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.0914      2.00000
      2     -17.4871      2.00000
      3     -16.7418      2.00000
      4     -14.8944      2.00000
      5     -11.7469      2.00000
      6      -9.7585      2.00000
      7      -9.1272      2.00000
      8      -6.8204      2.00000
      9      -6.7596      2.00000
     10      -5.8045      2.00000
     11      -5.6799      2.00000
     12      -3.8879      2.00000
     13      -3.8465      2.00000
     14      -3.0304      2.00000
     15      -2.9927      2.00000
     16      -1.9298      2.00000
     17       0.4961      2.00000
     18       1.1536      2.00000
     19       1.6025      2.00000
     20       2.6121      2.00000
     21      10.1611      0.00000
     22      11.3023      0.00000
     23      11.4769      0.00000
     24      12.0106      0.00000
     25      12.9021      0.00000
     26      13.0743      0.00000
     27      13.8038      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.5224      2.00000
      2     -19.4818      2.00000
      3     -14.3463      2.00000
      4     -14.3265      2.00000
      5     -11.6616      2.00000
      6     -11.6423      2.00000
      7      -8.4048      2.00000
      8      -8.2467      2.00000
      9      -6.2647      2.00000
     10      -6.0809      2.00000
     11      -5.0551      2.00000
     12      -4.9976      2.00000
     13      -3.8694      2.00000
     14      -3.2923      2.00000
     15      -2.0709      2.00000
     16      -1.8672      2.00000
     17       0.9467      2.00000
     18       1.2234      2.00000
     19       1.9333      2.00000
     20       2.2420      2.00000
     21      10.1206      0.00000
     22      11.2387      0.00000
     23      11.9599      0.00000
     24      12.1358      0.00000
     25      12.5990      0.00000
     26      12.8758      0.00000
     27      14.1717      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.0842      2.00000
      2     -19.0387      2.00000
      3     -15.8464      2.00000
      4     -15.8161      2.00000
      5     -10.7860      2.00000
      6     -10.6239      2.00000
      7      -7.5202      2.00000
      8      -7.4165      2.00000
      9      -6.8211      2.00000
     10      -6.7429      2.00000
     11      -4.6821      2.00000
     12      -4.4830      2.00000
     13      -3.6568      2.00000
     14      -3.1361      2.00000
     15      -2.1559      2.00000
     16      -2.1044      2.00000
     17       0.6779      2.00000
     18       0.8783      2.00000
     19       1.3193      2.00000
     20       1.9068      2.00000
     21      10.4764      0.00000
     22      11.0588      0.00000
     23      11.5248      0.00000
     24      12.3653      0.00000
     25      12.9477      0.00000
     26      13.3512      0.00000
     27      13.9482      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.7998      2.00000
      2     -17.7988      2.00000
      3     -17.7538      2.00000
      4     -17.7535      2.00000
      5      -9.3655      2.00000
      6      -9.3575      2.00000
      7      -9.1191      2.00000
      8      -9.1120      2.00000
      9      -4.4351      2.00000
     10      -4.4301      2.00000
     11      -4.3028      2.00000
     12      -4.2997      2.00000
     13      -3.3280      2.00000
     14      -3.3145      2.00000
     15      -3.2674      2.00000
     16      -3.2550      2.00000
     17       0.3766      2.00000
     18       0.3845      2.00000
     19       1.1168      2.00000
     20       1.1228      2.00000
     21      11.5069      0.00000
     22      11.5163      0.00000
     23      11.9877      0.00000
     24      11.9929      0.00000
     25      13.0062      0.00000
     26      13.0335      0.00000
     27      13.5005      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.611  12.767  -0.003   0.006  -0.002   0.008  -0.016   0.006
 12.767  16.959  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.955  -0.001   0.001   7.765   0.003  -0.002
  0.006   0.007  -0.001  -3.952  -0.000   0.003   7.759   0.001
 -0.002  -0.003   0.001  -0.000  -3.955  -0.002   0.001   7.766
  0.008   0.010   7.765   0.003  -0.002 -17.350  -0.007   0.003
 -0.016  -0.022   0.003   7.759   0.001  -0.007 -17.336  -0.004
  0.006   0.008  -0.002   0.001   7.766   0.003  -0.004 -17.353
 total augmentation occupancy for first ion, spin component:           1
  7.304  -3.228  -0.092   0.080  -0.006  -0.025   0.031  -0.007
 -3.228   1.521   0.096  -0.132   0.035   0.017  -0.024   0.006
 -0.092   0.096   1.528  -0.078   0.012   0.139   0.004  -0.003
  0.080  -0.132  -0.078   1.624  -0.056   0.004   0.130   0.002
 -0.006   0.035   0.012  -0.056   1.492  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.031  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  149.0435: real time  149.8103
    FORNL :  cpu time    0.0432: real time    0.0453
    STRESS:  cpu time    0.1162: real time    0.1166
    FORCOR:  cpu time    0.0982: real time    0.0993
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.93863

 E6    (eV) :    -1.0247
 E8    (eV) :    -0.9139
 % E8        : 47.14
    FORVDW:  cpu time    0.1421: real time    0.1429

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    89.80429    89.80429    89.80429
  Ewald     208.05791    34.38188 -1301.53607     0.03347     0.01910    -0.45976
  Hartree   609.99562   511.03445  -376.07581     0.00942     0.02169    -0.26686
  E(xc)    -131.22693  -131.42616  -132.22552     0.00023    -0.00004     0.00014
  Local   -1341.51822 -1078.33585  1103.89067    -0.03751    -0.04313     0.69722
  n-local   -71.35732   -74.50650   -82.91880     0.00044     0.00005    -0.00406
  augment     2.49630     2.90027     4.27712    -0.00017     0.00001     0.00051
  Kinetic   672.65178   685.28590   733.91948    -0.00752     0.00219     0.03091
  Fock      -37.03753   -37.21161   -37.45820    -0.00010     0.00005     0.00034
  vdW        -1.94809    -1.98083    -1.83686     0.00000    -0.00002    -0.00038
  -------------------------------------------------------------------------------------
  Total      -0.08219    -0.05416    -0.15969    -0.00172    -0.00010    -0.00194
  in kB      -1.66007    -1.09389    -3.22538    -0.03484    -0.00210    -0.03916
  external pressure =       -1.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       79.32
      direct lattice vectors                 reciprocal lattice vectors
     3.985710585  0.000130378 -0.000996304     0.250922744 -0.000000406  0.105826253
    -0.000035082  4.283685605  0.000099621     0.000019260  0.233441334  0.107599725
    -1.959611135 -2.141491507  4.646390851     0.000053804 -0.000005005  0.215241194

  length of vectors
     3.985710712  4.283685606  5.478595588     0.272325943  0.257045828  0.215241201


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.657E+01 -.346E+02 0.118E+03   0.836E+01 0.371E+02 -.123E+03   -.172E+01 -.242E+01 0.482E+01
   -.665E+01 0.346E+02 -.118E+03   0.845E+01 -.371E+02 0.123E+03   -.172E+01 0.242E+01 -.482E+01
   -.669E+01 -.346E+02 -.118E+03   0.849E+01 0.371E+02 0.123E+03   -.172E+01 -.242E+01 -.482E+01
   -.656E+01 0.346E+02 0.118E+03   0.836E+01 -.371E+02 -.123E+03   -.172E+01 0.242E+01 0.483E+01
   -.994E+01 -.237E+02 0.627E+02   0.116E+02 0.262E+02 -.684E+02   -.157E+01 -.234E+01 0.539E+01
   -.100E+02 0.237E+02 -.628E+02   0.117E+02 -.261E+02 0.684E+02   -.158E+01 0.233E+01 -.539E+01
   -.100E+02 -.237E+02 -.628E+02   0.117E+02 0.262E+02 0.684E+02   -.158E+01 -.233E+01 -.539E+01
   -.994E+01 0.237E+02 0.627E+02   0.116E+02 -.261E+02 -.684E+02   -.157E+01 0.233E+01 0.539E+01
   0.124E+02 -.397E+02 0.131E+03   -.201E+02 0.508E+02 -.149E+03   0.711E+01 -.103E+02 0.164E+02
   0.123E+02 0.397E+02 -.131E+03   -.200E+02 -.508E+02 0.149E+03   0.711E+01 0.103E+02 -.165E+02
   0.124E+02 -.397E+02 -.131E+03   -.200E+02 0.507E+02 0.149E+03   0.710E+01 -.103E+02 -.164E+02
   0.124E+02 0.397E+02 0.131E+03   -.201E+02 -.508E+02 -.149E+03   0.711E+01 0.103E+02 0.164E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 0.277E-03 0.476E-03   -.107E-13 -.355E-13 0.284E-13   0.152E+02 -.931E-03 -.484E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34208      1.71298      4.17316         0.001171      0.002257     -0.022623
      0.30913      0.32689      0.72231         0.001710     -0.001855      0.022585
      2.30191      1.71257      0.72175         0.001833      0.002578      0.022799
     -1.65078      0.32721      4.17326         0.000922     -0.001572     -0.021855
      0.63067      2.12983      3.21037         0.007922     -0.000747     -0.049871
      0.59849     -0.08912      1.68535         0.013177     -0.001336      0.048332
      2.59081      2.12921      1.68466         0.014352     -0.000639      0.048954
      2.62315     -0.08876      3.20901         0.009724     -0.001139     -0.047508
     -1.12104      1.66945      4.25619        -0.013070     -0.011591      0.026537
      2.83164      0.37028      0.63918        -0.012088      0.013028     -0.028330
      0.83879      1.66906      0.63910        -0.012517     -0.011528     -0.026310
      0.87181      0.37070      4.25548        -0.013136      0.012542      0.027288
 -----------------------------------------------------------------------------------
    total drift:                               -0.004271     -0.000381      0.000145


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.08891117 eV

  energy  without entropy=      -97.08891117  energy(sigma->0) =      -97.08891117
  enthalpy is  TOTEN    =       -97.08886166 eV   P V=        0.00004951

 d Force = 0.3574596E-03[ 0.249E-03, 0.466E-03]  d Energy = 0.4614586E-03-0.104E-03
 d Force = 0.7389254E+00[ 0.737E+00, 0.741E+00]  d Ewald  = 0.1762374E+01-0.102E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1027


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000461  1 .order   -0.000457   -0.000572   -0.000343
  (g-gl).g = 0.316E-03      g.g   = 0.313E-03  gl.gl    = 0.509E-03
 g(Force)  = 0.287E-03   g(Stress)= 0.257E-04 ortho     = 0.106E-04
 gamma     =   0.62078
 trial     =   1.78840
 opt step  =   3.94588  (harmonic =   4.46950) maximal distance =0.00286039
 next E    =   -97.089076   (d E  =  -0.00068)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0106: real time    0.0165
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0147: real time    0.0148
    CHARGE:  cpu time    0.0695: real time    0.0696
 writing wavefunctions
     LOOP+:  cpu time 1327.2623: real time 1334.1577


--------------------------------------- Iteration     14(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.0982
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   98.2432: real time   98.7760
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.4143: real time   98.9509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6322583E-02  (-0.6365196E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4412085 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.85019594
  Ewald energy   TEWEN  =     -1061.21357499
  -Hartree energ DENC   =      -744.34351293
  -exchange      EXHF   =        92.47642233
  -V(xc)+E(xc)   XCENC  =       120.78509138
  PAW double counting   =      3689.83774968    -3699.53734137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.04684341
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14395374 eV

  energy without entropy =      -95.14395374  energy(sigma->0) =      -95.14395374
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.2973: real time   98.6838
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.4683: real time   98.8552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4139894E-02  (-0.1817661E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4411836 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.85019594
  Ewald energy   TEWEN  =     -1061.21357499
  -Hartree energ DENC   =      -743.24890053
  -exchange      EXHF   =        92.45615553
  -V(xc)+E(xc)   XCENC  =       120.75826165
  PAW double counting   =      3690.12000283    -3699.81488220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.10321150
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14809364 eV

  energy without entropy =      -95.14809364  energy(sigma->0) =      -95.14809364
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   97.9212: real time   98.6116
    CORREC:  cpu time    0.0003: real time    0.0019
    CHARGE:  cpu time    0.0699: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   98.0925: real time   98.7849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1003682E-02  (-0.5704765E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4416137 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.85019594
  Ewald energy   TEWEN  =     -1061.21357499
  -Hartree energ DENC   =      -742.83971534
  -exchange      EXHF   =        92.45194349
  -V(xc)+E(xc)   XCENC  =       120.75236443
  PAW double counting   =      3689.72095703    -3699.41513805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.50398946
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14909732 eV

  energy without entropy =      -95.14909732  energy(sigma->0) =      -95.14909732
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   98.4427: real time   98.8039
    CORREC:  cpu time    0.0003: real time    0.0016
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.6117: real time   98.9764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3450121E-03  (-0.2090878E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4418096 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.85019594
  Ewald energy   TEWEN  =     -1061.21357499
  -Hartree energ DENC   =      -742.98924173
  -exchange      EXHF   =        92.45780931
  -V(xc)+E(xc)   XCENC  =       120.75995407
  PAW double counting   =      3689.39798215    -3699.09375335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.36667335
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14944233 eV

  energy without entropy =      -95.14944233  energy(sigma->0) =      -95.14944233
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0038: real time    0.0038
    TRIAL :  cpu time   98.3598: real time   98.7113
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0687: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.5288: real time   98.8830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1079146E-03  (-0.6135209E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4416984 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.85019594
  Ewald energy   TEWEN  =     -1061.21357499
  -Hartree energ DENC   =      -743.16606783
  -exchange      EXHF   =        92.46147629
  -V(xc)+E(xc)   XCENC  =       120.76505060
  PAW double counting   =      3689.56871194    -3699.26530457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.19789726
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14955024 eV

  energy without entropy =      -95.14955024  energy(sigma->0) =      -95.14955024
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.0965
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.1851: real time   98.7300
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.3562: real time   98.9015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3315708E-04  (-0.3666493E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4415355 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.85019594
  Ewald energy   TEWEN  =     -1061.21357499
  -Hartree energ DENC   =      -743.18758813
  -exchange      EXHF   =        92.46049065
  -V(xc)+E(xc)   XCENC  =       120.76414087
  PAW double counting   =      3689.99298813    -3699.68916439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.17493111
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14958340 eV

  energy without entropy =      -95.14958340  energy(sigma->0) =      -95.14958340
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0969
    SETDIJ:  cpu time    0.0039: real time    0.0040
    TRIAL :  cpu time   98.1506: real time   98.6646
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0699: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.3209: real time   98.8362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2269951E-04  (-0.1569655E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4415112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.85019594
  Ewald energy   TEWEN  =     -1061.21357499
  -Hartree energ DENC   =      -743.13159721
  -exchange      EXHF   =        92.45834174
  -V(xc)+E(xc)   XCENC  =       120.76149635
  PAW double counting   =      3690.15823407    -3699.85378080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.22678083
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14960610 eV

  energy without entropy =      -95.14960610  energy(sigma->0) =      -95.14960610
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.2717: real time   98.6580
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.4426: real time   98.8293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9847303E-05  (-0.6377314E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4415647 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.85019594
  Ewald energy   TEWEN  =     -1061.21357499
  -Hartree energ DENC   =      -743.10643033
  -exchange      EXHF   =        92.45775431
  -V(xc)+E(xc)   XCENC  =       120.76072023
  PAW double counting   =      3690.00360211    -3699.69906631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.25067654
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14961595 eV

  energy without entropy =      -95.14961595  energy(sigma->0) =      -95.14961595
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.0885: real time   98.7619
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.2595: real time   98.9332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4216383E-05  (-0.2546071E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4416025 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.85019594
  Ewald energy   TEWEN  =     -1061.21357499
  -Hartree energ DENC   =      -743.11474343
  -exchange      EXHF   =        92.45818574
  -V(xc)+E(xc)   XCENC  =       120.76123810
  PAW double counting   =      3689.81974080    -3699.51541726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.24310470
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14962017 eV

  energy without entropy =      -95.14962017  energy(sigma->0) =      -95.14962017
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.2611: real time   98.6128
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.4320: real time   98.7841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1696128E-05  (-0.1021555E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4416050 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.85019594
  Ewald energy   TEWEN  =     -1061.21357499
  -Hartree energ DENC   =      -743.12518591
  -exchange      EXHF   =        92.45854239
  -V(xc)+E(xc)   XCENC  =       120.76168451
  PAW double counting   =      3689.75569600    -3699.45151381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.23332561
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14962186 eV

  energy without entropy =      -95.14962186  energy(sigma->0) =      -95.14962186
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   97.9180: real time   98.4720
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   97.6621: real time   98.1645
    CHARGE:  cpu time    0.0700: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time  195.7515: real time  196.8083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7059921E-06  (-0.4673275E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4415919 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.85019594
  Ewald energy   TEWEN  =     -1061.21357499
  -Hartree energ DENC   =      -743.12653100
  -exchange      EXHF   =        92.45843357
  -V(xc)+E(xc)   XCENC  =       120.76170196
  PAW double counting   =      3689.78462698    -3699.48044625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.23200639
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14962257 eV

  energy without entropy =      -95.14962257  energy(sigma->0) =      -95.14962257
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9304


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -49.0232       2 -49.0232       3 -49.0234       4 -49.0229       5 -30.3777
       6 -30.3767       7 -30.3768       8 -30.3771       9 -60.8698      10 -60.8699
      11 -60.8696      12 -60.8701
 
 
 
 E-fermi :   3.3657     XC(G=0):  -8.3878     alpha+bet :-10.8332


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.9499      2.00000
      2     -16.2055      2.00000
      3     -15.4725      2.00000
      4     -15.2906      2.00000
      5     -11.8013      2.00000
      6     -10.0733      2.00000
      7      -9.3272      2.00000
      8      -7.6729      2.00000
      9      -7.2409      2.00000
     10      -6.3115      2.00000
     11      -5.6279      2.00000
     12      -4.9760      2.00000
     13      -4.3815      2.00000
     14      -3.6201      2.00000
     15      -2.2968      2.00000
     16      -1.4870      2.00000
     17       1.1805      2.00000
     18       2.0089      2.00000
     19       2.8202      2.00000
     20       3.0577      2.00000
     21      10.2224      0.00000
     22      10.9555      0.00000
     23      11.1348      0.00000
     24      12.1733      0.00000
     25      12.7758      0.00000
     26      12.7996      0.00000
     27      14.0596      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.4864      2.00000
      2     -17.0264      2.00000
      3     -15.9104      2.00000
      4     -15.2950      2.00000
      5     -11.2558      2.00000
      6     -10.6580      2.00000
      7      -9.6246      2.00000
      8      -7.1754      2.00000
      9      -6.6800      2.00000
     10      -5.1311      2.00000
     11      -4.9522      2.00000
     12      -4.4834      2.00000
     13      -4.2213      2.00000
     14      -3.7825      2.00000
     15      -3.0391      2.00000
     16      -2.1916      2.00000
     17       1.4719      2.00000
     18       1.4881      2.00000
     19       2.1077      2.00000
     20       2.5966      2.00000
     21      10.4345      0.00000
     22      11.7918      0.00000
     23      12.0601      0.00000
     24      12.2302      0.00000
     25      13.0286      0.00000
     26      13.0954      0.00000
     27      13.5869      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.1285      2.00000
      2     -19.1281      2.00000
      3     -15.3126      2.00000
      4     -15.3121      2.00000
      5     -11.8892      2.00000
      6     -11.8881      2.00000
      7      -6.8266      2.00000
      8      -6.8259      2.00000
      9      -6.0413      2.00000
     10      -6.0409      2.00000
     11      -4.8923      2.00000
     12      -4.8917      2.00000
     13      -3.2103      2.00000
     14      -3.2098      2.00000
     15      -2.9718      2.00000
     16      -2.9717      2.00000
     17       0.9739      2.00000
     18       0.9757      2.00000
     19       1.9634      2.00000
     20       1.9639      2.00000
     21      11.2425      0.00000
     22      11.2431      0.00000
     23      11.7085      0.00000
     24      11.7095      0.00000
     25      13.4361      0.00000
     26      13.4371      0.00000
     27      13.8403      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.5763      2.00000
      2     -17.8314      2.00000
      3     -15.0096      2.00000
      4     -14.2934      2.00000
      5     -11.6939      2.00000
      6     -11.2848      2.00000
      7      -7.9346      2.00000
      8      -7.7651      2.00000
      9      -7.6500      2.00000
     10      -6.6063      2.00000
     11      -5.5922      2.00000
     12      -4.0852      2.00000
     13      -3.9528      2.00000
     14      -3.1191      2.00000
     15      -3.0395      2.00000
     16      -1.4663      2.00000
     17       0.8700      2.00000
     18       1.9031      2.00000
     19       2.3682      2.00000
     20       2.6629      2.00000
     21       9.6384      0.00000
     22      11.0598      0.00000
     23      11.8624      0.00000
     24      12.1675      0.00000
     25      12.4871      0.00000
     26      13.0323      0.00000
     27      13.4711      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1060      2.00000
      2     -17.4471      2.00000
      3     -16.7161      2.00000
      4     -14.8822      2.00000
      5     -11.6707      2.00000
      6      -9.8057      2.00000
      7      -9.1660      2.00000
      8      -7.0483      2.00000
      9      -6.5493      2.00000
     10      -5.8410      2.00000
     11      -5.5961      2.00000
     12      -4.0039      2.00000
     13      -3.8431      2.00000
     14      -3.2073      2.00000
     15      -2.9375      2.00000
     16      -1.9750      2.00000
     17       0.8303      2.00000
     18       1.4360      2.00000
     19       1.5482      2.00000
     20       2.3808      2.00000
     21      10.0704      0.00000
     22      11.2587      0.00000
     23      11.8889      0.00000
     24      12.5246      0.00000
     25      12.7338      0.00000
     26      13.2708      0.00000
     27      13.7452      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.7929      2.00000
      2     -18.7607      2.00000
      3     -16.3241      2.00000
      4     -16.2884      2.00000
      5     -10.9402      2.00000
      6     -10.8161      2.00000
      7      -7.7256      2.00000
      8      -7.5897      2.00000
      9      -5.5167      2.00000
     10      -5.2486      2.00000
     11      -4.6830      2.00000
     12      -4.5098      2.00000
     13      -3.2251      2.00000
     14      -3.1900      2.00000
     15      -3.1045      2.00000
     16      -2.9677      2.00000
     17       0.6931      2.00000
     18       1.0581      2.00000
     19       1.1402      2.00000
     20       1.7520      2.00000
     21      10.9724      0.00000
     22      11.0562      0.00000
     23      11.7623      0.00000
     24      12.0806      0.00000
     25      13.0202      0.00000
     26      13.4814      0.00000
     27      14.0535      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1304      2.00000
      2     -17.4166      2.00000
      3     -16.6966      2.00000
      4     -14.8806      2.00000
      5     -11.6001      2.00000
      6      -9.8614      2.00000
      7      -9.2137      2.00000
      8      -7.1773      2.00000
      9      -6.4006      2.00000
     10      -5.9040      2.00000
     11      -5.5361      2.00000
     12      -4.0841      2.00000
     13      -3.8702      2.00000
     14      -3.3743      2.00000
     15      -2.9249      2.00000
     16      -2.0204      2.00000
     17       1.1888      2.00000
     18       1.5140      2.00000
     19       1.9279      2.00000
     20       1.9418      2.00000
     21       9.8419      0.00000
     22      11.6532      0.00000
     23      11.7917      0.00000
     24      12.7851      0.00000
     25      12.8310      0.00000
     26      13.3615      0.00000
     27      13.7501      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.5124      2.00000
      2     -19.4710      2.00000
      3     -14.3406      2.00000
      4     -14.3201      2.00000
      5     -11.6534      2.00000
      6     -11.6350      2.00000
      7      -8.3972      2.00000
      8      -8.2370      2.00000
      9      -6.2675      2.00000
     10      -6.0818      2.00000
     11      -5.0495      2.00000
     12      -4.9910      2.00000
     13      -3.8618      2.00000
     14      -3.2814      2.00000
     15      -2.0621      2.00000
     16      -1.8579      2.00000
     17       0.9485      2.00000
     18       1.2268      2.00000
     19       1.9349      2.00000
     20       2.2482      2.00000
     21      10.1300      0.00000
     22      11.2439      0.00000
     23      11.9677      0.00000
     24      12.1525      0.00000
     25      12.5997      0.00000
     26      12.8963      0.00000
     27      14.1601      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.0745      2.00000
      2     -19.0282      2.00000
      3     -15.8388      2.00000
      4     -15.8083      2.00000
      5     -10.7796      2.00000
      6     -10.6163      2.00000
      7      -7.5161      2.00000
      8      -7.4115      2.00000
      9      -6.8158      2.00000
     10      -6.7369      2.00000
     11      -4.6797      2.00000
     12      -4.4777      2.00000
     13      -3.6534      2.00000
     14      -3.1314      2.00000
     15      -2.1449      2.00000
     16      -2.0938      2.00000
     17       0.6825      2.00000
     18       0.8821      2.00000
     19       1.3237      2.00000
     20       1.9138      2.00000
     21      10.4855      0.00000
     22      11.0603      0.00000
     23      11.5197      0.00000
     24      12.3666      0.00000
     25      12.9655      0.00000
     26      13.3678      0.00000
     27      13.9472      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.7907      2.00000
      2     -17.7898      2.00000
      3     -17.7445      2.00000
      4     -17.7440      2.00000
      5      -9.3604      2.00000
      6      -9.3530      2.00000
      7      -9.1113      2.00000
      8      -9.1053      2.00000
      9      -4.4327      2.00000
     10      -4.4276      2.00000
     11      -4.3003      2.00000
     12      -4.2970      2.00000
     13      -3.3200      2.00000
     14      -3.3065      2.00000
     15      -3.2603      2.00000
     16      -3.2472      2.00000
     17       0.3831      2.00000
     18       0.3901      2.00000
     19       1.1245      2.00000
     20       1.1305      2.00000
     21      11.5105      0.00000
     22      11.5207      0.00000
     23      11.9928      0.00000
     24      11.9966      0.00000
     25      13.0099      0.00000
     26      13.0378      0.00000
     27      13.4855      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.9245      2.00000
      2     -16.2708      2.00000
      3     -15.4884      2.00000
      4     -15.3067      2.00000
      5     -11.8010      2.00000
      6     -10.0251      2.00000
      7      -9.4709      2.00000
      8      -7.8185      2.00000
      9      -6.8493      2.00000
     10      -6.2803      2.00000
     11      -5.4329      2.00000
     12      -5.1900      2.00000
     13      -4.0267      2.00000
     14      -3.5919      2.00000
     15      -2.3594      2.00000
     16      -1.5295      2.00000
     17       0.9117      2.00000
     18       1.9925      2.00000
     19       2.4542      2.00000
     20       3.2721      2.00000
     21      10.2122      0.00000
     22      10.6669      0.00000
     23      10.9618      0.00000
     24      11.2723      0.00000
     25      12.3426      0.00000
     26      12.7404      0.00000
     27      14.8212      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4511      2.00000
      2     -17.0536      2.00000
      3     -15.9928      2.00000
      4     -15.3072      2.00000
      5     -11.1803      2.00000
      6     -10.7147      2.00000
      7      -9.6003      2.00000
      8      -7.4750      2.00000
      9      -6.2831      2.00000
     10      -5.0192      2.00000
     11      -4.8703      2.00000
     12      -4.3978      2.00000
     13      -4.0546      2.00000
     14      -3.9248      2.00000
     15      -3.0985      2.00000
     16      -1.9473      2.00000
     17       0.9608      2.00000
     18       1.5086      2.00000
     19       1.6315      2.00000
     20       2.9256      2.00000
     21      10.1830      0.00000
     22      10.9971      0.00000
     23      11.9765      0.00000
     24      12.3230      0.00000
     25      12.7233      0.00000
     26      12.8104      0.00000
     27      14.0509      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.1504      2.00000
      2     -19.1046      2.00000
      3     -15.3418      2.00000
      4     -15.2858      2.00000
      5     -11.9251      2.00000
      6     -11.8544      2.00000
      7      -6.8297      2.00000
      8      -6.7887      2.00000
      9      -6.2883      2.00000
     10      -5.7545      2.00000
     11      -5.1084      2.00000
     12      -4.7400      2.00000
     13      -3.2154      2.00000
     14      -3.2002      2.00000
     15      -3.0190      2.00000
     16      -2.9266      2.00000
     17       0.7031      2.00000
     18       1.3814      2.00000
     19       1.5250      2.00000
     20       2.3157      2.00000
     21      10.6642      0.00000
     22      11.6097      0.00000
     23      11.6429      0.00000
     24      11.8315      0.00000
     25      13.3613      0.00000
     26      13.4610      0.00000
     27      13.6981      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4860      2.00000
      2     -17.0253      2.00000
      3     -15.9115      2.00000
      4     -15.2956      2.00000
      5     -11.2592      2.00000
      6     -10.6606      2.00000
      7      -9.6241      2.00000
      8      -7.1824      2.00000
      9      -6.6695      2.00000
     10      -5.1186      2.00000
     11      -4.9592      2.00000
     12      -4.4762      2.00000
     13      -4.2267      2.00000
     14      -3.7835      2.00000
     15      -3.0369      2.00000
     16      -2.1892      2.00000
     17       1.4671      2.00000
     18       1.4915      2.00000
     19       2.1246      2.00000
     20       2.5815      2.00000
     21      10.4337      0.00000
     22      11.7719      0.00000
     23      12.0380      0.00000
     24      12.2327      0.00000
     25      13.0261      0.00000
     26      13.0863      0.00000
     27      13.5645      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5398      2.00000
      2     -17.8781      2.00000
      3     -15.0306      2.00000
      4     -14.3477      2.00000
      5     -11.6713      2.00000
      6     -11.3524      2.00000
      7      -7.9352      2.00000
      8      -7.6553      2.00000
      9      -7.5376      2.00000
     10      -6.7753      2.00000
     11      -5.0747      2.00000
     12      -4.1323      2.00000
     13      -3.9321      2.00000
     14      -3.2199      2.00000
     15      -3.0292      2.00000
     16      -1.4131      2.00000
     17       0.5804      2.00000
     18       1.8171      2.00000
     19       2.0016      2.00000
     20       2.9639      2.00000
     21       9.9610      0.00000
     22      10.7377      0.00000
     23      11.2753      0.00000
     24      11.6759      0.00000
     25      12.2433      0.00000
     26      13.0292      0.00000
     27      14.1383      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0803      2.00000
      2     -17.4789      2.00000
      3     -16.7340      2.00000
      4     -14.8861      2.00000
      5     -11.7421      2.00000
      6      -9.7495      2.00000
      7      -9.1216      2.00000
      8      -6.8119      2.00000
      9      -6.7530      2.00000
     10      -5.8035      2.00000
     11      -5.6731      2.00000
     12      -3.8851      2.00000
     13      -3.8422      2.00000
     14      -3.0184      2.00000
     15      -2.9912      2.00000
     16      -1.9206      2.00000
     17       0.5013      2.00000
     18       1.1532      2.00000
     19       1.6076      2.00000
     20       2.6205      2.00000
     21      10.1762      0.00000
     22      11.2988      0.00000
     23      11.4808      0.00000
     24      12.0220      0.00000
     25      12.9136      0.00000
     26      13.0743      0.00000
     27      13.7996      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.7921      2.00000
      2     -18.7599      2.00000
      3     -16.3251      2.00000
      4     -16.2895      2.00000
      5     -10.9445      2.00000
      6     -10.8205      2.00000
      7      -7.7177      2.00000
      8      -7.5813      2.00000
      9      -5.5250      2.00000
     10      -5.2617      2.00000
     11      -4.6759      2.00000
     12      -4.5074      2.00000
     13      -3.2237      2.00000
     14      -3.1885      2.00000
     15      -3.0985      2.00000
     16      -2.9598      2.00000
     17       0.7020      2.00000
     18       1.0646      2.00000
     19       1.1301      2.00000
     20       1.7382      2.00000
     21      10.9605      0.00000
     22      11.0618      0.00000
     23      11.7666      0.00000
     24      12.0870      0.00000
     25      13.0022      0.00000
     26      13.4857      0.00000
     27      14.0557      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1053      2.00000
      2     -17.4480      2.00000
      3     -16.7148      2.00000
      4     -14.8833      2.00000
      5     -11.6746      2.00000
      6      -9.8034      2.00000
      7      -9.1735      2.00000
      8      -7.0424      2.00000
      9      -6.5525      2.00000
     10      -5.8283      2.00000
     11      -5.5968      2.00000
     12      -3.9977      2.00000
     13      -3.8537      2.00000
     14      -3.2022      2.00000
     15      -2.9372      2.00000
     16      -1.9710      2.00000
     17       0.8218      2.00000
     18       1.4410      2.00000
     19       1.5658      2.00000
     20       2.3612      2.00000
     21      10.0751      0.00000
     22      11.2482      0.00000
     23      11.8814      0.00000
     24      12.5148      0.00000
     25      12.7157      0.00000
     26      13.2983      0.00000
     27      13.7480      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.5184      2.00000
      2     -19.4647      2.00000
      3     -14.3360      2.00000
      4     -14.3253      2.00000
      5     -11.7160      2.00000
      6     -11.5721      2.00000
      7      -8.4094      2.00000
      8      -8.2089      2.00000
      9      -6.2486      2.00000
     10      -6.1285      2.00000
     11      -5.1011      2.00000
     12      -4.9115      2.00000
     13      -3.9011      2.00000
     14      -3.2831      2.00000
     15      -2.1072      2.00000
     16      -1.7973      2.00000
     17       1.1267      2.00000
     18       1.1518      2.00000
     19       1.7165      2.00000
     20       2.3984      2.00000
     21      10.0561      0.00000
     22      11.3876      0.00000
     23      11.7456      0.00000
     24      12.2347      0.00000
     25      12.3652      0.00000
     26      13.1723      0.00000
     27      13.9102      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0745      2.00000
      2     -19.0281      2.00000
      3     -15.8386      2.00000
      4     -15.8085      2.00000
      5     -10.7826      2.00000
      6     -10.6133      2.00000
      7      -7.5108      2.00000
      8      -7.4167      2.00000
      9      -6.8150      2.00000
     10      -6.7382      2.00000
     11      -4.6826      2.00000
     12      -4.4724      2.00000
     13      -3.6597      2.00000
     14      -3.1276      2.00000
     15      -2.1427      2.00000
     16      -2.0957      2.00000
     17       0.6766      2.00000
     18       0.8900      2.00000
     19       1.3318      2.00000
     20       1.9036      2.00000
     21      10.4841      0.00000
     22      11.0654      0.00000
     23      11.5132      0.00000
     24      12.3691      0.00000
     25      12.9584      0.00000
     26      13.3733      0.00000
     27      13.9806      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.7856      2.00000
      2     -17.7852      2.00000
      3     -17.7494      2.00000
      4     -17.7490      2.00000
      5      -9.2591      2.00000
      6      -9.2588      2.00000
      7      -9.2118      2.00000
      8      -9.2112      2.00000
      9      -4.4286      2.00000
     10      -4.4284      2.00000
     11      -4.2968      2.00000
     12      -4.2966      2.00000
     13      -3.2945      2.00000
     14      -3.2941      2.00000
     15      -3.2704      2.00000
     16      -3.2698      2.00000
     17       0.6251      2.00000
     18       0.6260      2.00000
     19       0.8621      2.00000
     20       0.8622      2.00000
     21      11.6142      0.00000
     22      11.6149      0.00000
     23      11.9920      0.00000
     24      11.9929      0.00000
     25      13.1904      0.00000
     26      13.1922      0.00000
     27      13.3608      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0747      2.00000
      2     -19.0280      2.00000
      3     -15.8387      2.00000
      4     -15.8084      2.00000
      5     -10.7826      2.00000
      6     -10.6131      2.00000
      7      -7.5108      2.00000
      8      -7.4170      2.00000
      9      -6.8153      2.00000
     10      -6.7379      2.00000
     11      -4.6822      2.00000
     12      -4.4725      2.00000
     13      -3.6601      2.00000
     14      -3.1276      2.00000
     15      -2.1424      2.00000
     16      -2.0961      2.00000
     17       0.6765      2.00000
     18       0.8899      2.00000
     19       1.3316      2.00000
     20       1.9043      2.00000
     21      10.4839      0.00000
     22      11.0654      0.00000
     23      11.5133      0.00000
     24      12.3686      0.00000
     25      12.9581      0.00000
     26      13.3741      0.00000
     27      13.9495      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5762      2.00000
      2     -17.8314      2.00000
      3     -15.0096      2.00000
      4     -14.2934      2.00000
      5     -11.6940      2.00000
      6     -11.2849      2.00000
      7      -7.9343      2.00000
      8      -7.7651      2.00000
      9      -7.6502      2.00000
     10      -6.6064      2.00000
     11      -5.5921      2.00000
     12      -4.0851      2.00000
     13      -3.9528      2.00000
     14      -3.1189      2.00000
     15      -3.0394      2.00000
     16      -1.4664      2.00000
     17       0.8701      2.00000
     18       1.9032      2.00000
     19       2.3681      2.00000
     20       2.6627      2.00000
     21       9.6385      0.00000
     22      11.0606      0.00000
     23      11.8617      0.00000
     24      12.1671      0.00000
     25      12.4868      0.00000
     26      13.0320      0.00000
     27      13.4710      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1060      2.00000
      2     -17.4472      2.00000
      3     -16.7162      2.00000
      4     -14.8819      2.00000
      5     -11.6707      2.00000
      6      -9.8057      2.00000
      7      -9.1663      2.00000
      8      -7.0485      2.00000
      9      -6.5494      2.00000
     10      -5.8407      2.00000
     11      -5.5960      2.00000
     12      -4.0035      2.00000
     13      -3.8430      2.00000
     14      -3.2075      2.00000
     15      -2.9372      2.00000
     16      -1.9754      2.00000
     17       0.8301      2.00000
     18       1.4364      2.00000
     19       1.5479      2.00000
     20       2.3808      2.00000
     21      10.0703      0.00000
     22      11.2589      0.00000
     23      11.8887      0.00000
     24      12.5246      0.00000
     25      12.7340      0.00000
     26      13.2704      0.00000
     27      13.7467      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.7930      2.00000
      2     -18.7606      2.00000
      3     -16.3243      2.00000
      4     -16.2882      2.00000
      5     -10.9400      2.00000
      6     -10.8164      2.00000
      7      -7.7258      2.00000
      8      -7.5895      2.00000
      9      -5.5166      2.00000
     10      -5.2486      2.00000
     11      -4.6829      2.00000
     12      -4.5099      2.00000
     13      -3.2253      2.00000
     14      -3.1902      2.00000
     15      -3.1046      2.00000
     16      -2.9673      2.00000
     17       0.6928      2.00000
     18       1.0586      2.00000
     19       1.1399      2.00000
     20       1.7522      2.00000
     21      10.9724      0.00000
     22      11.0563      0.00000
     23      11.7628      0.00000
     24      12.0800      0.00000
     25      13.0194      0.00000
     26      13.4819      0.00000
     27      14.0543      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1304      2.00000
      2     -17.4165      2.00000
      3     -16.6965      2.00000
      4     -14.8808      2.00000
      5     -11.6001      2.00000
      6      -9.8616      2.00000
      7      -9.2133      2.00000
      8      -7.1771      2.00000
      9      -6.4005      2.00000
     10      -5.9041      2.00000
     11      -5.5365      2.00000
     12      -4.0847      2.00000
     13      -3.8701      2.00000
     14      -3.3740      2.00000
     15      -2.9249      2.00000
     16      -2.0201      2.00000
     17       1.1892      2.00000
     18       1.5138      2.00000
     19       1.9281      2.00000
     20       1.9415      2.00000
     21       9.8421      0.00000
     22      11.6531      0.00000
     23      11.7919      0.00000
     24      12.7849      0.00000
     25      12.8302      0.00000
     26      13.3616      0.00000
     27      13.7445      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.8986      2.00000
      2     -16.3362      2.00000
      3     -15.5042      2.00000
      4     -15.3225      2.00000
      5     -11.8011      2.00000
      6      -9.9767      2.00000
      7      -9.5951      2.00000
      8      -7.8786      2.00000
      9      -6.5415      2.00000
     10      -6.2481      2.00000
     11      -5.3451      2.00000
     12      -5.2123      2.00000
     13      -3.7608      2.00000
     14      -3.5595      2.00000
     15      -2.4566      2.00000
     16      -1.5757      2.00000
     17       0.6818      2.00000
     18       2.0746      2.00000
     19       2.2367      2.00000
     20       3.2187      2.00000
     21      10.0170      0.00000
     22      10.3589      0.00000
     23      10.7356      0.00000
     24      11.2046      0.00000
     25      11.8310      0.00000
     26      12.6707      0.00000
     27      15.1690      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.4506      2.00000
      2     -17.0526      2.00000
      3     -15.9939      2.00000
      4     -15.3077      2.00000
      5     -11.1838      2.00000
      6     -10.7171      2.00000
      7      -9.5998      2.00000
      8      -7.4771      2.00000
      9      -6.2777      2.00000
     10      -5.0118      2.00000
     11      -4.8696      2.00000
     12      -4.3891      2.00000
     13      -4.0637      2.00000
     14      -3.9274      2.00000
     15      -3.0956      2.00000
     16      -1.9450      2.00000
     17       0.9558      2.00000
     18       1.5244      2.00000
     19       1.6347      2.00000
     20       2.9108      2.00000
     21      10.1755      0.00000
     22      10.9916      0.00000
     23      11.9679      0.00000
     24      12.3119      0.00000
     25      12.7162      0.00000
     26      12.8123      0.00000
     27      14.0250      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.1274      2.00000
      2     -19.1269      2.00000
      3     -15.3145      2.00000
      4     -15.3139      2.00000
      5     -11.8932      2.00000
      6     -11.8922      2.00000
      7      -6.8137      2.00000
      8      -6.8127      2.00000
      9      -6.0575      2.00000
     10      -6.0570      2.00000
     11      -4.8841      2.00000
     12      -4.8836      2.00000
     13      -3.1994      2.00000
     14      -3.1989      2.00000
     15      -2.9741      2.00000
     16      -2.9740      2.00000
     17       0.9896      2.00000
     18       0.9916      2.00000
     19       1.9454      2.00000
     20       1.9458      2.00000
     21      11.2189      0.00000
     22      11.2202      0.00000
     23      11.7050      0.00000
     24      11.7062      0.00000
     25      13.4260      0.00000
     26      13.4272      0.00000
     27      13.8294      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.5398      2.00000
      2     -17.8780      2.00000
      3     -15.0306      2.00000
      4     -14.3477      2.00000
      5     -11.6714      2.00000
      6     -11.3525      2.00000
      7      -7.9351      2.00000
      8      -7.6551      2.00000
      9      -7.5378      2.00000
     10      -6.7754      2.00000
     11      -5.0746      2.00000
     12      -4.1324      2.00000
     13      -3.9320      2.00000
     14      -3.2196      2.00000
     15      -3.0292      2.00000
     16      -1.4132      2.00000
     17       0.5805      2.00000
     18       1.8172      2.00000
     19       2.0016      2.00000
     20       2.9638      2.00000
     21       9.9610      0.00000
     22      10.7381      0.00000
     23      11.2752      0.00000
     24      11.6756      0.00000
     25      12.2427      0.00000
     26      13.0293      0.00000
     27      14.1379      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.1054      2.00000
      2     -17.4479      2.00000
      3     -16.7147      2.00000
      4     -14.8836      2.00000
      5     -11.6748      2.00000
      6      -9.8036      2.00000
      7      -9.1730      2.00000
      8      -7.0423      2.00000
      9      -6.5526      2.00000
     10      -5.8281      2.00000
     11      -5.5973      2.00000
     12      -3.9981      2.00000
     13      -3.8534      2.00000
     14      -3.2024      2.00000
     15      -2.9370      2.00000
     16      -1.9706      2.00000
     17       0.8224      2.00000
     18       1.4409      2.00000
     19       1.5659      2.00000
     20       2.3606      2.00000
     21      10.0752      0.00000
     22      11.2484      0.00000
     23      11.8812      0.00000
     24      12.5145      0.00000
     25      12.7153      0.00000
     26      13.2979      0.00000
     27      13.7500      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.7921      2.00000
      2     -18.7598      2.00000
      3     -16.3253      2.00000
      4     -16.2892      2.00000
      5     -10.9441      2.00000
      6     -10.8209      2.00000
      7      -7.7180      2.00000
      8      -7.5809      2.00000
      9      -5.5247      2.00000
     10      -5.2620      2.00000
     11      -4.6758      2.00000
     12      -4.5075      2.00000
     13      -3.2239      2.00000
     14      -3.1886      2.00000
     15      -3.0985      2.00000
     16      -2.9594      2.00000
     17       0.7019      2.00000
     18       1.0639      2.00000
     19       1.1301      2.00000
     20       1.7389      2.00000
     21      10.9606      0.00000
     22      11.0620      0.00000
     23      11.7669      0.00000
     24      12.0864      0.00000
     25      13.0021      0.00000
     26      13.4853      0.00000
     27      14.0575      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.0803      2.00000
      2     -17.4790      2.00000
      3     -16.7341      2.00000
      4     -14.8858      2.00000
      5     -11.7420      2.00000
      6      -9.7494      2.00000
      7      -9.1221      2.00000
      8      -6.8121      2.00000
      9      -6.7530      2.00000
     10      -5.8033      2.00000
     11      -5.6729      2.00000
     12      -3.8849      2.00000
     13      -3.8422      2.00000
     14      -3.0182      2.00000
     15      -2.9911      2.00000
     16      -1.9210      2.00000
     17       0.5008      2.00000
     18       1.1532      2.00000
     19       1.6077      2.00000
     20       2.6209      2.00000
     21      10.1759      0.00000
     22      11.2993      0.00000
     23      11.4806      0.00000
     24      12.0220      0.00000
     25      12.9142      0.00000
     26      13.0744      0.00000
     27      13.7991      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.5123      2.00000
      2     -19.4711      2.00000
      3     -14.3405      2.00000
      4     -14.3202      2.00000
      5     -11.6539      2.00000
      6     -11.6347      2.00000
      7      -8.3967      2.00000
      8      -8.2376      2.00000
      9      -6.2673      2.00000
     10      -6.0814      2.00000
     11      -5.0498      2.00000
     12      -4.9912      2.00000
     13      -3.8619      2.00000
     14      -3.2808      2.00000
     15      -2.0628      2.00000
     16      -1.8571      2.00000
     17       0.9481      2.00000
     18       1.2273      2.00000
     19       1.9349      2.00000
     20       2.2478      2.00000
     21      10.1299      0.00000
     22      11.2443      0.00000
     23      11.9687      0.00000
     24      12.1522      0.00000
     25      12.5987      0.00000
     26      12.8960      0.00000
     27      14.1603      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.0744      2.00000
      2     -19.0282      2.00000
      3     -15.8390      2.00000
      4     -15.8081      2.00000
      5     -10.7798      2.00000
      6     -10.6163      2.00000
      7      -7.5160      2.00000
      8      -7.4112      2.00000
      9      -6.8161      2.00000
     10      -6.7369      2.00000
     11      -4.6794      2.00000
     12      -4.4783      2.00000
     13      -3.6535      2.00000
     14      -3.1307      2.00000
     15      -2.1450      2.00000
     16      -2.0937      2.00000
     17       0.6819      2.00000
     18       0.8827      2.00000
     19       1.3233      2.00000
     20       1.9141      2.00000
     21      10.4853      0.00000
     22      11.0605      0.00000
     23      11.5195      0.00000
     24      12.3666      0.00000
     25      12.9651      0.00000
     26      13.3683      0.00000
     27      13.9507      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.7908      2.00000
      2     -17.7900      2.00000
      3     -17.7442      2.00000
      4     -17.7439      2.00000
      5      -9.3606      2.00000
      6      -9.3526      2.00000
      7      -9.1119      2.00000
      8      -9.1049      2.00000
      9      -4.4331      2.00000
     10      -4.4280      2.00000
     11      -4.2996      2.00000
     12      -4.2966      2.00000
     13      -3.3203      2.00000
     14      -3.3067      2.00000
     15      -3.2598      2.00000
     16      -3.2475      2.00000
     17       0.3820      2.00000
     18       0.3898      2.00000
     19       1.1252      2.00000
     20       1.1312      2.00000
     21      11.5107      0.00000
     22      11.5202      0.00000
     23      11.9921      0.00000
     24      11.9973      0.00000
     25      13.0104      0.00000
     26      13.0374      0.00000
     27      13.4955      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.610  12.767  -0.003   0.006  -0.002   0.008  -0.016   0.006
 12.767  16.959  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.955  -0.001   0.001   7.764   0.003  -0.002
  0.006   0.007  -0.001  -3.952  -0.000   0.003   7.758   0.001
 -0.002  -0.003   0.001  -0.000  -3.955  -0.002   0.001   7.766
  0.008   0.010   7.764   0.003  -0.002 -17.349  -0.007   0.003
 -0.016  -0.022   0.003   7.758   0.001  -0.007 -17.335  -0.004
  0.006   0.008  -0.002   0.001   7.766   0.003  -0.004 -17.352
 total augmentation occupancy for first ion, spin component:           1
  7.303  -3.226  -0.095   0.078  -0.004  -0.026   0.031  -0.007
 -3.226   1.520   0.097  -0.131   0.034   0.018  -0.024   0.006
 -0.095   0.097   1.529  -0.079   0.011   0.139   0.004  -0.003
  0.078  -0.131  -0.079   1.623  -0.056   0.004   0.130   0.002
 -0.004   0.034   0.011  -0.056   1.490  -0.003   0.002   0.138
 -0.026   0.018   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.031  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.138  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0034
    FORHF :  cpu time  148.8176: real time  149.5572
    FORNL :  cpu time    0.0434: real time    0.0435
    STRESS:  cpu time    0.1162: real time    0.1165
    FORCOR:  cpu time    0.0982: real time    0.0985
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.93956

 E6    (eV) :    -1.0252
 E8    (eV) :    -0.9143
 % E8        : 47.14
    FORVDW:  cpu time    0.1422: real time    0.1438

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    89.85020    89.85020    89.85020
  Ewald     205.10545    32.61192 -1298.93320     0.02546     0.02465    -0.50609
  Hartree   607.99233   509.02472  -373.89362     0.00780     0.02409    -0.29450
  E(xc)    -131.22755  -131.41803  -132.22305     0.00017    -0.00002     0.00008
  Local   -1336.70665 -1074.47382  1099.03269    -0.02946    -0.05038     0.76873
  n-local   -71.33686   -74.51934   -82.90878     0.00038     0.00010    -0.00433
  augment     2.49667     2.90046     4.27781    -0.00013    -0.00001     0.00056
  Kinetic   672.61736   685.22116   733.91494    -0.00573     0.00123     0.03391
  Fock      -37.03239   -37.21376   -37.45348    -0.00008     0.00003     0.00039
  vdW        -1.94883    -1.98184    -1.83968     0.00000    -0.00002    -0.00038
  -------------------------------------------------------------------------------------
  Total      -0.19028     0.00167    -0.17616    -0.00158    -0.00033    -0.00163
  in kB      -3.84525     0.03366    -3.56001    -0.03185    -0.00664    -0.03290
  external pressure =       -2.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       79.28
      direct lattice vectors                 reciprocal lattice vectors
     3.986993490  0.000128575 -0.001112473     0.250845116 -0.000000499  0.105928363
    -0.000037041  4.283951200  0.000107888     0.000022522  0.233426651  0.107695594
    -1.960377365 -2.141614330  4.642288452     0.000060112 -0.000005425  0.215433882

  length of vectors
     3.986993647  4.283951201  5.475439108     0.272294124  0.257072641  0.215433891


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.646E+01 -.348E+02 0.118E+03   0.824E+01 0.373E+02 -.123E+03   -.173E+01 -.241E+01 0.483E+01
   -.655E+01 0.348E+02 -.118E+03   0.834E+01 -.374E+02 0.123E+03   -.173E+01 0.241E+01 -.483E+01
   -.659E+01 -.348E+02 -.118E+03   0.837E+01 0.373E+02 0.123E+03   -.173E+01 -.241E+01 -.483E+01
   -.645E+01 0.348E+02 0.118E+03   0.824E+01 -.373E+02 -.123E+03   -.173E+01 0.241E+01 0.483E+01
   -.991E+01 -.238E+02 0.626E+02   0.116E+02 0.262E+02 -.683E+02   -.157E+01 -.234E+01 0.539E+01
   -.100E+02 0.238E+02 -.626E+02   0.117E+02 -.262E+02 0.683E+02   -.157E+01 0.234E+01 -.539E+01
   -.100E+02 -.238E+02 -.626E+02   0.117E+02 0.262E+02 0.683E+02   -.157E+01 -.234E+01 -.539E+01
   -.991E+01 0.238E+02 0.626E+02   0.116E+02 -.262E+02 -.683E+02   -.156E+01 0.234E+01 0.540E+01
   0.123E+02 -.399E+02 0.131E+03   -.199E+02 0.511E+02 -.149E+03   0.709E+01 -.103E+02 0.164E+02
   0.122E+02 0.399E+02 -.131E+03   -.199E+02 -.511E+02 0.149E+03   0.708E+01 0.103E+02 -.164E+02
   0.122E+02 -.399E+02 -.131E+03   -.199E+02 0.511E+02 0.148E+03   0.708E+01 -.103E+02 -.164E+02
   0.123E+02 0.399E+02 0.131E+03   -.199E+02 -.511E+02 -.149E+03   0.709E+01 0.103E+02 0.164E+02
 -----------------------------------------------------------------------------------------------
   -.168E+02 -.102E-02 -.142E-02   0.107E-13 -.426E-13 0.853E-13   0.151E+02 0.296E-03 0.174E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34257      1.71229      4.16841        -0.023498      0.034941      0.006015
      0.30977      0.32775      0.72257        -0.022846     -0.034969     -0.004582
      2.30320      1.71187      0.72200        -0.022787      0.035326     -0.004933
     -1.65094      0.32809      4.16869        -0.023293     -0.034272      0.005907
      0.62992      2.12959      3.20587         0.015587      0.002206     -0.057753
      0.59792     -0.08887      1.68531         0.020790     -0.003552      0.055749
      2.59094      2.12899      1.68464         0.022024      0.001911      0.056310
      2.62315     -0.08851      3.20468         0.016779     -0.003542     -0.056078
     -1.12135      1.66920      4.25190         0.004153      0.014869      0.037497
      2.83279      0.37076      0.63891         0.004438     -0.014191     -0.038665
      0.83928      1.66878      0.63905         0.004451      0.015729     -0.037356
      0.87214      0.37117      4.25119         0.004201     -0.014458      0.037887
 -----------------------------------------------------------------------------------
    total drift:                               -0.004822     -0.000436      0.000150


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.08918658 eV

  energy  without entropy=      -97.08918658  energy(sigma->0) =      -97.08918658
  enthalpy is  TOTEN    =       -97.08913709 eV   P V=        0.00004948

 d Force = 0.1531948E-03[ 0.607E-05, 0.300E-03]  d Energy = 0.2754300E-03-0.122E-03
 d Force = 0.8869832E+00[ 0.885E+00, 0.889E+00]  d Ewald  = 0.2119565E+01-0.123E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1035: real time    0.1039


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0106: real time    0.0152
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0152: real time    0.0153
    CHARGE:  cpu time    0.0696: real time    0.0698
 writing wavefunctions
     LOOP+:  cpu time 1329.2972: real time 1335.9147


--------------------------------------- Iteration     15(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.0964
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   97.6667: real time   98.1666
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   97.8381: real time   98.3413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2928019E-02  (-0.2191860E-02)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4417884 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.92462776
  Ewald energy   TEWEN  =     -1062.86326605
  -Hartree energ DENC   =      -742.84590825
  -exchange      EXHF   =        92.48368716
  -V(xc)+E(xc)   XCENC  =       120.79438237
  PAW double counting   =      3687.14527613    -3696.84780923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.98554336
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14669384 eV

  energy without entropy =      -95.14669384  energy(sigma->0) =      -95.14669384
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0549: real time    0.0550
    TRIAL :  cpu time   97.8780: real time   98.4189
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.0993: real time   98.6408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1374434E-02  (-0.6057297E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4415793 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.92462776
  Ewald energy   TEWEN  =     -1062.86326605
  -Hartree energ DENC   =      -741.97796755
  -exchange      EXHF   =        92.46212338
  -V(xc)+E(xc)   XCENC  =       120.76657153
  PAW double counting   =      3689.51930719    -3699.21638231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.81094186
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14806828 eV

  energy without entropy =      -95.14806828  energy(sigma->0) =      -95.14806828
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   97.8562: real time   98.3902
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.0275: real time   98.5619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3505527E-03  (-0.2392630E-03)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4418683 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.92462776
  Ewald energy   TEWEN  =     -1062.86326605
  -Hartree energ DENC   =      -741.66024338
  -exchange      EXHF   =        92.45572995
  -V(xc)+E(xc)   XCENC  =       120.75821533
  PAW double counting   =      3690.50100982    -3700.19639821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.11595368
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14841883 eV

  energy without entropy =      -95.14841883  energy(sigma->0) =      -95.14841883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0969
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   98.2465: real time   98.6106
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4167: real time   98.7821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1467046E-03  (-0.6637136E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4420369 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.92462776
  Ewald energy   TEWEN  =     -1062.86326605
  -Hartree energ DENC   =      -741.77379226
  -exchange      EXHF   =        92.45983331
  -V(xc)+E(xc)   XCENC  =       120.76352141
  PAW double counting   =      3690.54782516    -3700.24414847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.01102603
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14856553 eV

  energy without entropy =      -95.14856553  energy(sigma->0) =      -95.14856553
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.0980: real time   98.6619
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.2691: real time   98.8333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3252589E-04  (-0.2310394E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4419766 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.92462776
  Ewald energy   TEWEN  =     -1062.86326605
  -Hartree energ DENC   =      -741.89394672
  -exchange      EXHF   =        92.46291488
  -V(xc)+E(xc)   XCENC  =       120.76769986
  PAW double counting   =      3690.60681865    -3700.30381018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.89749589
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14859806 eV

  energy without entropy =      -95.14859806  energy(sigma->0) =      -95.14859806
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0963
    SETDIJ:  cpu time    0.0043: real time    0.0043
    TRIAL :  cpu time   98.0939: real time   98.5939
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.2645: real time   98.7649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1518626E-04  (-0.1672536E-04)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4418658 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.92462776
  Ewald energy   TEWEN  =     -1062.86326605
  -Hartree energ DENC   =      -741.89640306
  -exchange      EXHF   =        92.46233376
  -V(xc)+E(xc)   XCENC  =       120.76721177
  PAW double counting   =      3690.82135381    -3700.51811372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.89421713
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14861325 eV

  energy without entropy =      -95.14861325  energy(sigma->0) =      -95.14861325
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.0670: real time   98.6078
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0698: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.2380: real time   98.7792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1071946E-04  (-0.6302468E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4418547 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.92462776
  Ewald energy   TEWEN  =     -1062.86326605
  -Hartree energ DENC   =      -741.84759056
  -exchange      EXHF   =        92.46062533
  -V(xc)+E(xc)   XCENC  =       120.76516179
  PAW double counting   =      3690.89657333    -3700.59289554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.93971965
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14862397 eV

  energy without entropy =      -95.14862397  energy(sigma->0) =      -95.14862397
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.1368: real time   98.6628
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0699: real time    0.0702
    --------------------------------------------
      LOOP:  cpu time   98.3080: real time   98.8344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4095340E-05  (-0.2775032E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4419006 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.92462776
  Ewald energy   TEWEN  =     -1062.86326605
  -Hartree energ DENC   =      -741.82779247
  -exchange      EXHF   =        92.46006608
  -V(xc)+E(xc)   XCENC  =       120.76448934
  PAW double counting   =      3690.74959241    -3700.44587478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.95832998
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14862806 eV

  energy without entropy =      -95.14862806  energy(sigma->0) =      -95.14862806
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0976
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   98.1770: real time   98.5708
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.3467: real time   98.7420

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1881105E-05  (-0.1062878E-05)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4419329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.92462776
  Ewald energy   TEWEN  =     -1062.86326605
  -Hartree energ DENC   =      -741.83382717
  -exchange      EXHF   =        92.46029968
  -V(xc)+E(xc)   XCENC  =       120.76480449
  PAW double counting   =      3690.58013438    -3700.27659474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.95266793
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14862994 eV

  energy without entropy =      -95.14862994  energy(sigma->0) =      -95.14862994
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0045: real time    0.0046
    TRIAL :  cpu time   97.8044: real time   98.5090
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   98.1580: real time   98.5146
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time  196.1332: real time  197.1948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6969008E-06  (-0.4261504E-06)
 number of electron      40.0000001 magnetization 
 augmentation part        1.4419370 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.92462776
  Ewald energy   TEWEN  =     -1062.86326605
  -Hartree energ DENC   =      -741.84052857
  -exchange      EXHF   =        92.46047580
  -V(xc)+E(xc)   XCENC  =       120.76507871
  PAW double counting   =      3690.50654586    -3700.20312444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.94632728
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14863064 eV

  energy without entropy =      -95.14863064  energy(sigma->0) =      -95.14863064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8407


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -49.0160       2 -49.0161       3 -49.0162       4 -49.0158       5 -30.3670
       6 -30.3661       7 -30.3662       8 -30.3665       9 -60.8616      10 -60.8616
      11 -60.8614      12 -60.8618
 
 
 
 E-fermi :   3.3754     XC(G=0):  -8.3920     alpha+bet :-10.8422


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.9447      2.00000
      2     -16.1958      2.00000
      3     -15.4685      2.00000
      4     -15.2838      2.00000
      5     -11.7968      2.00000
      6     -10.0631      2.00000
      7      -9.3229      2.00000
      8      -7.6667      2.00000
      9      -7.2358      2.00000
     10      -6.3061      2.00000
     11      -5.6199      2.00000
     12      -4.9707      2.00000
     13      -4.3736      2.00000
     14      -3.6127      2.00000
     15      -2.2881      2.00000
     16      -1.4797      2.00000
     17       1.1899      2.00000
     18       2.0209      2.00000
     19       2.8343      2.00000
     20       3.0627      2.00000
     21      10.2308      0.00000
     22      10.9620      0.00000
     23      11.1418      0.00000
     24      12.1905      0.00000
     25      12.7865      0.00000
     26      12.8090      0.00000
     27      14.0712      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.4811      2.00000
      2     -17.0203      2.00000
      3     -15.9010      2.00000
      4     -15.2904      2.00000
      5     -11.2473      2.00000
      6     -10.6543      2.00000
      7      -9.6190      2.00000
      8      -7.1695      2.00000
      9      -6.6726      2.00000
     10      -5.1227      2.00000
     11      -4.9462      2.00000
     12      -4.4746      2.00000
     13      -4.2148      2.00000
     14      -3.7780      2.00000
     15      -3.0309      2.00000
     16      -2.1851      2.00000
     17       1.4818      2.00000
     18       1.4983      2.00000
     19       2.1212      2.00000
     20       2.6028      2.00000
     21      10.4440      0.00000
     22      11.7980      0.00000
     23      12.0741      0.00000
     24      12.2356      0.00000
     25      13.0399      0.00000
     26      13.1045      0.00000
     27      13.5965      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.1229      2.00000
      2     -19.1226      2.00000
      3     -15.3050      2.00000
      4     -15.3047      2.00000
      5     -11.8838      2.00000
      6     -11.8829      2.00000
      7      -6.8192      2.00000
      8      -6.8187      2.00000
      9      -6.0352      2.00000
     10      -6.0349      2.00000
     11      -4.8838      2.00000
     12      -4.8833      2.00000
     13      -3.2031      2.00000
     14      -3.2028      2.00000
     15      -2.9667      2.00000
     16      -2.9666      2.00000
     17       0.9852      2.00000
     18       0.9865      2.00000
     19       1.9720      2.00000
     20       1.9724      2.00000
     21      11.2547      0.00000
     22      11.2552      0.00000
     23      11.7162      0.00000
     24      11.7170      0.00000
     25      13.4436      0.00000
     26      13.4443      0.00000
     27      13.8519      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.5710      2.00000
      2     -17.8250      2.00000
      3     -15.0027      2.00000
      4     -14.2860      2.00000
      5     -11.6891      2.00000
      6     -11.2778      2.00000
      7      -7.9281      2.00000
      8      -7.7581      2.00000
      9      -7.6447      2.00000
     10      -6.5995      2.00000
     11      -5.5837      2.00000
     12      -4.0782      2.00000
     13      -3.9475      2.00000
     14      -3.1117      2.00000
     15      -3.0316      2.00000
     16      -1.4601      2.00000
     17       0.8795      2.00000
     18       1.9131      2.00000
     19       2.3804      2.00000
     20       2.6700      2.00000
     21       9.6461      0.00000
     22      11.0668      0.00000
     23      11.8719      0.00000
     24      12.1791      0.00000
     25      12.4972      0.00000
     26      13.0456      0.00000
     27      13.4818      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1005      2.00000
      2     -17.4408      2.00000
      3     -16.7101      2.00000
      4     -14.8752      2.00000
      5     -11.6641      2.00000
      6      -9.7992      2.00000
      7      -9.1589      2.00000
      8      -7.0422      2.00000
      9      -6.5434      2.00000
     10      -5.8319      2.00000
     11      -5.5896      2.00000
     12      -3.9968      2.00000
     13      -3.8364      2.00000
     14      -3.2000      2.00000
     15      -2.9320      2.00000
     16      -1.9689      2.00000
     17       0.8392      2.00000
     18       1.4449      2.00000
     19       1.5587      2.00000
     20       2.3899      2.00000
     21      10.0800      0.00000
     22      11.2682      0.00000
     23      11.8993      0.00000
     24      12.5329      0.00000
     25      12.7422      0.00000
     26      13.2814      0.00000
     27      13.7543      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.7874      2.00000
      2     -18.7549      2.00000
      3     -16.3177      2.00000
      4     -16.2818      2.00000
      5     -10.9338      2.00000
      6     -10.8088      2.00000
      7      -7.7180      2.00000
      8      -7.5808      2.00000
      9      -5.5118      2.00000
     10      -5.2421      2.00000
     11      -4.6765      2.00000
     12      -4.5024      2.00000
     13      -3.2197      2.00000
     14      -3.1852      2.00000
     15      -3.0987      2.00000
     16      -2.9603      2.00000
     17       0.7021      2.00000
     18       1.0686      2.00000
     19       1.1483      2.00000
     20       1.7630      2.00000
     21      10.9822      0.00000
     22      11.0648      0.00000
     23      11.7711      0.00000
     24      12.0907      0.00000
     25      13.0307      0.00000
     26      13.4920      0.00000
     27      14.0645      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1251      2.00000
      2     -17.4100      2.00000
      3     -16.6904      2.00000
      4     -14.8737      2.00000
      5     -11.5930      2.00000
      6      -9.8553      2.00000
      7      -9.2068      2.00000
      8      -7.1718      2.00000
      9      -6.3943      2.00000
     10      -5.8946      2.00000
     11      -5.5294      2.00000
     12      -4.0776      2.00000
     13      -3.8641      2.00000
     14      -3.3672      2.00000
     15      -2.9199      2.00000
     16      -2.0145      2.00000
     17       1.2000      2.00000
     18       1.5245      2.00000
     19       1.9409      2.00000
     20       1.9473      2.00000
     21       9.8490      0.00000
     22      11.6619      0.00000
     23      11.8029      0.00000
     24      12.7944      0.00000
     25      12.8388      0.00000
     26      13.3741      0.00000
     27      13.7586      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.5070      2.00000
      2     -19.4652      2.00000
      3     -14.3335      2.00000
      4     -14.3129      2.00000
      5     -11.6475      2.00000
      6     -11.6287      2.00000
      7      -8.3919      2.00000
      8      -8.2306      2.00000
      9      -6.2590      2.00000
     10      -6.0714      2.00000
     11      -5.0428      2.00000
     12      -4.9843      2.00000
     13      -3.8579      2.00000
     14      -3.2740      2.00000
     15      -2.0567      2.00000
     16      -1.8511      2.00000
     17       0.9565      2.00000
     18       1.2364      2.00000
     19       1.9433      2.00000
     20       2.2591      2.00000
     21      10.1395      0.00000
     22      11.2551      0.00000
     23      11.9774      0.00000
     24      12.1587      0.00000
     25      12.6112      0.00000
     26      12.9051      0.00000
     27      14.1722      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.0690      2.00000
      2     -19.0224      2.00000
      3     -15.8327      2.00000
      4     -15.8019      2.00000
      5     -10.7727      2.00000
      6     -10.6081      2.00000
      7      -7.5084      2.00000
      8      -7.4029      2.00000
      9      -6.8098      2.00000
     10      -6.7306      2.00000
     11      -4.6740      2.00000
     12      -4.4708      2.00000
     13      -3.6485      2.00000
     14      -3.1234      2.00000
     15      -2.1401      2.00000
     16      -2.0885      2.00000
     17       0.6910      2.00000
     18       0.8922      2.00000
     19       1.3314      2.00000
     20       1.9255      2.00000
     21      10.4945      0.00000
     22      11.0711      0.00000
     23      11.5300      0.00000
     24      12.3772      0.00000
     25      12.9742      0.00000
     26      13.3770      0.00000
     27      13.9565      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.7850      2.00000
      2     -17.7842      2.00000
      3     -17.7384      2.00000
      4     -17.7380      2.00000
      5      -9.3531      2.00000
      6      -9.3456      2.00000
      7      -9.1021      2.00000
      8      -9.0960      2.00000
      9      -4.4271      2.00000
     10      -4.4220      2.00000
     11      -4.2937      2.00000
     12      -4.2904      2.00000
     13      -3.3151      2.00000
     14      -3.3016      2.00000
     15      -3.2553      2.00000
     16      -3.2421      2.00000
     17       0.3902      2.00000
     18       0.3973      2.00000
     19       1.1370      2.00000
     20       1.1429      2.00000
     21      11.5188      0.00000
     22      11.5289      0.00000
     23      12.0029      0.00000
     24      12.0068      0.00000
     25      13.0220      0.00000
     26      13.0499      0.00000
     27      13.4966      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.9191      2.00000
      2     -16.2615      2.00000
      3     -15.4846      2.00000
      4     -15.3000      2.00000
      5     -11.7966      2.00000
      6     -10.0145      2.00000
      7      -9.4673      2.00000
      8      -7.8136      2.00000
      9      -6.8418      2.00000
     10      -6.2747      2.00000
     11      -5.4232      2.00000
     12      -5.1862      2.00000
     13      -4.0165      2.00000
     14      -3.5844      2.00000
     15      -2.3513      2.00000
     16      -1.5224      2.00000
     17       0.9193      2.00000
     18       2.0022      2.00000
     19       2.4660      2.00000
     20       3.2800      2.00000
     21      10.2241      0.00000
     22      10.6726      0.00000
     23      10.9754      0.00000
     24      11.2783      0.00000
     25      12.3494      0.00000
     26      12.7509      0.00000
     27      14.8342      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4455      2.00000
      2     -17.0478      2.00000
      3     -15.9841      2.00000
      4     -15.3026      2.00000
      5     -11.1712      2.00000
      6     -10.7112      2.00000
      7      -9.5946      2.00000
      8      -7.4706      2.00000
      9      -6.2739      2.00000
     10      -5.0098      2.00000
     11      -4.8637      2.00000
     12      -4.3886      2.00000
     13      -4.0468      2.00000
     14      -3.9214      2.00000
     15      -3.0908      2.00000
     16      -1.9394      2.00000
     17       0.9672      2.00000
     18       1.5186      2.00000
     19       1.6419      2.00000
     20       2.9340      2.00000
     21      10.1985      0.00000
     22      11.0060      0.00000
     23      11.9816      0.00000
     24      12.3285      0.00000
     25      12.7341      0.00000
     26      12.8182      0.00000
     27      14.0593      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.1450      2.00000
      2     -19.0988      2.00000
      3     -15.3345      2.00000
      4     -15.2781      2.00000
      5     -11.9201      2.00000
      6     -11.8488      2.00000
      7      -6.8222      2.00000
      8      -6.7814      2.00000
      9      -6.2836      2.00000
     10      -5.7462      2.00000
     11      -5.1020      2.00000
     12      -4.7306      2.00000
     13      -3.2081      2.00000
     14      -3.1933      2.00000
     15      -3.0144      2.00000
     16      -2.9211      2.00000
     17       0.7133      2.00000
     18       1.3950      2.00000
     19       1.5300      2.00000
     20       2.3262      2.00000
     21      10.6767      0.00000
     22      11.6176      0.00000
     23      11.6506      0.00000
     24      11.8425      0.00000
     25      13.3670      0.00000
     26      13.4730      0.00000
     27      13.7047      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4807      2.00000
      2     -17.0193      2.00000
      3     -15.9021      2.00000
      4     -15.2909      2.00000
      5     -11.2508      2.00000
      6     -10.6568      2.00000
      7      -9.6186      2.00000
      8      -7.1766      2.00000
      9      -6.6620      2.00000
     10      -5.1102      2.00000
     11      -4.9531      2.00000
     12      -4.4674      2.00000
     13      -4.2203      2.00000
     14      -3.7791      2.00000
     15      -3.0287      2.00000
     16      -2.1827      2.00000
     17       1.4769      2.00000
     18       1.5017      2.00000
     19       2.1380      2.00000
     20       2.5877      2.00000
     21      10.4433      0.00000
     22      11.7783      0.00000
     23      12.0520      0.00000
     24      12.2380      0.00000
     25      13.0374      0.00000
     26      13.0954      0.00000
     27      13.5742      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5342      2.00000
      2     -17.8720      2.00000
      3     -15.0240      2.00000
      4     -14.3408      2.00000
      5     -11.6664      2.00000
      6     -11.3458      2.00000
      7      -7.9280      2.00000
      8      -7.6507      2.00000
      9      -7.5288      2.00000
     10      -6.7696      2.00000
     11      -5.0632      2.00000
     12      -4.1280      2.00000
     13      -3.9239      2.00000
     14      -3.2133      2.00000
     15      -3.0215      2.00000
     16      -1.4064      2.00000
     17       0.5883      2.00000
     18       1.8259      2.00000
     19       2.0114      2.00000
     20       2.9727      2.00000
     21       9.9747      0.00000
     22      10.7470      0.00000
     23      11.2824      0.00000
     24      11.6840      0.00000
     25      12.2504      0.00000
     26      13.0389      0.00000
     27      14.1515      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0746      2.00000
      2     -17.4728      2.00000
      3     -16.7282      2.00000
      4     -14.8792      2.00000
      5     -11.7360      2.00000
      6      -9.7427      2.00000
      7      -9.1140      2.00000
      8      -6.8039      2.00000
      9      -6.7486      2.00000
     10      -5.7938      2.00000
     11      -5.6680      2.00000
     12      -3.8767      2.00000
     13      -3.8356      2.00000
     14      -3.0139      2.00000
     15      -2.9825      2.00000
     16      -1.9139      2.00000
     17       0.5081      2.00000
     18       1.1613      2.00000
     19       1.6180      2.00000
     20       2.6303      2.00000
     21      10.1914      0.00000
     22      11.3071      0.00000
     23      11.4891      0.00000
     24      12.0296      0.00000
     25      12.9207      0.00000
     26      13.0814      0.00000
     27      13.8118      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.7866      2.00000
      2     -18.7541      2.00000
      3     -16.3188      2.00000
      4     -16.2828      2.00000
      5     -10.9380      2.00000
      6     -10.8132      2.00000
      7      -7.7100      2.00000
      8      -7.5723      2.00000
      9      -5.5201      2.00000
     10      -5.2552      2.00000
     11      -4.6695      2.00000
     12      -4.5000      2.00000
     13      -3.2184      2.00000
     14      -3.1837      2.00000
     15      -3.0926      2.00000
     16      -2.9524      2.00000
     17       0.7110      2.00000
     18       1.0745      2.00000
     19       1.1387      2.00000
     20       1.7493      2.00000
     21      10.9705      0.00000
     22      11.0703      0.00000
     23      11.7754      0.00000
     24      12.0971      0.00000
     25      13.0127      0.00000
     26      13.4962      0.00000
     27      14.0666      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0998      2.00000
      2     -17.4417      2.00000
      3     -16.7088      2.00000
      4     -14.8765      2.00000
      5     -11.6680      2.00000
      6      -9.7969      2.00000
      7      -9.1662      2.00000
      8      -7.0364      2.00000
      9      -6.5466      2.00000
     10      -5.8192      2.00000
     11      -5.5903      2.00000
     12      -3.9909      2.00000
     13      -3.8469      2.00000
     14      -3.1950      2.00000
     15      -2.9316      2.00000
     16      -1.9647      2.00000
     17       0.8308      2.00000
     18       1.4496      2.00000
     19       1.5764      2.00000
     20       2.3703      2.00000
     21      10.0847      0.00000
     22      11.2578      0.00000
     23      11.8919      0.00000
     24      12.5231      0.00000
     25      12.7242      0.00000
     26      13.3087      0.00000
     27      13.7568      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.5130      2.00000
      2     -19.4589      2.00000
      3     -14.3290      2.00000
      4     -14.3182      2.00000
      5     -11.7103      2.00000
      6     -11.5655      2.00000
      7      -8.4042      2.00000
      8      -8.2022      2.00000
      9      -6.2396      2.00000
     10      -6.1189      2.00000
     11      -5.0948      2.00000
     12      -4.9039      2.00000
     13      -3.8974      2.00000
     14      -3.2759      2.00000
     15      -2.1022      2.00000
     16      -1.7900      2.00000
     17       1.1360      2.00000
     18       1.1617      2.00000
     19       1.7233      2.00000
     20       2.4097      2.00000
     21      10.0662      0.00000
     22      11.4013      0.00000
     23      11.7522      0.00000
     24      12.2425      0.00000
     25      12.3729      0.00000
     26      13.1825      0.00000
     27      13.9208      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0690      2.00000
      2     -19.0223      2.00000
      3     -15.8325      2.00000
      4     -15.8021      2.00000
      5     -10.7757      2.00000
      6     -10.6051      2.00000
      7      -7.5030      2.00000
      8      -7.4081      2.00000
      9      -6.8090      2.00000
     10      -6.7318      2.00000
     11      -4.6770      2.00000
     12      -4.4654      2.00000
     13      -3.6547      2.00000
     14      -3.1197      2.00000
     15      -2.1379      2.00000
     16      -2.0905      2.00000
     17       0.6852      2.00000
     18       0.9000      2.00000
     19       1.3395      2.00000
     20       1.9153      2.00000
     21      10.4931      0.00000
     22      11.0763      0.00000
     23      11.5235      0.00000
     24      12.3798      0.00000
     25      12.9671      0.00000
     26      13.3824      0.00000
     27      13.9877      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.7799      2.00000
      2     -17.7796      2.00000
      3     -17.7434      2.00000
      4     -17.7430      2.00000
      5      -9.2511      2.00000
      6      -9.2508      2.00000
      7      -9.2032      2.00000
      8      -9.2027      2.00000
      9      -4.4229      2.00000
     10      -4.4227      2.00000
     11      -4.2903      2.00000
     12      -4.2901      2.00000
     13      -3.2894      2.00000
     14      -3.2890      2.00000
     15      -3.2654      2.00000
     16      -3.2650      2.00000
     17       0.6339      2.00000
     18       0.6346      2.00000
     19       0.8728      2.00000
     20       0.8728      2.00000
     21      11.6224      0.00000
     22      11.6230      0.00000
     23      12.0027      0.00000
     24      12.0034      0.00000
     25      13.2039      0.00000
     26      13.2055      0.00000
     27      13.3713      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0692      2.00000
      2     -19.0221      2.00000
      3     -15.8326      2.00000
      4     -15.8020      2.00000
      5     -10.7757      2.00000
      6     -10.6050      2.00000
      7      -7.5030      2.00000
      8      -7.4084      2.00000
      9      -6.8092      2.00000
     10      -6.7316      2.00000
     11      -4.6766      2.00000
     12      -4.4655      2.00000
     13      -3.6550      2.00000
     14      -3.1197      2.00000
     15      -2.1377      2.00000
     16      -2.0908      2.00000
     17       0.6851      2.00000
     18       0.8999      2.00000
     19       1.3393      2.00000
     20       1.9158      2.00000
     21      10.4930      0.00000
     22      11.0763      0.00000
     23      11.5235      0.00000
     24      12.3794      0.00000
     25      12.9670      0.00000
     26      13.3829      0.00000
     27      13.9589      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5709      2.00000
      2     -17.8250      2.00000
      3     -15.0027      2.00000
      4     -14.2860      2.00000
      5     -11.6892      2.00000
      6     -11.2779      2.00000
      7      -7.9280      2.00000
      8      -7.7581      2.00000
      9      -7.6449      2.00000
     10      -6.5996      2.00000
     11      -5.5836      2.00000
     12      -4.0781      2.00000
     13      -3.9475      2.00000
     14      -3.1115      2.00000
     15      -3.0315      2.00000
     16      -1.4601      2.00000
     17       0.8797      2.00000
     18       1.9132      2.00000
     19       2.3803      2.00000
     20       2.6698      2.00000
     21       9.6462      0.00000
     22      11.0675      0.00000
     23      11.8713      0.00000
     24      12.1787      0.00000
     25      12.4970      0.00000
     26      13.0452      0.00000
     27      13.4817      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1005      2.00000
      2     -17.4408      2.00000
      3     -16.7102      2.00000
      4     -14.8750      2.00000
      5     -11.6642      2.00000
      6      -9.7992      2.00000
      7      -9.1591      2.00000
      8      -7.0425      2.00000
      9      -6.5434      2.00000
     10      -5.8316      2.00000
     11      -5.5896      2.00000
     12      -3.9966      2.00000
     13      -3.8363      2.00000
     14      -3.2002      2.00000
     15      -2.9317      2.00000
     16      -1.9691      2.00000
     17       0.8391      2.00000
     18       1.4451      2.00000
     19       1.5585      2.00000
     20       2.3899      2.00000
     21      10.0800      0.00000
     22      11.2684      0.00000
     23      11.8992      0.00000
     24      12.5329      0.00000
     25      12.7423      0.00000
     26      13.2809      0.00000
     27      13.7556      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.7875      2.00000
      2     -18.7549      2.00000
      3     -16.3179      2.00000
      4     -16.2816      2.00000
      5     -10.9336      2.00000
      6     -10.8090      2.00000
      7      -7.7181      2.00000
      8      -7.5807      2.00000
      9      -5.5117      2.00000
     10      -5.2421      2.00000
     11      -4.6765      2.00000
     12      -4.5025      2.00000
     13      -3.2198      2.00000
     14      -3.1853      2.00000
     15      -3.0988      2.00000
     16      -2.9600      2.00000
     17       0.7019      2.00000
     18       1.0690      2.00000
     19       1.1481      2.00000
     20       1.7631      2.00000
     21      10.9821      0.00000
     22      11.0648      0.00000
     23      11.7715      0.00000
     24      12.0902      0.00000
     25      13.0301      0.00000
     26      13.4923      0.00000
     27      14.0651      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1252      2.00000
      2     -17.4099      2.00000
      3     -16.6903      2.00000
      4     -14.8739      2.00000
      5     -11.5930      2.00000
      6      -9.8554      2.00000
      7      -9.2065      2.00000
      8      -7.1716      2.00000
      9      -6.3942      2.00000
     10      -5.8948      2.00000
     11      -5.5297      2.00000
     12      -4.0780      2.00000
     13      -3.8640      2.00000
     14      -3.3670      2.00000
     15      -2.9200      2.00000
     16      -2.0143      2.00000
     17       1.2003      2.00000
     18       1.5243      2.00000
     19       1.9411      2.00000
     20       1.9470      2.00000
     21       9.8492      0.00000
     22      11.6617      0.00000
     23      11.8031      0.00000
     24      12.7944      0.00000
     25      12.8383      0.00000
     26      13.3742      0.00000
     27      13.7539      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.8929      2.00000
      2     -16.3274      2.00000
      3     -15.5005      2.00000
      4     -15.3160      2.00000
      5     -11.7966      2.00000
      6      -9.9656      2.00000
      7      -9.5920      2.00000
      8      -7.8740      2.00000
      9      -6.5321      2.00000
     10      -6.2423      2.00000
     11      -5.3427      2.00000
     12      -5.2006      2.00000
     13      -3.7490      2.00000
     14      -3.5517      2.00000
     15      -2.4496      2.00000
     16      -1.5689      2.00000
     17       0.6880      2.00000
     18       2.0839      2.00000
     19       2.2481      2.00000
     20       3.2252      2.00000
     21      10.0377      0.00000
     22      10.3656      0.00000
     23      10.7415      0.00000
     24      11.2111      0.00000
     25      11.8345      0.00000
     26      12.6806      0.00000
     27      15.1809      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.4451      2.00000
      2     -17.0469      2.00000
      3     -15.9852      2.00000
      4     -15.3032      2.00000
      5     -11.1747      2.00000
      6     -10.7136      2.00000
      7      -9.5942      2.00000
      8      -7.4727      2.00000
      9      -6.2685      2.00000
     10      -5.0025      2.00000
     11      -4.8628      2.00000
     12      -4.3799      2.00000
     13      -4.0559      2.00000
     14      -3.9240      2.00000
     15      -3.0879      2.00000
     16      -1.9371      2.00000
     17       0.9622      2.00000
     18       1.5344      2.00000
     19       1.6451      2.00000
     20       2.9193      2.00000
     21      10.1911      0.00000
     22      11.0005      0.00000
     23      11.9732      0.00000
     24      12.3175      0.00000
     25      12.7270      0.00000
     26      12.8200      0.00000
     27      14.0338      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.1217      2.00000
      2     -19.1214      2.00000
      3     -15.3069      2.00000
      4     -15.3065      2.00000
      5     -11.8878      2.00000
      6     -11.8871      2.00000
      7      -6.8063      2.00000
      8      -6.8056      2.00000
      9      -6.0513      2.00000
     10      -6.0510      2.00000
     11      -4.8756      2.00000
     12      -4.8752      2.00000
     13      -3.1923      2.00000
     14      -3.1919      2.00000
     15      -2.9690      2.00000
     16      -2.9689      2.00000
     17       1.0009      2.00000
     18       1.0023      2.00000
     19       1.9540      2.00000
     20       1.9543      2.00000
     21      11.2314      0.00000
     22      11.2324      0.00000
     23      11.7128      0.00000
     24      11.7137      0.00000
     25      13.4337      0.00000
     26      13.4345      0.00000
     27      13.8409      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.5342      2.00000
      2     -17.8720      2.00000
      3     -15.0240      2.00000
      4     -14.3408      2.00000
      5     -11.6665      2.00000
      6     -11.3459      2.00000
      7      -7.9279      2.00000
      8      -7.6505      2.00000
      9      -7.5290      2.00000
     10      -6.7697      2.00000
     11      -5.0631      2.00000
     12      -4.1281      2.00000
     13      -3.9238      2.00000
     14      -3.2131      2.00000
     15      -3.0215      2.00000
     16      -1.4065      2.00000
     17       0.5884      2.00000
     18       1.8259      2.00000
     19       2.0114      2.00000
     20       2.9725      2.00000
     21       9.9748      0.00000
     22      10.7473      0.00000
     23      11.2824      0.00000
     24      11.6838      0.00000
     25      12.2498      0.00000
     26      13.0389      0.00000
     27      14.1509      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.0999      2.00000
      2     -17.4416      2.00000
      3     -16.7087      2.00000
      4     -14.8767      2.00000
      5     -11.6682      2.00000
      6      -9.7972      2.00000
      7      -9.1658      2.00000
      8      -7.0363      2.00000
      9      -6.5466      2.00000
     10      -5.8190      2.00000
     11      -5.5907      2.00000
     12      -3.9912      2.00000
     13      -3.8466      2.00000
     14      -3.1951      2.00000
     15      -2.9315      2.00000
     16      -1.9644      2.00000
     17       0.8313      2.00000
     18       1.4496      2.00000
     19       1.5764      2.00000
     20       2.3698      2.00000
     21      10.0849      0.00000
     22      11.2579      0.00000
     23      11.8917      0.00000
     24      12.5230      0.00000
     25      12.7240      0.00000
     26      13.3082      0.00000
     27      13.7581      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.7866      2.00000
      2     -18.7540      2.00000
      3     -16.3190      2.00000
      4     -16.2826      2.00000
      5     -10.9378      2.00000
      6     -10.8135      2.00000
      7      -7.7103      2.00000
      8      -7.5720      2.00000
      9      -5.5198      2.00000
     10      -5.2554      2.00000
     11      -4.6694      2.00000
     12      -4.5001      2.00000
     13      -3.2186      2.00000
     14      -3.1837      2.00000
     15      -3.0926      2.00000
     16      -2.9521      2.00000
     17       0.7110      2.00000
     18       1.0739      2.00000
     19       1.1387      2.00000
     20       1.7498      2.00000
     21      10.9706      0.00000
     22      11.0704      0.00000
     23      11.7757      0.00000
     24      12.0966      0.00000
     25      13.0127      0.00000
     26      13.4958      0.00000
     27      14.0682      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.0746      2.00000
      2     -17.4729      2.00000
      3     -16.7283      2.00000
      4     -14.8790      2.00000
      5     -11.7360      2.00000
      6      -9.7426      2.00000
      7      -9.1143      2.00000
      8      -6.8041      2.00000
      9      -6.7486      2.00000
     10      -5.7936      2.00000
     11      -5.6679      2.00000
     12      -3.8766      2.00000
     13      -3.8357      2.00000
     14      -3.0137      2.00000
     15      -2.9823      2.00000
     16      -1.9142      2.00000
     17       0.5077      2.00000
     18       1.1613      2.00000
     19       1.6180      2.00000
     20       2.6306      2.00000
     21      10.1912      0.00000
     22      11.3076      0.00000
     23      11.4890      0.00000
     24      12.0295      0.00000
     25      12.9211      0.00000
     26      13.0815      0.00000
     27      13.8114      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.5068      2.00000
      2     -19.4653      2.00000
      3     -14.3335      2.00000
      4     -14.3130      2.00000
      5     -11.6479      2.00000
      6     -11.6285      2.00000
      7      -8.3916      2.00000
      8      -8.2310      2.00000
      9      -6.2588      2.00000
     10      -6.0710      2.00000
     11      -5.0431      2.00000
     12      -4.9844      2.00000
     13      -3.8580      2.00000
     14      -3.2734      2.00000
     15      -2.0572      2.00000
     16      -1.8505      2.00000
     17       0.9562      2.00000
     18       1.2369      2.00000
     19       1.9432      2.00000
     20       2.2588      2.00000
     21      10.1393      0.00000
     22      11.2554      0.00000
     23      11.9783      0.00000
     24      12.1586      0.00000
     25      12.6103      0.00000
     26      12.9047      0.00000
     27      14.1723      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.0689      2.00000
      2     -19.0224      2.00000
      3     -15.8329      2.00000
      4     -15.8017      2.00000
      5     -10.7729      2.00000
      6     -10.6082      2.00000
      7      -7.5082      2.00000
      8      -7.4027      2.00000
      9      -6.8101      2.00000
     10      -6.7305      2.00000
     11      -4.6739      2.00000
     12      -4.4713      2.00000
     13      -3.6484      2.00000
     14      -3.1228      2.00000
     15      -2.1402      2.00000
     16      -2.0884      2.00000
     17       0.6906      2.00000
     18       0.8927      2.00000
     19       1.3310      2.00000
     20       1.9257      2.00000
     21      10.4944      0.00000
     22      11.0713      0.00000
     23      11.5298      0.00000
     24      12.3774      0.00000
     25      12.9739      0.00000
     26      13.3772      0.00000
     27      13.9598      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.7851      2.00000
      2     -17.7843      2.00000
      3     -17.7382      2.00000
      4     -17.7379      2.00000
      5      -9.3533      2.00000
      6      -9.3453      2.00000
      7      -9.1026      2.00000
      8      -9.0956      2.00000
      9      -4.4273      2.00000
     10      -4.4222      2.00000
     11      -4.2932      2.00000
     12      -4.2902      2.00000
     13      -3.3153      2.00000
     14      -3.3017      2.00000
     15      -3.2549      2.00000
     16      -3.2424      2.00000
     17       0.3894      2.00000
     18       0.3971      2.00000
     19       1.1375      2.00000
     20       1.1434      2.00000
     21      11.5190      0.00000
     22      11.5285      0.00000
     23      12.0023      0.00000
     24      12.0075      0.00000
     25      13.0225      0.00000
     26      13.0494      0.00000
     27      13.5069      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.610  12.766  -0.003   0.006  -0.002   0.008  -0.016   0.006
 12.766  16.958  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.954  -0.001   0.001   7.764   0.003  -0.002
  0.006   0.007  -0.001  -3.951  -0.000   0.003   7.757   0.001
 -0.002  -0.003   0.001  -0.000  -3.955  -0.002   0.001   7.765
  0.008   0.010   7.764   0.003  -0.002 -17.347  -0.007   0.003
 -0.016  -0.022   0.003   7.757   0.001  -0.007 -17.333  -0.004
  0.006   0.008  -0.002   0.001   7.765   0.003  -0.004 -17.350
 total augmentation occupancy for first ion, spin component:           1
  7.303  -3.227  -0.094   0.079  -0.004  -0.025   0.031  -0.007
 -3.227   1.521   0.097  -0.132   0.034   0.017  -0.024   0.006
 -0.094   0.097   1.529  -0.079   0.011   0.139   0.004  -0.003
  0.079  -0.132  -0.079   1.624  -0.056   0.004   0.130   0.002
 -0.004   0.034   0.011  -0.056   1.491  -0.003   0.002   0.138
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.031  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.138  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  148.9936: real time  149.8859
    FORNL :  cpu time    0.0431: real time    0.0432
    STRESS:  cpu time    0.1158: real time    0.1162
    FORCOR:  cpu time    0.0983: real time    0.0985
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.94112

 E6    (eV) :    -1.0261
 E8    (eV) :    -0.9151
 % E8        : 47.14
    FORVDW:  cpu time    0.1428: real time    0.1444

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    89.92463    89.92463    89.92463
  Ewald     203.67791    30.97318 -1297.51661     0.01816     0.02849    -0.53311
  Hartree   606.74215   507.77234  -372.67421     0.00618     0.02508    -0.31424
  E(xc)    -131.23013  -131.42182  -132.22475     0.00011    -0.00001     0.00009
  Local   -1334.06887 -1071.67564  1096.30938    -0.02190    -0.05446     0.81536
  n-local   -71.34838   -74.52636   -82.91919     0.00028     0.00014    -0.00450
  augment     2.49693     2.90150     4.27899    -0.00009    -0.00003     0.00058
  Kinetic   672.62490   685.24149   733.95694    -0.00372     0.00030     0.03379
  Fock      -37.03533   -37.21588   -37.45544    -0.00005     0.00002     0.00038
  vdW        -1.95039    -1.98330    -1.84258     0.00000    -0.00002    -0.00038
  -------------------------------------------------------------------------------------
  Total      -0.16658    -0.00988    -0.16285    -0.00102    -0.00049    -0.00203
  in kB      -3.36920    -0.19979    -3.29373    -0.02065    -0.00992    -0.04115
  external pressure =       -2.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       79.22
      direct lattice vectors                 reciprocal lattice vectors
     3.986846401  0.000119006 -0.001198785     0.250856692  0.000000011  0.106022339
    -0.000047329  4.284138803  0.000111535     0.000025442  0.233416335  0.107785349
    -1.960401467 -2.141699360  4.638455029     0.000064832 -0.000005613  0.215613835

  length of vectors
     3.986846583  4.284138805  5.472231274     0.272341359  0.257100890  0.215613845


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.647E+01 -.347E+02 0.118E+03   0.826E+01 0.373E+02 -.123E+03   -.173E+01 -.240E+01 0.484E+01
   -.658E+01 0.348E+02 -.118E+03   0.837E+01 -.373E+02 0.123E+03   -.173E+01 0.240E+01 -.483E+01
   -.660E+01 -.347E+02 -.118E+03   0.839E+01 0.373E+02 0.123E+03   -.173E+01 -.240E+01 -.484E+01
   -.647E+01 0.347E+02 0.118E+03   0.825E+01 -.373E+02 -.123E+03   -.173E+01 0.240E+01 0.484E+01
   -.989E+01 -.238E+02 0.625E+02   0.115E+02 0.262E+02 -.681E+02   -.156E+01 -.234E+01 0.539E+01
   -.100E+02 0.238E+02 -.625E+02   0.116E+02 -.262E+02 0.682E+02   -.157E+01 0.233E+01 -.539E+01
   -.999E+01 -.238E+02 -.625E+02   0.116E+02 0.262E+02 0.682E+02   -.157E+01 -.234E+01 -.539E+01
   -.989E+01 0.238E+02 0.625E+02   0.115E+02 -.262E+02 -.681E+02   -.156E+01 0.234E+01 0.539E+01
   0.123E+02 -.398E+02 0.131E+03   -.199E+02 0.510E+02 -.148E+03   0.709E+01 -.103E+02 0.164E+02
   0.122E+02 0.398E+02 -.131E+03   -.199E+02 -.510E+02 0.148E+03   0.708E+01 0.103E+02 -.164E+02
   0.122E+02 -.398E+02 -.130E+03   -.199E+02 0.509E+02 0.148E+03   0.708E+01 -.103E+02 -.164E+02
   0.123E+02 0.398E+02 0.131E+03   -.199E+02 -.510E+02 -.148E+03   0.709E+01 0.103E+02 0.164E+02
 -----------------------------------------------------------------------------------------------
   -.168E+02 -.118E-02 -.394E-02   0.000E+00 0.000E+00 -.284E-13   0.152E+02 0.424E-03 0.402E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34241      1.71239      4.16435        -0.016595      0.034021     -0.002658
      0.30976      0.32778      0.72250        -0.016100     -0.033688      0.003299
      2.30311      1.71197      0.72191        -0.015876      0.034135      0.002977
     -1.65101      0.32813      4.16474        -0.016356     -0.033509     -0.002763
      0.62949      2.12946      3.20118         0.012493     -0.004373     -0.046724
      0.59772     -0.08876      1.68577         0.017291      0.003431      0.045197
      2.59071      2.12888      1.68513         0.018504     -0.004691      0.045585
      2.62275     -0.08840      3.20013         0.013206      0.003444     -0.045818
     -1.12122      1.66926      4.24863         0.000660      0.003996      0.021051
      2.83292      0.37085      0.63796         0.000864     -0.003653     -0.020996
      0.83946      1.66884      0.63827         0.001108      0.004541     -0.020220
      0.87220      0.37126      4.24793         0.000802     -0.003654      0.021070
 -----------------------------------------------------------------------------------
    total drift:                               -0.002915     -0.000541      0.000117


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.08975552 eV

  energy  without entropy=      -97.08975552  energy(sigma->0) =      -97.08975552
  enthalpy is  TOTEN    =       -97.08970608 eV   P V=        0.00004944

 d Force = 0.4126384E-03[ 0.374E-03, 0.451E-03]  d Energy = 0.5689848E-03-0.156E-03
 d Force = 0.5716074E+00[ 0.571E+00, 0.572E+00]  d Ewald  = 0.1649691E+01-0.108E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1045: real time    0.1047


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000569  1 .order   -0.000561   -0.000606   -0.000516
  (g-gl).g = 0.274E-03      g.g   = 0.325E-03  gl.gl    = 0.313E-03
 g(Force)  = 0.271E-03   g(Stress)= 0.541E-04 ortho     = 0.476E-04
 gamma     =   0.87601
 trial     =   1.65407
 opt step  =   6.61626  (harmonic =  11.14448) maximal distance =0.00779617
 next E    =   -97.091178   (d E  =  -0.00204)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0111
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0171: real time    0.0173
    ORTHCH:  cpu time    0.0144: real time    0.0144
    CHARGE:  cpu time    0.0694: real time    0.0696
 writing wavefunctions
     LOOP+:  cpu time 1229.7387: real time 1236.1717


--------------------------------------- Iteration     16(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   98.4917: real time   98.8519
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0691: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   98.6649: real time   99.0258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2091213E-01  (-0.1963967E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4425011 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.14867350
  Ewald energy   TEWEN  =     -1067.80497543
  -Hartree energ DENC   =      -741.00926083
  -exchange      EXHF   =        92.53632844
  -V(xc)+E(xc)   XCENC  =       120.86367521
  PAW double counting   =      3683.70052134    -3693.41733340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.19320627
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12771781 eV

  energy without entropy =      -95.12771781  energy(sigma->0) =      -95.12771781
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.4248: real time   98.9832
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.5956: real time   99.1544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1236273E-01  (-0.5479802E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4418821 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.14867350
  Ewald energy   TEWEN  =     -1067.80497543
  -Hartree energ DENC   =      -738.41751231
  -exchange      EXHF   =        92.47158913
  -V(xc)+E(xc)   XCENC  =       120.78023994
  PAW double counting   =      3690.17662455    -3699.87709568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.66548386
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14008054 eV

  energy without entropy =      -95.14008054  energy(sigma->0) =      -95.14008054
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.2485: real time   98.7575
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0690: real time    0.0692
    --------------------------------------------
      LOOP:  cpu time   98.4187: real time   98.9281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3178036E-02  (-0.2151472E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4427638 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.14867350
  Ewald energy   TEWEN  =     -1067.80497543
  -Hartree energ DENC   =      -737.46177800
  -exchange      EXHF   =        92.45228397
  -V(xc)+E(xc)   XCENC  =       120.75501994
  PAW double counting   =      3692.72027978    -3702.41569560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.58492635
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14325857 eV

  energy without entropy =      -95.14325857  energy(sigma->0) =      -95.14325857
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0050
    TRIAL :  cpu time   98.3083: real time   98.7065
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0693: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   98.4792: real time   98.8777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1315940E-02  (-0.5962284E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4432773 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.14867350
  Ewald energy   TEWEN  =     -1067.80497543
  -Hartree energ DENC   =      -737.80031338
  -exchange      EXHF   =        92.46466714
  -V(xc)+E(xc)   XCENC  =       120.77098377
  PAW double counting   =      3692.73994547    -3702.43820060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.27321461
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14457451 eV

  energy without entropy =      -95.14457451  energy(sigma->0) =      -95.14457451
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0963
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   97.9487: real time   98.6196
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0692: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.1196: real time   98.7911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2885533E-03  (-0.2066454E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4430954 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.14867350
  Ewald energy   TEWEN  =     -1067.80497543
  -Hartree energ DENC   =      -738.16097616
  -exchange      EXHF   =        92.47401496
  -V(xc)+E(xc)   XCENC  =       120.78361740
  PAW double counting   =      3692.90883486    -3702.60911286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.93279897
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14486307 eV

  energy without entropy =      -95.14486307  energy(sigma->0) =      -95.14486307
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   98.1807: real time   98.5616
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.3518: real time   98.7331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1351815E-03  (-0.1513977E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4427587 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.14867350
  Ewald energy   TEWEN  =     -1067.80497543
  -Hartree energ DENC   =      -738.16971091
  -exchange      EXHF   =        92.47232464
  -V(xc)+E(xc)   XCENC  =       120.78220707
  PAW double counting   =      3693.57121544    -3703.27079228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.92179989
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14499825 eV

  energy without entropy =      -95.14499825  energy(sigma->0) =      -95.14499825
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.0966
    SETDIJ:  cpu time    0.0046: real time    0.0047
    TRIAL :  cpu time   98.0985: real time   98.6672
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0691: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   98.2683: real time   98.8384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9793398E-04  (-0.5708291E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4427262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.14867350
  Ewald energy   TEWEN  =     -1067.80497543
  -Hartree energ DENC   =      -738.02293904
  -exchange      EXHF   =        92.46716226
  -V(xc)+E(xc)   XCENC  =       120.77601157
  PAW double counting   =      3693.81025339    -3703.50850241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.05863964
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14509618 eV

  energy without entropy =      -95.14509618  energy(sigma->0) =      -95.14509618
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   99.3916: real time  100.2985
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0692: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   99.5624: real time  100.4697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3773330E-04  (-0.2512813E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4428671 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.14867350
  Ewald energy   TEWEN  =     -1067.80497543
  -Hartree energ DENC   =      -737.96292508
  -exchange      EXHF   =        92.46545267
  -V(xc)+E(xc)   XCENC  =       120.77395778
  PAW double counting   =      3693.36314446    -3703.06127882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.11504263
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14513391 eV

  energy without entropy =      -95.14513391  energy(sigma->0) =      -95.14513391
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.1620: real time   98.7023
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0690: real time    0.0692
    --------------------------------------------
      LOOP:  cpu time   98.3324: real time   98.8731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1738561E-04  (-0.9629124E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4429660 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.14867350
  Ewald energy   TEWEN  =     -1067.80497543
  -Hartree energ DENC   =      -737.98135558
  -exchange      EXHF   =        92.46616556
  -V(xc)+E(xc)   XCENC  =       120.77491800
  PAW double counting   =      3692.84461620    -3702.54329834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.09775484
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14515130 eV

  energy without entropy =      -95.14515130  energy(sigma->0) =      -95.14515130
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.1534: real time   98.6750
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0691: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   98.3241: real time   98.8461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6470871E-05  (-0.3856440E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4429780 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.14867350
  Ewald energy   TEWEN  =     -1067.80497543
  -Hartree energ DENC   =      -738.00193906
  -exchange      EXHF   =        92.46679949
  -V(xc)+E(xc)   XCENC  =       120.77576416
  PAW double counting   =      3692.61891882    -3702.31796297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.07829591
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14515777 eV

  energy without entropy =      -95.14515777  energy(sigma->0) =      -95.14515777
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0968
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.3573: real time   98.7325
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0691: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   98.5276: real time   98.9041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2765886E-05  (-0.1957405E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4429495 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.14867350
  Ewald energy   TEWEN  =     -1067.80497543
  -Hartree energ DENC   =      -738.00136034
  -exchange      EXHF   =        92.46672545
  -V(xc)+E(xc)   XCENC  =       120.77569510
  PAW double counting   =      3692.64396538    -3702.34302729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.07871653
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14516054 eV

  energy without entropy =      -95.14516054  energy(sigma->0) =      -95.14516054
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   97.9367: real time   98.6197
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0692: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   98.1075: real time   98.7910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1406190E-05  (-0.8516022E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4429340 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.14867350
  Ewald energy   TEWEN  =     -1067.80497543
  -Hartree energ DENC   =      -737.99117305
  -exchange      EXHF   =        92.46638631
  -V(xc)+E(xc)   XCENC  =       120.77526771
  PAW double counting   =      3692.73733187    -3702.43626475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.08826772
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14516194 eV

  energy without entropy =      -95.14516194  energy(sigma->0) =      -95.14516194
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.2906: real time   98.6415
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   97.9680: real time   98.5118
    CHARGE:  cpu time    0.0695: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time  196.4298: real time  197.3249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6189673E-06  (-0.3883194E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4429376 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.14867350
  Ewald energy   TEWEN  =     -1067.80497543
  -Hartree energ DENC   =      -737.98602358
  -exchange      EXHF   =        92.46626353
  -V(xc)+E(xc)   XCENC  =       120.77506995
  PAW double counting   =      3692.77843085    -3702.47729592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.09313342
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.14516256 eV

  energy without entropy =      -95.14516256  energy(sigma->0) =      -95.14516256
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8521


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.9945       2 -48.9949       3 -48.9948       4 -48.9944       5 -30.3345
       6 -30.3343       7 -30.3343       8 -30.3347       9 -60.8376      10 -60.8374
      11 -60.8374      12 -60.8376
 
 
 
 E-fermi :   3.4040     XC(G=0):  -8.4046     alpha+bet :-10.8692


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.9292      2.00000
      2     -16.1668      2.00000
      3     -15.4566      2.00000
      4     -15.2636      2.00000
      5     -11.7834      2.00000
      6     -10.0328      2.00000
      7      -9.3103      2.00000
      8      -7.6482      2.00000
      9      -7.2209      2.00000
     10      -6.2900      2.00000
     11      -5.5959      2.00000
     12      -4.9547      2.00000
     13      -4.3502      2.00000
     14      -3.5906      2.00000
     15      -2.2622      2.00000
     16      -1.4580      2.00000
     17       1.2177      2.00000
     18       2.0567      2.00000
     19       2.8766      2.00000
     20       3.0777      2.00000
     21      10.2557      0.00000
     22      10.9816      0.00000
     23      11.1625      0.00000
     24      12.2424      0.00000
     25      12.8186      0.00000
     26      12.8373      0.00000
     27      14.1067      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.4653      2.00000
      2     -17.0024      2.00000
      3     -15.8732      2.00000
      4     -15.2764      2.00000
      5     -11.2223      2.00000
      6     -10.6430      2.00000
      7      -9.6025      2.00000
      8      -7.1521      2.00000
      9      -6.6503      2.00000
     10      -5.0977      2.00000
     11      -4.9280      2.00000
     12      -4.4484      2.00000
     13      -4.1957      2.00000
     14      -3.7645      2.00000
     15      -3.0064      2.00000
     16      -2.1658      2.00000
     17       1.5114      2.00000
     18       1.5287      2.00000
     19       2.1617      2.00000
     20       2.6215      2.00000
     21      10.4723      0.00000
     22      11.8168      0.00000
     23      12.1160      0.00000
     24      12.2515      0.00000
     25      13.0737      0.00000
     26      13.1320      0.00000
     27      13.6255      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.1062      2.00000
      2     -19.1060      2.00000
      3     -15.2827      2.00000
      4     -15.2824      2.00000
      5     -11.8677      2.00000
      6     -11.8676      2.00000
      7      -6.7975      2.00000
      8      -6.7970      2.00000
      9      -6.0170      2.00000
     10      -6.0168      2.00000
     11      -4.8586      2.00000
     12      -4.8583      2.00000
     13      -3.1820      2.00000
     14      -3.1816      2.00000
     15      -2.9516      2.00000
     16      -2.9514      2.00000
     17       1.0186      2.00000
     18       1.0189      2.00000
     19       1.9975      2.00000
     20       1.9979      2.00000
     21      11.2915      0.00000
     22      11.2917      0.00000
     23      11.7392      0.00000
     24      11.7395      0.00000
     25      13.4662      0.00000
     26      13.4664      0.00000
     27      13.8868      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.5551      2.00000
      2     -17.8059      2.00000
      3     -14.9824      2.00000
      4     -14.2641      2.00000
      5     -11.6747      2.00000
      6     -11.2569      2.00000
      7      -7.9091      2.00000
      8      -7.7377      2.00000
      9      -7.6287      2.00000
     10      -6.5789      2.00000
     11      -5.5584      2.00000
     12      -4.0573      2.00000
     13      -3.9316      2.00000
     14      -3.0896      2.00000
     15      -3.0080      2.00000
     16      -1.4414      2.00000
     17       0.9080      2.00000
     18       1.9429      2.00000
     19       2.4169      2.00000
     20       2.6914      2.00000
     21       9.6692      0.00000
     22      11.0878      0.00000
     23      11.9002      0.00000
     24      12.2137      0.00000
     25      12.5279      0.00000
     26      13.0858      0.00000
     27      13.5138      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0841      2.00000
      2     -17.4220      2.00000
      3     -16.6923      2.00000
      4     -14.8546      2.00000
      5     -11.6444      2.00000
      6      -9.7798      2.00000
      7      -9.1375      2.00000
      8      -7.0243      2.00000
      9      -6.5257      2.00000
     10      -5.8047      2.00000
     11      -5.5700      2.00000
     12      -3.9758      2.00000
     13      -3.8163      2.00000
     14      -3.1783      2.00000
     15      -2.9153      2.00000
     16      -1.9503      2.00000
     17       0.8656      2.00000
     18       1.4710      2.00000
     19       1.5903      2.00000
     20       2.4174      2.00000
     21      10.1088      0.00000
     22      11.2967      0.00000
     23      11.9307      0.00000
     24      12.5578      0.00000
     25      12.7678      0.00000
     26      13.3132      0.00000
     27      13.7826      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.7710      2.00000
      2     -18.7377      2.00000
      3     -16.2988      2.00000
      4     -16.2620      2.00000
      5     -10.9146      2.00000
      6     -10.7870      2.00000
      7      -7.6951      2.00000
      8      -7.5541      2.00000
      9      -5.4970      2.00000
     10      -5.2225      2.00000
     11      -4.6572      2.00000
     12      -4.4803      2.00000
     13      -3.2034      2.00000
     14      -3.1710      2.00000
     15      -3.0814      2.00000
     16      -2.9381      2.00000
     17       0.7289      2.00000
     18       1.0995      2.00000
     19       1.1729      2.00000
     20       1.7962      2.00000
     21      11.0109      0.00000
     22      11.0913      0.00000
     23      11.7974      0.00000
     24      12.1211      0.00000
     25      13.0623      0.00000
     26      13.5237      0.00000
     27      14.0979      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.1094      2.00000
      2     -17.3905      2.00000
      3     -16.6721      2.00000
      4     -14.8531      2.00000
      5     -11.5717      2.00000
      6      -9.8371      2.00000
      7      -9.1864      2.00000
      8      -7.1555      2.00000
      9      -6.3754      2.00000
     10      -5.8667      2.00000
     11      -5.5095      2.00000
     12      -4.0583      2.00000
     13      -3.8458      2.00000
     14      -3.3460      2.00000
     15      -2.9049      2.00000
     16      -1.9970      2.00000
     17       1.2336      2.00000
     18       1.5558      2.00000
     19       1.9632      2.00000
     20       1.9803      2.00000
     21       9.8705      0.00000
     22      11.6877      0.00000
     23      11.8367      0.00000
     24      12.8224      0.00000
     25      12.8625      0.00000
     26      13.4120      0.00000
     27      13.7855      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.4906      2.00000
      2     -19.4479      2.00000
      3     -14.3124      2.00000
      4     -14.2915      2.00000
      5     -11.6297      2.00000
      6     -11.6099      2.00000
      7      -8.3761      2.00000
      8      -8.2113      2.00000
      9      -6.2334      2.00000
     10      -6.0403      2.00000
     11      -5.0229      2.00000
     12      -4.9640      2.00000
     13      -3.8462      2.00000
     14      -3.2517      2.00000
     15      -2.0404      2.00000
     16      -1.8308      2.00000
     17       0.9802      2.00000
     18       1.2652      2.00000
     19       1.9684      2.00000
     20       2.2917      2.00000
     21      10.1680      0.00000
     22      11.2885      0.00000
     23      12.0069      0.00000
     24      12.1772      0.00000
     25      12.6457      0.00000
     26      12.9315      0.00000
     27      14.2087      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.0526      2.00000
      2     -19.0048      2.00000
      3     -15.8144      2.00000
      4     -15.7828      2.00000
      5     -10.7521      2.00000
      6     -10.5838      2.00000
      7      -7.4853      2.00000
      8      -7.3774      2.00000
      9      -6.7918      2.00000
     10      -6.7115      2.00000
     11      -4.6572      2.00000
     12      -4.4502      2.00000
     13      -3.6336      2.00000
     14      -3.0993      2.00000
     15      -2.1259      2.00000
     16      -2.0727      2.00000
     17       0.7162      2.00000
     18       0.9225      2.00000
     19       1.3542      2.00000
     20       1.9606      2.00000
     21      10.5218      0.00000
     22      11.1037      0.00000
     23      11.5611      0.00000
     24      12.4093      0.00000
     25      13.0001      0.00000
     26      13.4046      0.00000
     27      13.9853      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.7682      2.00000
      2     -17.7673      2.00000
      3     -17.7202      2.00000
      4     -17.7201      2.00000
      5      -9.3314      2.00000
      6      -9.3237      2.00000
      7      -9.0744      2.00000
      8      -9.0682      2.00000
      9      -4.4102      2.00000
     10      -4.4051      2.00000
     11      -4.2740      2.00000
     12      -4.2708      2.00000
     13      -3.3002      2.00000
     14      -3.2868      2.00000
     15      -3.2402      2.00000
     16      -3.2270      2.00000
     17       0.4112      2.00000
     18       0.4186      2.00000
     19       1.1744      2.00000
     20       1.1801      2.00000
     21      11.5437      0.00000
     22      11.5537      0.00000
     23      12.0336      0.00000
     24      12.0377      0.00000
     25      13.0583      0.00000
     26      13.0863      0.00000
     27      13.5301      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.9030      2.00000
      2     -16.2341      2.00000
      3     -15.4731      2.00000
      4     -15.2802      2.00000
      5     -11.7832      2.00000
      6      -9.9829      2.00000
      7      -9.4566      2.00000
      8      -7.7989      2.00000
      9      -6.8194      2.00000
     10      -6.2580      2.00000
     11      -5.3943      2.00000
     12      -5.1749      2.00000
     13      -3.9857      2.00000
     14      -3.5616      2.00000
     15      -2.3271      2.00000
     16      -1.5014      2.00000
     17       0.9420      2.00000
     18       2.0310      2.00000
     19       2.5011      2.00000
     20       3.3035      2.00000
     21      10.2593      0.00000
     22      10.6899      0.00000
     23      11.0168      0.00000
     24      11.2961      0.00000
     25      12.3696      0.00000
     26      12.7822      0.00000
     27      14.8735      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4288      2.00000
      2     -17.0306      2.00000
      3     -15.9582      2.00000
      4     -15.2892      2.00000
      5     -11.1442      2.00000
      6     -10.7007      2.00000
      7      -9.5777      2.00000
      8      -7.4574      2.00000
      9      -6.2464      2.00000
     10      -4.9816      2.00000
     11      -4.8439      2.00000
     12      -4.3609      2.00000
     13      -4.0234      2.00000
     14      -3.9110      2.00000
     15      -3.0681      2.00000
     16      -1.9157      2.00000
     17       0.9862      2.00000
     18       1.5482      2.00000
     19       1.6728      2.00000
     20       2.9594      2.00000
     21      10.2449      0.00000
     22      11.0332      0.00000
     23      11.9969      0.00000
     24      12.3449      0.00000
     25      12.7664      0.00000
     26      12.8417      0.00000
     27      14.0850      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.1290      2.00000
      2     -19.0816      2.00000
      3     -15.3127      2.00000
      4     -15.2554      2.00000
      5     -11.9053      2.00000
      6     -11.8321      2.00000
      7      -6.7999      2.00000
      8      -6.7595      2.00000
      9      -6.2696      2.00000
     10      -5.7213      2.00000
     11      -5.0829      2.00000
     12      -4.7023      2.00000
     13      -3.1862      2.00000
     14      -3.1727      2.00000
     15      -3.0007      2.00000
     16      -2.9049      2.00000
     17       0.7440      2.00000
     18       1.4358      2.00000
     19       1.5448      2.00000
     20       2.3579      2.00000
     21      10.7143      0.00000
     22      11.6414      0.00000
     23      11.6736      0.00000
     24      11.8758      0.00000
     25      13.3838      0.00000
     26      13.5093      0.00000
     27      13.7248      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4649      2.00000
      2     -17.0014      2.00000
      3     -15.8743      2.00000
      4     -15.2770      2.00000
      5     -11.2257      2.00000
      6     -10.6456      2.00000
      7      -9.6020      2.00000
      8      -7.1592      2.00000
      9      -6.6397      2.00000
     10      -5.0852      2.00000
     11      -4.9350      2.00000
     12      -4.4412      2.00000
     13      -4.2010      2.00000
     14      -3.7655      2.00000
     15      -3.0042      2.00000
     16      -2.1635      2.00000
     17       1.5065      2.00000
     18       1.5320      2.00000
     19       2.1784      2.00000
     20       2.6064      2.00000
     21      10.4717      0.00000
     22      11.7976      0.00000
     23      12.0941      0.00000
     24      12.2538      0.00000
     25      13.0714      0.00000
     26      13.1226      0.00000
     27      13.6034      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5175      2.00000
      2     -17.8539      2.00000
      3     -15.0042      2.00000
      4     -14.3203      2.00000
      5     -11.6517      2.00000
      6     -11.3263      2.00000
      7      -7.9063      2.00000
      8      -7.6369      2.00000
      9      -7.5025      2.00000
     10      -6.7525      2.00000
     11      -5.0287      2.00000
     12      -4.1150      2.00000
     13      -3.8994      2.00000
     14      -3.1936      2.00000
     15      -2.9985      2.00000
     16      -1.3863      2.00000
     17       0.6118      2.00000
     18       1.8519      2.00000
     19       2.0405      2.00000
     20       2.9988      2.00000
     21      10.0159      0.00000
     22      10.7754      0.00000
     23      11.3041      0.00000
     24      11.7082      0.00000
     25      12.2717      0.00000
     26      13.0677      0.00000
     27      14.1911      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0576      2.00000
      2     -17.4548      2.00000
      3     -16.7109      2.00000
      4     -14.8587      2.00000
      5     -11.7178      2.00000
      6      -9.7224      2.00000
      7      -9.0912      2.00000
      8      -6.7799      2.00000
      9      -6.7355      2.00000
     10      -5.7648      2.00000
     11      -5.6527      2.00000
     12      -3.8515      2.00000
     13      -3.8159      2.00000
     14      -3.0002      2.00000
     15      -2.9562      2.00000
     16      -1.8938      2.00000
     17       0.5284      2.00000
     18       1.1852      2.00000
     19       1.6489      2.00000
     20       2.6596      2.00000
     21      10.2373      0.00000
     22      11.3324      0.00000
     23      11.5141      0.00000
     24      12.0521      0.00000
     25      12.9423      0.00000
     26      13.1026      0.00000
     27      13.8487      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.7702      2.00000
      2     -18.7369      2.00000
      3     -16.2999      2.00000
      4     -16.2630      2.00000
      5     -10.9189      2.00000
      6     -10.7914      2.00000
      7      -7.6871      2.00000
      8      -7.5457      2.00000
      9      -5.5053      2.00000
     10      -5.2357      2.00000
     11      -4.6501      2.00000
     12      -4.4778      2.00000
     13      -3.2028      2.00000
     14      -3.1693      2.00000
     15      -3.0749      2.00000
     16      -2.9301      2.00000
     17       0.7377      2.00000
     18       1.1032      2.00000
     19       1.1654      2.00000
     20       1.7824      2.00000
     21      11.0003      0.00000
     22      11.0963      0.00000
     23      11.8018      0.00000
     24      12.1274      0.00000
     25      13.0444      0.00000
     26      13.5279      0.00000
     27      14.0998      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0835      2.00000
      2     -17.4229      2.00000
      3     -16.6909      2.00000
      4     -14.8560      2.00000
      5     -11.6484      2.00000
      6      -9.7777      2.00000
      7      -9.1445      2.00000
      8      -7.0185      2.00000
      9      -6.5287      2.00000
     10      -5.7920      2.00000
     11      -5.5709      2.00000
     12      -3.9707      2.00000
     13      -3.8264      2.00000
     14      -3.1733      2.00000
     15      -2.9147      2.00000
     16      -1.9459      2.00000
     17       0.8575      2.00000
     18       1.4752      2.00000
     19       1.6082      2.00000
     20       2.3977      2.00000
     21      10.1138      0.00000
     22      11.2865      0.00000
     23      11.9233      0.00000
     24      12.5479      0.00000
     25      12.7501      0.00000
     26      13.3399      0.00000
     27      13.7841      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.4969      2.00000
      2     -19.4414      2.00000
      3     -14.3079      2.00000
      4     -14.2967      2.00000
      5     -11.6934      2.00000
      6     -11.5459      2.00000
      7      -8.3888      2.00000
      8      -8.1819      2.00000
      9      -6.2127      2.00000
     10      -6.0904      2.00000
     11      -5.0758      2.00000
     12      -4.8812      2.00000
     13      -3.8865      2.00000
     14      -3.2545      2.00000
     15      -2.0874      2.00000
     16      -1.7681      2.00000
     17       1.1635      2.00000
     18       1.1913      2.00000
     19       1.7436      2.00000
     20       2.4436      2.00000
     21      10.0964      0.00000
     22      11.4428      0.00000
     23      11.7717      0.00000
     24      12.2658      0.00000
     25      12.3959      0.00000
     26      13.2133      0.00000
     27      13.9530      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0527      2.00000
      2     -19.0047      2.00000
      3     -15.8142      2.00000
      4     -15.7830      2.00000
      5     -10.7551      2.00000
      6     -10.5808      2.00000
      7      -7.4800      2.00000
      8      -7.3826      2.00000
      9      -6.7910      2.00000
     10      -6.7127      2.00000
     11      -4.6602      2.00000
     12      -4.4446      2.00000
     13      -3.6398      2.00000
     14      -3.0958      2.00000
     15      -2.1236      2.00000
     16      -2.0748      2.00000
     17       0.7108      2.00000
     18       0.9300      2.00000
     19       1.3621      2.00000
     20       1.9504      2.00000
     21      10.5203      0.00000
     22      11.1090      0.00000
     23      11.5545      0.00000
     24      12.4118      0.00000
     25      12.9933      0.00000
     26      13.4096      0.00000
     27      14.0127      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.7628      2.00000
      2     -17.7626      2.00000
      3     -17.7254      2.00000
      4     -17.7253      2.00000
      5      -9.2272      2.00000
      6      -9.2270      2.00000
      7      -9.1777      2.00000
      8      -9.1774      2.00000
      9      -4.4057      2.00000
     10      -4.4056      2.00000
     11      -4.2708      2.00000
     12      -4.2706      2.00000
     13      -3.2741      2.00000
     14      -3.2738      2.00000
     15      -3.2505      2.00000
     16      -3.2504      2.00000
     17       0.6600      2.00000
     18       0.6603      2.00000
     19       0.9046      2.00000
     20       0.9048      2.00000
     21      11.6470      0.00000
     22      11.6472      0.00000
     23      12.0348      0.00000
     24      12.0353      0.00000
     25      13.2447      0.00000
     26      13.2457      0.00000
     27      13.4027      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0528      2.00000
      2     -19.0047      2.00000
      3     -15.8142      2.00000
      4     -15.7830      2.00000
      5     -10.7550      2.00000
      6     -10.5807      2.00000
      7      -7.4801      2.00000
      8      -7.3827      2.00000
      9      -6.7911      2.00000
     10      -6.7126      2.00000
     11      -4.6601      2.00000
     12      -4.4445      2.00000
     13      -3.6400      2.00000
     14      -3.0961      2.00000
     15      -2.1235      2.00000
     16      -2.0748      2.00000
     17       0.7107      2.00000
     18       0.9300      2.00000
     19       1.3623      2.00000
     20       1.9505      2.00000
     21      10.5205      0.00000
     22      11.1088      0.00000
     23      11.5543      0.00000
     24      12.4118      0.00000
     25      12.9935      0.00000
     26      13.4096      0.00000
     27      13.9877      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5551      2.00000
      2     -17.8059      2.00000
      3     -14.9824      2.00000
      4     -14.2641      2.00000
      5     -11.6747      2.00000
      6     -11.2569      2.00000
      7      -7.9092      2.00000
      8      -7.7377      2.00000
      9      -7.6287      2.00000
     10      -6.5790      2.00000
     11      -5.5583      2.00000
     12      -4.0572      2.00000
     13      -3.9316      2.00000
     14      -3.0895      2.00000
     15      -3.0079      2.00000
     16      -1.4414      2.00000
     17       0.9081      2.00000
     18       1.9429      2.00000
     19       2.4168      2.00000
     20       2.6912      2.00000
     21       9.6692      0.00000
     22      11.0883      0.00000
     23      11.9000      0.00000
     24      12.2135      0.00000
     25      12.5278      0.00000
     26      13.0848      0.00000
     27      13.5137      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0841      2.00000
      2     -17.4220      2.00000
      3     -16.6924      2.00000
      4     -14.8545      2.00000
      5     -11.6445      2.00000
      6      -9.7799      2.00000
      7      -9.1374      2.00000
      8      -7.0244      2.00000
      9      -6.5257      2.00000
     10      -5.8044      2.00000
     11      -5.5702      2.00000
     12      -3.9760      2.00000
     13      -3.8162      2.00000
     14      -3.1782      2.00000
     15      -2.9151      2.00000
     16      -1.9502      2.00000
     17       0.8659      2.00000
     18       1.4709      2.00000
     19       1.5903      2.00000
     20       2.4170      2.00000
     21      10.1088      0.00000
     22      11.2969      0.00000
     23      11.9306      0.00000
     24      12.5579      0.00000
     25      12.7675      0.00000
     26      13.3126      0.00000
     27      13.7829      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.7711      2.00000
      2     -18.7377      2.00000
      3     -16.2989      2.00000
      4     -16.2619      2.00000
      5     -10.9147      2.00000
      6     -10.7870      2.00000
      7      -7.6949      2.00000
      8      -7.5543      2.00000
      9      -5.4971      2.00000
     10      -5.2224      2.00000
     11      -4.6574      2.00000
     12      -4.4802      2.00000
     13      -3.2034      2.00000
     14      -3.1708      2.00000
     15      -3.0815      2.00000
     16      -2.9382      2.00000
     17       0.7289      2.00000
     18       1.0997      2.00000
     19       1.1731      2.00000
     20       1.7959      2.00000
     21      11.0109      0.00000
     22      11.0912      0.00000
     23      11.7976      0.00000
     24      12.1210      0.00000
     25      13.0621      0.00000
     26      13.5239      0.00000
     27      14.0982      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.1094      2.00000
      2     -17.3905      2.00000
      3     -16.6720      2.00000
      4     -14.8532      2.00000
      5     -11.5716      2.00000
      6      -9.8372      2.00000
      7      -9.1865      2.00000
      8      -7.1554      2.00000
      9      -6.3755      2.00000
     10      -5.8669      2.00000
     11      -5.5092      2.00000
     12      -4.0580      2.00000
     13      -3.8457      2.00000
     14      -3.3461      2.00000
     15      -2.9051      2.00000
     16      -1.9971      2.00000
     17       1.2336      2.00000
     18       1.5559      2.00000
     19       1.9633      2.00000
     20       1.9802      2.00000
     21       9.8705      0.00000
     22      11.6874      0.00000
     23      11.8366      0.00000
     24      12.8227      0.00000
     25      12.8627      0.00000
     26      13.4120      0.00000
     27      13.7826      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.8761      2.00000
      2     -16.3015      2.00000
      3     -15.4894      2.00000
      4     -15.2966      2.00000
      5     -11.7833      2.00000
      6      -9.9326      2.00000
      7      -9.5828      2.00000
      8      -7.8603      2.00000
      9      -6.5039      2.00000
     10      -6.2248      2.00000
     11      -5.3354      2.00000
     12      -5.1652      2.00000
     13      -3.7134      2.00000
     14      -3.5281      2.00000
     15      -2.4287      2.00000
     16      -1.5486      2.00000
     17       0.7066      2.00000
     18       2.1114      2.00000
     19       2.2820      2.00000
     20       3.2446      2.00000
     21      10.1000      0.00000
     22      10.3863      0.00000
     23      10.7592      0.00000
     24      11.2307      0.00000
     25      11.8450      0.00000
     26      12.7102      0.00000
     27      15.2168      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.4284      2.00000
      2     -17.0296      2.00000
      3     -15.9593      2.00000
      4     -15.2897      2.00000
      5     -11.1477      2.00000
      6     -10.7032      2.00000
      7      -9.5772      2.00000
      8      -7.4595      2.00000
      9      -6.2410      2.00000
     10      -4.9749      2.00000
     11      -4.8424      2.00000
     12      -4.3522      2.00000
     13      -4.0326      2.00000
     14      -3.9136      2.00000
     15      -3.0653      2.00000
     16      -1.9135      2.00000
     17       0.9812      2.00000
     18       1.5639      2.00000
     19       1.6759      2.00000
     20       2.9447      2.00000
     21      10.2377      0.00000
     22      11.0277      0.00000
     23      11.9890      0.00000
     24      12.3342      0.00000
     25      12.7593      0.00000
     26      12.8428      0.00000
     27      14.0604      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.1050      2.00000
      2     -19.1048      2.00000
      3     -15.2845      2.00000
      4     -15.2843      2.00000
      5     -11.8718      2.00000
      6     -11.8717      2.00000
      7      -6.7845      2.00000
      8      -6.7842      2.00000
      9      -6.0330      2.00000
     10      -6.0327      2.00000
     11      -4.8502      2.00000
     12      -4.8500      2.00000
     13      -3.1712      2.00000
     14      -3.1710      2.00000
     15      -2.9538      2.00000
     16      -2.9536      2.00000
     17       1.0342      2.00000
     18       1.0345      2.00000
     19       1.9796      2.00000
     20       1.9797      2.00000
     21      11.2691      0.00000
     22      11.2692      0.00000
     23      11.7360      0.00000
     24      11.7362      0.00000
     25      13.4566      0.00000
     26      13.4566      0.00000
     27      13.8757      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.5175      2.00000
      2     -17.8539      2.00000
      3     -15.0042      2.00000
      4     -14.3203      2.00000
      5     -11.6518      2.00000
      6     -11.3263      2.00000
      7      -7.9064      2.00000
      8      -7.6369      2.00000
      9      -7.5025      2.00000
     10      -6.7525      2.00000
     11      -5.0286      2.00000
     12      -4.1151      2.00000
     13      -3.8994      2.00000
     14      -3.1934      2.00000
     15      -2.9984      2.00000
     16      -1.3863      2.00000
     17       0.6120      2.00000
     18       1.8519      2.00000
     19       2.0405      2.00000
     20       2.9987      2.00000
     21      10.0159      0.00000
     22      10.7755      0.00000
     23      11.3041      0.00000
     24      11.7084      0.00000
     25      12.2711      0.00000
     26      13.0677      0.00000
     27      14.1902      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.0835      2.00000
      2     -17.4229      2.00000
      3     -16.6909      2.00000
      4     -14.8560      2.00000
      5     -11.6484      2.00000
      6      -9.7778      2.00000
      7      -9.1445      2.00000
      8      -7.0185      2.00000
      9      -6.5289      2.00000
     10      -5.7920      2.00000
     11      -5.5707      2.00000
     12      -3.9704      2.00000
     13      -3.8262      2.00000
     14      -3.1733      2.00000
     15      -2.9148      2.00000
     16      -1.9459      2.00000
     17       0.8578      2.00000
     18       1.4753      2.00000
     19       1.6080      2.00000
     20       2.3974      2.00000
     21      10.1138      0.00000
     22      11.2864      0.00000
     23      11.9234      0.00000
     24      12.5482      0.00000
     25      12.7501      0.00000
     26      13.3394      0.00000
     27      13.7854      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.7702      2.00000
      2     -18.7368      2.00000
      3     -16.3000      2.00000
      4     -16.2629      2.00000
      5     -10.9189      2.00000
      6     -10.7915      2.00000
      7      -7.6872      2.00000
      8      -7.5457      2.00000
      9      -5.5052      2.00000
     10      -5.2358      2.00000
     11      -4.6501      2.00000
     12      -4.4778      2.00000
     13      -3.2028      2.00000
     14      -3.1691      2.00000
     15      -3.0750      2.00000
     16      -2.9302      2.00000
     17       0.7379      2.00000
     18       1.1031      2.00000
     19       1.1653      2.00000
     20       1.7826      2.00000
     21      11.0003      0.00000
     22      11.0962      0.00000
     23      11.8020      0.00000
     24      12.1273      0.00000
     25      13.0445      0.00000
     26      13.5275      0.00000
     27      14.1012      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.0576      2.00000
      2     -17.4548      2.00000
      3     -16.7109      2.00000
      4     -14.8586      2.00000
      5     -11.7179      2.00000
      6      -9.7223      2.00000
      7      -9.0912      2.00000
      8      -6.7800      2.00000
      9      -6.7354      2.00000
     10      -5.7646      2.00000
     11      -5.6528      2.00000
     12      -3.8518      2.00000
     13      -3.8159      2.00000
     14      -3.0001      2.00000
     15      -2.9562      2.00000
     16      -1.8937      2.00000
     17       0.5284      2.00000
     18       1.1852      2.00000
     19       1.6489      2.00000
     20       2.6596      2.00000
     21      10.2374      0.00000
     22      11.3324      0.00000
     23      11.5140      0.00000
     24      12.0521      0.00000
     25      12.9420      0.00000
     26      13.1026      0.00000
     27      13.8488      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.4905      2.00000
      2     -19.4480      2.00000
      3     -14.3126      2.00000
      4     -14.2914      2.00000
      5     -11.6298      2.00000
      6     -11.6099      2.00000
      7      -8.3761      2.00000
      8      -8.2114      2.00000
      9      -6.2332      2.00000
     10      -6.0400      2.00000
     11      -5.0231      2.00000
     12      -4.9640      2.00000
     13      -3.8462      2.00000
     14      -3.2514      2.00000
     15      -2.0404      2.00000
     16      -1.8306      2.00000
     17       0.9804      2.00000
     18       1.2653      2.00000
     19       1.9681      2.00000
     20       2.2916      2.00000
     21      10.1679      0.00000
     22      11.2885      0.00000
     23      12.0073      0.00000
     24      12.1776      0.00000
     25      12.6452      0.00000
     26      12.9308      0.00000
     27      14.2084      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.0525      2.00000
      2     -19.0049      2.00000
      3     -15.8145      2.00000
      4     -15.7827      2.00000
      5     -10.7522      2.00000
      6     -10.5839      2.00000
      7      -7.4853      2.00000
      8      -7.3772      2.00000
      9      -6.7919      2.00000
     10      -6.7115      2.00000
     11      -4.6574      2.00000
     12      -4.4502      2.00000
     13      -3.6334      2.00000
     14      -3.0992      2.00000
     15      -2.1259      2.00000
     16      -2.0726      2.00000
     17       0.7163      2.00000
     18       0.9225      2.00000
     19       1.3541      2.00000
     20       1.9604      2.00000
     21      10.5217      0.00000
     22      11.1037      0.00000
     23      11.5609      0.00000
     24      12.4097      0.00000
     25      13.0004      0.00000
     26      13.4041      0.00000
     27      13.9882      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.7682      2.00000
      2     -17.7674      2.00000
      3     -17.7201      2.00000
      4     -17.7200      2.00000
      5      -9.3314      2.00000
      6      -9.3236      2.00000
      7      -9.0747      2.00000
      8      -9.0679      2.00000
      9      -4.4102      2.00000
     10      -4.4050      2.00000
     11      -4.2740      2.00000
     12      -4.2710      2.00000
     13      -3.3003      2.00000
     14      -3.2866      2.00000
     15      -3.2401      2.00000
     16      -3.2271      2.00000
     17       0.4112      2.00000
     18       0.4188      2.00000
     19       1.1744      2.00000
     20       1.1799      2.00000
     21      11.5437      0.00000
     22      11.5535      0.00000
     23      12.0331      0.00000
     24      12.0381      0.00000
     25      13.0589      0.00000
     26      13.0856      0.00000
     27      13.5413      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.608  12.764  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.764  16.955  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.953  -0.001   0.001   7.762   0.003  -0.002
  0.006   0.007  -0.001  -3.950  -0.000   0.003   7.755   0.001
 -0.002  -0.003   0.001  -0.000  -3.954  -0.002   0.001   7.763
  0.008   0.010   7.762   0.003  -0.002 -17.343  -0.007   0.003
 -0.017  -0.022   0.003   7.755   0.001  -0.007 -17.329  -0.004
  0.006   0.008  -0.002   0.001   7.763   0.003  -0.004 -17.346
 total augmentation occupancy for first ion, spin component:           1
  7.305  -3.228  -0.093   0.084  -0.006  -0.025   0.032  -0.007
 -3.228   1.522   0.096  -0.135   0.035   0.017  -0.024   0.006
 -0.093   0.096   1.528  -0.078   0.011   0.139   0.004  -0.003
  0.084  -0.135  -0.078   1.624  -0.055   0.004   0.130   0.002
 -0.006   0.035   0.011  -0.055   1.492  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0035: real time    0.0035
    FORHF :  cpu time  149.5497: real time  150.2615
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.1161: real time    0.1166
    FORCOR:  cpu time    0.0983: real time    0.0986
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.94583

 E6    (eV) :    -1.0286
 E8    (eV) :    -0.9172
 % E8        : 47.14
    FORVDW:  cpu time    0.1436: real time    0.1443

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    90.14867    90.14867    90.14867
  Ewald     199.40205    26.06566 -1293.27495    -0.00341     0.03993    -0.61345
  Hartree   602.99244   504.01466  -369.02023     0.00135     0.02798    -0.37281
  E(xc)    -131.23764  -131.43320  -132.22954    -0.00006     0.00005     0.00013
  Local   -1326.16879 -1063.28347  1088.14210     0.00050    -0.06662     0.95368
  n-local   -71.38445   -74.54737   -82.95188     0.00002     0.00028    -0.00496
  augment     2.49784     2.90423     4.28227     0.00003    -0.00009     0.00062
  Kinetic   672.64378   685.30699   734.07024     0.00214    -0.00255     0.03317
  Fock      -37.04410   -37.22162   -37.46122     0.00003    -0.00001     0.00032
  vdW        -1.95510    -1.98772    -1.85128     0.00000    -0.00002    -0.00037
  -------------------------------------------------------------------------------------
  Total      -0.10530    -0.03316    -0.14582     0.00062    -0.00104    -0.00367
  in kB      -2.13500    -0.67230    -2.95658     0.01250    -0.02117    -0.07435
  external pressure =       -1.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       79.02
      direct lattice vectors                 reciprocal lattice vectors
     3.986405133  0.000090300 -0.001457719     0.250891450  0.000001540  0.106305212
    -0.000078191  4.284701613  0.000122475     0.000034226  0.233385393  0.108055515
    -1.960473772 -2.141954450  4.626954759     0.000079042 -0.000006177  0.216155502

  length of vectors
     3.986405401  4.284701616  5.462612618     0.272483610  0.257186191  0.216155517


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.652E+01 -.346E+02 0.118E+03   0.831E+01 0.371E+02 -.123E+03   -.171E+01 -.239E+01 0.485E+01
   -.666E+01 0.346E+02 -.118E+03   0.845E+01 -.371E+02 0.123E+03   -.172E+01 0.239E+01 -.485E+01
   -.666E+01 -.346E+02 -.118E+03   0.845E+01 0.371E+02 0.123E+03   -.172E+01 -.239E+01 -.485E+01
   -.652E+01 0.346E+02 0.118E+03   0.831E+01 -.371E+02 -.123E+03   -.171E+01 0.239E+01 0.485E+01
   -.983E+01 -.237E+02 0.621E+02   0.115E+02 0.261E+02 -.677E+02   -.155E+01 -.233E+01 0.538E+01
   -.995E+01 0.237E+02 -.621E+02   0.116E+02 -.261E+02 0.677E+02   -.156E+01 0.233E+01 -.537E+01
   -.994E+01 -.237E+02 -.621E+02   0.116E+02 0.261E+02 0.677E+02   -.156E+01 -.233E+01 -.537E+01
   -.984E+01 0.237E+02 0.621E+02   0.115E+02 -.261E+02 -.677E+02   -.155E+01 0.233E+01 0.538E+01
   0.123E+02 -.395E+02 0.130E+03   -.199E+02 0.506E+02 -.147E+03   0.707E+01 -.103E+02 0.163E+02
   0.122E+02 0.395E+02 -.130E+03   -.199E+02 -.506E+02 0.147E+03   0.706E+01 0.103E+02 -.163E+02
   0.122E+02 -.395E+02 -.130E+03   -.199E+02 0.506E+02 0.147E+03   0.706E+01 -.103E+02 -.163E+02
   0.123E+02 0.395E+02 0.130E+03   -.199E+02 -.506E+02 -.147E+03   0.707E+01 0.103E+02 0.163E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.116E-02 -.120E-01   0.355E-14 0.000E+00 0.853E-13   0.152E+02 0.625E-03 0.114E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34196      1.71268      4.15216         0.002113      0.035976     -0.026119
      0.30971      0.32785      0.72229         0.002122     -0.034652      0.024510
      2.30284      1.71224      0.72165         0.002864      0.035258      0.024229
     -1.65123      0.32827      4.15290         0.002511     -0.035942     -0.026352
      0.62821      2.12908      3.18712         0.003532     -0.024863     -0.016630
      0.59711     -0.08844      1.68716         0.007346      0.025036      0.016465
      2.59004      2.12853      1.68657         0.008522     -0.025269      0.016340
      2.62156     -0.08809      3.18649         0.002884      0.025049     -0.017949
     -1.12084      1.66947      4.23882        -0.008278     -0.022929     -0.020540
      2.83329      0.37112      0.63511        -0.008362      0.022330      0.024129
      0.84001      1.66903      0.63593        -0.007316     -0.023148      0.023541
      0.87238      0.37151      4.23812        -0.007937      0.023155     -0.021625
 -----------------------------------------------------------------------------------
    total drift:                               -0.002391     -0.000535      0.000048


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09099466 eV

  energy  without entropy=      -97.09099466  energy(sigma->0) =      -97.09099466
  enthalpy is  TOTEN    =       -97.09094534 eV   P V=        0.00004932

 d Force = 0.8121055E-03[ 0.504E-03, 0.112E-02]  d Energy = 0.1239266E-02-0.427E-03
 d Force = 0.1707660E+01[ 0.170E+01, 0.171E+01]  d Ewald  = 0.4941709E+01-0.323E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1027: real time    0.1029


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0111
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0173: real time    0.0173
    ORTHCH:  cpu time    0.0142: real time    0.0143
    CHARGE:  cpu time    0.0694: real time    0.0696
 writing wavefunctions
     LOOP+:  cpu time 1528.5300: real time 1536.6240


--------------------------------------- Iteration     17(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.0980
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   97.9104: real time   98.4635
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0693: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   98.0837: real time   98.6377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7879716E-01  (-0.7754645E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4440364 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.60016963
  Ewald energy   TEWEN  =     -1077.65752575
  -Hartree energ DENC   =      -736.33625999
  -exchange      EXHF   =        92.61843930
  -V(xc)+E(xc)   XCENC  =       120.97303678
  PAW double counting   =      3682.92234993    -3692.66148087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.57295343
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.06636479 eV

  energy without entropy =      -95.06636479  energy(sigma->0) =      -95.06636479
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.1469: real time   98.6577
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0692: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   98.3176: real time   98.8288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4919136E-01  (-0.2219058E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4428016 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.60016963
  Ewald energy   TEWEN  =     -1077.65752575
  -Hartree energ DENC   =      -731.23160452
  -exchange      EXHF   =        92.48976589
  -V(xc)+E(xc)   XCENC  =       120.80746189
  PAW double counting   =      3693.70091162    -3703.40772299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.46487155
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.11555615 eV

  energy without entropy =      -95.11555615  energy(sigma->0) =      -95.11555615
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.2409: real time   98.6332
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.4117: real time   98.8044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1288941E-01  (-0.8551989E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4445872 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.60016963
  Ewald energy   TEWEN  =     -1077.65752575
  -Hartree energ DENC   =      -729.30125290
  -exchange      EXHF   =        92.45036038
  -V(xc)+E(xc)   XCENC  =       120.75607981
  PAW double counting   =      3697.45249545    -3707.14913908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.32749271
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12844556 eV

  energy without entropy =      -95.12844556  energy(sigma->0) =      -95.12844556
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.0963
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   97.8254: real time   98.4904
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0712: real time    0.0714
    --------------------------------------------
      LOOP:  cpu time   97.9983: real time   98.6638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5235153E-02  (-0.2387626E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4456371 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.60016963
  Ewald energy   TEWEN  =     -1077.65752575
  -Hartree energ DENC   =      -729.95184736
  -exchange      EXHF   =        92.47481006
  -V(xc)+E(xc)   XCENC  =       120.78746759
  PAW double counting   =      3697.11291439    -3706.81522774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.73230115
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13368071 eV

  energy without entropy =      -95.13368071  energy(sigma->0) =      -95.13368071
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0991
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   98.0249: real time   98.3825
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0688: real time    0.0690
    --------------------------------------------
      LOOP:  cpu time   98.1920: real time   98.5532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1152865E-02  (-0.8041742E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4452806 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.60016963
  Ewald energy   TEWEN  =     -1077.65752575
  -Hartree energ DENC   =      -730.67036217
  -exchange      EXHF   =        92.49378921
  -V(xc)+E(xc)   XCENC  =       120.81298082
  PAW double counting   =      3697.45260230    -3707.15899704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.05535020
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13483358 eV

  energy without entropy =      -95.13483358  energy(sigma->0) =      -95.13483358
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   97.8909: real time   98.4458
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0693: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.0616: real time   98.6169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5214601E-03  (-0.5986788E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4446016 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.60016963
  Ewald energy   TEWEN  =     -1077.65752575
  -Hartree energ DENC   =      -730.69905674
  -exchange      EXHF   =        92.49082341
  -V(xc)+E(xc)   XCENC  =       120.81063340
  PAW double counting   =      3698.86073901    -3708.56575053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.02324708
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13535504 eV

  energy without entropy =      -95.13535504  energy(sigma->0) =      -95.13535504
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.0969
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   97.9047: real time   98.2951
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0692: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   98.0753: real time   98.4661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3895742E-03  (-0.2282735E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4445377 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.60016963
  Ewald energy   TEWEN  =     -1077.65752575
  -Hartree energ DENC   =      -730.40993617
  -exchange      EXHF   =        92.48053600
  -V(xc)+E(xc)   XCENC  =       120.79829967
  PAW double counting   =      3699.40135613    -3709.10369202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.29281172
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13574461 eV

  energy without entropy =      -95.13574461  energy(sigma->0) =      -95.13574461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   97.8042: real time   98.2376
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0690: real time    0.0692
    --------------------------------------------
      LOOP:  cpu time   97.9746: real time   98.4085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1507786E-03  (-0.9899724E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4448280 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.60016963
  Ewald energy   TEWEN  =     -1077.65752575
  -Hartree energ DENC   =      -730.28723004
  -exchange      EXHF   =        92.47697104
  -V(xc)+E(xc)   XCENC  =       120.79402988
  PAW double counting   =      3698.49994099    -3708.20205204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.40805873
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13589539 eV

  energy without entropy =      -95.13589539  energy(sigma->0) =      -95.13589539
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.0968
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   97.9205: real time   98.3508
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0692: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   98.0910: real time   98.5217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6865587E-04  (-0.3791209E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4450306 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.60016963
  Ewald energy   TEWEN  =     -1077.65752575
  -Hartree energ DENC   =      -730.32334116
  -exchange      EXHF   =        92.47836852
  -V(xc)+E(xc)   XCENC  =       120.79591902
  PAW double counting   =      3697.43440497    -3707.13764512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.37417378
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13596405 eV

  energy without entropy =      -95.13596405  energy(sigma->0) =      -95.13596405
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0050
    TRIAL :  cpu time   98.1041: real time   98.3739
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0699: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.2754: real time   98.5457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2551461E-04  (-0.1506032E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4450533 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.60016963
  Ewald energy   TEWEN  =     -1077.65752575
  -Hartree energ DENC   =      -730.36550231
  -exchange      EXHF   =        92.47967987
  -V(xc)+E(xc)   XCENC  =       120.79765708
  PAW double counting   =      3696.97046011    -3706.67444351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.33434431
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13598956 eV

  energy without entropy =      -95.13598956  energy(sigma->0) =      -95.13598956
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   97.6491: real time   98.2380
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   97.8191: real time   98.4084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1086231E-04  (-0.7649419E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4449928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.60016963
  Ewald energy   TEWEN  =     -1077.65752575
  -Hartree energ DENC   =      -730.36516214
  -exchange      EXHF   =        92.47956562
  -V(xc)+E(xc)   XCENC  =       120.79755001
  PAW double counting   =      3697.02455843    -3706.72857232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.33444352
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13600042 eV

  energy without entropy =      -95.13600042  energy(sigma->0) =      -95.13600042
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0049
    TRIAL :  cpu time   98.1045: real time   98.3565
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0689: real time    0.0691
    --------------------------------------------
      LOOP:  cpu time   98.2748: real time   98.5274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5529042E-05  (-0.3303858E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4449615 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.60016963
  Ewald energy   TEWEN  =     -1077.65752575
  -Hartree energ DENC   =      -730.34469867
  -exchange      EXHF   =        92.47888528
  -V(xc)+E(xc)   XCENC  =       120.79668637
  PAW double counting   =      3697.22091345    -3706.92465483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.35364107
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13600595 eV

  energy without entropy =      -95.13600595  energy(sigma->0) =      -95.13600595
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0967
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   98.0775: real time   98.5158
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0692: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   98.2483: real time   98.6870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2417355E-05  (-0.1490520E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4449702 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.60016963
  Ewald energy   TEWEN  =     -1077.65752575
  -Hartree energ DENC   =      -730.33430377
  -exchange      EXHF   =        92.47857273
  -V(xc)+E(xc)   XCENC  =       120.79628531
  PAW double counting   =      3697.30613588    -3707.00973803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.36346399
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13600837 eV

  energy without entropy =      -95.13600837  energy(sigma->0) =      -95.13600837
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  14)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   97.8654: real time   98.2858
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0690: real time    0.0691
    --------------------------------------------
      LOOP:  cpu time   98.0358: real time   98.4566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1143464E-05  (-0.7073359E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4449848 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.60016963
  Ewald energy   TEWEN  =     -1077.65752575
  -Hartree energ DENC   =      -730.33614234
  -exchange      EXHF   =        92.47863997
  -V(xc)+E(xc)   XCENC  =       120.79637507
  PAW double counting   =      3697.29869233    -3707.00231895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.36175910
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13600951 eV

  energy without entropy =      -95.13600951  energy(sigma->0) =      -95.13600951
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  15)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0053: real time    0.0054
    TRIAL :  cpu time   98.3707: real time   98.6483
    CORREC:  cpu time    0.0003: real time    0.0002
    EDDIAG:  cpu time   97.6056: real time   98.1873
    CHARGE:  cpu time    0.0693: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time  196.1476: real time  197.0072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5477091E-06  (-0.3436475E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4449897 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.60016963
  Ewald energy   TEWEN  =     -1077.65752575
  -Hartree energ DENC   =      -730.33978031
  -exchange      EXHF   =        92.47877179
  -V(xc)+E(xc)   XCENC  =       120.79652154
  PAW double counting   =      3697.27913050    -3706.98280687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.35832868
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13601006 eV

  energy without entropy =      -95.13601006  energy(sigma->0) =      -95.13601006
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8352


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.9507       2 -48.9516       3 -48.9512       4 -48.9509       5 -30.2700
       6 -30.2710       7 -30.2708       8 -30.2713       9 -60.7881      10 -60.7874
      11 -60.7878      12 -60.7876
 
 
 
 E-fermi :   3.4622     XC(G=0):  -8.4297     alpha+bet :-10.9236


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8974      2.00000
      2     -16.1078      2.00000
      3     -15.4320      2.00000
      4     -15.2222      2.00000
      5     -11.7557      2.00000
      6      -9.9715      2.00000
      7      -9.2848      2.00000
      8      -7.6102      2.00000
      9      -7.1905      2.00000
     10      -6.2570      2.00000
     11      -5.5483      2.00000
     12      -4.9216      2.00000
     13      -4.3029      2.00000
     14      -3.5462      2.00000
     15      -2.2092      2.00000
     16      -1.4137      2.00000
     17       1.2745      2.00000
     18       2.1293      2.00000
     19       2.9625      2.00000
     20       3.1079      2.00000
     21      10.3053      0.00000
     22      11.0214      0.00000
     23      11.2040      0.00000
     24      12.3474      0.00000
     25      12.8834      0.00000
     26      12.8953      0.00000
     27      14.1796      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.4329      2.00000
      2     -16.9656      2.00000
      3     -15.8166      2.00000
      4     -15.2479      2.00000
      5     -11.1715      2.00000
      6     -10.6200      2.00000
      7      -9.5687      2.00000
      8      -7.1170      2.00000
      9      -6.6049      2.00000
     10      -5.0480      2.00000
     11      -4.8907      2.00000
     12      -4.3954      2.00000
     13      -4.1570      2.00000
     14      -3.7365      2.00000
     15      -2.9561      2.00000
     16      -2.1265      2.00000
     17       1.5715      2.00000
     18       1.5899      2.00000
     19       2.2437      2.00000
     20       2.6596      2.00000
     21      10.5286      0.00000
     22      11.8550      0.00000
     23      12.2008      0.00000
     24      12.2837      0.00000
     25      13.1419      0.00000
     26      13.1873      0.00000
     27      13.6843      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.0723      2.00000
      2     -19.0718      2.00000
      3     -15.2378      2.00000
      4     -15.2365      2.00000
      5     -11.8364      2.00000
      6     -11.8346      2.00000
      7      -6.7545      2.00000
      8      -6.7525      2.00000
      9      -5.9806      2.00000
     10      -5.9797      2.00000
     11      -4.8069      2.00000
     12      -4.8068      2.00000
     13      -3.1398      2.00000
     14      -3.1382      2.00000
     15      -2.9206      2.00000
     16      -2.9200      2.00000
     17       1.0833      2.00000
     18       1.0868      2.00000
     19       2.0492      2.00000
     20       2.0502      2.00000
     21      11.3651      0.00000
     22      11.3661      0.00000
     23      11.7845      0.00000
     24      11.7855      0.00000
     25      13.5111      0.00000
     26      13.5114      0.00000
     27      13.9583      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.5228      2.00000
      2     -17.7668      2.00000
      3     -14.9407      2.00000
      4     -14.2192      2.00000
      5     -11.6451      2.00000
      6     -11.2146      2.00000
      7      -7.8708      2.00000
      8      -7.6977      2.00000
      9      -7.5941      2.00000
     10      -6.5370      2.00000
     11      -5.5078      2.00000
     12      -4.0152      2.00000
     13      -3.8989      2.00000
     14      -3.0445      2.00000
     15      -2.9599      2.00000
     16      -1.4033      2.00000
     17       0.9657      2.00000
     18       2.0024      2.00000
     19       2.4910      2.00000
     20       2.7353      2.00000
     21       9.7154      0.00000
     22      11.1298      0.00000
     23      11.9574      0.00000
     24      12.2833      0.00000
     25      12.5911      0.00000
     26      13.1676      0.00000
     27      13.5788      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0506      2.00000
      2     -17.3838      2.00000
      3     -16.6560      2.00000
      4     -14.8124      2.00000
      5     -11.6045      2.00000
      6      -9.7404      2.00000
      7      -9.0941      2.00000
      8      -6.9881      2.00000
      9      -6.4896      2.00000
     10      -5.7505      2.00000
     11      -5.5290      2.00000
     12      -3.9338      2.00000
     13      -3.7751      2.00000
     14      -3.1342      2.00000
     15      -2.8804      2.00000
     16      -1.9125      2.00000
     17       0.9192      2.00000
     18       1.5234      2.00000
     19       1.6543      2.00000
     20       2.4734      2.00000
     21      10.1663      0.00000
     22      11.3544      0.00000
     23      11.9940      0.00000
     24      12.6078      0.00000
     25      12.8202      0.00000
     26      13.3776      0.00000
     27      13.8403      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.7375      2.00000
      2     -18.7025      2.00000
      3     -16.2602      2.00000
      4     -16.2215      2.00000
      5     -10.8757      2.00000
      6     -10.7427      2.00000
      7      -7.6491      2.00000
      8      -7.5002      2.00000
      9      -5.4671      2.00000
     10      -5.1828      2.00000
     11      -4.6177      2.00000
     12      -4.4349      2.00000
     13      -3.1706      2.00000
     14      -3.1415      2.00000
     15      -3.0459      2.00000
     16      -2.8931      2.00000
     17       0.7826      2.00000
     18       1.1587      2.00000
     19       1.2265      2.00000
     20       1.8637      2.00000
     21      11.0661      0.00000
     22      11.1480      0.00000
     23      11.8502      0.00000
     24      12.1826      0.00000
     25      13.1261      0.00000
     26      13.5880      0.00000
     27      14.1657      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0771      2.00000
      2     -17.3507      2.00000
      3     -16.6345      2.00000
      4     -14.8111      2.00000
      5     -11.5284      2.00000
      6      -9.8002      2.00000
      7      -9.1451      2.00000
      8      -7.1223      2.00000
      9      -6.3369      2.00000
     10      -5.8104      2.00000
     11      -5.4684      2.00000
     12      -4.0192      2.00000
     13      -3.8089      2.00000
     14      -3.3026      2.00000
     15      -2.8739      2.00000
     16      -1.9612      2.00000
     17       1.3017      2.00000
     18       1.6192      2.00000
     19       1.9957      2.00000
     20       2.0600      2.00000
     21       9.9136      0.00000
     22      11.7397      0.00000
     23      11.9050      0.00000
     24      12.8788      0.00000
     25      12.9105      0.00000
     26      13.4890      0.00000
     27      13.8408      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.4572      2.00000
      2     -19.4125      2.00000
      3     -14.2693      2.00000
      4     -14.2478      2.00000
      5     -11.5937      2.00000
      6     -11.5716      2.00000
      7      -8.3440      2.00000
      8      -8.1719      2.00000
      9      -6.1820      2.00000
     10      -5.9775      2.00000
     11      -4.9821      2.00000
     12      -4.9229      2.00000
     13      -3.8223      2.00000
     14      -3.2062      2.00000
     15      -2.0069      2.00000
     16      -1.7894      2.00000
     17       1.0281      2.00000
     18       1.3233      2.00000
     19       2.0195      2.00000
     20       2.3580      2.00000
     21      10.2258      0.00000
     22      11.3546      0.00000
     23      12.0676      0.00000
     24      12.2144      0.00000
     25      12.7157      0.00000
     26      12.9853      0.00000
     27      14.2823      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.0191      2.00000
      2     -18.9689      2.00000
      3     -15.7770      2.00000
      4     -15.7437      2.00000
      5     -10.7105      2.00000
      6     -10.5345      2.00000
      7      -7.4389      2.00000
      8      -7.3261      2.00000
      9      -6.7546      2.00000
     10      -6.6723      2.00000
     11      -4.6231      2.00000
     12      -4.4084      2.00000
     13      -3.6032      2.00000
     14      -3.0506      2.00000
     15      -2.0968      2.00000
     16      -2.0402      2.00000
     17       0.7670      2.00000
     18       0.9838      2.00000
     19       1.4005      2.00000
     20       2.0318      2.00000
     21      10.5768      0.00000
     22      11.1694      0.00000
     23      11.6241      0.00000
     24      12.4740      0.00000
     25      13.0524      0.00000
     26      13.4607      0.00000
     27      14.0440      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.7338      2.00000
      2     -17.7329      2.00000
      3     -17.6834      2.00000
      4     -17.6829      2.00000
      5      -9.2876      2.00000
      6      -9.2795      2.00000
      7      -9.0185      2.00000
      8      -9.0117      2.00000
      9      -4.3756      2.00000
     10      -4.3705      2.00000
     11      -4.2338      2.00000
     12      -4.2307      2.00000
     13      -3.2700      2.00000
     14      -3.2567      2.00000
     15      -3.2094      2.00000
     16      -3.1960      2.00000
     17       0.4537      2.00000
     18       0.4616      2.00000
     19       1.2504      2.00000
     20       1.2557      2.00000
     21      11.5943      0.00000
     22      11.6038      0.00000
     23      12.0957      0.00000
     24      12.1003      0.00000
     25      13.1317      0.00000
     26      13.1596      0.00000
     27      13.5981      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.8699      2.00000
      2     -16.1783      2.00000
      3     -15.4494      2.00000
      4     -15.2397      2.00000
      5     -11.7556      2.00000
      6      -9.9188      2.00000
      7      -9.4350      2.00000
      8      -7.7688      2.00000
      9      -6.7739      2.00000
     10      -6.2237      2.00000
     11      -5.3364      2.00000
     12      -5.1512      2.00000
     13      -3.9236      2.00000
     14      -3.5157      2.00000
     15      -2.2776      2.00000
     16      -1.4584      2.00000
     17       0.9880      2.00000
     18       2.0886      2.00000
     19       2.5723      2.00000
     20       3.3520      2.00000
     21      10.3273      0.00000
     22      10.7248      0.00000
     23      11.1033      0.00000
     24      11.3318      0.00000
     25      12.4110      0.00000
     26      12.8455      0.00000
     27      14.9533      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3946      2.00000
      2     -16.9953      2.00000
      3     -15.9056      2.00000
      4     -15.2616      2.00000
      5     -11.0892      2.00000
      6     -10.6794      2.00000
      7      -9.5430      2.00000
      8      -7.4308      2.00000
      9      -6.1905      2.00000
     10      -4.9256      2.00000
     11      -4.8027      2.00000
     12      -4.3053      2.00000
     13      -3.9762      2.00000
     14      -3.8891      2.00000
     15      -3.0217      2.00000
     16      -1.8675      2.00000
     17       1.0247      2.00000
     18       1.6081      2.00000
     19       1.7353      2.00000
     20       3.0113      2.00000
     21      10.3371      0.00000
     22      11.0896      0.00000
     23      12.0276      0.00000
     24      12.3784      0.00000
     25      12.8312      0.00000
     26      12.8893      0.00000
     27      14.1369      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0961      2.00000
      2     -19.0463      2.00000
      3     -15.2683      2.00000
      4     -15.2092      2.00000
      5     -11.8750      2.00000
      6     -11.7979      2.00000
      7      -6.7550      2.00000
      8      -6.7155      2.00000
      9      -6.2415      2.00000
     10      -5.6708      2.00000
     11      -5.0439      2.00000
     12      -4.6443      2.00000
     13      -3.1419      2.00000
     14      -3.1310      2.00000
     15      -2.9723      2.00000
     16      -2.8715      2.00000
     17       0.8059      2.00000
     18       1.5186      2.00000
     19       1.5748      2.00000
     20       2.4223      2.00000
     21      10.7907      0.00000
     22      11.6886      0.00000
     23      11.7201      0.00000
     24      11.9428      0.00000
     25      13.4178      0.00000
     26      13.5826      0.00000
     27      13.7655      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4325      2.00000
      2     -16.9646      2.00000
      3     -15.8178      2.00000
      4     -15.2484      2.00000
      5     -11.1750      2.00000
      6     -10.6226      2.00000
      7      -9.5683      2.00000
      8      -7.1242      2.00000
      9      -6.5942      2.00000
     10      -5.0354      2.00000
     11      -4.8977      2.00000
     12      -4.3883      2.00000
     13      -4.1622      2.00000
     14      -3.7374      2.00000
     15      -2.9540      2.00000
     16      -2.1242      2.00000
     17       1.5667      2.00000
     18       1.5931      2.00000
     19       2.2603      2.00000
     20       2.6446      2.00000
     21      10.5282      0.00000
     22      11.8369      0.00000
     23      12.1793      0.00000
     24      12.2858      0.00000
     25      13.1398      0.00000
     26      13.1776      0.00000
     27      13.6629      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4832      2.00000
      2     -17.8170      2.00000
      3     -14.9637      2.00000
      4     -14.2783      2.00000
      5     -11.6216      2.00000
      6     -11.2868      2.00000
      7      -7.8626      2.00000
      8      -7.6085      2.00000
      9      -7.4488      2.00000
     10      -6.7175      2.00000
     11      -4.9595      2.00000
     12      -4.0881      2.00000
     13      -3.8500      2.00000
     14      -3.1534      2.00000
     15      -2.9514      2.00000
     16      -1.3454      2.00000
     17       0.6595      2.00000
     18       1.9045      2.00000
     19       2.0993      2.00000
     20       3.0525      2.00000
     21      10.0970      0.00000
     22      10.8343      0.00000
     23      11.3489      0.00000
     24      11.7568      0.00000
     25      12.3147      0.00000
     26      13.1257      0.00000
     27      14.2716      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0227      2.00000
      2     -17.4180      2.00000
      3     -16.6755      2.00000
      4     -14.8168      2.00000
      5     -11.6811      2.00000
      6      -9.6810      2.00000
      7      -9.0448      2.00000
      8      -6.7311      2.00000
      9      -6.7087      2.00000
     10      -5.7063      2.00000
     11      -5.6212      2.00000
     12      -3.8009      2.00000
     13      -3.7758      2.00000
     14      -2.9720      2.00000
     15      -2.9028      2.00000
     16      -1.8527      2.00000
     17       0.5694      2.00000
     18       1.2336      2.00000
     19       1.7115      2.00000
     20       2.7194      2.00000
     21      10.3301      0.00000
     22      11.3839      0.00000
     23      11.5643      0.00000
     24      12.0978      0.00000
     25      12.9860      0.00000
     26      13.1455      0.00000
     27      13.9231      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.7367      2.00000
      2     -18.7016      2.00000
      3     -16.2613      2.00000
      4     -16.2226      2.00000
      5     -10.8800      2.00000
      6     -10.7471      2.00000
      7      -7.6411      2.00000
      8      -7.4918      2.00000
      9      -5.4753      2.00000
     10      -5.1962      2.00000
     11      -4.6103      2.00000
     12      -4.4325      2.00000
     13      -3.1712      2.00000
     14      -3.1397      2.00000
     15      -3.0387      2.00000
     16      -2.8849      2.00000
     17       0.7915      2.00000
     18       1.1571      2.00000
     19       1.2241      2.00000
     20       1.8500      2.00000
     21      11.0578      0.00000
     22      11.1514      0.00000
     23      11.8548      0.00000
     24      12.1887      0.00000
     25      13.1083      0.00000
     26      13.5921      0.00000
     27      14.1670      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0500      2.00000
      2     -17.3845      2.00000
      3     -16.6544      2.00000
      4     -14.8141      2.00000
      5     -11.6087      2.00000
      6      -9.7385      2.00000
      7      -9.1004      2.00000
      8      -6.9823      2.00000
      9      -6.4923      2.00000
     10      -5.7379      2.00000
     11      -5.5302      2.00000
     12      -3.9302      2.00000
     13      -3.7847      2.00000
     14      -3.1295      2.00000
     15      -2.8794      2.00000
     16      -1.9075      2.00000
     17       0.9119      2.00000
     18       1.5266      2.00000
     19       1.6727      2.00000
     20       2.4535      2.00000
     21      10.1718      0.00000
     22      11.3448      0.00000
     23      11.9866      0.00000
     24      12.5977      0.00000
     25      12.8032      0.00000
     26      13.4034      0.00000
     27      13.8404      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.4638      2.00000
      2     -19.4056      2.00000
      3     -14.2649      2.00000
      4     -14.2530      2.00000
      5     -11.6590      2.00000
      6     -11.5061      2.00000
      7      -8.3574      2.00000
      8      -8.1405      2.00000
      9      -6.1584      2.00000
     10      -6.0331      2.00000
     11      -5.0371      2.00000
     12      -4.8349      2.00000
     13      -3.8641      2.00000
     14      -3.2110      2.00000
     15      -2.0570      2.00000
     16      -1.7232      2.00000
     17       1.2192      2.00000
     18       1.2514      2.00000
     19       1.7847      2.00000
     20       2.5123      2.00000
     21      10.1575      0.00000
     22      11.5272      0.00000
     23      11.8109      0.00000
     24      12.3127      0.00000
     25      12.4423      0.00000
     26      13.2759      0.00000
     27      14.0175      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0191      2.00000
      2     -18.9689      2.00000
      3     -15.7769      2.00000
      4     -15.7438      2.00000
      5     -10.7134      2.00000
      6     -10.5315      2.00000
      7      -7.4338      2.00000
      8      -7.3313      2.00000
      9      -6.7538      2.00000
     10      -6.6733      2.00000
     11      -4.6261      2.00000
     12      -4.4024      2.00000
     13      -3.6095      2.00000
     14      -3.0474      2.00000
     15      -2.0942      2.00000
     16      -2.0426      2.00000
     17       0.7623      2.00000
     18       0.9909      2.00000
     19       1.4081      2.00000
     20       2.0218      2.00000
     21      10.5754      0.00000
     22      11.1749      0.00000
     23      11.6173      0.00000
     24      12.4764      0.00000
     25      13.0459      0.00000
     26      13.4651      0.00000
     27      14.0661      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.7281      2.00000
      2     -17.7277      2.00000
      3     -17.6890      2.00000
      4     -17.6886      2.00000
      5      -9.1790      2.00000
      6      -9.1786      2.00000
      7      -9.1262      2.00000
      8      -9.1259      2.00000
      9      -4.3709      2.00000
     10      -4.3704      2.00000
     11      -4.2311      2.00000
     12      -4.2306      2.00000
     13      -3.2433      2.00000
     14      -3.2423      2.00000
     15      -3.2209      2.00000
     16      -3.2200      2.00000
     17       0.7121      2.00000
     18       0.7129      2.00000
     19       0.9690      2.00000
     20       0.9697      2.00000
     21      11.6961      0.00000
     22      11.6971      0.00000
     23      12.0998      0.00000
     24      12.1000      0.00000
     25      13.3269      0.00000
     26      13.3273      0.00000
     27      13.4660      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0192      2.00000
      2     -18.9688      2.00000
      3     -15.7766      2.00000
      4     -15.7441      2.00000
      5     -10.7133      2.00000
      6     -10.5314      2.00000
      7      -7.4341      2.00000
      8      -7.3311      2.00000
      9      -6.7537      2.00000
     10      -6.6735      2.00000
     11      -4.6265      2.00000
     12      -4.4020      2.00000
     13      -3.6093      2.00000
     14      -3.0481      2.00000
     15      -2.0945      2.00000
     16      -2.0421      2.00000
     17       0.7622      2.00000
     18       0.9910      2.00000
     19       1.4090      2.00000
     20       2.0209      2.00000
     21      10.5760      0.00000
     22      11.1746      0.00000
     23      11.6169      0.00000
     24      12.4770      0.00000
     25      13.0469      0.00000
     26      13.4640      0.00000
     27      14.0459      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5227      2.00000
      2     -17.7668      2.00000
      3     -14.9407      2.00000
      4     -14.2193      2.00000
      5     -11.6451      2.00000
      6     -11.2146      2.00000
      7      -7.8714      2.00000
      8      -7.6976      2.00000
      9      -7.5938      2.00000
     10      -6.5370      2.00000
     11      -5.5075      2.00000
     12      -4.0151      2.00000
     13      -3.8989      2.00000
     14      -3.0447      2.00000
     15      -2.9596      2.00000
     16      -1.4032      2.00000
     17       0.9660      2.00000
     18       2.0022      2.00000
     19       2.4909      2.00000
     20       2.7351      2.00000
     21       9.7154      0.00000
     22      11.1300      0.00000
     23      11.9578      0.00000
     24      12.2834      0.00000
     25      12.5911      0.00000
     26      13.1655      0.00000
     27      13.5786      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0506      2.00000
      2     -17.3836      2.00000
      3     -16.6559      2.00000
      4     -14.8127      2.00000
      5     -11.6048      2.00000
      6      -9.7407      2.00000
      7      -9.0933      2.00000
      8      -6.9880      2.00000
      9      -6.4895      2.00000
     10      -5.7503      2.00000
     11      -5.5295      2.00000
     12      -3.9347      2.00000
     13      -3.7753      2.00000
     14      -3.1337      2.00000
     15      -2.8805      2.00000
     16      -1.9117      2.00000
     17       0.9203      2.00000
     18       1.5226      2.00000
     19       1.6547      2.00000
     20       2.4726      2.00000
     21      10.1665      0.00000
     22      11.3547      0.00000
     23      11.9940      0.00000
     24      12.6080      0.00000
     25      12.8192      0.00000
     26      13.3768      0.00000
     27      13.8389      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.7375      2.00000
      2     -18.7025      2.00000
      3     -16.2602      2.00000
      4     -16.2216      2.00000
      5     -10.8763      2.00000
      6     -10.7421      2.00000
      7      -7.6483      2.00000
      8      -7.5010      2.00000
      9      -5.4674      2.00000
     10      -5.1826      2.00000
     11      -4.6180      2.00000
     12      -4.4345      2.00000
     13      -3.1705      2.00000
     14      -3.1408      2.00000
     15      -3.0459      2.00000
     16      -2.8940      2.00000
     17       0.7832      2.00000
     18       1.1586      2.00000
     19       1.2271      2.00000
     20       1.8626      2.00000
     21      11.0658      0.00000
     22      11.1478      0.00000
     23      11.8500      0.00000
     24      12.1833      0.00000
     25      13.1270      0.00000
     26      13.5879      0.00000
     27      14.1655      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0771      2.00000
      2     -17.3508      2.00000
      3     -16.6346      2.00000
      4     -14.8109      2.00000
      5     -11.5282      2.00000
      6      -9.8000      2.00000
      7      -9.1458      2.00000
      8      -7.1225      2.00000
      9      -6.3375      2.00000
     10      -5.8107      2.00000
     11      -5.4672      2.00000
     12      -4.0176      2.00000
     13      -3.8088      2.00000
     14      -3.3033      2.00000
     15      -2.8743      2.00000
     16      -1.9617      2.00000
     17       1.3012      2.00000
     18       1.6198      2.00000
     19       1.9962      2.00000
     20       2.0594      2.00000
     21       9.9133      0.00000
     22      11.7391      0.00000
     23      11.9046      0.00000
     24      12.8801      0.00000
     25      12.9121      0.00000
     26      13.4889      0.00000
     27      13.8408      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.8417      2.00000
      2     -16.2489      2.00000
      3     -15.4666      2.00000
      4     -15.2570      2.00000
      5     -11.7559      2.00000
      6      -9.8658      2.00000
      7      -9.5643      2.00000
      8      -7.8322      2.00000
      9      -6.4466      2.00000
     10      -6.1890      2.00000
     11      -5.3202      2.00000
     12      -5.0940      2.00000
     13      -3.6416      2.00000
     14      -3.4806      2.00000
     15      -2.3863      2.00000
     16      -1.5073      2.00000
     17       0.7444      2.00000
     18       2.1669      2.00000
     19       2.3508      2.00000
     20       3.2847      2.00000
     21      10.2236      0.00000
     22      10.4303      0.00000
     23      10.7948      0.00000
     24      11.2704      0.00000
     25      11.8666      0.00000
     26      12.7696      0.00000
     27      15.2892      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3941      2.00000
      2     -16.9943      2.00000
      3     -15.9067      2.00000
      4     -15.2621      2.00000
      5     -11.0927      2.00000
      6     -10.6818      2.00000
      7      -9.5426      2.00000
      8      -7.4329      2.00000
      9      -6.1851      2.00000
     10      -4.9200      2.00000
     11      -4.7998      2.00000
     12      -4.2964      2.00000
     13      -3.9853      2.00000
     14      -3.8918      2.00000
     15      -3.0189      2.00000
     16      -1.8654      2.00000
     17       1.0198      2.00000
     18       1.6237      2.00000
     19       1.7382      2.00000
     20       2.9968      2.00000
     21      10.3303      0.00000
     22      11.0842      0.00000
     23      12.0207      0.00000
     24      12.3683      0.00000
     25      12.8243      0.00000
     26      12.8893      0.00000
     27      14.1140      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.0711      2.00000
      2     -19.0706      2.00000
      3     -15.2397      2.00000
      4     -15.2384      2.00000
      5     -11.8404      2.00000
      6     -11.8388      2.00000
      7      -6.7419      2.00000
      8      -6.7397      2.00000
      9      -5.9968      2.00000
     10      -5.9952      2.00000
     11      -4.7985      2.00000
     12      -4.7984      2.00000
     13      -3.1291      2.00000
     14      -3.1279      2.00000
     15      -2.9226      2.00000
     16      -2.9220      2.00000
     17       1.0985      2.00000
     18       1.1023      2.00000
     19       2.0314      2.00000
     20       2.0323      2.00000
     21      11.3434      0.00000
     22      11.3453      0.00000
     23      11.7813      0.00000
     24      11.7825      0.00000
     25      13.5015      0.00000
     26      13.5025      0.00000
     27      13.9470      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4832      2.00000
      2     -17.8170      2.00000
      3     -14.9637      2.00000
      4     -14.2783      2.00000
      5     -11.6216      2.00000
      6     -11.2869      2.00000
      7      -7.8630      2.00000
      8      -7.6087      2.00000
      9      -7.4486      2.00000
     10      -6.7174      2.00000
     11      -4.9592      2.00000
     12      -4.0881      2.00000
     13      -3.8501      2.00000
     14      -3.1535      2.00000
     15      -2.9512      2.00000
     16      -1.3452      2.00000
     17       0.6596      2.00000
     18       1.9042      2.00000
     19       2.0993      2.00000
     20       3.0523      2.00000
     21      10.0969      0.00000
     22      10.8339      0.00000
     23      11.3489      0.00000
     24      11.7580      0.00000
     25      12.3142      0.00000
     26      13.1254      0.00000
     27      14.2698      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.0499      2.00000
      2     -17.3846      2.00000
      3     -16.6545      2.00000
      4     -14.8139      2.00000
      5     -11.6085      2.00000
      6      -9.7384      2.00000
      7      -9.1012      2.00000
      8      -6.9825      2.00000
      9      -6.4927      2.00000
     10      -5.7383      2.00000
     11      -5.5290      2.00000
     12      -3.9289      2.00000
     13      -3.7846      2.00000
     14      -3.1293      2.00000
     15      -2.8800      2.00000
     16      -1.9082      2.00000
     17       0.9116      2.00000
     18       1.5270      2.00000
     19       1.6720      2.00000
     20       2.4539      2.00000
     21      10.1715      0.00000
     22      11.3442      0.00000
     23      11.9873      0.00000
     24      12.5988      0.00000
     25      12.8037      0.00000
     26      13.4025      0.00000
     27      13.8421      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.7366      2.00000
      2     -18.7017      2.00000
      3     -16.2613      2.00000
      4     -16.2227      2.00000
      5     -10.8805      2.00000
      6     -10.7466      2.00000
      7      -7.6406      2.00000
      8      -7.4923      2.00000
      9      -5.4755      2.00000
     10      -5.1960      2.00000
     11      -4.6107      2.00000
     12      -4.4320      2.00000
     13      -3.1709      2.00000
     14      -3.1389      2.00000
     15      -3.0389      2.00000
     16      -2.8857      2.00000
     17       0.7919      2.00000
     18       1.1583      2.00000
     19       1.2232      2.00000
     20       1.8493      2.00000
     21      11.0575      0.00000
     22      11.1512      0.00000
     23      11.8549      0.00000
     24      12.1893      0.00000
     25      13.1088      0.00000
     26      13.5918      0.00000
     27      14.1683      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.0228      2.00000
      2     -17.4179      2.00000
      3     -16.6754      2.00000
      4     -14.8170      2.00000
      5     -11.6813      2.00000
      6      -9.6811      2.00000
      7      -9.0440      2.00000
      8      -6.7309      2.00000
      9      -6.7086      2.00000
     10      -5.7060      2.00000
     11      -5.6220      2.00000
     12      -3.8017      2.00000
     13      -3.7758      2.00000
     14      -2.9721      2.00000
     15      -2.9029      2.00000
     16      -1.8518      2.00000
     17       0.5703      2.00000
     18       1.2335      2.00000
     19       1.7115      2.00000
     20       2.7187      2.00000
     21      10.3309      0.00000
     22      11.3830      0.00000
     23      11.5642      0.00000
     24      12.0978      0.00000
     25      12.9845      0.00000
     26      13.1453      0.00000
     27      13.9243      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.4570      2.00000
      2     -19.4127      2.00000
      3     -14.2699      2.00000
      4     -14.2472      2.00000
      5     -11.5933      2.00000
      6     -11.5723      2.00000
      7      -8.3447      2.00000
      8      -8.1714      2.00000
      9      -6.1819      2.00000
     10      -5.9773      2.00000
     11      -4.9823      2.00000
     12      -4.9225      2.00000
     13      -3.8220      2.00000
     14      -3.2065      2.00000
     15      -2.0061      2.00000
     16      -1.7898      2.00000
     17       1.0292      2.00000
     18       1.3224      2.00000
     19       2.0186      2.00000
     20       2.3584      2.00000
     21      10.2256      0.00000
     22      11.3540      0.00000
     23      12.0670      0.00000
     24      12.2157      0.00000
     25      12.7160      0.00000
     26      12.9842      0.00000
     27      14.2814      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.0189      2.00000
      2     -18.9691      2.00000
      3     -15.7770      2.00000
      4     -15.7437      2.00000
      5     -10.7106      2.00000
      6     -10.5346      2.00000
      7      -7.4391      2.00000
      8      -7.3259      2.00000
      9      -6.7544      2.00000
     10      -6.6722      2.00000
     11      -4.6239      2.00000
     12      -4.4074      2.00000
     13      -3.6026      2.00000
     14      -3.0513      2.00000
     15      -2.0966      2.00000
     16      -2.0402      2.00000
     17       0.7683      2.00000
     18       0.9831      2.00000
     19       1.4008      2.00000
     20       2.0308      2.00000
     21      10.5771      0.00000
     22      11.1691      0.00000
     23      11.6239      0.00000
     24      12.4749      0.00000
     25      13.0536      0.00000
     26      13.4588      0.00000
     27      14.0467      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.7336      2.00000
      2     -17.7329      2.00000
      3     -17.6834      2.00000
      4     -17.6832      2.00000
      5      -9.2873      2.00000
      6      -9.2799      2.00000
      7      -9.0182      2.00000
      8      -9.0118      2.00000
      9      -4.3751      2.00000
     10      -4.3698      2.00000
     11      -4.2346      2.00000
     12      -4.2317      2.00000
     13      -3.2696      2.00000
     14      -3.2561      2.00000
     15      -3.2099      2.00000
     16      -3.1959      2.00000
     17       0.4551      2.00000
     18       0.4627      2.00000
     19       1.2493      2.00000
     20       1.2542      2.00000
     21      11.5939      0.00000
     22      11.6041      0.00000
     23      12.0956      0.00000
     24      12.1002      0.00000
     25      13.1322      0.00000
     26      13.1586      0.00000
     27      13.6112      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.606  12.761  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.761  16.950  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.951  -0.001   0.001   7.757   0.003  -0.002
  0.006   0.007  -0.001  -3.948  -0.000   0.003   7.751   0.001
 -0.002  -0.003   0.001  -0.000  -3.951  -0.002   0.001   7.758
  0.008   0.010   7.757   0.003  -0.002 -17.334  -0.007   0.003
 -0.017  -0.022   0.003   7.751   0.001  -0.007 -17.320  -0.004
  0.006   0.008  -0.002   0.001   7.758   0.003  -0.004 -17.337
 total augmentation occupancy for first ion, spin component:           1
  7.310  -3.231  -0.089   0.094  -0.008  -0.024   0.033  -0.007
 -3.231   1.523   0.093  -0.141   0.036   0.017  -0.025   0.006
 -0.089   0.093   1.526  -0.075   0.012   0.139   0.004  -0.003
  0.094  -0.141  -0.075   1.624  -0.054   0.004   0.130   0.003
 -0.008   0.036   0.012  -0.054   1.494  -0.003   0.002   0.139
 -0.024   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.033  -0.025   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.003   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  150.1277: real time  150.5618
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.1162: real time    0.1165
    FORCOR:  cpu time    0.0981: real time    0.0983
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.95536

 E6    (eV) :    -1.0338
 E8    (eV) :    -0.9216
 % E8        : 47.13
    FORVDW:  cpu time    0.1445: real time    0.1451

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    90.60017    90.60017    90.60017
  Ewald     190.87875    16.28723 -1284.82578    -0.04509     0.06247    -0.77084
  Hartree   595.55005   496.55463  -361.76398    -0.00799     0.03354    -0.48715
  E(xc)    -131.25428  -131.45758  -132.24059    -0.00040     0.00015     0.00020
  Local   -1310.45858 -1046.59333  1071.89944     0.04377    -0.09031     1.22429
  n-local   -71.45682   -74.58959   -83.01839    -0.00051     0.00057    -0.00581
  augment     2.49961     2.90956     4.28861     0.00027    -0.00020     0.00071
  Kinetic   672.68835   685.44524   734.31921     0.01366    -0.00822     0.03233
  Fock      -37.06233   -37.23379   -37.47338     0.00019    -0.00006     0.00020
  vdW        -1.96461    -1.99664    -1.86868    -0.00000    -0.00001    -0.00035
  -------------------------------------------------------------------------------------
  Total       0.02030    -0.07409    -0.08336     0.00390    -0.00208    -0.00642
  in kB       0.41369    -1.50971    -1.69866     0.07942    -0.04233    -0.13081
  external pressure =       -0.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.63
      direct lattice vectors                 reciprocal lattice vectors
     3.985522599  0.000032887 -0.001975588     0.250961101  0.000004593  0.106875257
    -0.000139916  4.285827233  0.000144355     0.000051907  0.233323528  0.108599945
    -1.960618383 -2.142464631  4.603954218     0.000107687 -0.000007314  0.217247048

  length of vectors
     3.985523089  4.285827238  5.443397246     0.272770590  0.257359320  0.217247075


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.661E+01 -.343E+02 0.118E+03   0.841E+01 0.368E+02 -.123E+03   -.169E+01 -.237E+01 0.488E+01
   -.681E+01 0.343E+02 -.118E+03   0.861E+01 -.368E+02 0.123E+03   -.169E+01 0.237E+01 -.488E+01
   -.677E+01 -.343E+02 -.118E+03   0.857E+01 0.368E+02 0.123E+03   -.169E+01 -.237E+01 -.488E+01
   -.661E+01 0.342E+02 0.118E+03   0.841E+01 -.368E+02 -.123E+03   -.169E+01 0.237E+01 0.488E+01
   -.971E+01 -.237E+02 0.613E+02   0.113E+02 0.260E+02 -.668E+02   -.153E+01 -.230E+01 0.535E+01
   -.985E+01 0.237E+02 -.613E+02   0.114E+02 -.260E+02 0.669E+02   -.154E+01 0.231E+01 -.535E+01
   -.985E+01 -.237E+02 -.613E+02   0.114E+02 0.260E+02 0.669E+02   -.154E+01 -.230E+01 -.535E+01
   -.973E+01 0.237E+02 0.613E+02   0.113E+02 -.260E+02 -.669E+02   -.153E+01 0.231E+01 0.535E+01
   0.123E+02 -.390E+02 0.128E+03   -.199E+02 0.499E+02 -.145E+03   0.705E+01 -.102E+02 0.161E+02
   0.122E+02 0.389E+02 -.128E+03   -.198E+02 -.498E+02 0.145E+03   0.702E+01 0.102E+02 -.161E+02
   0.122E+02 -.389E+02 -.128E+03   -.198E+02 0.498E+02 0.145E+03   0.703E+01 -.102E+02 -.161E+02
   0.123E+02 0.389E+02 0.128E+03   -.199E+02 -.498E+02 -.145E+03   0.705E+01 0.102E+02 0.161E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.603E-03 -.281E-01   0.107E-13 0.142E-13 0.000E+00   0.152E+02 0.704E-03 0.260E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34105      1.71326      4.12780         0.038451      0.038447     -0.072165
      0.30962      0.32800      0.72186         0.037633     -0.035330      0.065937
      2.30232      1.71280      0.72110         0.039504      0.036078      0.065804
     -1.65167      0.32854      4.12924         0.039213     -0.039524     -0.072436
      0.62566      2.12833      3.15906        -0.013847     -0.065044      0.043481
      0.59589     -0.08780      1.68988        -0.012063      0.067440     -0.040741
      2.58869      2.12784      1.68940        -0.011000     -0.065606     -0.041982
      2.61916     -0.08745      3.15926        -0.017279      0.067492      0.037563
     -1.12006      1.66988      4.21919        -0.025673     -0.077379     -0.101760
      2.83404      0.37165      0.62943        -0.026292      0.075050      0.112324
      0.84112      1.66941      0.63126        -0.023757     -0.079130      0.109017
      0.87274      0.37201      4.21850        -0.024889      0.077506     -0.105043
 -----------------------------------------------------------------------------------
    total drift:                               -0.001307     -0.000341     -0.000037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09136713 eV

  energy  without entropy=      -97.09136713  energy(sigma->0) =      -97.09136713
  enthalpy is  TOTEN    =       -97.09131805 eV   P V=        0.00004907

 d Force =-0.2180634E-03[-0.144E-02, 0.101E-02]  d Energy = 0.3727102E-03-0.591E-03
 d Force = 0.3387663E+01[ 0.338E+01, 0.340E+01]  d Ewald  = 0.9852550E+01-0.646E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1023: real time    0.1027


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0110
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0143: real time    0.0143
    CHARGE:  cpu time    0.0691: real time    0.0693
 writing wavefunctions
     LOOP+:  cpu time 1720.9348: real time 1728.5017


--------------------------------------- Iteration     18(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0961
    SETDIJ:  cpu time    0.0042: real time    0.0043
    TRIAL :  cpu time   98.5311: real time   99.1207
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0690: real time    0.0691
    --------------------------------------------
      LOOP:  cpu time   98.7038: real time   99.2943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6049523E-02  (-0.9327372E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4441183 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.43016548
  Ewald energy   TEWEN  =     -1073.95863572
  -Hartree energ DENC   =      -730.94816118
  -exchange      EXHF   =        92.42145334
  -V(xc)+E(xc)   XCENC  =       120.72206738
  PAW double counting   =      3704.67647851    -3714.36473809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.15644934
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12995999 eV

  energy without entropy =      -95.12995999  energy(sigma->0) =      -95.12995999
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0049: real time    0.0050
    TRIAL :  cpu time   98.5880: real time   98.8565
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0689: real time    0.0691
    --------------------------------------------
      LOOP:  cpu time   98.7585: real time   99.0275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6454102E-02  (-0.3484677E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4448409 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.43016548
  Ewald energy   TEWEN  =     -1073.95863572
  -Hartree energ DENC   =      -732.58312230
  -exchange      EXHF   =        92.46222650
  -V(xc)+E(xc)   XCENC  =       120.77448408
  PAW double counting   =      3699.59565245    -3709.29421570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.61082849
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13641409 eV

  energy without entropy =      -95.13641409  energy(sigma->0) =      -95.13641409
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0050: real time    0.0053
    TRIAL :  cpu time   98.4198: real time   98.8903
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0691: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   98.5905: real time   99.0618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2157113E-02  (-0.1361100E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443937 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.43016548
  Ewald energy   TEWEN  =     -1073.95863572
  -Hartree energ DENC   =      -733.45222620
  -exchange      EXHF   =        92.48142177
  -V(xc)+E(xc)   XCENC  =       120.79939816
  PAW double counting   =      3696.35932231    -3706.06281136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.78306526
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13857120 eV

  energy without entropy =      -95.13857120  energy(sigma->0) =      -95.13857120
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.4775: real time   98.8776
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0711: real time    0.0712
    --------------------------------------------
      LOOP:  cpu time   98.6496: real time   99.0502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8712906E-03  (-0.4329926E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4439919 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.43016548
  Ewald energy   TEWEN  =     -1073.95863572
  -Hartree energ DENC   =      -733.34527853
  -exchange      EXHF   =        92.47576296
  -V(xc)+E(xc)   XCENC  =       120.79214223
  PAW double counting   =      3695.77237012    -3705.47468748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.87914118
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13944249 eV

  energy without entropy =      -95.13944249  energy(sigma->0) =      -95.13944249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.0966
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   98.3861: real time   98.8182
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0690: real time    0.0691
    --------------------------------------------
      LOOP:  cpu time   98.5561: real time   98.9886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2125522E-03  (-0.1011788E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4440988 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.43016548
  Ewald energy   TEWEN  =     -1073.95863572
  -Hartree energ DENC   =      -733.08548672
  -exchange      EXHF   =        92.46890209
  -V(xc)+E(xc)   XCENC  =       120.78277978
  PAW double counting   =      3695.54192619    -3705.24272420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.12444157
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13965505 eV

  energy without entropy =      -95.13965505  energy(sigma->0) =      -95.13965505
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.4111: real time   98.8396
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0688: real time    0.0690
    --------------------------------------------
      LOOP:  cpu time   98.5810: real time   99.0100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5831220E-04  (-0.6189177E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443071 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.43016548
  Ewald energy   TEWEN  =     -1073.95863572
  -Hartree energ DENC   =      -733.08684121
  -exchange      EXHF   =        92.47021153
  -V(xc)+E(xc)   XCENC  =       120.78386952
  PAW double counting   =      3695.04161942    -3704.74291198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.12505002
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13971336 eV

  energy without entropy =      -95.13971336  energy(sigma->0) =      -95.13971336
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.0963
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.5718: real time   98.8426
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.7425: real time   99.0138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4112578E-04  (-0.3030688E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443644 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.43016548
  Ewald energy   TEWEN  =     -1073.95863572
  -Hartree energ DENC   =      -733.17959103
  -exchange      EXHF   =        92.47343667
  -V(xc)+E(xc)   XCENC  =       120.78771692
  PAW double counting   =      3694.86222341    -3704.56439188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.03853796
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13975448 eV

  energy without entropy =      -95.13975448  energy(sigma->0) =      -95.13975448
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.4945: real time   98.9463
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0691: real time    0.0692
    --------------------------------------------
      LOOP:  cpu time   98.6648: real time   99.1169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2151523E-04  (-0.1584521E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4442976 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.43016548
  Ewald energy   TEWEN  =     -1073.95863572
  -Hartree energ DENC   =      -733.22328797
  -exchange      EXHF   =        92.47462915
  -V(xc)+E(xc)   XCENC  =       120.78919880
  PAW double counting   =      3695.13409908    -3704.83649921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.99730523
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13977600 eV

  energy without entropy =      -95.13977600  energy(sigma->0) =      -95.13977600
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.0974
    SETDIJ:  cpu time    0.0043: real time    0.0043
    TRIAL :  cpu time   98.4462: real time   98.8459
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0691: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   98.6174: real time   99.0176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1122490E-04  (-0.6519347E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4442317 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.43016548
  Ewald energy   TEWEN  =     -1073.95863572
  -Hartree energ DENC   =      -733.21576284
  -exchange      EXHF   =        92.47424128
  -V(xc)+E(xc)   XCENC  =       120.78870859
  PAW double counting   =      3695.52580814    -3705.22793765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.00423413
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13978722 eV

  energy without entropy =      -95.13978722  energy(sigma->0) =      -95.13978722
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.0970
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   98.4971: real time   98.9496
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0687: real time    0.0689
    --------------------------------------------
      LOOP:  cpu time   98.6671: real time   99.1200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4578456E-05  (-0.2577930E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4442166 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.43016548
  Ewald energy   TEWEN  =     -1073.95863572
  -Hartree energ DENC   =      -733.20389191
  -exchange      EXHF   =        92.47390277
  -V(xc)+E(xc)   XCENC  =       120.78824558
  PAW double counting   =      3695.71703449    -3705.41891350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.01555861
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13979180 eV

  energy without entropy =      -95.13979180  energy(sigma->0) =      -95.13979180
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.5443: real time   98.9647
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0689: real time    0.0690
    --------------------------------------------
      LOOP:  cpu time   98.7143: real time   99.1351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1883806E-05  (-0.1045483E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4442237 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.43016548
  Ewald energy   TEWEN  =     -1073.95863572
  -Hartree energ DENC   =      -733.20404037
  -exchange      EXHF   =        92.47398542
  -V(xc)+E(xc)   XCENC  =       120.78832323
  PAW double counting   =      3695.71814835    -3705.41998054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.01561917
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13979369 eV

  energy without entropy =      -95.13979369  energy(sigma->0) =      -95.13979369
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.0971
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   98.5787: real time   98.8564
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   97.9478: real time   98.5286
    CHARGE:  cpu time    0.0694: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time  196.6975: real time  197.5564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7865676E-06  (-0.4816653E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4442275 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.43016548
  Ewald energy   TEWEN  =     -1073.95863572
  -Hartree energ DENC   =      -733.20768494
  -exchange      EXHF   =        92.47416394
  -V(xc)+E(xc)   XCENC  =       120.78850902
  PAW double counting   =      3695.66371651    -3705.36558421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.01227485
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13979447 eV

  energy without entropy =      -95.13979447  energy(sigma->0) =      -95.13979447
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9663


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.9672       2 -48.9678       3 -48.9676       4 -48.9673       5 -30.2943
       6 -30.2948       7 -30.2947       8 -30.2952       9 -60.8067      10 -60.8062
      11 -60.8065      12 -60.8065
 
 
 
 E-fermi :   3.4442     XC(G=0):  -8.4203     alpha+bet :-10.9031


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.9094      2.00000
      2     -16.1301      2.00000
      3     -15.4413      2.00000
      4     -15.2378      2.00000
      5     -11.7661      2.00000
      6      -9.9946      2.00000
      7      -9.2945      2.00000
      8      -7.6246      2.00000
      9      -7.2019      2.00000
     10      -6.2695      2.00000
     11      -5.5662      2.00000
     12      -4.9342      2.00000
     13      -4.3207      2.00000
     14      -3.5630      2.00000
     15      -2.2292      2.00000
     16      -1.4304      2.00000
     17       1.2531      2.00000
     18       2.1020      2.00000
     19       2.9301      2.00000
     20       3.0966      2.00000
     21      10.2867      0.00000
     22      11.0064      0.00000
     23      11.1885      0.00000
     24      12.3079      0.00000
     25      12.8591      0.00000
     26      12.8734      0.00000
     27      14.1519      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.4452      2.00000
      2     -16.9795      2.00000
      3     -15.8380      2.00000
      4     -15.2586      2.00000
      5     -11.1906      2.00000
      6     -10.6287      2.00000
      7      -9.5815      2.00000
      8      -7.1302      2.00000
      9      -6.6221      2.00000
     10      -5.0667      2.00000
     11      -4.9048      2.00000
     12      -4.4154      2.00000
     13      -4.1716      2.00000
     14      -3.7472      2.00000
     15      -2.9751      2.00000
     16      -2.1413      2.00000
     17       1.5488      2.00000
     18       1.5670      2.00000
     19       2.2128      2.00000
     20       2.6453      2.00000
     21      10.5075      0.00000
     22      11.8406      0.00000
     23      12.1688      0.00000
     24      12.2716      0.00000
     25      13.1162      0.00000
     26      13.1665      0.00000
     27      13.6621      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.0851      2.00000
      2     -19.0847      2.00000
      3     -15.2547      2.00000
      4     -15.2538      2.00000
      5     -11.8482      2.00000
      6     -11.8471      2.00000
      7      -6.7707      2.00000
      8      -6.7693      2.00000
      9      -5.9943      2.00000
     10      -5.9937      2.00000
     11      -4.8264      2.00000
     12      -4.8263      2.00000
     13      -3.1557      2.00000
     14      -3.1546      2.00000
     15      -2.9323      2.00000
     16      -2.9318      2.00000
     17       1.0590      2.00000
     18       1.0613      2.00000
     19       2.0297      2.00000
     20       2.0305      2.00000
     21      11.3374      0.00000
     22      11.3380      0.00000
     23      11.7676      0.00000
     24      11.7682      0.00000
     25      13.4942      0.00000
     26      13.4944      0.00000
     27      13.9313      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.5350      2.00000
      2     -17.7815      2.00000
      3     -14.9564      2.00000
      4     -14.2362      2.00000
      5     -11.6563      2.00000
      6     -11.2305      2.00000
      7      -7.8852      2.00000
      8      -7.7126      2.00000
      9      -7.6074      2.00000
     10      -6.5529      2.00000
     11      -5.5268      2.00000
     12      -4.0310      2.00000
     13      -3.9113      2.00000
     14      -3.0615      2.00000
     15      -2.9781      2.00000
     16      -1.4177      2.00000
     17       0.9440      2.00000
     18       1.9801      2.00000
     19       2.4631      2.00000
     20       2.7187      2.00000
     21       9.6980      0.00000
     22      11.1141      0.00000
     23      11.9359      0.00000
     24      12.2572      0.00000
     25      12.5672      0.00000
     26      13.1367      0.00000
     27      13.5544      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0632      2.00000
      2     -17.3982      2.00000
      3     -16.6697      2.00000
      4     -14.8283      2.00000
      5     -11.6195      2.00000
      6      -9.7553      2.00000
      7      -9.1104      2.00000
      8      -7.0018      2.00000
      9      -6.5033      2.00000
     10      -5.7708      2.00000
     11      -5.5446      2.00000
     12      -3.9496      2.00000
     13      -3.7907      2.00000
     14      -3.1508      2.00000
     15      -2.8937      2.00000
     16      -1.9268      2.00000
     17       0.8990      2.00000
     18       1.5037      2.00000
     19       1.6302      2.00000
     20       2.4523      2.00000
     21      10.1447      0.00000
     22      11.3327      0.00000
     23      11.9702      0.00000
     24      12.5890      0.00000
     25      12.8003      0.00000
     26      13.3533      0.00000
     27      13.8180      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.7502      2.00000
      2     -18.7158      2.00000
      3     -16.2748      2.00000
      4     -16.2368      2.00000
      5     -10.8904      2.00000
      6     -10.7594      2.00000
      7      -7.6664      2.00000
      8      -7.5205      2.00000
      9      -5.4784      2.00000
     10      -5.1978      2.00000
     11      -4.6326      2.00000
     12      -4.4520      2.00000
     13      -3.1830      2.00000
     14      -3.1527      2.00000
     15      -3.0594      2.00000
     16      -2.9101      2.00000
     17       0.7625      2.00000
     18       1.1370      2.00000
     19       1.2057      2.00000
     20       1.8382      2.00000
     21      11.0458      0.00000
     22      11.1261      0.00000
     23      11.8304      0.00000
     24      12.1594      0.00000
     25      13.1021      0.00000
     26      13.5638      0.00000
     27      14.1400      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0893      2.00000
      2     -17.3657      2.00000
      3     -16.6487      2.00000
      4     -14.8270      2.00000
      5     -11.5447      2.00000
      6      -9.8141      2.00000
      7      -9.1607      2.00000
      8      -7.1348      2.00000
      9      -6.3514      2.00000
     10      -5.8316      2.00000
     11      -5.4840      2.00000
     12      -4.0339      2.00000
     13      -3.8228      2.00000
     14      -3.3190      2.00000
     15      -2.8856      2.00000
     16      -1.9748      2.00000
     17       1.2760      2.00000
     18       1.5954      2.00000
     19       1.9835      2.00000
     20       2.0300      2.00000
     21       9.8974      0.00000
     22      11.7201      0.00000
     23      11.8793      0.00000
     24      12.8575      0.00000
     25      12.8924      0.00000
     26      13.4599      0.00000
     27      13.8195      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.4698      2.00000
      2     -19.4258      2.00000
      3     -14.2856      2.00000
      4     -14.2643      2.00000
      5     -11.6073      2.00000
      6     -11.5860      2.00000
      7      -8.3561      2.00000
      8      -8.1868      2.00000
      9      -6.2014      2.00000
     10      -6.0012      2.00000
     11      -4.9975      2.00000
     12      -4.9384      2.00000
     13      -3.8313      2.00000
     14      -3.2234      2.00000
     15      -2.0196      2.00000
     16      -1.8051      2.00000
     17       1.0101      2.00000
     18       1.3015      2.00000
     19       2.0002      2.00000
     20       2.3330      2.00000
     21      10.2040      0.00000
     22      11.3299      0.00000
     23      12.0446      0.00000
     24      12.2004      0.00000
     25      12.6894      0.00000
     26      12.9650      0.00000
     27      14.2546      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.0317      2.00000
      2     -18.9825      2.00000
      3     -15.7911      2.00000
      4     -15.7584      2.00000
      5     -10.7261      2.00000
      6     -10.5531      2.00000
      7      -7.4563      2.00000
      8      -7.3454      2.00000
      9      -6.7687      2.00000
     10      -6.6871      2.00000
     11      -4.6360      2.00000
     12      -4.4242      2.00000
     13      -3.6147      2.00000
     14      -3.0690      2.00000
     15      -2.1078      2.00000
     16      -2.0525      2.00000
     17       0.7479      2.00000
     18       0.9607      2.00000
     19       1.3831      2.00000
     20       2.0049      2.00000
     21      10.5561      0.00000
     22      11.1447      0.00000
     23      11.6004      0.00000
     24      12.4497      0.00000
     25      13.0328      0.00000
     26      13.4395      0.00000
     27      14.0211      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.7468      2.00000
      2     -17.7459      2.00000
      3     -17.6972      2.00000
      4     -17.6970      2.00000
      5      -9.3041      2.00000
      6      -9.2961      2.00000
      7      -9.0396      2.00000
      8      -9.0330      2.00000
      9      -4.3887      2.00000
     10      -4.3835      2.00000
     11      -4.2490      2.00000
     12      -4.2458      2.00000
     13      -3.2814      2.00000
     14      -3.2681      2.00000
     15      -3.2210      2.00000
     16      -3.2078      2.00000
     17       0.4377      2.00000
     18       0.4455      2.00000
     19       1.2217      2.00000
     20       1.2272      2.00000
     21      11.5753      0.00000
     22      11.5849      0.00000
     23      12.0723      0.00000
     24      12.0767      0.00000
     25      13.1041      0.00000
     26      13.1321      0.00000
     27      13.5725      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.8824      2.00000
      2     -16.1993      2.00000
      3     -15.4583      2.00000
      4     -15.2550      2.00000
      5     -11.7660      2.00000
      6      -9.9429      2.00000
      7      -9.4431      2.00000
      8      -7.7802      2.00000
      9      -6.7911      2.00000
     10      -6.2366      2.00000
     11      -5.3582      2.00000
     12      -5.1601      2.00000
     13      -3.9470      2.00000
     14      -3.5330      2.00000
     15      -2.2963      2.00000
     16      -1.4746      2.00000
     17       0.9707      2.00000
     18       2.0670      2.00000
     19       2.5455      2.00000
     20       3.3337      2.00000
     21      10.3021      0.00000
     22      10.7116      0.00000
     23      11.0704      0.00000
     24      11.3184      0.00000
     25      12.3953      0.00000
     26      12.8217      0.00000
     27      14.9230      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4075      2.00000
      2     -17.0086      2.00000
      3     -15.9254      2.00000
      4     -15.2720      2.00000
      5     -11.1099      2.00000
      6     -10.6875      2.00000
      7      -9.5561      2.00000
      8      -7.4408      2.00000
      9      -6.2115      2.00000
     10      -4.9466      2.00000
     11      -4.8183      2.00000
     12      -4.3262      2.00000
     13      -3.9941      2.00000
     14      -3.8974      2.00000
     15      -3.0392      2.00000
     16      -1.8857      2.00000
     17       1.0102      2.00000
     18       1.5856      2.00000
     19       1.7118      2.00000
     20       2.9916      2.00000
     21      10.3026      0.00000
     22      11.0681      0.00000
     23      12.0161      0.00000
     24      12.3658      0.00000
     25      12.8068      0.00000
     26      12.8714      0.00000
     27      14.1168      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.1085      2.00000
      2     -19.0596      2.00000
      3     -15.2850      2.00000
      4     -15.2266      2.00000
      5     -11.8865      2.00000
      6     -11.8108      2.00000
      7      -6.7719      2.00000
      8      -6.7321      2.00000
      9      -6.2521      2.00000
     10      -5.6899      2.00000
     11      -5.0586      2.00000
     12      -4.6662      2.00000
     13      -3.1586      2.00000
     14      -3.1467      2.00000
     15      -2.9830      2.00000
     16      -2.8842      2.00000
     17       0.7826      2.00000
     18       1.4874      2.00000
     19       1.5636      2.00000
     20       2.3980      2.00000
     21      10.7619      0.00000
     22      11.6709      0.00000
     23      11.7027      0.00000
     24      11.9176      0.00000
     25      13.4050      0.00000
     26      13.5550      0.00000
     27      13.7502      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4447      2.00000
      2     -16.9784      2.00000
      3     -15.8391      2.00000
      4     -15.2592      2.00000
      5     -11.1941      2.00000
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      8      -7.1374      2.00000
      9      -6.6113      2.00000
     10      -5.0541      2.00000
     11      -4.9118      2.00000
     12      -4.4082      2.00000
     13      -4.1768      2.00000
     14      -3.7481      2.00000
     15      -2.9729      2.00000
     16      -2.1390      2.00000
     17       1.5440      2.00000
     18       1.5702      2.00000
     19       2.2295      2.00000
     20       2.6302      2.00000
     21      10.5071      0.00000
     22      11.8221      0.00000
     23      12.1472      0.00000
     24      12.2738      0.00000
     25      13.1141      0.00000
     26      13.1569      0.00000
     27      13.6405      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4962      2.00000
      2     -17.8309      2.00000
      3     -14.9789      2.00000
      4     -14.2941      2.00000
      5     -11.6330      2.00000
      6     -11.3017      2.00000
      7      -7.8791      2.00000
      8      -7.6192      2.00000
      9      -7.4691      2.00000
     10      -6.7307      2.00000
     11      -4.9856      2.00000
     12      -4.0984      2.00000
     13      -3.8686      2.00000
     14      -3.1686      2.00000
     15      -2.9692      2.00000
     16      -1.3608      2.00000
     17       0.6416      2.00000
     18       1.8848      2.00000
     19       2.0772      2.00000
     20       3.0322      2.00000
     21      10.0668      0.00000
     22      10.8119      0.00000
     23      11.3319      0.00000
     24      11.7385      0.00000
     25      12.2986      0.00000
     26      13.1039      0.00000
     27      14.2412      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0359      2.00000
      2     -17.4319      2.00000
      3     -16.6888      2.00000
      4     -14.8325      2.00000
      5     -11.6949      2.00000
      6      -9.6966      2.00000
      7      -9.0624      2.00000
      8      -6.7494      2.00000
      9      -6.7188      2.00000
     10      -5.7283      2.00000
     11      -5.6331      2.00000
     12      -3.8199      2.00000
     13      -3.7910      2.00000
     14      -2.9827      2.00000
     15      -2.9230      2.00000
     16      -1.8682      2.00000
     17       0.5540      2.00000
     18       1.2155      2.00000
     19       1.6879      2.00000
     20       2.6968      2.00000
     21      10.2951      0.00000
     22      11.3644      0.00000
     23      11.5455      0.00000
     24      12.0806      0.00000
     25      12.9695      0.00000
     26      13.1294      0.00000
     27      13.8950      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.7493      2.00000
      2     -18.7149      2.00000
      3     -16.2758      2.00000
      4     -16.2378      2.00000
      5     -10.8946      2.00000
      6     -10.7639      2.00000
      7      -7.6584      2.00000
      8      -7.5121      2.00000
      9      -5.4866      2.00000
     10      -5.2111      2.00000
     11      -4.6253      2.00000
     12      -4.4496      2.00000
     13      -3.1830      2.00000
     14      -3.1509      2.00000
     15      -3.0524      2.00000
     16      -2.9020      2.00000
     17       0.7713      2.00000
     18       1.1375      2.00000
     19       1.2013      2.00000
     20       1.8245      2.00000
     21      11.0366      0.00000
     22      11.1302      0.00000
     23      11.8350      0.00000
     24      12.1656      0.00000
     25      13.0842      0.00000
     26      13.5678      0.00000
     27      14.1415      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0626      2.00000
      2     -17.3990      2.00000
      3     -16.6682      2.00000
      4     -14.8299      2.00000
      5     -11.6237      2.00000
      6      -9.7532      2.00000
      7      -9.1171      2.00000
      8      -6.9959      2.00000
      9      -6.5061      2.00000
     10      -5.7581      2.00000
     11      -5.5457      2.00000
     12      -3.9454      2.00000
     13      -3.8005      2.00000
     14      -3.1460      2.00000
     15      -2.8928      2.00000
     16      -1.9220      2.00000
     17       0.8914      2.00000
     18       1.5074      2.00000
     19       1.6484      2.00000
     20       2.4324      2.00000
     21      10.1500      0.00000
     22      11.3229      0.00000
     23      11.9628      0.00000
     24      12.5790      0.00000
     25      12.7831      0.00000
     26      13.3794      0.00000
     27      13.8185      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.4763      2.00000
      2     -19.4191      2.00000
      3     -14.2811      2.00000
      4     -14.2695      2.00000
      5     -11.6719      2.00000
      6     -11.5211      2.00000
      7      -8.3692      2.00000
      8      -8.1562      2.00000
      9      -6.1789      2.00000
     10      -6.0547      2.00000
     11      -5.0517      2.00000
     12      -4.8524      2.00000
     13      -3.8725      2.00000
     14      -3.2274      2.00000
     15      -2.0685      2.00000
     16      -1.7402      2.00000
     17       1.1983      2.00000
     18       1.2288      2.00000
     19       1.7693      2.00000
     20       2.4864      2.00000
     21      10.1345      0.00000
     22      11.4953      0.00000
     23      11.7962      0.00000
     24      12.2951      0.00000
     25      12.4248      0.00000
     26      13.2523      0.00000
     27      13.9933      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0318      2.00000
      2     -18.9824      2.00000
      3     -15.7910      2.00000
      4     -15.7586      2.00000
      5     -10.7291      2.00000
      6     -10.5501      2.00000
      7      -7.4511      2.00000
      8      -7.3506      2.00000
      9      -6.7679      2.00000
     10      -6.6882      2.00000
     11      -4.6390      2.00000
     12      -4.4183      2.00000
     13      -3.6209      2.00000
     14      -3.0657      2.00000
     15      -2.1053      2.00000
     16      -2.0548      2.00000
     17       0.7429      2.00000
     18       0.9680      2.00000
     19       1.3908      2.00000
     20       1.9949      2.00000
     21      10.5546      0.00000
     22      11.1501      0.00000
     23      11.5936      0.00000
     24      12.4522      0.00000
     25      13.0261      0.00000
     26      13.4442      0.00000
     27      14.0436      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.7411      2.00000
      2     -17.7409      2.00000
      3     -17.7027      2.00000
      4     -17.7024      2.00000
      5      -9.1971      2.00000
      6      -9.1968      2.00000
      7      -9.1455      2.00000
      8      -9.1454      2.00000
      9      -4.3840      2.00000
     10      -4.3837      2.00000
     11      -4.2461      2.00000
     12      -4.2457      2.00000
     13      -3.2549      2.00000
     14      -3.2542      2.00000
     15      -3.2321      2.00000
     16      -3.2315      2.00000
     17       0.6926      2.00000
     18       0.6930      2.00000
     19       0.9447      2.00000
     20       0.9452      2.00000
     21      11.6776      0.00000
     22      11.6782      0.00000
     23      12.0754      0.00000
     24      12.0756      0.00000
     25      13.2960      0.00000
     26      13.2965      0.00000
     27      13.4422      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0318      2.00000
      2     -18.9823      2.00000
      3     -15.7908      2.00000
      4     -15.7588      2.00000
      5     -10.7290      2.00000
      6     -10.5500      2.00000
      7      -7.4514      2.00000
      8      -7.3505      2.00000
      9      -6.7679      2.00000
     10      -6.6883      2.00000
     11      -4.6391      2.00000
     12      -4.4180      2.00000
     13      -3.6209      2.00000
     14      -3.0662      2.00000
     15      -2.1055      2.00000
     16      -2.0545      2.00000
     17       0.7429      2.00000
     18       0.9681      2.00000
     19       1.3915      2.00000
     20       1.9943      2.00000
     21      10.5551      0.00000
     22      11.1499      0.00000
     23      11.5934      0.00000
     24      12.4525      0.00000
     25      13.0268      0.00000
     26      13.4435      0.00000
     27      14.0237      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5350      2.00000
      2     -17.7815      2.00000
      3     -14.9564      2.00000
      4     -14.2362      2.00000
      5     -11.6563      2.00000
      6     -11.2306      2.00000
      7      -7.8856      2.00000
      8      -7.7125      2.00000
      9      -7.6073      2.00000
     10      -6.5528      2.00000
     11      -5.5267      2.00000
     12      -4.0309      2.00000
     13      -3.9113      2.00000
     14      -3.0616      2.00000
     15      -2.9778      2.00000
     16      -1.4176      2.00000
     17       0.9442      2.00000
     18       1.9800      2.00000
     19       2.4630      2.00000
     20       2.7185      2.00000
     21       9.6980      0.00000
     22      11.1144      0.00000
     23      11.9361      0.00000
     24      12.2571      0.00000
     25      12.5671      0.00000
     26      13.1350      0.00000
     27      13.5542      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0633      2.00000
      2     -17.3981      2.00000
      3     -16.6696      2.00000
      4     -14.8285      2.00000
      5     -11.6198      2.00000
      6      -9.7555      2.00000
      7      -9.1099      2.00000
      8      -7.0017      2.00000
      9      -6.5032      2.00000
     10      -5.7706      2.00000
     11      -5.5450      2.00000
     12      -3.9502      2.00000
     13      -3.7908      2.00000
     14      -3.1504      2.00000
     15      -2.8937      2.00000
     16      -1.9263      2.00000
     17       0.8999      2.00000
     18       1.5032      2.00000
     19       1.6304      2.00000
     20       2.4516      2.00000
     21      10.1449      0.00000
     22      11.3329      0.00000
     23      11.9702      0.00000
     24      12.5892      0.00000
     25      12.7996      0.00000
     26      13.3525      0.00000
     27      13.8173      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.7501      2.00000
      2     -18.7158      2.00000
      3     -16.2748      2.00000
      4     -16.2368      2.00000
      5     -10.8908      2.00000
      6     -10.7590      2.00000
      7      -7.6659      2.00000
      8      -7.5211      2.00000
      9      -5.4786      2.00000
     10      -5.1976      2.00000
     11      -4.6329      2.00000
     12      -4.4517      2.00000
     13      -3.1828      2.00000
     14      -3.1521      2.00000
     15      -3.0594      2.00000
     16      -2.9107      2.00000
     17       0.7628      2.00000
     18       1.1370      2.00000
     19       1.2062      2.00000
     20       1.8374      2.00000
     21      11.0457      0.00000
     22      11.1259      0.00000
     23      11.8303      0.00000
     24      12.1599      0.00000
     25      13.1025      0.00000
     26      13.5638      0.00000
     27      14.1399      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0892      2.00000
      2     -17.3658      2.00000
      3     -16.6487      2.00000
      4     -14.8268      2.00000
      5     -11.5445      2.00000
      6      -9.8140      2.00000
      7      -9.1611      2.00000
      8      -7.1349      2.00000
      9      -6.3518      2.00000
     10      -5.8319      2.00000
     11      -5.4831      2.00000
     12      -4.0328      2.00000
     13      -3.8227      2.00000
     14      -3.3195      2.00000
     15      -2.8860      2.00000
     16      -1.9751      2.00000
     17       1.2757      2.00000
     18       1.5958      2.00000
     19       1.9839      2.00000
     20       2.0296      2.00000
     21       9.8972      0.00000
     22      11.7197      0.00000
     23      11.8791      0.00000
     24      12.8585      0.00000
     25      12.8935      0.00000
     26      13.4599      0.00000
     27      13.8188      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.8547      2.00000
      2     -16.2687      2.00000
      3     -15.4752      2.00000
      4     -15.2719      2.00000
      5     -11.7662      2.00000
      6      -9.8910      2.00000
      7      -9.5713      2.00000
      8      -7.8428      2.00000
      9      -6.4682      2.00000
     10      -6.2026      2.00000
     11      -5.3259      2.00000
     12      -5.1209      2.00000
     13      -3.6687      2.00000
     14      -3.4986      2.00000
     15      -2.4022      2.00000
     16      -1.5229      2.00000
     17       0.7302      2.00000
     18       2.1461      2.00000
     19       2.3249      2.00000
     20       3.2695      2.00000
     21      10.1776      0.00000
     22      10.4133      0.00000
     23      10.7815      0.00000
     24      11.2554      0.00000
     25      11.8585      0.00000
     26      12.7473      0.00000
     27      15.2617      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.4070      2.00000
      2     -17.0076      2.00000
      3     -15.9265      2.00000
      4     -15.2725      2.00000
      5     -11.1134      2.00000
      6     -10.6899      2.00000
      7      -9.5556      2.00000
      8      -7.4429      2.00000
      9      -6.2061      2.00000
     10      -4.9406      2.00000
     11      -4.8160      2.00000
     12      -4.3174      2.00000
     13      -4.0031      2.00000
     14      -3.9001      2.00000
     15      -3.0364      2.00000
     16      -1.8835      2.00000
     17       1.0053      2.00000
     18       1.6012      2.00000
     19       1.7148      2.00000
     20       2.9771      2.00000
     21      10.2957      0.00000
     22      11.0627      0.00000
     23      12.0088      0.00000
     24      12.3554      0.00000
     25      12.7999      0.00000
     26      12.8718      0.00000
     27      14.0937      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.0839      2.00000
      2     -19.0835      2.00000
      3     -15.2566      2.00000
      4     -15.2557      2.00000
      5     -11.8523      2.00000
      6     -11.8512      2.00000
      7      -6.7579      2.00000
      8      -6.7565      2.00000
      9      -6.0104      2.00000
     10      -6.0093      2.00000
     11      -4.8180      2.00000
     12      -4.8180      2.00000
     13      -3.1450      2.00000
     14      -3.1442      2.00000
     15      -2.9344      2.00000
     16      -2.9340      2.00000
     17       1.0743      2.00000
     18       1.0768      2.00000
     19       2.0118      2.00000
     20       2.0124      2.00000
     21      11.3155      0.00000
     22      11.3166      0.00000
     23      11.7644      0.00000
     24      11.7651      0.00000
     25      13.4846      0.00000
     26      13.4852      0.00000
     27      13.9200      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4961      2.00000
      2     -17.8309      2.00000
      3     -14.9789      2.00000
      4     -14.2941      2.00000
      5     -11.6330      2.00000
      6     -11.3017      2.00000
      7      -7.8793      2.00000
      8      -7.6193      2.00000
      9      -7.4689      2.00000
     10      -6.7306      2.00000
     11      -4.9853      2.00000
     12      -4.0983      2.00000
     13      -3.8686      2.00000
     14      -3.1686      2.00000
     15      -2.9690      2.00000
     16      -1.3608      2.00000
     17       0.6417      2.00000
     18       1.8846      2.00000
     19       2.0772      2.00000
     20       3.0320      2.00000
     21      10.0667      0.00000
     22      10.8117      0.00000
     23      11.3319      0.00000
     24      11.7394      0.00000
     25      12.2980      0.00000
     26      13.1037      0.00000
     27      14.2397      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.0626      2.00000
      2     -17.3990      2.00000
      3     -16.6682      2.00000
      4     -14.8298      2.00000
      5     -11.6235      2.00000
      6      -9.7532      2.00000
      7      -9.1175      2.00000
      8      -6.9960      2.00000
      9      -6.5064      2.00000
     10      -5.7584      2.00000
     11      -5.5449      2.00000
     12      -3.9445      2.00000
     13      -3.8004      2.00000
     14      -3.1458      2.00000
     15      -2.8933      2.00000
     16      -1.9224      2.00000
     17       0.8914      2.00000
     18       1.5076      2.00000
     19       1.6479      2.00000
     20       2.4325      2.00000
     21      10.1498      0.00000
     22      11.3225      0.00000
     23      11.9633      0.00000
     24      12.5798      0.00000
     25      12.7834      0.00000
     26      13.3788      0.00000
     27      13.8193      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.7493      2.00000
      2     -18.7149      2.00000
      3     -16.2758      2.00000
      4     -16.2378      2.00000
      5     -10.8949      2.00000
      6     -10.7635      2.00000
      7      -7.6581      2.00000
      8      -7.5124      2.00000
      9      -5.4867      2.00000
     10      -5.2110      2.00000
     11      -4.6256      2.00000
     12      -4.4493      2.00000
     13      -3.1829      2.00000
     14      -3.1504      2.00000
     15      -3.0526      2.00000
     16      -2.9025      2.00000
     17       0.7716      2.00000
     18       1.1381      2.00000
     19       1.2008      2.00000
     20       1.8242      2.00000
     21      11.0364      0.00000
     22      11.1301      0.00000
     23      11.8351      0.00000
     24      12.1659      0.00000
     25      13.0846      0.00000
     26      13.5676      0.00000
     27      14.1427      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.0359      2.00000
      2     -17.4318      2.00000
      3     -16.6887      2.00000
      4     -14.8327      2.00000
      5     -11.6951      2.00000
      6      -9.6966      2.00000
      7      -9.0618      2.00000
      8      -6.7494      2.00000
      9      -6.7188      2.00000
     10      -5.7281      2.00000
     11      -5.6336      2.00000
     12      -3.8205      2.00000
     13      -3.7910      2.00000
     14      -2.9827      2.00000
     15      -2.9230      2.00000
     16      -1.8677      2.00000
     17       0.5546      2.00000
     18       1.2154      2.00000
     19       1.6879      2.00000
     20       2.6964      2.00000
     21      10.2956      0.00000
     22      11.3639      0.00000
     23      11.5454      0.00000
     24      12.0806      0.00000
     25      12.9685      0.00000
     26      13.1292      0.00000
     27      13.8959      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.4696      2.00000
      2     -19.4260      2.00000
      3     -14.2860      2.00000
      4     -14.2639      2.00000
      5     -11.6070      2.00000
      6     -11.5865      2.00000
      7      -8.3566      2.00000
      8      -8.1865      2.00000
      9      -6.2012      2.00000
     10      -6.0009      2.00000
     11      -4.9977      2.00000
     12      -4.9381      2.00000
     13      -3.8312      2.00000
     14      -3.2235      2.00000
     15      -2.0191      2.00000
     16      -1.8052      2.00000
     17       1.0108      2.00000
     18       1.3010      2.00000
     19       1.9996      2.00000
     20       2.3332      2.00000
     21      10.2038      0.00000
     22      11.3296      0.00000
     23      12.0443      0.00000
     24      12.2014      0.00000
     25      12.6893      0.00000
     26      12.9640      0.00000
     27      14.2540      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.0316      2.00000
      2     -18.9826      2.00000
      3     -15.7912      2.00000
      4     -15.7584      2.00000
      5     -10.7262      2.00000
      6     -10.5532      2.00000
      7      -7.4565      2.00000
      8      -7.3452      2.00000
      9      -6.7686      2.00000
     10      -6.6871      2.00000
     11      -4.6365      2.00000
     12      -4.4236      2.00000
     13      -3.6142      2.00000
     14      -3.0694      2.00000
     15      -2.1077      2.00000
     16      -2.0525      2.00000
     17       0.7488      2.00000
     18       0.9603      2.00000
     19       1.3832      2.00000
     20       2.0043      2.00000
     21      10.5562      0.00000
     22      11.1445      0.00000
     23      11.6002      0.00000
     24      12.4504      0.00000
     25      13.0336      0.00000
     26      13.4382      0.00000
     27      14.0235      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.7466      2.00000
      2     -17.7459      2.00000
      3     -17.6972      2.00000
      4     -17.6971      2.00000
      5      -9.3039      2.00000
      6      -9.2963      2.00000
      7      -9.0395      2.00000
      8      -9.0330      2.00000
      9      -4.3883      2.00000
     10      -4.3831      2.00000
     11      -4.2495      2.00000
     12      -4.2465      2.00000
     13      -3.2812      2.00000
     14      -3.2677      2.00000
     15      -3.2213      2.00000
     16      -3.2077      2.00000
     17       0.4386      2.00000
     18       0.4462      2.00000
     19       1.2210      2.00000
     20       1.2262      2.00000
     21      11.5750      0.00000
     22      11.5850      0.00000
     23      12.0720      0.00000
     24      12.0768      0.00000
     25      13.1046      0.00000
     26      13.1311      0.00000
     27      13.5848      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.607  12.762  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.762  16.952  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.952  -0.001   0.001   7.759   0.003  -0.002
  0.006   0.007  -0.001  -3.949  -0.000   0.003   7.752   0.001
 -0.002  -0.003   0.001  -0.000  -3.952  -0.002   0.001   7.760
  0.008   0.010   7.759   0.003  -0.002 -17.337  -0.007   0.003
 -0.017  -0.022   0.003   7.752   0.001  -0.007 -17.323  -0.004
  0.006   0.008  -0.002   0.001   7.760   0.003  -0.004 -17.341
 total augmentation occupancy for first ion, spin component:           1
  7.309  -3.230  -0.090   0.090  -0.007  -0.025   0.033  -0.007
 -3.230   1.523   0.094  -0.138   0.036   0.017  -0.025   0.006
 -0.090   0.094   1.527  -0.076   0.011   0.139   0.004  -0.003
  0.090  -0.138  -0.076   1.624  -0.054   0.004   0.130   0.002
 -0.007   0.036   0.011  -0.054   1.493  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.033  -0.025   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  149.8027: real time  150.2274
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.1172: real time    0.1175
    FORCOR:  cpu time    0.0982: real time    0.0984
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.95176

 E6    (eV) :    -1.0318
 E8    (eV) :    -0.9199
 % E8        : 47.13
    FORVDW:  cpu time    0.1445: real time    0.1451

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    90.43017    90.43017    90.43017
  Ewald     194.07869    19.95798 -1287.99760    -0.02972     0.05400    -0.71231
  Hartree   598.34147   499.35192  -364.48465    -0.00456     0.03149    -0.44465
  E(xc)    -131.24806  -131.44848  -132.23654    -0.00027     0.00011     0.00017
  Local   -1316.35511 -1052.85564  1077.99585     0.02791    -0.08148     1.12353
  n-local   -71.43077   -74.57462   -82.99365    -0.00029     0.00046    -0.00552
  augment     2.49898     2.90767     4.28590     0.00018    -0.00016     0.00068
  Kinetic   672.67417   685.39771   734.22145     0.00919    -0.00612     0.03246
  Fock      -37.05566   -37.22934   -37.46889     0.00013    -0.00004     0.00024
  vdW        -1.96102    -1.99328    -1.86215    -0.00000    -0.00002    -0.00036
  -------------------------------------------------------------------------------------
  Total      -0.02715    -0.05591    -0.11012     0.00256    -0.00176    -0.00575
  in kB      -0.55222    -1.13719    -2.23972     0.05204    -0.03586    -0.11692
  external pressure =       -1.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.77
      direct lattice vectors                 reciprocal lattice vectors
     3.985853858  0.000054437 -0.001781206     0.250934936  0.000003448  0.106660615
    -0.000116748  4.285404732  0.000136143     0.000045253  0.233346746  0.108394950
    -1.960564103 -2.142273135  4.612587465     0.000096900 -0.000006886  0.216836046

  length of vectors
     3.985854256  4.285404736  5.450606288     0.272662482  0.257293939  0.216836068


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.658E+01 -.344E+02 0.118E+03   0.837E+01 0.369E+02 -.123E+03   -.170E+01 -.237E+01 0.487E+01
   -.675E+01 0.344E+02 -.118E+03   0.855E+01 -.369E+02 0.123E+03   -.170E+01 0.238E+01 -.486E+01
   -.673E+01 -.344E+02 -.118E+03   0.853E+01 0.369E+02 0.123E+03   -.170E+01 -.238E+01 -.487E+01
   -.658E+01 0.344E+02 0.118E+03   0.837E+01 -.369E+02 -.123E+03   -.170E+01 0.237E+01 0.486E+01
   -.976E+01 -.237E+02 0.616E+02   0.113E+02 0.260E+02 -.672E+02   -.154E+01 -.231E+01 0.536E+01
   -.989E+01 0.237E+02 -.616E+02   0.115E+02 -.260E+02 0.672E+02   -.155E+01 0.231E+01 -.536E+01
   -.989E+01 -.237E+02 -.616E+02   0.115E+02 0.260E+02 0.672E+02   -.155E+01 -.231E+01 -.536E+01
   -.977E+01 0.237E+02 0.616E+02   0.114E+02 -.261E+02 -.672E+02   -.154E+01 0.232E+01 0.536E+01
   0.123E+02 -.392E+02 0.128E+03   -.199E+02 0.502E+02 -.146E+03   0.706E+01 -.102E+02 0.162E+02
   0.122E+02 0.391E+02 -.128E+03   -.198E+02 -.501E+02 0.146E+03   0.704E+01 0.102E+02 -.162E+02
   0.122E+02 -.391E+02 -.128E+03   -.198E+02 0.501E+02 0.146E+03   0.705E+01 -.102E+02 -.162E+02
   0.123E+02 0.392E+02 0.128E+03   -.199E+02 -.501E+02 -.146E+03   0.706E+01 0.102E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.150E-02 -.220E-01   -.178E-13 0.711E-14 0.000E+00   0.152E+02 0.230E-02 0.204E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34139      1.71304      4.13695         0.024203      0.038115     -0.056781
      0.30966      0.32794      0.72202         0.023908     -0.035642      0.052055
      2.30251      1.71259      0.72130         0.025372      0.036355      0.052025
     -1.65151      0.32844      4.13813         0.024813     -0.038681     -0.056661
      0.62662      2.12861      3.16960        -0.008167     -0.050760      0.019278
      0.59635     -0.08804      1.68885        -0.005488      0.052032     -0.017716
      2.58919      2.12810      1.68833        -0.004295     -0.051272     -0.018493
      2.62006     -0.08769      3.16949        -0.010485      0.052062      0.015281
     -1.12035      1.66973      4.22656        -0.018243     -0.055667     -0.067197
      2.83376      0.37145      0.63156        -0.018054      0.054138      0.074451
      0.84070      1.66927      0.63301        -0.016044     -0.056742      0.073114
      0.87261      0.37182      4.22586        -0.017520      0.056063     -0.069356
 -----------------------------------------------------------------------------------
    total drift:                                0.003069      0.000669     -0.000063


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09155862 eV

  energy  without entropy=      -97.09155862  energy(sigma->0) =      -97.09155862
  enthalpy is  TOTEN    =       -97.09150945 eV   P V=        0.00004917

 d Force = 0.3464662E-03[ 0.147E-03, 0.546E-03]  d Energy = 0.1913966E-03 0.155E-03
 d Force =-0.1278361E+01[-0.128E+01,-0.128E+01]  d Ewald  =-0.3698890E+01 0.242E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1031: real time    0.1034


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0110
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0172: real time    0.0172
    ORTHCH:  cpu time    0.0143: real time    0.0143
    CHARGE:  cpu time    0.0690: real time    0.0692
 writing wavefunctions
     LOOP+:  cpu time 1432.5503: real time 1438.4274


--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0958
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.3454: real time   98.9359
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0690: real time    0.0692
    --------------------------------------------
      LOOP:  cpu time   98.5182: real time   99.1095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3517310E-02  (-0.2827556E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4440621 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.50177648
  Ewald energy   TEWEN  =     -1075.70753708
  -Hartree energ DENC   =      -732.93343254
  -exchange      EXHF   =        92.49784050
  -V(xc)+E(xc)   XCENC  =       120.81932480
  PAW double counting   =      3693.60665473    -3703.31428061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.65448228
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13627638 eV

  energy without entropy =      -95.13627638  energy(sigma->0) =      -95.13627638
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.5229: real time   98.7788
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0690: real time    0.0692
    --------------------------------------------
      LOOP:  cpu time   98.6933: real time   98.9497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1740129E-02  (-0.6761251E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4439281 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.50177648
  Ewald energy   TEWEN  =     -1075.70753708
  -Hartree energ DENC   =      -731.97414583
  -exchange      EXHF   =        92.47683486
  -V(xc)+E(xc)   XCENC  =       120.79185901
  PAW double counting   =      3695.35289510    -3705.05519525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.57236341
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13801651 eV

  energy without entropy =      -95.13801651  energy(sigma->0) =      -95.13801651
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0053: real time    0.0053
    TRIAL :  cpu time   98.4365: real time   98.8944
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0690: real time    0.0692
    --------------------------------------------
      LOOP:  cpu time   98.6072: real time   99.0656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3583352E-03  (-0.2701506E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443015 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.50177648
  Ewald energy   TEWEN  =     -1075.70753708
  -Hartree energ DENC   =      -731.61441969
  -exchange      EXHF   =        92.47136997
  -V(xc)+E(xc)   XCENC  =       120.78444143
  PAW double counting   =      3695.83880294    -3705.53976360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.92090490
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13837484 eV

  energy without entropy =      -95.13837484  energy(sigma->0) =      -95.13837484
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.4340: real time   98.8325
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0692: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   98.6045: real time   99.0034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1672986E-03  (-0.9100227E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4445123 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.50177648
  Ewald energy   TEWEN  =     -1075.70753708
  -Hartree energ DENC   =      -731.73299077
  -exchange      EXHF   =        92.47620324
  -V(xc)+E(xc)   XCENC  =       120.79059969
  PAW double counting   =      3695.68709870    -3705.38928701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.81226502
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13854214 eV

  energy without entropy =      -95.13854214  energy(sigma->0) =      -95.13854214
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   98.6001: real time   99.0318
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0692: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   98.7707: real time   99.2028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4474435E-04  (-0.2521161E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4444470 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.50177648
  Ewald energy   TEWEN  =     -1075.70753708
  -Hartree energ DENC   =      -731.87307746
  -exchange      EXHF   =        92.47964485
  -V(xc)+E(xc)   XCENC  =       120.79525573
  PAW double counting   =      3695.76102672    -3705.46400769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.67952807
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13858688 eV

  energy without entropy =      -95.13858688  energy(sigma->0) =      -95.13858688
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0057: real time    0.0057
    TRIAL :  cpu time   98.4009: real time   98.8299
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0690: real time    0.0691
    --------------------------------------------
      LOOP:  cpu time   98.5720: real time   99.0013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1407122E-04  (-0.1669527E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443122 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.50177648
  Ewald energy   TEWEN  =     -1075.70753708
  -Hartree energ DENC   =      -731.88646979
  -exchange      EXHF   =        92.47904150
  -V(xc)+E(xc)   XCENC  =       120.79476654
  PAW double counting   =      3696.08792250    -3705.79063294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.66532778
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13860096 eV

  energy without entropy =      -95.13860096  energy(sigma->0) =      -95.13860096
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0958
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.4205: real time   98.6855
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0689: real time    0.0692
    --------------------------------------------
      LOOP:  cpu time   98.5907: real time   98.8562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9887499E-05  (-0.6210261E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4442882 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.50177648
  Ewald energy   TEWEN  =     -1075.70753708
  -Hartree energ DENC   =      -731.83769708
  -exchange      EXHF   =        92.47718899
  -V(xc)+E(xc)   XCENC  =       120.79252782
  PAW double counting   =      3696.26057057    -3705.96275047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.71054969
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13861084 eV

  energy without entropy =      -95.13861084  energy(sigma->0) =      -95.13861084
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.4941: real time   98.9537
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0711: real time    0.0713
    --------------------------------------------
      LOOP:  cpu time   98.6666: real time   99.1266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3691870E-05  (-0.2709121E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443360 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.50177648
  Ewald energy   TEWEN  =     -1075.70753708
  -Hartree energ DENC   =      -731.81577372
  -exchange      EXHF   =        92.47657745
  -V(xc)+E(xc)   XCENC  =       120.79176723
  PAW double counting   =      3696.14537433    -3705.84746998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.73118886
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13861453 eV

  energy without entropy =      -95.13861453  energy(sigma->0) =      -95.13861453
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.0963
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.5081: real time   98.9097
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0689: real time    0.0690
    --------------------------------------------
      LOOP:  cpu time   98.6784: real time   99.0804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1732966E-05  (-0.1045519E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443736 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.50177648
  Ewald energy   TEWEN  =     -1075.70753708
  -Hartree energ DENC   =      -731.82215480
  -exchange      EXHF   =        92.47686110
  -V(xc)+E(xc)   XCENC  =       120.79212924
  PAW double counting   =      3695.97078525    -3705.67306942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.72526666
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13861627 eV

  energy without entropy =      -95.13861627  energy(sigma->0) =      -95.13861627
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.4306: real time   98.8694
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   97.7395: real time   98.1575
    CHARGE:  cpu time    0.0691: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time  196.3408: real time  197.1979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6363164E-06  (-0.3888594E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443802 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.50177648
  Ewald energy   TEWEN  =     -1075.70753708
  -Hartree energ DENC   =      -731.83035852
  -exchange      EXHF   =        92.47712599
  -V(xc)+E(xc)   XCENC  =       120.79247378
  PAW double counting   =      3695.88949920    -3705.59192290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.71753407
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13861690 eV

  energy without entropy =      -95.13861690  energy(sigma->0) =      -95.13861690
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8369


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.9590       2 -48.9596       3 -48.9594       4 -48.9591       5 -30.2903
       6 -30.2906       7 -30.2905       8 -30.2913       9 -60.7981      10 -60.7976
      11 -60.7979      12 -60.7978
 
 
 
 E-fermi :   3.4554     XC(G=0):  -8.4241     alpha+bet :-10.9118


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.9016      2.00000
      2     -16.1230      2.00000
      3     -15.4309      2.00000
      4     -15.2282      2.00000
      5     -11.7583      2.00000
      6      -9.9898      2.00000
      7      -9.2860      2.00000
      8      -7.6146      2.00000
      9      -7.1993      2.00000
     10      -6.2620      2.00000
     11      -5.5626      2.00000
     12      -4.9231      2.00000
     13      -4.3164      2.00000
     14      -3.5588      2.00000
     15      -2.2216      2.00000
     16      -1.4220      2.00000
     17       1.2622      2.00000
     18       2.1134      2.00000
     19       2.9393      2.00000
     20       3.0984      2.00000
     21      10.2996      0.00000
     22      11.0143      0.00000
     23      11.1978      0.00000
     24      12.3160      0.00000
     25      12.8672      0.00000
     26      12.8816      0.00000
     27      14.1640      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.4372      2.00000
      2     -16.9706      2.00000
      3     -15.8308      2.00000
      4     -15.2486      2.00000
      5     -11.1853      2.00000
      6     -10.6201      2.00000
      7      -9.5732      2.00000
      8      -7.1242      2.00000
      9      -6.6160      2.00000
     10      -5.0623      2.00000
     11      -4.8977      2.00000
     12      -4.4091      2.00000
     13      -4.1668      2.00000
     14      -3.7367      2.00000
     15      -2.9676      2.00000
     16      -2.1342      2.00000
     17       1.5575      2.00000
     18       1.5768      2.00000
     19       2.2219      2.00000
     20       2.6490      2.00000
     21      10.5204      0.00000
     22      11.8483      0.00000
     23      12.1759      0.00000
     24      12.2804      0.00000
     25      13.1250      0.00000
     26      13.1750      0.00000
     27      13.6705      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.0767      2.00000
      2     -19.0763      2.00000
      3     -15.2464      2.00000
      4     -15.2454      2.00000
      5     -11.8411      2.00000
      6     -11.8397      2.00000
      7      -6.7641      2.00000
      8      -6.7625      2.00000
      9      -5.9880      2.00000
     10      -5.9874      2.00000
     11      -4.8195      2.00000
     12      -4.8195      2.00000
     13      -3.1494      2.00000
     14      -3.1482      2.00000
     15      -2.9238      2.00000
     16      -2.9233      2.00000
     17       1.0674      2.00000
     18       1.0701      2.00000
     19       2.0363      2.00000
     20       2.0372      2.00000
     21      11.3492      0.00000
     22      11.3500      0.00000
     23      11.7755      0.00000
     24      11.7762      0.00000
     25      13.5027      0.00000
     26      13.5028      0.00000
     27      13.9384      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.5270      2.00000
      2     -17.7734      2.00000
      3     -14.9468      2.00000
      4     -14.2266      2.00000
      5     -11.6488      2.00000
      6     -11.2242      2.00000
      7      -7.8806      2.00000
      8      -7.7058      2.00000
      9      -7.5993      2.00000
     10      -6.5439      2.00000
     11      -5.5238      2.00000
     12      -4.0257      2.00000
     13      -3.9023      2.00000
     14      -3.0546      2.00000
     15      -2.9715      2.00000
     16      -1.4101      2.00000
     17       0.9529      2.00000
     18       1.9892      2.00000
     19       2.4716      2.00000
     20       2.7229      2.00000
     21       9.7092      0.00000
     22      11.1210      0.00000
     23      11.9451      0.00000
     24      12.2667      0.00000
     25      12.5759      0.00000
     26      13.1497      0.00000
     27      13.5638      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0551      2.00000
      2     -17.3902      2.00000
      3     -16.6609      2.00000
      4     -14.8193      2.00000
      5     -11.6129      2.00000
      6      -9.7475      2.00000
      7      -9.1034      2.00000
      8      -6.9961      2.00000
      9      -6.4958      2.00000
     10      -5.7647      2.00000
     11      -5.5364      2.00000
     12      -3.9441      2.00000
     13      -3.7856      2.00000
     14      -3.1441      2.00000
     15      -2.8845      2.00000
     16      -1.9197      2.00000
     17       0.9068      2.00000
     18       1.5125      2.00000
     19       1.6379      2.00000
     20       2.4590      2.00000
     21      10.1573      0.00000
     22      11.3389      0.00000
     23      11.9787      0.00000
     24      12.5986      0.00000
     25      12.8099      0.00000
     26      13.3640      0.00000
     27      13.8257      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.7420      2.00000
      2     -18.7072      2.00000
      3     -16.2667      2.00000
      4     -16.2283      2.00000
      5     -10.8837      2.00000
      6     -10.7518      2.00000
      7      -7.6603      2.00000
      8      -7.5131      2.00000
      9      -5.4732      2.00000
     10      -5.1909      2.00000
     11      -4.6258      2.00000
     12      -4.4439      2.00000
     13      -3.1769      2.00000
     14      -3.1446      2.00000
     15      -3.0518      2.00000
     16      -2.9039      2.00000
     17       0.7704      2.00000
     18       1.1451      2.00000
     19       1.2129      2.00000
     20       1.8472      2.00000
     21      11.0561      0.00000
     22      11.1373      0.00000
     23      11.8378      0.00000
     24      12.1687      0.00000
     25      13.1122      0.00000
     26      13.5734      0.00000
     27      14.1495      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0814      2.00000
      2     -17.3574      2.00000
      3     -16.6397      2.00000
      4     -14.8180      2.00000
      5     -11.5376      2.00000
      6      -9.8068      2.00000
      7      -9.1539      2.00000
      8      -7.1298      2.00000
      9      -6.3430      2.00000
     10      -5.8264      2.00000
     11      -5.4753      2.00000
     12      -4.0286      2.00000
     13      -3.8179      2.00000
     14      -3.3131      2.00000
     15      -2.8763      2.00000
     16      -1.9672      2.00000
     17       1.2855      2.00000
     18       1.6056      2.00000
     19       1.9864      2.00000
     20       2.0396      2.00000
     21       9.9080      0.00000
     22      11.7270      0.00000
     23      11.8874      0.00000
     24      12.8668      0.00000
     25      12.9021      0.00000
     26      13.4747      0.00000
     27      13.8287      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.4620      2.00000
      2     -19.4176      2.00000
      3     -14.2760      2.00000
      4     -14.2545      2.00000
      5     -11.6009      2.00000
      6     -11.5794      2.00000
      7      -8.3493      2.00000
      8      -8.1786      2.00000
      9      -6.1971      2.00000
     10      -5.9954      2.00000
     11      -4.9898      2.00000
     12      -4.9308      2.00000
     13      -3.8261      2.00000
     14      -3.2154      2.00000
     15      -2.0128      2.00000
     16      -1.7969      2.00000
     17       1.0171      2.00000
     18       1.3106      2.00000
     19       2.0057      2.00000
     20       2.3410      2.00000
     21      10.2171      0.00000
     22      11.3380      0.00000
     23      12.0541      0.00000
     24      12.2073      0.00000
     25      12.6969      0.00000
     26      12.9766      0.00000
     27      14.2626      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.0239      2.00000
      2     -18.9741      2.00000
      3     -15.7825      2.00000
      4     -15.7495      2.00000
      5     -10.7199      2.00000
      6     -10.5455      2.00000
      7      -7.4503      2.00000
      8      -7.3385      2.00000
      9      -6.7611      2.00000
     10      -6.6789      2.00000
     11      -4.6299      2.00000
     12      -4.4172      2.00000
     13      -3.6107      2.00000
     14      -3.0625      2.00000
     15      -2.0999      2.00000
     16      -2.0449      2.00000
     17       0.7556      2.00000
     18       0.9697      2.00000
     19       1.3896      2.00000
     20       2.0141      2.00000
     21      10.5680      0.00000
     22      11.1535      0.00000
     23      11.6082      0.00000
     24      12.4590      0.00000
     25      13.0414      0.00000
     26      13.4500      0.00000
     27      14.0315      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.7387      2.00000
      2     -17.7378      2.00000
      3     -17.6887      2.00000
      4     -17.6883      2.00000
      5      -9.2982      2.00000
      6      -9.2902      2.00000
      7      -9.0316      2.00000
      8      -9.0249      2.00000
      9      -4.3824      2.00000
     10      -4.3772      2.00000
     11      -4.2413      2.00000
     12      -4.2381      2.00000
     13      -3.2755      2.00000
     14      -3.2623      2.00000
     15      -3.2143      2.00000
     16      -3.2011      2.00000
     17       0.4447      2.00000
     18       0.4525      2.00000
     19       1.2319      2.00000
     20       1.2374      2.00000
     21      11.5846      0.00000
     22      11.5943      0.00000
     23      12.0815      0.00000
     24      12.0860      0.00000
     25      13.1158      0.00000
     26      13.1436      0.00000
     27      13.5804      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.8743      2.00000
      2     -16.1928      2.00000
      3     -15.4482      2.00000
      4     -15.2456      2.00000
      5     -11.7581      2.00000
      6      -9.9377      2.00000
      7      -9.4360      2.00000
      8      -7.7713      2.00000
      9      -6.7851      2.00000
     10      -6.2288      2.00000
     11      -5.3533      2.00000
     12      -5.1506      2.00000
     13      -3.9411      2.00000
     14      -3.5289      2.00000
     15      -2.2891      2.00000
     16      -1.4668      2.00000
     17       0.9783      2.00000
     18       2.0765      2.00000
     19       2.5527      2.00000
     20       3.3395      2.00000
     21      10.3162      0.00000
     22      10.7180      0.00000
     23      11.0771      0.00000
     24      11.3278      0.00000
     25      12.4030      0.00000
     26      12.8297      0.00000
     27      14.9371      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3992      2.00000
      2     -17.0000      2.00000
      3     -15.9190      2.00000
      4     -15.2621      2.00000
      5     -11.1039      2.00000
      6     -10.6793      2.00000
      7      -9.5476      2.00000
      8      -7.4352      2.00000
      9      -6.2041      2.00000
     10      -4.9414      2.00000
     11      -4.8104      2.00000
     12      -4.3200      2.00000
     13      -3.9887      2.00000
     14      -3.8876      2.00000
     15      -3.0320      2.00000
     16      -1.8783      2.00000
     17       1.0160      2.00000
     18       1.5918      2.00000
     19       1.7220      2.00000
     20       2.9986      2.00000
     21      10.3172      0.00000
     22      11.0732      0.00000
     23      12.0228      0.00000
     24      12.3739      0.00000
     25      12.8151      0.00000
     26      12.8791      0.00000
     27      14.1275      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.1003      2.00000
      2     -19.0510      2.00000
      3     -15.2770      2.00000
      4     -15.2179      2.00000
      5     -11.8794      2.00000
      6     -11.8034      2.00000
      7      -6.7653      2.00000
      8      -6.7250      2.00000
      9      -6.2474      2.00000
     10      -5.6816      2.00000
     11      -5.0533      2.00000
     12      -4.6587      2.00000
     13      -3.1523      2.00000
     14      -3.1406      2.00000
     15      -2.9745      2.00000
     16      -2.8755      2.00000
     17       0.7907      2.00000
     18       1.4978      2.00000
     19       1.5671      2.00000
     20       2.4068      2.00000
     21      10.7731      0.00000
     22      11.6821      0.00000
     23      11.7110      0.00000
     24      11.9263      0.00000
     25      13.4128      0.00000
     26      13.5615      0.00000
     27      13.7604      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4367      2.00000
      2     -16.9695      2.00000
      3     -15.8319      2.00000
      4     -15.2492      2.00000
      5     -11.1888      2.00000
      6     -10.6227      2.00000
      7      -9.5728      2.00000
      8      -7.1313      2.00000
      9      -6.6054      2.00000
     10      -5.0497      2.00000
     11      -4.9048      2.00000
     12      -4.4020      2.00000
     13      -4.1720      2.00000
     14      -3.7376      2.00000
     15      -2.9654      2.00000
     16      -2.1320      2.00000
     17       1.5527      2.00000
     18       1.5800      2.00000
     19       2.2385      2.00000
     20       2.6339      2.00000
     21      10.5200      0.00000
     22      11.8299      0.00000
     23      12.1544      0.00000
     24      12.2826      0.00000
     25      13.1229      0.00000
     26      13.1654      0.00000
     27      13.6488      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4879      2.00000
      2     -17.8233      2.00000
      3     -14.9696      2.00000
      4     -14.2851      2.00000
      5     -11.6253      2.00000
      6     -11.2957      2.00000
      7      -7.8744      2.00000
      8      -7.6106      2.00000
      9      -7.4614      2.00000
     10      -6.7221      2.00000
     11      -4.9802      2.00000
     12      -4.0906      2.00000
     13      -3.8623      2.00000
     14      -3.1638      2.00000
     15      -2.9610      2.00000
     16      -1.3541      2.00000
     17       0.6495      2.00000
     18       1.8918      2.00000
     19       2.0851      2.00000
     20       3.0391      2.00000
     21      10.0819      0.00000
     22      10.8185      0.00000
     23      11.3395      0.00000
     24      11.7471      0.00000
     25      12.3058      0.00000
     26      13.1106      0.00000
     27      14.2535      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0275      2.00000
      2     -17.4243      2.00000
      3     -16.6803      2.00000
      4     -14.8236      2.00000
      5     -11.6888      2.00000
      6      -9.6882      2.00000
      7      -9.0549      2.00000
      8      -6.7415      2.00000
      9      -6.7130      2.00000
     10      -5.7229      2.00000
     11      -5.6246      2.00000
     12      -3.8139      2.00000
     13      -3.7861      2.00000
     14      -2.9740      2.00000
     15      -2.9151      2.00000
     16      -1.8617      2.00000
     17       0.5605      2.00000
     18       1.2214      2.00000
     19       1.6979      2.00000
     20       2.7047      2.00000
     21      10.3100      0.00000
     22      11.3711      0.00000
     23      11.5538      0.00000
     24      12.0887      0.00000
     25      12.9780      0.00000
     26      13.1364      0.00000
     27      13.9032      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.7411      2.00000
      2     -18.7063      2.00000
      3     -16.2678      2.00000
      4     -16.2293      2.00000
      5     -10.8879      2.00000
      6     -10.7562      2.00000
      7      -7.6523      2.00000
      8      -7.5046      2.00000
      9      -5.4814      2.00000
     10      -5.2043      2.00000
     11      -4.6185      2.00000
     12      -4.4415      2.00000
     13      -3.1767      2.00000
     14      -3.1429      2.00000
     15      -3.0451      2.00000
     16      -2.8959      2.00000
     17       0.7793      2.00000
     18       1.1448      2.00000
     19       1.2093      2.00000
     20       1.8335      2.00000
     21      11.0469      0.00000
     22      11.1413      0.00000
     23      11.8423      0.00000
     24      12.1749      0.00000
     25      13.0944      0.00000
     26      13.5775      0.00000
     27      14.1510      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0544      2.00000
      2     -17.3910      2.00000
      3     -16.6594      2.00000
      4     -14.8209      2.00000
      5     -11.6171      2.00000
      6      -9.7454      2.00000
      7      -9.1100      2.00000
      8      -6.9902      2.00000
      9      -6.4986      2.00000
     10      -5.7520      2.00000
     11      -5.5376      2.00000
     12      -3.9402      2.00000
     13      -3.7953      2.00000
     14      -3.1393      2.00000
     15      -2.8837      2.00000
     16      -1.9149      2.00000
     17       0.8993      2.00000
     18       1.5160      2.00000
     19       1.6561      2.00000
     20       2.4392      2.00000
     21      10.1627      0.00000
     22      11.3292      0.00000
     23      11.9713      0.00000
     24      12.5885      0.00000
     25      12.7928      0.00000
     26      13.3899      0.00000
     27      13.8259      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.4685      2.00000
      2     -19.4108      2.00000
      3     -14.2715      2.00000
      4     -14.2597      2.00000
      5     -11.6660      2.00000
      6     -11.5140      2.00000
      7      -8.3624      2.00000
      8      -8.1478      2.00000
      9      -6.1745      2.00000
     10      -6.0495      2.00000
     11      -5.0444      2.00000
     12      -4.8439      2.00000
     13      -3.8678      2.00000
     14      -3.2194      2.00000
     15      -2.0611      2.00000
     16      -1.7324      2.00000
     17       1.2059      2.00000
     18       1.2380      2.00000
     19       1.7738      2.00000
     20       2.4948      2.00000
     21      10.1475      0.00000
     22      11.5073      0.00000
     23      11.8001      0.00000
     24      12.3025      0.00000
     25      12.4334      0.00000
     26      13.2639      0.00000
     27      13.9996      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0239      2.00000
      2     -18.9740      2.00000
      3     -15.7824      2.00000
      4     -15.7496      2.00000
      5     -10.7229      2.00000
      6     -10.5424      2.00000
      7      -7.4451      2.00000
      8      -7.3437      2.00000
      9      -6.7603      2.00000
     10      -6.6800      2.00000
     11      -4.6329      2.00000
     12      -4.4113      2.00000
     13      -3.6170      2.00000
     14      -3.0592      2.00000
     15      -2.0973      2.00000
     16      -2.0473      2.00000
     17       0.7507      2.00000
     18       0.9768      2.00000
     19       1.3972      2.00000
     20       2.0041      2.00000
     21      10.5666      0.00000
     22      11.1589      0.00000
     23      11.6015      0.00000
     24      12.4615      0.00000
     25      13.0347      0.00000
     26      13.4545      0.00000
     27      14.0535      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.7330      2.00000
      2     -17.7327      2.00000
      3     -17.6942      2.00000
      4     -17.6939      2.00000
      5      -9.1905      2.00000
      6      -9.1901      2.00000
      7      -9.1384      2.00000
      8      -9.1383      2.00000
      9      -4.3776      2.00000
     10      -4.3773      2.00000
     11      -4.2384      2.00000
     12      -4.2381      2.00000
     13      -3.2487      2.00000
     14      -3.2479      2.00000
     15      -3.2257      2.00000
     16      -3.2251      2.00000
     17       0.7004      2.00000
     18       0.7009      2.00000
     19       0.9538      2.00000
     20       0.9544      2.00000
     21      11.6876      0.00000
     22      11.6883      0.00000
     23      12.0844      0.00000
     24      12.0846      0.00000
     25      13.3064      0.00000
     26      13.3067      0.00000
     27      13.4513      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0240      2.00000
      2     -18.9740      2.00000
      3     -15.7821      2.00000
      4     -15.7498      2.00000
      5     -10.7228      2.00000
      6     -10.5423      2.00000
      7      -7.4453      2.00000
      8      -7.3436      2.00000
      9      -6.7602      2.00000
     10      -6.6801      2.00000
     11      -4.6332      2.00000
     12      -4.4110      2.00000
     13      -3.6169      2.00000
     14      -3.0597      2.00000
     15      -2.0975      2.00000
     16      -2.0469      2.00000
     17       0.7507      2.00000
     18       0.9770      2.00000
     19       1.3979      2.00000
     20       2.0035      2.00000
     21      10.5671      0.00000
     22      11.1587      0.00000
     23      11.6011      0.00000
     24      12.4620      0.00000
     25      13.0355      0.00000
     26      13.4537      0.00000
     27      14.0344      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5270      2.00000
      2     -17.7734      2.00000
      3     -14.9468      2.00000
      4     -14.2266      2.00000
      5     -11.6488      2.00000
      6     -11.2242      2.00000
      7      -7.8810      2.00000
      8      -7.7057      2.00000
      9      -7.5991      2.00000
     10      -6.5439      2.00000
     11      -5.5236      2.00000
     12      -4.0256      2.00000
     13      -3.9023      2.00000
     14      -3.0547      2.00000
     15      -2.9712      2.00000
     16      -1.4100      2.00000
     17       0.9532      2.00000
     18       1.9890      2.00000
     19       2.4715      2.00000
     20       2.7227      2.00000
     21       9.7092      0.00000
     22      11.1212      0.00000
     23      11.9453      0.00000
     24      12.2666      0.00000
     25      12.5759      0.00000
     26      13.1478      0.00000
     27      13.5636      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0551      2.00000
      2     -17.3901      2.00000
      3     -16.6609      2.00000
      4     -14.8195      2.00000
      5     -11.6132      2.00000
      6      -9.7476      2.00000
      7      -9.1028      2.00000
      8      -6.9960      2.00000
      9      -6.4957      2.00000
     10      -5.7645      2.00000
     11      -5.5368      2.00000
     12      -3.9448      2.00000
     13      -3.7857      2.00000
     14      -3.1437      2.00000
     15      -2.8846      2.00000
     16      -1.9191      2.00000
     17       0.9078      2.00000
     18       1.5118      2.00000
     19       1.6382      2.00000
     20       2.4583      2.00000
     21      10.1575      0.00000
     22      11.3392      0.00000
     23      11.9787      0.00000
     24      12.5987      0.00000
     25      12.8091      0.00000
     26      13.3632      0.00000
     27      13.8248      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.7420      2.00000
      2     -18.7073      2.00000
      3     -16.2667      2.00000
      4     -16.2283      2.00000
      5     -10.8841      2.00000
      6     -10.7513      2.00000
      7      -7.6597      2.00000
      8      -7.5137      2.00000
      9      -5.4734      2.00000
     10      -5.1908      2.00000
     11      -4.6260      2.00000
     12      -4.4436      2.00000
     13      -3.1767      2.00000
     14      -3.1440      2.00000
     15      -3.0519      2.00000
     16      -2.9046      2.00000
     17       0.7708      2.00000
     18       1.1450      2.00000
     19       1.2134      2.00000
     20       1.8463      2.00000
     21      11.0559      0.00000
     22      11.1371      0.00000
     23      11.8377      0.00000
     24      12.1692      0.00000
     25      13.1127      0.00000
     26      13.5734      0.00000
     27      14.1493      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0813      2.00000
      2     -17.3575      2.00000
      3     -16.6398      2.00000
      4     -14.8179      2.00000
      5     -11.5374      2.00000
      6      -9.8067      2.00000
      7      -9.1544      2.00000
      8      -7.1299      2.00000
      9      -6.3434      2.00000
     10      -5.8267      2.00000
     11      -5.4743      2.00000
     12      -4.0274      2.00000
     13      -3.8179      2.00000
     14      -3.3137      2.00000
     15      -2.8767      2.00000
     16      -1.9676      2.00000
     17       1.2851      2.00000
     18       1.6061      2.00000
     19       1.9868      2.00000
     20       2.0392      2.00000
     21       9.9078      0.00000
     22      11.7265      0.00000
     23      11.8871      0.00000
     24      12.8678      0.00000
     25      12.9033      0.00000
     26      13.4747      0.00000
     27      13.8281      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.8463      2.00000
      2     -16.2629      2.00000
      3     -15.4652      2.00000
      4     -15.2627      2.00000
      5     -11.7584      2.00000
      6      -9.8853      2.00000
      7      -9.5651      2.00000
      8      -7.8338      2.00000
      9      -6.4604      2.00000
     10      -6.1944      2.00000
     11      -5.3169      2.00000
     12      -5.1142      2.00000
     13      -3.6625      2.00000
     14      -3.4944      2.00000
     15      -2.3959      2.00000
     16      -1.5158      2.00000
     17       0.7369      2.00000
     18       2.1510      2.00000
     19       2.3364      2.00000
     20       3.2758      2.00000
     21      10.1911      0.00000
     22      10.4205      0.00000
     23      10.7872      0.00000
     24      11.2651      0.00000
     25      11.8650      0.00000
     26      12.7550      0.00000
     27      15.2790      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3987      2.00000
      2     -16.9990      2.00000
      3     -15.9201      2.00000
      4     -15.2627      2.00000
      5     -11.1074      2.00000
      6     -10.6817      2.00000
      7      -9.5472      2.00000
      8      -7.4372      2.00000
      9      -6.1987      2.00000
     10      -4.9353      2.00000
     11      -4.8082      2.00000
     12      -4.3111      2.00000
     13      -3.9978      2.00000
     14      -3.8903      2.00000
     15      -3.0292      2.00000
     16      -1.8761      2.00000
     17       1.0111      2.00000
     18       1.6074      2.00000
     19       1.7250      2.00000
     20       2.9841      2.00000
     21      10.3103      0.00000
     22      11.0678      0.00000
     23      12.0155      0.00000
     24      12.3637      0.00000
     25      12.8082      0.00000
     26      12.8794      0.00000
     27      14.1046      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.0755      2.00000
      2     -19.0751      2.00000
      3     -15.2483      2.00000
      4     -15.2473      2.00000
      5     -11.8451      2.00000
      6     -11.8438      2.00000
      7      -6.7514      2.00000
      8      -6.7496      2.00000
      9      -6.0043      2.00000
     10      -6.0030      2.00000
     11      -4.8112      2.00000
     12      -4.8111      2.00000
     13      -3.1386      2.00000
     14      -3.1377      2.00000
     15      -2.9260      2.00000
     16      -2.9255      2.00000
     17       1.0826      2.00000
     18       1.0856      2.00000
     19       2.0185      2.00000
     20       2.0192      2.00000
     21      11.3274      0.00000
     22      11.3287      0.00000
     23      11.7724      0.00000
     24      11.7732      0.00000
     25      13.4929      0.00000
     26      13.4935      0.00000
     27      13.9273      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4879      2.00000
      2     -17.8233      2.00000
      3     -14.9696      2.00000
      4     -14.2851      2.00000
      5     -11.6253      2.00000
      6     -11.2957      2.00000
      7      -7.8747      2.00000
      8      -7.6107      2.00000
      9      -7.4611      2.00000
     10      -6.7220      2.00000
     11      -4.9800      2.00000
     12      -4.0906      2.00000
     13      -3.8623      2.00000
     14      -3.1638      2.00000
     15      -2.9609      2.00000
     16      -1.3540      2.00000
     17       0.6496      2.00000
     18       1.8916      2.00000
     19       2.0851      2.00000
     20       3.0388      2.00000
     21      10.0818      0.00000
     22      10.8182      0.00000
     23      11.3396      0.00000
     24      11.7480      0.00000
     25      12.3053      0.00000
     26      13.1104      0.00000
     27      14.2520      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.0544      2.00000
      2     -17.3911      2.00000
      3     -16.6595      2.00000
      4     -14.8208      2.00000
      5     -11.6169      2.00000
      6      -9.7454      2.00000
      7      -9.1105      2.00000
      8      -6.9903      2.00000
      9      -6.4989      2.00000
     10      -5.7523      2.00000
     11      -5.5366      2.00000
     12      -3.9392      2.00000
     13      -3.7951      2.00000
     14      -3.1391      2.00000
     15      -2.8842      2.00000
     16      -1.9154      2.00000
     17       0.8992      2.00000
     18       1.5163      2.00000
     19       1.6555      2.00000
     20       2.4394      2.00000
     21      10.1624      0.00000
     22      11.3287      0.00000
     23      11.9719      0.00000
     24      12.5894      0.00000
     25      12.7932      0.00000
     26      13.3892      0.00000
     27      13.8266      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.7411      2.00000
      2     -18.7064      2.00000
      3     -16.2677      2.00000
      4     -16.2293      2.00000
      5     -10.8883      2.00000
      6     -10.7558      2.00000
      7      -7.6519      2.00000
      8      -7.5050      2.00000
      9      -5.4816      2.00000
     10      -5.2042      2.00000
     11      -4.6187      2.00000
     12      -4.4412      2.00000
     13      -3.1764      2.00000
     14      -3.1423      2.00000
     15      -3.0454      2.00000
     16      -2.8964      2.00000
     17       0.7796      2.00000
     18       1.1456      2.00000
     19       1.2086      2.00000
     20       1.8330      2.00000
     21      11.0467      0.00000
     22      11.1411      0.00000
     23      11.8425      0.00000
     24      12.1753      0.00000
     25      13.0948      0.00000
     26      13.5772      0.00000
     27      14.1521      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.0275      2.00000
      2     -17.4242      2.00000
      3     -16.6802      2.00000
      4     -14.8237      2.00000
      5     -11.6890      2.00000
      6      -9.6883      2.00000
      7      -9.0543      2.00000
      8      -6.7415      2.00000
      9      -6.7129      2.00000
     10      -5.7227      2.00000
     11      -5.6252      2.00000
     12      -3.8146      2.00000
     13      -3.7861      2.00000
     14      -2.9741      2.00000
     15      -2.9151      2.00000
     16      -1.8610      2.00000
     17       0.5612      2.00000
     18       1.2214      2.00000
     19       1.6978      2.00000
     20       2.7042      2.00000
     21      10.3106      0.00000
     22      11.3705      0.00000
     23      11.5537      0.00000
     24      12.0887      0.00000
     25      12.9769      0.00000
     26      13.1363      0.00000
     27      13.9042      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.4618      2.00000
      2     -19.4177      2.00000
      3     -14.2765      2.00000
      4     -14.2541      2.00000
      5     -11.6006      2.00000
      6     -11.5799      2.00000
      7      -8.3499      2.00000
      8      -8.1783      2.00000
      9      -6.1969      2.00000
     10      -5.9952      2.00000
     11      -4.9900      2.00000
     12      -4.9305      2.00000
     13      -3.8259      2.00000
     14      -3.2156      2.00000
     15      -2.0121      2.00000
     16      -1.7973      2.00000
     17       1.0179      2.00000
     18       1.3100      2.00000
     19       2.0050      2.00000
     20       2.3412      2.00000
     21      10.2169      0.00000
     22      11.3376      0.00000
     23      12.0537      0.00000
     24      12.2084      0.00000
     25      12.6970      0.00000
     26      12.9756      0.00000
     27      14.2620      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.0237      2.00000
      2     -18.9742      2.00000
      3     -15.7825      2.00000
      4     -15.7494      2.00000
      5     -10.7200      2.00000
      6     -10.5455      2.00000
      7      -7.4504      2.00000
      8      -7.3383      2.00000
      9      -6.7610      2.00000
     10      -6.6789      2.00000
     11      -4.6305      2.00000
     12      -4.4166      2.00000
     13      -3.6102      2.00000
     14      -3.0630      2.00000
     15      -2.0997      2.00000
     16      -2.0449      2.00000
     17       0.7566      2.00000
     18       0.9691      2.00000
     19       1.3897      2.00000
     20       2.0134      2.00000
     21      10.5683      0.00000
     22      11.1532      0.00000
     23      11.6080      0.00000
     24      12.4598      0.00000
     25      13.0423      0.00000
     26      13.4485      0.00000
     27      14.0334      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.7385      2.00000
      2     -17.7378      2.00000
      3     -17.6886      2.00000
      4     -17.6886      2.00000
      5      -9.2980      2.00000
      6      -9.2905      2.00000
      7      -9.0315      2.00000
      8      -9.0250      2.00000
      9      -4.3820      2.00000
     10      -4.3767      2.00000
     11      -4.2419      2.00000
     12      -4.2389      2.00000
     13      -3.2753      2.00000
     14      -3.2618      2.00000
     15      -3.2146      2.00000
     16      -3.2011      2.00000
     17       0.4458      2.00000
     18       0.4533      2.00000
     19       1.2311      2.00000
     20       1.2363      2.00000
     21      11.5844      0.00000
     22      11.5945      0.00000
     23      12.0813      0.00000
     24      12.0860      0.00000
     25      13.1162      0.00000
     26      13.1426      0.00000
     27      13.5927      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.606  12.761  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.761  16.951  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.951  -0.001   0.001   7.758   0.003  -0.002
  0.006   0.007  -0.001  -3.948  -0.000   0.003   7.751   0.001
 -0.002  -0.003   0.001  -0.000  -3.952  -0.002   0.001   7.759
  0.008   0.010   7.758   0.003  -0.002 -17.336  -0.007   0.003
 -0.017  -0.022   0.003   7.751   0.001  -0.007 -17.322  -0.004
  0.006   0.008  -0.002   0.001   7.759   0.003  -0.004 -17.339
 total augmentation occupancy for first ion, spin component:           1
  7.309  -3.231  -0.091   0.089  -0.007  -0.025   0.033  -0.007
 -3.231   1.523   0.094  -0.138   0.035   0.017  -0.025   0.006
 -0.091   0.094   1.527  -0.076   0.011   0.139   0.004  -0.003
  0.089  -0.138  -0.076   1.625  -0.054   0.004   0.130   0.002
 -0.007   0.035   0.011  -0.054   1.493  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.033  -0.025   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0034
    FORHF :  cpu time  149.8941: real time  150.4719
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.1161: real time    0.1165
    FORCOR:  cpu time    0.0982: real time    0.0984
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.95329

 E6    (eV) :    -1.0326
 E8    (eV) :    -0.9207
 % E8        : 47.13
    FORVDW:  cpu time    0.1408: real time    0.1415

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    90.50178    90.50178    90.50178
  Ewald     192.24132    18.05546 -1286.00661    -0.03399     0.05867    -0.74635
  Hartree   596.95780   497.86925  -362.99596    -0.00555     0.03293    -0.46449
  E(xc)    -131.25291  -131.45308  -132.23915    -0.00031     0.00013     0.00014
  Local   -1313.23409 -1049.55399  1074.50279     0.03229    -0.08698     1.17569
  n-local   -71.44105   -74.58374   -82.99537    -0.00035     0.00045    -0.00576
  augment     2.50006     2.90854     4.28489     0.00020    -0.00017     0.00072
  Kinetic   672.72972   685.44406   734.20100     0.01029    -0.00656     0.03409
  Fock      -37.05710   -37.23108   -37.47030     0.00014    -0.00005     0.00024
  vdW        -1.96251    -1.99474    -1.86509    -0.00000    -0.00001    -0.00036
  -------------------------------------------------------------------------------------
  Total      -0.01697    -0.03756    -0.08201     0.00273    -0.00158    -0.00607
  in kB      -0.34548    -0.76449    -1.66934     0.05565    -0.03219    -0.12357
  external pressure =       -0.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.71
      direct lattice vectors                 reciprocal lattice vectors
     3.985679301  0.000050995 -0.001864399     0.250948193  0.000003672  0.106746956
    -0.000120447  4.285453950  0.000135746     0.000047757  0.233344073  0.108477298
    -1.960574212 -2.142296363  4.609128378     0.000101507 -0.000006871  0.217000745

  length of vectors
     3.985679737  4.285453954  5.447692112     0.272708467  0.257326219  0.217000769


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.658E+01 -.345E+02 0.118E+03   0.837E+01 0.370E+02 -.123E+03   -.170E+01 -.238E+01 0.488E+01
   -.676E+01 0.345E+02 -.118E+03   0.855E+01 -.370E+02 0.123E+03   -.170E+01 0.238E+01 -.487E+01
   -.673E+01 -.345E+02 -.118E+03   0.853E+01 0.370E+02 0.123E+03   -.170E+01 -.238E+01 -.488E+01
   -.658E+01 0.344E+02 0.118E+03   0.837E+01 -.370E+02 -.123E+03   -.170E+01 0.238E+01 0.488E+01
   -.975E+01 -.237E+02 0.615E+02   0.113E+02 0.261E+02 -.671E+02   -.154E+01 -.231E+01 0.537E+01
   -.988E+01 0.237E+02 -.616E+02   0.115E+02 -.261E+02 0.671E+02   -.155E+01 0.231E+01 -.536E+01
   -.988E+01 -.237E+02 -.615E+02   0.115E+02 0.260E+02 0.671E+02   -.155E+01 -.231E+01 -.536E+01
   -.976E+01 0.237E+02 0.615E+02   0.114E+02 -.261E+02 -.671E+02   -.154E+01 0.232E+01 0.537E+01
   0.123E+02 -.392E+02 0.128E+03   -.199E+02 0.502E+02 -.146E+03   0.706E+01 -.102E+02 0.162E+02
   0.122E+02 0.391E+02 -.128E+03   -.198E+02 -.501E+02 0.146E+03   0.704E+01 0.102E+02 -.161E+02
   0.122E+02 -.391E+02 -.128E+03   -.198E+02 0.501E+02 0.146E+03   0.705E+01 -.102E+02 -.162E+02
   0.123E+02 0.392E+02 0.128E+03   -.199E+02 -.501E+02 -.146E+03   0.706E+01 0.102E+02 0.161E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.159E-02 -.214E-01   0.711E-14 -.711E-14 0.568E-13   0.152E+02 0.151E-02 0.199E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34139      1.71329      4.13299         0.019320      0.031158     -0.036793
      0.30977      0.32776      0.72221         0.019455     -0.029508      0.034213
      2.30255      1.71283      0.72147         0.020722      0.029833      0.033767
     -1.65142      0.32825      4.13428         0.020059     -0.031846     -0.037311
      0.62620      2.12817      3.16559        -0.004515     -0.043701      0.014594
      0.59613     -0.08766      1.68906        -0.002538      0.045946     -0.013373
      2.58895      2.12767      1.68855        -0.001417     -0.044526     -0.014254
      2.61962     -0.08731      3.16557        -0.007231      0.045696      0.010124
     -1.12034      1.66943      4.22322        -0.016185     -0.049061     -0.069142
      2.83373      0.37182      0.63113        -0.016901      0.046811      0.076270
      0.84076      1.66897      0.63272        -0.015140     -0.049499      0.073403
      0.87254      0.37219      4.22251        -0.015627      0.048696     -0.071497
 -----------------------------------------------------------------------------------
    total drift:                               -0.000879     -0.000343     -0.000085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09190602 eV

  energy  without entropy=      -97.09190602  energy(sigma->0) =      -97.09190602
  enthalpy is  TOTEN    =       -97.09185689 eV   P V=        0.00004913

 d Force = 0.2769343E-03[ 0.247E-03, 0.307E-03]  d Energy = 0.3474370E-03-0.705E-04
 d Force = 0.7796134E+00[ 0.779E+00, 0.780E+00]  d Ewald  = 0.1748901E+01-0.969E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1035: real time    0.1037


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000347  1 .order   -0.000351   -0.000391   -0.000310
  (g-gl).g = 0.798E-03      g.g   = 0.647E-03  gl.gl    = 0.325E-03
 g(Force)  = 0.634E-03   g(Stress)= 0.129E-04 ortho     = 0.155E-04
 gamma     =   2.45943
 trial     =   0.57085
 opt step  =   2.28340  (harmonic =   2.74768) maximal distance =0.00620993
 next E    =   -97.092451   (d E  =  -0.00094)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0104: real time    0.0111
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0143: real time    0.0144
    CHARGE:  cpu time    0.0693: real time    0.0694
 writing wavefunctions
     LOOP+:  cpu time 1234.7345: real time 1239.8684


--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0968
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.4005: real time   98.8223
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0688: real time    0.0691
    --------------------------------------------
      LOOP:  cpu time   98.5744: real time   98.9971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2511542E-01  (-0.2540009E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4438569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.71726584
  Ewald energy   TEWEN  =     -1080.94180748
  -Hartree energ DENC   =      -731.00694149
  -exchange      EXHF   =        92.54823858
  -V(xc)+E(xc)   XCENC  =       120.88489672
  PAW double counting   =      3692.20881941    -3701.92835544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.64347662
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.11350085 eV

  energy without entropy =      -95.11350085  energy(sigma->0) =      -95.11350085
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.5478: real time   98.8327
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0691: real time    0.0692
    --------------------------------------------
      LOOP:  cpu time   98.7181: real time   99.0034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1572492E-01  (-0.6190096E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.71726584
  Ewald energy   TEWEN  =     -1080.94180748
  -Hartree energ DENC   =      -728.14813906
  -exchange      EXHF   =        92.48528931
  -V(xc)+E(xc)   XCENC  =       120.80266129
  PAW double counting   =      3696.13663211    -3705.84026602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.38872139
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12922577 eV

  energy without entropy =      -95.12922577  energy(sigma->0) =      -95.12922577
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0061: real time    0.0061
    TRIAL :  cpu time   98.2525: real time   98.8252
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0689: real time    0.0691
    --------------------------------------------
      LOOP:  cpu time   98.4241: real time   98.9972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3298471E-02  (-0.2440485E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4445867 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.71726584
  Ewald energy   TEWEN  =     -1080.94180748
  -Hartree energ DENC   =      -727.06405605
  -exchange      EXHF   =        92.46868329
  -V(xc)+E(xc)   XCENC  =       120.78015075
  PAW double counting   =      3696.83303732    -3706.53262672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.44103082
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13252424 eV

  energy without entropy =      -95.13252424  energy(sigma->0) =      -95.13252424
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.3072: real time   98.5613
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0687: real time    0.0689
    --------------------------------------------
      LOOP:  cpu time   98.4774: real time   98.7319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1511232E-02  (-0.8287724E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4452292 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.71726584
  Ewald energy   TEWEN  =     -1080.94180748
  -Hartree energ DENC   =      -727.41367549
  -exchange      EXHF   =        92.48314727
  -V(xc)+E(xc)   XCENC  =       120.79853426
  PAW double counting   =      3696.17538223    -3705.87866062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.12208112
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13403548 eV

  energy without entropy =      -95.13403548  energy(sigma->0) =      -95.13403548
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.1767: real time   98.6268
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0689: real time    0.0691
    --------------------------------------------
      LOOP:  cpu time   98.3472: real time   98.7978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4070484E-03  (-0.2278119E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4450379 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.71726584
  Ewald energy   TEWEN  =     -1080.94180748
  -Hartree energ DENC   =      -727.83375124
  -exchange      EXHF   =        92.49357687
  -V(xc)+E(xc)   XCENC  =       120.81260347
  PAW double counting   =      3696.39581670    -3706.10149486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.72451145
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13444253 eV

  energy without entropy =      -95.13444253  energy(sigma->0) =      -95.13444253
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0963
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   97.9210: real time   98.3276
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0686: real time    0.0688
    --------------------------------------------
      LOOP:  cpu time   98.0912: real time   98.4982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1261188E-03  (-0.1520015E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4446321 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.71726584
  Ewald energy   TEWEN  =     -1080.94180748
  -Hartree energ DENC   =      -727.87787612
  -exchange      EXHF   =        92.49189940
  -V(xc)+E(xc)   XCENC  =       120.81128784
  PAW double counting   =      3697.41409913    -3707.11897679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.67832010
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13456864 eV

  energy without entropy =      -95.13456864  energy(sigma->0) =      -95.13456864
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.1848: real time   98.4774
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0684: real time    0.0686
    --------------------------------------------
      LOOP:  cpu time   98.3547: real time   98.6477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9174204E-04  (-0.5787629E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4445591 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.71726584
  Ewald energy   TEWEN  =     -1080.94180748
  -Hartree energ DENC   =      -727.73274493
  -exchange      EXHF   =        92.48634785
  -V(xc)+E(xc)   XCENC  =       120.80457689
  PAW double counting   =      3697.95876161    -3707.66203749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.81288231
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13466039 eV

  energy without entropy =      -95.13466039  energy(sigma->0) =      -95.13466039
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.0965
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   97.7487: real time   98.3144
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0686: real time    0.0688
    --------------------------------------------
      LOOP:  cpu time   97.9186: real time   98.4848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3527507E-04  (-0.2494393E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4447046 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.71726584
  Ewald energy   TEWEN  =     -1080.94180748
  -Hartree energ DENC   =      -727.66525324
  -exchange      EXHF   =        92.48445119
  -V(xc)+E(xc)   XCENC  =       120.80221816
  PAW double counting   =      3697.61263815    -3707.31565426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.87641365
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13469566 eV

  energy without entropy =      -95.13469566  energy(sigma->0) =      -95.13469566
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.0692: real time   98.3300
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.2402: real time   98.5014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1639333E-04  (-0.9715461E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4448196 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.71726584
  Ewald energy   TEWEN  =     -1080.94180748
  -Hartree energ DENC   =      -727.68374197
  -exchange      EXHF   =        92.48528714
  -V(xc)+E(xc)   XCENC  =       120.80328492
  PAW double counting   =      3697.07726320    -3706.78085096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.85927238
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13471205 eV

  energy without entropy =      -95.13471205  energy(sigma->0) =      -95.13471205
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.1094: real time   98.5647
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.2803: real time   98.7360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6123916E-05  (-0.3614976E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4448402 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.71726584
  Ewald energy   TEWEN  =     -1080.94180748
  -Hartree energ DENC   =      -727.70881494
  -exchange      EXHF   =        92.48610337
  -V(xc)+E(xc)   XCENC  =       120.80434137
  PAW double counting   =      3696.82433926    -3706.52835282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.83565241
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13471818 eV

  energy without entropy =      -95.13471818  energy(sigma->0) =      -95.13471818
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.1749: real time   98.5716
    CORREC:  cpu time    0.0003: real time    0.0027
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.3459: real time   98.7455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2371658E-05  (-0.1696867E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4448115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.71726584
  Ewald energy   TEWEN  =     -1080.94180748
  -Hartree energ DENC   =      -727.71165755
  -exchange      EXHF   =        92.48612121
  -V(xc)+E(xc)   XCENC  =       120.80438428
  PAW double counting   =      3696.84360920    -3706.54767474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.83282094
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13472055 eV

  energy without entropy =      -95.13472055  energy(sigma->0) =      -95.13472055
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.0966
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   97.9261: real time   98.3608
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0695: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.0955: real time   98.5323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1132536E-05  (-0.7199460E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4447911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.71726584
  Ewald energy   TEWEN  =     -1080.94180748
  -Hartree energ DENC   =      -727.70294686
  -exchange      EXHF   =        92.48580974
  -V(xc)+E(xc)   XCENC  =       120.80398694
  PAW double counting   =      3696.94461174    -3706.64855027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.84095096
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13472168 eV

  energy without entropy =      -95.13472168  energy(sigma->0) =      -95.13472168
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   98.1530: real time   98.5804
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   98.0085: real time   98.2773
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time  196.3331: real time  197.0298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4925441E-06  (-0.3087359E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4447920 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.71726584
  Ewald energy   TEWEN  =     -1080.94180748
  -Hartree energ DENC   =      -727.69748116
  -exchange      EXHF   =        92.48566682
  -V(xc)+E(xc)   XCENC  =       120.80376854
  PAW double counting   =      3696.99369618    -3706.69755003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.84612008
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13472218 eV

  energy without entropy =      -95.13472218  energy(sigma->0) =      -95.13472218
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8365


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.9345       2 -48.9352       3 -48.9349       4 -48.9347       5 -30.2783
       6 -30.2777       7 -30.2777       8 -30.2795       9 -60.7734      10 -60.7727
      11 -60.7732      12 -60.7729
 
 
 
 E-fermi :   3.4960     XC(G=0):  -8.4357     alpha+bet :-10.9378


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8783      2.00000
      2     -16.1022      2.00000
      3     -15.4003      2.00000
      4     -15.1999      2.00000
      5     -11.7349      2.00000
      6      -9.9760      2.00000
      7      -9.2607      2.00000
      8      -7.5850      2.00000
      9      -7.1919      2.00000
     10      -6.2398      2.00000
     11      -5.5521      2.00000
     12      -4.8903      2.00000
     13      -4.3034      2.00000
     14      -3.5466      2.00000
     15      -2.1991      2.00000
     16      -1.3970      2.00000
     17       1.2892      2.00000
     18       2.1472      2.00000
     19       2.9663      2.00000
     20       3.1036      2.00000
     21      10.3381      0.00000
     22      11.0380      0.00000
     23      11.2255      0.00000
     24      12.3402      0.00000
     25      12.8910      0.00000
     26      12.9062      0.00000
     27      14.2006      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.4135      2.00000
      2     -16.9442      2.00000
      3     -15.8096      2.00000
      4     -15.2190      2.00000
      5     -11.1697      2.00000
      6     -10.5945      2.00000
      7      -9.5489      2.00000
      8      -7.1067      2.00000
      9      -6.5978      2.00000
     10      -5.0493      2.00000
     11      -4.8769      2.00000
     12      -4.3906      2.00000
     13      -4.1525      2.00000
     14      -3.7056      2.00000
     15      -2.9453      2.00000
     16      -2.1131      2.00000
     17       1.5832      2.00000
     18       1.6056      2.00000
     19       2.2487      2.00000
     20       2.6599      2.00000
     21      10.5591      0.00000
     22      11.8712      0.00000
     23      12.1972      0.00000
     24      12.3063      0.00000
     25      13.1512      0.00000
     26      13.2003      0.00000
     27      13.6957      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.0521      2.00000
      2     -19.0515      2.00000
      3     -15.2221      2.00000
      4     -15.2207      2.00000
      5     -11.8199      2.00000
      6     -11.8179      2.00000
      7      -6.7449      2.00000
      8      -6.7427      2.00000
      9      -5.9696      2.00000
     10      -5.9687      2.00000
     11      -4.7994      2.00000
     12      -4.7992      2.00000
     13      -3.1308      2.00000
     14      -3.1293      2.00000
     15      -2.8987      2.00000
     16      -2.8981      2.00000
     17       1.0922      2.00000
     18       1.0960      2.00000
     19       2.0560      2.00000
     20       2.0572      2.00000
     21      11.3845      0.00000
     22      11.3856      0.00000
     23      11.7993      0.00000
     24      11.8005      0.00000
     25      13.5278      0.00000
     26      13.5279      0.00000
     27      13.9596      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.5037      2.00000
      2     -17.7495      2.00000
      3     -14.9186      2.00000
      4     -14.1984      2.00000
      5     -11.6267      2.00000
      6     -11.2053      2.00000
      7      -7.8670      2.00000
      8      -7.6859      2.00000
      9      -7.5752      2.00000
     10      -6.5175      2.00000
     11      -5.5147      2.00000
     12      -4.0099      2.00000
     13      -3.8756      2.00000
     14      -3.0343      2.00000
     15      -2.9518      2.00000
     16      -1.3876      2.00000
     17       0.9794      2.00000
     18       2.0157      2.00000
     19       2.4967      2.00000
     20       2.7353      2.00000
     21       9.7429      0.00000
     22      11.1415      0.00000
     23      11.9723      0.00000
     24      12.2951      0.00000
     25      12.6020      0.00000
     26      13.1888      0.00000
     27      13.5919      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0310      2.00000
      2     -17.3668      2.00000
      3     -16.6351      2.00000
      4     -14.7928      2.00000
      5     -11.5934      2.00000
      6      -9.7243      2.00000
      7      -9.0826      2.00000
      8      -6.9793      2.00000
      9      -6.4736      2.00000
     10      -5.7467      2.00000
     11      -5.5119      2.00000
     12      -3.9281      2.00000
     13      -3.7705      2.00000
     14      -3.1245      2.00000
     15      -2.8572      2.00000
     16      -1.8988      2.00000
     17       0.9299      2.00000
     18       1.5381      2.00000
     19       1.6605      2.00000
     20       2.4791      2.00000
     21      10.1950      0.00000
     22      11.3576      0.00000
     23      12.0040      0.00000
     24      12.6268      0.00000
     25      12.8386      0.00000
     26      13.3958      0.00000
     27      13.8490      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.7178      2.00000
      2     -18.6820      2.00000
      3     -16.2428      2.00000
      4     -16.2032      2.00000
      5     -10.8639      2.00000
      6     -10.7291      2.00000
      7      -7.6423      2.00000
      8      -7.4910      2.00000
      9      -5.4580      2.00000
     10      -5.1708      2.00000
     11      -4.6055      2.00000
     12      -4.4200      2.00000
     13      -3.1592      2.00000
     14      -3.1207      2.00000
     15      -3.0294      2.00000
     16      -2.8855      2.00000
     17       0.7938      2.00000
     18       1.1683      2.00000
     19       1.2348      2.00000
     20       1.8737      2.00000
     21      11.0869      0.00000
     22      11.1707      0.00000
     23      11.8598      0.00000
     24      12.1963      0.00000
     25      13.1422      0.00000
     26      13.6024      0.00000
     27      14.1779      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0580      2.00000
      2     -17.3329      2.00000
      3     -16.6132      2.00000
      4     -14.7916      2.00000
      5     -11.5164      2.00000
      6      -9.7855      2.00000
      7      -9.1339      2.00000
      8      -7.1152      2.00000
      9      -6.3179      2.00000
     10      -5.8110      2.00000
     11      -5.4496      2.00000
     12      -4.0130      2.00000
     13      -3.8036      2.00000
     14      -3.2959      2.00000
     15      -2.8488      2.00000
     16      -1.9450      2.00000
     17       1.3136      2.00000
     18       1.6359      2.00000
     19       1.9946      2.00000
     20       2.0682      2.00000
     21       9.9401      0.00000
     22      11.7476      0.00000
     23      11.9117      0.00000
     24      12.8942      0.00000
     25      12.9309      0.00000
     26      13.5192      0.00000
     27      13.8566      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.4388      2.00000
      2     -19.3932      2.00000
      3     -14.2479      2.00000
      4     -14.2258      2.00000
      5     -11.5822      2.00000
      6     -11.5596      2.00000
      7      -8.3292      2.00000
      8      -8.1544      2.00000
      9      -6.1845      2.00000
     10      -5.9781      2.00000
     11      -4.9671      2.00000
     12      -4.9084      2.00000
     13      -3.8107      2.00000
     14      -3.1914      2.00000
     15      -1.9927      2.00000
     16      -1.7728      2.00000
     17       1.0375      2.00000
     18       1.3377      2.00000
     19       2.0218      2.00000
     20       2.3646      2.00000
     21      10.2565      0.00000
     22      11.3619      0.00000
     23      12.0829      0.00000
     24      12.2275      0.00000
     25      12.7193      0.00000
     26      13.0117      0.00000
     27      14.2862      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.0006      2.00000
      2     -18.9495      2.00000
      3     -15.7571      2.00000
      4     -15.7229      2.00000
      5     -10.7015      2.00000
      6     -10.5228      2.00000
      7      -7.4325      2.00000
      8      -7.3180      2.00000
      9      -6.7385      2.00000
     10      -6.6546      2.00000
     11      -4.6122      2.00000
     12      -4.3967      2.00000
     13      -3.5990      2.00000
     14      -3.0431      2.00000
     15      -2.0766      2.00000
     16      -2.0224      2.00000
     17       0.7782      2.00000
     18       0.9961      2.00000
     19       1.4088      2.00000
     20       2.0414      2.00000
     21      10.6040      0.00000
     22      11.1795      0.00000
     23      11.6316      0.00000
     24      12.4870      0.00000
     25      13.0670      0.00000
     26      13.4813      0.00000
     27      14.0634      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.7148      2.00000
      2     -17.7141      2.00000
      3     -17.6634      2.00000
      4     -17.6628      2.00000
      5      -9.2809      2.00000
      6      -9.2727      2.00000
      7      -9.0077      2.00000
      8      -9.0010      2.00000
      9      -4.3640      2.00000
     10      -4.3587      2.00000
     11      -4.2186      2.00000
     12      -4.2154      2.00000
     13      -3.2581      2.00000
     14      -3.2449      2.00000
     15      -3.1942      2.00000
     16      -3.1814      2.00000
     17       0.4654      2.00000
     18       0.4732      2.00000
     19       1.2622      2.00000
     20       1.2680      2.00000
     21      11.6128      0.00000
     22      11.6226      0.00000
     23      12.1089      0.00000
     24      12.1139      0.00000
     25      13.1506      0.00000
     26      13.1779      0.00000
     27      13.6039      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.8503      2.00000
      2     -16.1739      2.00000
      3     -15.4181      2.00000
      4     -15.2178      2.00000
      5     -11.7347      2.00000
      6      -9.9225      2.00000
      7      -9.4150      2.00000
      8      -7.7453      2.00000
      9      -6.7674      2.00000
     10      -6.2058      2.00000
     11      -5.3386      2.00000
     12      -5.1222      2.00000
     13      -3.9233      2.00000
     14      -3.5166      2.00000
     15      -2.2679      2.00000
     16      -1.4438      2.00000
     17       1.0010      2.00000
     18       2.1045      2.00000
     19       2.5738      2.00000
     20       3.3568      2.00000
     21      10.3582      0.00000
     22      10.7371      0.00000
     23      11.0977      0.00000
     24      11.3559      0.00000
     25      12.4260      0.00000
     26      12.8531      0.00000
     27      14.9795      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3744      2.00000
      2     -16.9745      2.00000
      3     -15.9002      2.00000
      4     -15.2329      2.00000
      5     -11.0862      2.00000
      6     -10.6550      2.00000
      7      -9.5225      2.00000
      8      -7.4186      2.00000
      9      -6.1820      2.00000
     10      -4.9261      2.00000
     11      -4.7870      2.00000
     12      -4.3016      2.00000
     13      -3.9729      2.00000
     14      -3.8588      2.00000
     15      -3.0108      2.00000
     16      -1.8563      2.00000
     17       1.0330      2.00000
     18       1.6099      2.00000
     19       1.7519      2.00000
     20       3.0194      2.00000
     21      10.3610      0.00000
     22      11.0887      0.00000
     23      12.0425      0.00000
     24      12.3979      0.00000
     25      12.8396      0.00000
     26      12.9020      0.00000
     27      14.1601      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0763      2.00000
      2     -19.0255      2.00000
      3     -15.2535      2.00000
      4     -15.1925      2.00000
      5     -11.8585      2.00000
      6     -11.7812      2.00000
      7      -6.7456      2.00000
      8      -6.7042      2.00000
      9      -6.2337      2.00000
     10      -5.6566      2.00000
     11      -5.0379      2.00000
     12      -4.6364      2.00000
     13      -3.1334      2.00000
     14      -3.1227      2.00000
     15      -2.9493      2.00000
     16      -2.8498      2.00000
     17       0.8147      2.00000
     18       1.5284      2.00000
     19       1.5774      2.00000
     20       2.4332      2.00000
     21      10.8064      0.00000
     22      11.7155      0.00000
     23      11.7361      0.00000
     24      11.9522      0.00000
     25      13.4357      0.00000
     26      13.5808      0.00000
     27      13.7910      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4130      2.00000
      2     -16.9432      2.00000
      3     -15.8107      2.00000
      4     -15.2196      2.00000
      5     -11.1732      2.00000
      6     -10.5971      2.00000
      7      -9.5485      2.00000
      8      -7.1135      2.00000
      9      -6.5874      2.00000
     10      -5.0369      2.00000
     11      -4.8839      2.00000
     12      -4.3835      2.00000
     13      -4.1576      2.00000
     14      -3.7064      2.00000
     15      -2.9431      2.00000
     16      -2.1110      2.00000
     17       1.5784      2.00000
     18       1.6089      2.00000
     19       2.2651      2.00000
     20       2.6449      2.00000
     21      10.5588      0.00000
     22      11.8532      0.00000
     23      12.1759      0.00000
     24      12.3088      0.00000
     25      13.1489      0.00000
     26      13.1905      0.00000
     27      13.6738      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4633      2.00000
      2     -17.8009      2.00000
      3     -14.9421      2.00000
      4     -14.2585      2.00000
      5     -11.6025      2.00000
      6     -11.2778      2.00000
      7      -7.8606      2.00000
      8      -7.5850      2.00000
      9      -7.4383      2.00000
     10      -6.6967      2.00000
     11      -4.9641      2.00000
     12      -4.0678      2.00000
     13      -3.8434      2.00000
     14      -3.1495      2.00000
     15      -2.9370      2.00000
     16      -1.3343      2.00000
     17       0.6728      2.00000
     18       1.9125      2.00000
     19       2.1085      2.00000
     20       3.0594      2.00000
     21      10.1275      0.00000
     22      10.8385      0.00000
     23      11.3622      0.00000
     24      11.7729      0.00000
     25      12.3275      0.00000
     26      13.1305      0.00000
     27      14.2906      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0025      2.00000
      2     -17.4018      2.00000
      3     -16.6550      2.00000
      4     -14.7971      2.00000
      5     -11.6708      2.00000
      6      -9.6634      2.00000
      7      -9.0330      2.00000
      8      -6.7180      2.00000
      9      -6.6957      2.00000
     10      -5.7070      2.00000
     11      -5.5995      2.00000
     12      -3.7963      2.00000
     13      -3.7714      2.00000
     14      -2.9484      2.00000
     15      -2.8917      2.00000
     16      -1.8422      2.00000
     17       0.5796      2.00000
     18       1.2389      2.00000
     19       1.7273      2.00000
     20       2.7281      2.00000
     21      10.3547      0.00000
     22      11.3912      0.00000
     23      11.5782      0.00000
     24      12.1129      0.00000
     25      13.0030      0.00000
     26      13.1575      0.00000
     27      13.9279      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.7170      2.00000
      2     -18.6811      2.00000
      3     -16.2439      2.00000
      4     -16.2043      2.00000
      5     -10.8682      2.00000
      6     -10.7335      2.00000
      7      -7.6342      2.00000
      8      -7.4825      2.00000
      9      -5.4662      2.00000
     10      -5.1842      2.00000
     11      -4.5982      2.00000
     12      -4.4177      2.00000
     13      -3.1581      2.00000
     14      -3.1189      2.00000
     15      -3.0234      2.00000
     16      -2.8777      2.00000
     17       0.8026      2.00000
     18       1.1657      2.00000
     19       1.2334      2.00000
     20       1.8602      2.00000
     21      11.0779      0.00000
     22      11.1747      0.00000
     23      11.8643      0.00000
     24      12.2029      0.00000
     25      13.1247      0.00000
     26      13.6063      0.00000
     27      14.1795      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0303      2.00000
      2     -17.3675      2.00000
      3     -16.6335      2.00000
      4     -14.7944      2.00000
      5     -11.5976      2.00000
      6      -9.7223      2.00000
      7      -9.0890      2.00000
      8      -6.9733      2.00000
      9      -6.4764      2.00000
     10      -5.7339      2.00000
     11      -5.5134      2.00000
     12      -3.9248      2.00000
     13      -3.7797      2.00000
     14      -3.1196      2.00000
     15      -2.8564      2.00000
     16      -1.8938      2.00000
     17       0.9226      2.00000
     18       1.5413      2.00000
     19       1.6787      2.00000
     20       2.4593      2.00000
     21      10.2006      0.00000
     22      11.3480      0.00000
     23      11.9966      0.00000
     24      12.6166      0.00000
     25      12.8220      0.00000
     26      13.4211      0.00000
     27      13.8491      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.4456      2.00000
      2     -19.3862      2.00000
      3     -14.2434      2.00000
      4     -14.2311      2.00000
      5     -11.6486      2.00000
      6     -11.4929      2.00000
      7      -8.3421      2.00000
      8      -8.1229      2.00000
      9      -6.1615      2.00000
     10      -6.0341      2.00000
     11      -5.0228      2.00000
     12      -4.8188      2.00000
     13      -3.8541      2.00000
     14      -3.1955      2.00000
     15      -2.0393      2.00000
     16      -1.7093      2.00000
     17       1.2285      2.00000
     18       1.2654      2.00000
     19       1.7871      2.00000
     20       2.5198      2.00000
     21      10.1868      0.00000
     22      11.5431      0.00000
     23      11.8117      0.00000
     24      12.3243      0.00000
     25      12.4589      0.00000
     26      13.2989      0.00000
     27      14.0182      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0008      2.00000
      2     -18.9493      2.00000
      3     -15.7569      2.00000
      4     -15.7231      2.00000
      5     -10.7045      2.00000
      6     -10.5197      2.00000
      7      -7.4272      2.00000
      8      -7.3234      2.00000
      9      -6.7377      2.00000
     10      -6.6557      2.00000
     11      -4.6151      2.00000
     12      -4.3907      2.00000
     13      -3.6053      2.00000
     14      -3.0399      2.00000
     15      -2.0737      2.00000
     16      -2.0251      2.00000
     17       0.7737      2.00000
     18       1.0031      2.00000
     19       1.4162      2.00000
     20       2.0316      2.00000
     21      10.6026      0.00000
     22      11.1849      0.00000
     23      11.6248      0.00000
     24      12.4896      0.00000
     25      13.0602      0.00000
     26      13.4856      0.00000
     27      14.0858      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.7090      2.00000
      2     -17.7088      2.00000
      3     -17.6690      2.00000
      4     -17.6687      2.00000
      5      -9.1707      2.00000
      6      -9.1701      2.00000
      7      -9.1174      2.00000
      8      -9.1170      2.00000
      9      -4.3589      2.00000
     10      -4.3586      2.00000
     11      -4.2157      2.00000
     12      -4.2154      2.00000
     13      -3.2303      2.00000
     14      -3.2293      2.00000
     15      -3.2068      2.00000
     16      -3.2059      2.00000
     17       0.7234      2.00000
     18       0.7244      2.00000
     19       0.9808      2.00000
     20       0.9815      2.00000
     21      11.7176      0.00000
     22      11.7187      0.00000
     23      12.1111      0.00000
     24      12.1118      0.00000
     25      13.3371      0.00000
     26      13.3376      0.00000
     27      13.4785      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0007      2.00000
      2     -18.9493      2.00000
      3     -15.7567      2.00000
      4     -15.7233      2.00000
      5     -10.7044      2.00000
      6     -10.5196      2.00000
      7      -7.4276      2.00000
      8      -7.3231      2.00000
      9      -6.7376      2.00000
     10      -6.6559      2.00000
     11      -4.6155      2.00000
     12      -4.3903      2.00000
     13      -3.6052      2.00000
     14      -3.0405      2.00000
     15      -2.0741      2.00000
     16      -2.0244      2.00000
     17       0.7735      2.00000
     18       1.0033      2.00000
     19       1.4171      2.00000
     20       2.0307      2.00000
     21      10.6033      0.00000
     22      11.1847      0.00000
     23      11.6243      0.00000
     24      12.4903      0.00000
     25      13.0613      0.00000
     26      13.4845      0.00000
     27      14.0668      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5037      2.00000
      2     -17.7495      2.00000
      3     -14.9186      2.00000
      4     -14.1985      2.00000
      5     -11.6267      2.00000
      6     -11.2053      2.00000
      7      -7.8678      2.00000
      8      -7.6857      2.00000
      9      -7.5749      2.00000
     10      -6.5175      2.00000
     11      -5.5145      2.00000
     12      -4.0098      2.00000
     13      -3.8756      2.00000
     14      -3.0346      2.00000
     15      -2.9514      2.00000
     16      -1.3875      2.00000
     17       0.9796      2.00000
     18       2.0155      2.00000
     19       2.4966      2.00000
     20       2.7352      2.00000
     21       9.7429      0.00000
     22      11.1415      0.00000
     23      11.9729      0.00000
     24      12.2950      0.00000
     25      12.6022      0.00000
     26      13.1865      0.00000
     27      13.5918      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0310      2.00000
      2     -17.3666      2.00000
      3     -16.6350      2.00000
      4     -14.7930      2.00000
      5     -11.5937      2.00000
      6      -9.7245      2.00000
      7      -9.0818      2.00000
      8      -6.9791      2.00000
      9      -6.4735      2.00000
     10      -5.7465      2.00000
     11      -5.5125      2.00000
     12      -3.9289      2.00000
     13      -3.7708      2.00000
     14      -3.1238      2.00000
     15      -2.8575      2.00000
     16      -1.8980      2.00000
     17       0.9311      2.00000
     18       1.5371      2.00000
     19       1.6610      2.00000
     20       2.4782      2.00000
     21      10.1953      0.00000
     22      11.3577      0.00000
     23      12.0041      0.00000
     24      12.6270      0.00000
     25      12.8376      0.00000
     26      13.3950      0.00000
     27      13.8474      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.7178      2.00000
      2     -18.6820      2.00000
      3     -16.2428      2.00000
      4     -16.2032      2.00000
      5     -10.8646      2.00000
      6     -10.7284      2.00000
      7      -7.6415      2.00000
      8      -7.4918      2.00000
      9      -5.4583      2.00000
     10      -5.1706      2.00000
     11      -4.6059      2.00000
     12      -4.4196      2.00000
     13      -3.1590      2.00000
     14      -3.1200      2.00000
     15      -3.0294      2.00000
     16      -2.8864      2.00000
     17       0.7944      2.00000
     18       1.1682      2.00000
     19       1.2354      2.00000
     20       1.8726      2.00000
     21      11.0866      0.00000
     22      11.1705      0.00000
     23      11.8597      0.00000
     24      12.1970      0.00000
     25      13.1430      0.00000
     26      13.6023      0.00000
     27      14.1776      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0580      2.00000
      2     -17.3330      2.00000
      3     -16.6133      2.00000
      4     -14.7914      2.00000
      5     -11.5161      2.00000
      6      -9.7853      2.00000
      7      -9.1346      2.00000
      8      -7.1154      2.00000
      9      -6.3185      2.00000
     10      -5.8113      2.00000
     11      -5.4483      2.00000
     12      -4.0113      2.00000
     13      -3.8035      2.00000
     14      -3.2966      2.00000
     15      -2.8492      2.00000
     16      -1.9455      2.00000
     17       1.3129      2.00000
     18       1.6366      2.00000
     19       1.9952      2.00000
     20       2.0676      2.00000
     21       9.9397      0.00000
     22      11.7469      0.00000
     23      11.9113      0.00000
     24      12.8956      0.00000
     25      12.9328      0.00000
     26      13.5192      0.00000
     27      13.8564      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.8215      2.00000
      2     -16.2458      2.00000
      3     -15.4357      2.00000
      4     -15.2355      2.00000
      5     -11.7350      2.00000
      6      -9.8685      2.00000
      7      -9.5470      2.00000
      8      -7.8071      2.00000
      9      -6.4371      2.00000
     10      -6.1705      2.00000
     11      -5.2901      2.00000
     12      -5.0941      2.00000
     13      -3.6440      2.00000
     14      -3.4822      2.00000
     15      -2.3775      2.00000
     16      -1.4949      2.00000
     17       0.7567      2.00000
     18       2.1653      2.00000
     19       2.3701      2.00000
     20       3.2942      2.00000
     21      10.2288      0.00000
     22      10.4453      0.00000
     23      10.8042      0.00000
     24      11.2943      0.00000
     25      11.8844      0.00000
     26      12.7777      0.00000
     27      15.3305      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3739      2.00000
      2     -16.9735      2.00000
      3     -15.9014      2.00000
      4     -15.2335      2.00000
      5     -11.0898      2.00000
      6     -10.6574      2.00000
      7      -9.5221      2.00000
      8      -7.4205      2.00000
      9      -6.1767      2.00000
     10      -4.9197      2.00000
     11      -4.7850      2.00000
     12      -4.2927      2.00000
     13      -3.9820      2.00000
     14      -3.8613      2.00000
     15      -3.0080      2.00000
     16      -1.8542      2.00000
     17       1.0281      2.00000
     18       1.6254      2.00000
     19       1.7549      2.00000
     20       3.0050      2.00000
     21      10.3540      0.00000
     22      11.0837      0.00000
     23      12.0354      0.00000
     24      12.3883      0.00000
     25      12.8327      0.00000
     26      12.9019      0.00000
     27      14.1377      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.0509      2.00000
      2     -19.0503      2.00000
      3     -15.2240      2.00000
      4     -15.2226      2.00000
      5     -11.8240      2.00000
      6     -11.8220      2.00000
      7      -6.7320      2.00000
      8      -6.7295      2.00000
      9      -5.9860      2.00000
     10      -5.9844      2.00000
     11      -4.7912      2.00000
     12      -4.7909      2.00000
     13      -3.1199      2.00000
     14      -3.1187      2.00000
     15      -2.9010      2.00000
     16      -2.9003      2.00000
     17       1.1072      2.00000
     18       1.1114      2.00000
     19       2.0383      2.00000
     20       2.0394      2.00000
     21      11.3629      0.00000
     22      11.3649      0.00000
     23      11.7962      0.00000
     24      11.7976      0.00000
     25      13.5176      0.00000
     26      13.5184      0.00000
     27      13.9494      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4633      2.00000
      2     -17.8008      2.00000
      3     -14.9421      2.00000
      4     -14.2585      2.00000
      5     -11.6025      2.00000
      6     -11.2779      2.00000
      7      -7.8610      2.00000
      8      -7.5852      2.00000
      9      -7.4380      2.00000
     10      -6.6966      2.00000
     11      -4.9639      2.00000
     12      -4.0676      2.00000
     13      -3.8435      2.00000
     14      -3.1496      2.00000
     15      -2.9368      2.00000
     16      -1.3342      2.00000
     17       0.6729      2.00000
     18       1.9122      2.00000
     19       2.1086      2.00000
     20       3.0592      2.00000
     21      10.1275      0.00000
     22      10.8379      0.00000
     23      11.3623      0.00000
     24      11.7741      0.00000
     25      12.3270      0.00000
     26      13.1302      0.00000
     27      14.2889      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.0303      2.00000
      2     -17.3676      2.00000
      3     -16.6336      2.00000
      4     -14.7943      2.00000
      5     -11.5974      2.00000
      6      -9.7223      2.00000
      7      -9.0898      2.00000
      8      -6.9734      2.00000
      9      -6.4768      2.00000
     10      -5.7343      2.00000
     11      -5.5121      2.00000
     12      -3.9234      2.00000
     13      -3.7796      2.00000
     14      -3.1192      2.00000
     15      -2.8572      2.00000
     16      -1.8946      2.00000
     17       0.9224      2.00000
     18       1.5418      2.00000
     19       1.6780      2.00000
     20       2.4597      2.00000
     21      10.2003      0.00000
     22      11.3472      0.00000
     23      11.9974      0.00000
     24      12.6177      0.00000
     25      12.8226      0.00000
     26      13.4203      0.00000
     27      13.8500      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.7169      2.00000
      2     -18.6812      2.00000
      3     -16.2439      2.00000
      4     -16.2043      2.00000
      5     -10.8687      2.00000
      6     -10.7329      2.00000
      7      -7.6337      2.00000
      8      -7.4831      2.00000
      9      -5.4664      2.00000
     10      -5.1841      2.00000
     11      -4.5986      2.00000
     12      -4.4172      2.00000
     13      -3.1576      2.00000
     14      -3.1182      2.00000
     15      -3.0238      2.00000
     16      -2.8784      2.00000
     17       0.8030      2.00000
     18       1.1670      2.00000
     19       1.2324      2.00000
     20       1.8595      2.00000
     21      11.0776      0.00000
     22      11.1745      0.00000
     23      11.8645      0.00000
     24      12.2035      0.00000
     25      13.1252      0.00000
     26      13.6062      0.00000
     27      14.1808      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.0026      2.00000
      2     -17.4017      2.00000
      3     -16.6549      2.00000
      4     -14.7972      2.00000
      5     -11.6711      2.00000
      6      -9.6636      2.00000
      7      -9.0322      2.00000
      8      -6.7178      2.00000
      9      -6.6956      2.00000
     10      -5.7067      2.00000
     11      -5.6004      2.00000
     12      -3.7971      2.00000
     13      -3.7714      2.00000
     14      -2.9485      2.00000
     15      -2.8918      2.00000
     16      -1.8412      2.00000
     17       0.5806      2.00000
     18       1.2388      2.00000
     19       1.7272      2.00000
     20       2.7274      2.00000
     21      10.3557      0.00000
     22      11.3902      0.00000
     23      11.5781      0.00000
     24      12.1130      0.00000
     25      13.0016      0.00000
     26      13.1573      0.00000
     27      13.9293      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.4388      2.00000
      2     -19.3932      2.00000
      3     -14.2485      2.00000
      4     -14.2253      2.00000
      5     -11.5815      2.00000
      6     -11.5604      2.00000
      7      -8.3300      2.00000
      8      -8.1538      2.00000
      9      -6.1842      2.00000
     10      -5.9780      2.00000
     11      -4.9672      2.00000
     12      -4.9081      2.00000
     13      -3.8102      2.00000
     14      -3.1919      2.00000
     15      -1.9914      2.00000
     16      -1.7736      2.00000
     17       1.0386      2.00000
     18       1.3368      2.00000
     19       2.0209      2.00000
     20       2.3650      2.00000
     21      10.2562      0.00000
     22      11.3611      0.00000
     23      12.0822      0.00000
     24      12.2288      0.00000
     25      12.7200      0.00000
     26      13.0104      0.00000
     27      14.2858      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.0006      2.00000
      2     -18.9495      2.00000
      3     -15.7571      2.00000
      4     -15.7230      2.00000
      5     -10.7016      2.00000
      6     -10.5228      2.00000
      7      -7.4327      2.00000
      8      -7.3179      2.00000
      9      -6.7383      2.00000
     10      -6.6546      2.00000
     11      -4.6128      2.00000
     12      -4.3958      2.00000
     13      -3.5984      2.00000
     14      -3.0439      2.00000
     15      -2.0762      2.00000
     16      -2.0226      2.00000
     17       0.7796      2.00000
     18       0.9953      2.00000
     19       1.4091      2.00000
     20       2.0405      2.00000
     21      10.6044      0.00000
     22      11.1790      0.00000
     23      11.6315      0.00000
     24      12.4880      0.00000
     25      13.0682      0.00000
     26      13.4793      0.00000
     27      14.0644      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.7147      2.00000
      2     -17.7140      2.00000
      3     -17.6633      2.00000
      4     -17.6632      2.00000
      5      -9.2806      2.00000
      6      -9.2732      2.00000
      7      -9.0075      2.00000
      8      -9.0011      2.00000
      9      -4.3633      2.00000
     10      -4.3580      2.00000
     11      -4.2195      2.00000
     12      -4.2165      2.00000
     13      -3.2580      2.00000
     14      -3.2444      2.00000
     15      -3.1946      2.00000
     16      -3.1812      2.00000
     17       0.4670      2.00000
     18       0.4742      2.00000
     19       1.2610      2.00000
     20       1.2664      2.00000
     21      11.6124      0.00000
     22      11.6230      0.00000
     23      12.1091      0.00000
     24      12.1136      0.00000
     25      13.1508      0.00000
     26      13.1770      0.00000
     27      13.6166      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.605  12.759  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.759  16.949  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.950  -0.001   0.001   7.755   0.003  -0.002
  0.006   0.007  -0.001  -3.947  -0.000   0.003   7.749   0.001
 -0.002  -0.003   0.001  -0.000  -3.951  -0.002   0.001   7.757
  0.008   0.010   7.755   0.003  -0.002 -17.331  -0.007   0.003
 -0.017  -0.022   0.003   7.749   0.001  -0.007 -17.316  -0.004
  0.006   0.008  -0.002   0.001   7.757   0.003  -0.004 -17.334
 total augmentation occupancy for first ion, spin component:           1
  7.312  -3.232  -0.092   0.088  -0.007  -0.025   0.033  -0.007
 -3.232   1.524   0.096  -0.138   0.035   0.017  -0.025   0.006
 -0.092   0.096   1.527  -0.077   0.011   0.139   0.004  -0.003
  0.088  -0.138  -0.077   1.626  -0.055   0.004   0.130   0.002
 -0.007   0.035   0.011  -0.055   1.492  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.033  -0.025   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  149.4446: real time  150.1619
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.1167: real time    0.1170
    FORCOR:  cpu time    0.0983: real time    0.0985
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.95789

 E6    (eV) :    -1.0351
 E8    (eV) :    -0.9228
 % E8        : 47.13
    FORVDW:  cpu time    0.1444: real time    0.1451

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    90.71727    90.71727    90.71727
  Ewald     186.73985    12.36202 -1280.04596    -0.04666     0.07264    -0.84737
  Hartree   592.80972   493.42360  -358.53563    -0.00855     0.03731    -0.52315
  E(xc)    -131.26675  -131.46619  -132.24608    -0.00041     0.00018     0.00006
  Local   -1303.88796 -1039.66525  1064.03188     0.04553    -0.10361     1.32959
  n-local   -71.47449   -74.61362   -83.00224    -0.00043     0.00044    -0.00654
  augment     2.50331     2.91114     4.28119     0.00027    -0.00019     0.00086
  Kinetic   672.90294   685.59170   734.11266     0.01310    -0.00790     0.03778
  Fock      -37.06126   -37.23602   -37.47459     0.00018    -0.00009     0.00023
  vdW        -1.96700    -1.99917    -1.87391    -0.00000    -0.00001    -0.00035
  -------------------------------------------------------------------------------------
  Total       0.01563     0.02548    -0.03540     0.00303    -0.00123    -0.00888
  in kB       0.31889     0.51988    -0.72236     0.06181    -0.02501    -0.18113
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.52
      direct lattice vectors                 reciprocal lattice vectors
     3.985155629  0.000040669 -0.002113978     0.250987992  0.000004344  0.107006770
    -0.000131545  4.285601605  0.000134557     0.000055293  0.233336056  0.108725095
    -1.960604537 -2.142366049  4.598751116     0.000115374 -0.000006825  0.217496350

  length of vectors
     3.985156190  4.285601609  5.438953416     0.272846882  0.257423512  0.217496380


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.658E+01 -.347E+02 0.117E+03   0.836E+01 0.372E+02 -.123E+03   -.170E+01 -.239E+01 0.491E+01
   -.678E+01 0.347E+02 -.117E+03   0.856E+01 -.373E+02 0.122E+03   -.171E+01 0.240E+01 -.490E+01
   -.674E+01 -.347E+02 -.117E+03   0.852E+01 0.372E+02 0.123E+03   -.171E+01 -.240E+01 -.490E+01
   -.658E+01 0.347E+02 0.117E+03   0.836E+01 -.372E+02 -.122E+03   -.170E+01 0.239E+01 0.490E+01
   -.972E+01 -.237E+02 0.612E+02   0.113E+02 0.261E+02 -.669E+02   -.153E+01 -.230E+01 0.539E+01
   -.986E+01 0.237E+02 -.613E+02   0.115E+02 -.261E+02 0.669E+02   -.155E+01 0.231E+01 -.538E+01
   -.987E+01 -.237E+02 -.613E+02   0.115E+02 0.261E+02 0.669E+02   -.155E+01 -.230E+01 -.538E+01
   -.974E+01 0.237E+02 0.613E+02   0.113E+02 -.261E+02 -.669E+02   -.154E+01 0.231E+01 0.538E+01
   0.123E+02 -.392E+02 0.127E+03   -.199E+02 0.502E+02 -.145E+03   0.707E+01 -.102E+02 0.161E+02
   0.122E+02 0.392E+02 -.127E+03   -.198E+02 -.501E+02 0.145E+03   0.705E+01 0.102E+02 -.161E+02
   0.122E+02 -.392E+02 -.127E+03   -.198E+02 0.501E+02 0.145E+03   0.705E+01 -.102E+02 -.161E+02
   0.123E+02 0.392E+02 0.127E+03   -.199E+02 -.501E+02 -.145E+03   0.707E+01 0.102E+02 0.161E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.252E-02 -.194E-01   -.355E-14 0.142E-13 0.284E-13   0.152E+02 0.241E-02 0.184E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34136      1.71402      4.12114         0.003126      0.011031      0.017769
      0.31011      0.32721      0.72278         0.005089     -0.011938     -0.014484
      2.30266      1.71354      0.72198         0.005817      0.010996     -0.015789
     -1.65117      0.32768      4.12275         0.004232     -0.011932      0.016149
      0.62494      2.12684      3.15356         0.003846     -0.024707     -0.004710
      0.59549     -0.08652      1.68968         0.004314      0.029003      0.004618
      2.58820      2.12637      1.68918         0.005482     -0.026482      0.003544
      2.61831     -0.08617      3.15381         0.000215      0.027888     -0.010107
     -1.12029      1.66854      4.21320        -0.007529     -0.030428     -0.070258
      2.83364      0.37292      0.62984        -0.009245      0.026824      0.075109
      0.84093      1.66806      0.63185        -0.008107     -0.028872      0.070503
      0.87234      0.37329      4.21245        -0.007241      0.028618     -0.072346
 -----------------------------------------------------------------------------------
    total drift:                               -0.001148     -0.000462     -0.000050


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09260853 eV

  energy  without entropy=      -97.09260853  energy(sigma->0) =      -97.09260853
  enthalpy is  TOTEN    =       -97.09255952 eV   P V=        0.00004901

 d Force = 0.5494274E-03[ 0.358E-03, 0.741E-03]  d Energy = 0.7026344E-03-0.153E-03
 d Force = 0.2328668E+01[ 0.232E+01, 0.233E+01]  d Ewald  = 0.5234270E+01-0.291E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1023: real time    0.1026


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0106: real time    0.0146
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0172: real time    0.0172
    ORTHCH:  cpu time    0.0143: real time    0.0143
    CHARGE:  cpu time    0.0694: real time    0.0695
 writing wavefunctions
     LOOP+:  cpu time 1526.4510: real time 1532.6793


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   98.1943: real time   98.4708
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.3665: real time   98.6452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9424434E-01  (-0.1001892E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15122086
  Ewald energy   TEWEN  =     -1091.35730024
  -Hartree energ DENC   =      -726.06318260
  -exchange      EXHF   =        92.62830973
  -V(xc)+E(xc)   XCENC  =       120.98915585
  PAW double counting   =      3696.76216483    -3706.49988928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.69881612
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.04047734 eV

  energy without entropy =      -95.04047734  energy(sigma->0) =      -95.04047734
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.0972
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   98.1109: real time   98.6965
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.2817: real time   98.8677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6261658E-01  (-0.2519582E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4429258 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15122086
  Ewald energy   TEWEN  =     -1091.35730024
  -Hartree energ DENC   =      -720.45050368
  -exchange      EXHF   =        92.50346245
  -V(xc)+E(xc)   XCENC  =       120.82634358
  PAW double counting   =      3700.40718864    -3710.11363731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.11772786
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10309392 eV

  energy without entropy =      -95.10309392  energy(sigma->0) =      -95.10309392
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.4444: real time   98.7082
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.6154: real time   98.8796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1345179E-01  (-0.9650313E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4452011 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15122086
  Ewald energy   TEWEN  =     -1091.35730024
  -Hartree energ DENC   =      -718.25776933
  -exchange      EXHF   =        92.46913944
  -V(xc)+E(xc)   XCENC  =       120.78000152
  PAW double counting   =      3699.33877111    -3709.03703846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.25143022
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.11654571 eV

  energy without entropy =      -95.11654571  energy(sigma->0) =      -95.11654571
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.1753: real time   98.6618
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.3462: real time   98.8331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5993501E-02  (-0.3346374E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4465201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15122086
  Ewald energy   TEWEN  =     -1091.35730024
  -Hartree energ DENC   =      -718.91977126
  -exchange      EXHF   =        92.49748355
  -V(xc)+E(xc)   XCENC  =       120.81589724
  PAW double counting   =      3697.36382497    -3707.06942074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.65233322
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12253921 eV

  energy without entropy =      -95.12253921  energy(sigma->0) =      -95.12253921
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   98.1296: real time   98.5367
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.3001: real time   98.7076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1653510E-02  (-0.8836725E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4461575 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15122086
  Ewald energy   TEWEN  =     -1091.35730024
  -Hartree energ DENC   =      -719.75746318
  -exchange      EXHF   =        92.51872907
  -V(xc)+E(xc)   XCENC  =       120.84440989
  PAW double counting   =      3697.80298782    -3707.51345909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.86117747
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12419272 eV

  energy without entropy =      -95.12419272  energy(sigma->0) =      -95.12419272
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.0969
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   98.6060: real time   98.9080
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.7766: real time   99.0791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4796841E-03  (-0.5994400E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4453365 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15122086
  Ewald energy   TEWEN  =     -1091.35730024
  -Hartree energ DENC   =      -719.86507044
  -exchange      EXHF   =        92.51607282
  -V(xc)+E(xc)   XCENC  =       120.84259670
  PAW double counting   =      3699.95406985    -3709.66301428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.75110730
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12467240 eV

  energy without entropy =      -95.12467240  energy(sigma->0) =      -95.12467240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.4255: real time   98.9960
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   98.5963: real time   99.1673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3659441E-03  (-0.2327690E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4451804 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15122086
  Ewald energy   TEWEN  =     -1091.35730024
  -Hartree energ DENC   =      -719.58079132
  -exchange      EXHF   =        92.50503830
  -V(xc)+E(xc)   XCENC  =       120.82926538
  PAW double counting   =      3701.14117704    -3710.84688489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.01462310
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12503835 eV

  energy without entropy =      -95.12503835  energy(sigma->0) =      -95.12503835
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.6058: real time   98.8615
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.7764: real time   99.0326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1413262E-03  (-0.9809783E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4454779 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15122086
  Ewald energy   TEWEN  =     -1091.35730024
  -Hartree energ DENC   =      -719.43822416
  -exchange      EXHF   =        92.50094342
  -V(xc)+E(xc)   XCENC  =       120.82419226
  PAW double counting   =      3700.45723024    -3710.16237755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.14872413
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12517968 eV

  energy without entropy =      -95.12517968  energy(sigma->0) =      -95.12517968
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   98.1587: real time   98.6164
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.3292: real time   98.7874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6486544E-04  (-0.3857071E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4457165 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15122086
  Ewald energy   TEWEN  =     -1091.35730024
  -Hartree energ DENC   =      -719.47277382
  -exchange      EXHF   =        92.50254485
  -V(xc)+E(xc)   XCENC  =       120.82624432
  PAW double counting   =      3699.34693501    -3709.05325197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.11672317
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12524454 eV

  energy without entropy =      -95.12524454  energy(sigma->0) =      -95.12524454
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.4379: real time   98.8359
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.6086: real time   99.0069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2428750E-04  (-0.1392670E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4457592 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15122086
  Ewald energy   TEWEN  =     -1091.35730024
  -Hartree energ DENC   =      -719.52552704
  -exchange      EXHF   =        92.50428226
  -V(xc)+E(xc)   XCENC  =       120.82847872
  PAW double counting   =      3698.80712998    -3708.51433549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.06707749
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12526883 eV

  energy without entropy =      -95.12526883  energy(sigma->0) =      -95.12526883
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0967
    SETDIJ:  cpu time    0.0038: real time    0.0038
    TRIAL :  cpu time   98.0935: real time   98.5245
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.2642: real time   98.6956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9221426E-05  (-0.6750090E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4456963 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15122086
  Ewald energy   TEWEN  =     -1091.35730024
  -Hartree energ DENC   =      -719.53371176
  -exchange      EXHF   =        92.50440554
  -V(xc)+E(xc)   XCENC  =       120.82866159
  PAW double counting   =      3698.83337134    -3708.54068821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.05909679
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12527805 eV

  energy without entropy =      -95.12527805  energy(sigma->0) =      -95.12527805
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.4521: real time   98.8841
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.6226: real time   99.0551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4539792E-05  (-0.2777734E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4456521 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15122086
  Ewald energy   TEWEN  =     -1091.35730024
  -Hartree energ DENC   =      -719.51568934
  -exchange      EXHF   =        92.50375831
  -V(xc)+E(xc)   XCENC  =       120.82783075
  PAW double counting   =      3699.04310239    -3708.75014138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.07592357
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12528259 eV

  energy without entropy =      -95.12528259  energy(sigma->0) =      -95.12528259
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.3412: real time   98.6107
    CORREC:  cpu time    0.0003: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.5119: real time   98.7818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1879324E-05  (-0.1183361E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4456552 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15122086
  Ewald energy   TEWEN  =     -1091.35730024
  -Hartree energ DENC   =      -719.50354415
  -exchange      EXHF   =        92.50338962
  -V(xc)+E(xc)   XCENC  =       120.82734129
  PAW double counting   =      3699.14719375    -3708.85404679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.08739844
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12528447 eV

  energy without entropy =      -95.12528447  energy(sigma->0) =      -95.12528447
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  14)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0048: real time    0.0049
    TRIAL :  cpu time   98.2871: real time   98.8763
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   98.0060: real time   98.2566
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time  196.4642: real time  197.3043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8687916E-06  (-0.5658197E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4456718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15122086
  Ewald energy   TEWEN  =     -1091.35730024
  -Hartree energ DENC   =      -719.50405267
  -exchange      EXHF   =        92.50356061
  -V(xc)+E(xc)   XCENC  =       120.82738821
  PAW double counting   =      3699.13964509    -3708.84650100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.08697839
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12528534 eV

  energy without entropy =      -95.12528534  energy(sigma->0) =      -95.12528534
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.7945


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8852       2 -48.8860       3 -48.8855       4 -48.8856       5 -30.2543
       6 -30.2518       7 -30.2521       8 -30.2559       9 -60.7230      10 -60.7220
      11 -60.7229      12 -60.7222
 
 
 
 E-fermi :   3.4449     XC(G=0):  -8.4588     alpha+bet :-10.9901


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8316      2.00000
      2     -16.0598      2.00000
      3     -15.3387      2.00000
      4     -15.1429      2.00000
      5     -11.6878      2.00000
      6      -9.9481      2.00000
      7      -9.2102      2.00000
      8      -7.5254      2.00000
      9      -7.1771      2.00000
     10      -6.1950      2.00000
     11      -5.5311      2.00000
     12      -4.8241      2.00000
     13      -4.2769      2.00000
     14      -3.5221      2.00000
     15      -2.1537      2.00000
     16      -1.3463      2.00000
     17       1.3438      2.00000
     18       2.2154      2.00000
     19       3.0212      2.00000
     20       3.1138      2.00000
     21      10.4154      0.00000
     22      11.0852      0.00000
     23      11.2815      0.00000
     24      12.3896      0.00000
     25      12.9389      0.00000
     26      12.9561      0.00000
     27      14.2755      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3660      2.00000
      2     -16.8912      2.00000
      3     -15.7666      2.00000
      4     -15.1594      2.00000
      5     -11.1380      2.00000
      6     -10.5432      2.00000
      7      -9.4998      2.00000
      8      -7.0726      2.00000
      9      -6.5600      2.00000
     10      -5.0233      2.00000
     11      -4.8351      2.00000
     12      -4.3530      2.00000
     13      -4.1237      2.00000
     14      -3.6430      2.00000
     15      -2.9002      2.00000
     16      -2.0702      2.00000
     17       1.6353      2.00000
     18       1.6634      2.00000
     19       2.3030      2.00000
     20       2.6823      2.00000
     21      10.6368      0.00000
     22      11.9170      0.00000
     23      12.2408      0.00000
     24      12.3584      0.00000
     25      13.2039      0.00000
     26      13.2512      0.00000
     27      13.7471      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.0024      2.00000
      2     -19.0015      2.00000
      3     -15.1730      2.00000
      4     -15.1709      2.00000
      5     -11.7774      2.00000
      6     -11.7739      2.00000
      7      -6.7063      2.00000
      8      -6.7029      2.00000
      9      -5.9325      2.00000
     10      -5.9312      2.00000
     11      -4.7584      2.00000
     12      -4.7578      2.00000
     13      -3.0932      2.00000
     14      -3.0911      2.00000
     15      -2.8481      2.00000
     16      -2.8473      2.00000
     17       1.1421      2.00000
     18       1.1484      2.00000
     19       2.0960      2.00000
     20       2.0980      2.00000
     21      11.4549      0.00000
     22      11.4567      0.00000
     23      11.8480      0.00000
     24      11.8499      0.00000
     25      13.5783      0.00000
     26      13.5787      0.00000
     27      14.0031      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4566      2.00000
      2     -17.7011      2.00000
      3     -14.8617      2.00000
      4     -14.1415      2.00000
      5     -11.5820      2.00000
      6     -11.1674      2.00000
      7      -7.8401      2.00000
      8      -7.6460      2.00000
      9      -7.5263      2.00000
     10      -6.4645      2.00000
     11      -5.4961      2.00000
     12      -3.9781      2.00000
     13      -3.8222      2.00000
     14      -2.9941      2.00000
     15      -2.9108      2.00000
     16      -1.3420      2.00000
     17       1.0328      2.00000
     18       2.0683      2.00000
     19       2.5477      2.00000
     20       2.7614      2.00000
     21       9.8104      0.00000
     22      11.1827      0.00000
     23      12.0270      0.00000
     24      12.3525      0.00000
     25      12.6547      0.00000
     26      13.2690      0.00000
     27      13.6491      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9824      2.00000
      2     -17.3194      2.00000
      3     -16.5830      2.00000
      4     -14.7393      2.00000
      5     -11.5540      2.00000
      6      -9.6777      2.00000
      7      -9.0407      2.00000
      8      -6.9457      2.00000
      9      -6.4289      2.00000
     10      -5.7103      2.00000
     11      -5.4626      2.00000
     12      -3.8959      2.00000
     13      -3.7400      2.00000
     14      -3.0846      2.00000
     15      -2.8020      2.00000
     16      -1.8564      2.00000
     17       0.9765      2.00000
     18       1.5893      2.00000
     19       1.7062      2.00000
     20       2.5203      2.00000
     21      10.2709      0.00000
     22      11.3954      0.00000
     23      12.0549      0.00000
     24      12.6831      0.00000
     25      12.8972      0.00000
     26      13.4601      0.00000
     27      13.8967      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6691      2.00000
      2     -18.6311      2.00000
      3     -16.1948      2.00000
      4     -16.1526      2.00000
      5     -10.8242      2.00000
      6     -10.6832      2.00000
      7      -7.6061      2.00000
      8      -7.4463      2.00000
      9      -5.4276      2.00000
     10      -5.1304      2.00000
     11      -4.5646      2.00000
     12      -4.3716      2.00000
     13      -3.1244      2.00000
     14      -3.0721      2.00000
     15      -2.9836      2.00000
     16      -2.8480      2.00000
     17       0.8407      2.00000
     18       1.2125      2.00000
     19       1.2821      2.00000
     20       1.9277      2.00000
     21      11.1487      0.00000
     22      11.2384      0.00000
     23      11.9042      0.00000
     24      12.2522      0.00000
     25      13.2026      0.00000
     26      13.6610      0.00000
     27      14.2354      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0111      2.00000
      2     -17.2834      2.00000
      3     -16.5597      2.00000
      4     -14.7384      2.00000
      5     -11.4736      2.00000
      6      -9.7425      2.00000
      7      -9.0936      2.00000
      8      -7.0859      2.00000
      9      -6.2673      2.00000
     10      -5.7798      2.00000
     11      -5.3979      2.00000
     12      -3.9814      2.00000
     13      -3.7749      2.00000
     14      -3.2608      2.00000
     15      -2.7931      2.00000
     16      -1.8997      2.00000
     17       1.3702      2.00000
     18       1.6970      2.00000
     19       2.0114      2.00000
     20       2.1263      2.00000
     21      10.0045      0.00000
     22      11.7890      0.00000
     23      11.9610      0.00000
     24      12.9488      0.00000
     25      12.9894      0.00000
     26      13.6095      0.00000
     27      13.9137      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3923      2.00000
      2     -19.3441      2.00000
      3     -14.1912      2.00000
      4     -14.1679      2.00000
      5     -11.5443      2.00000
      6     -11.5197      2.00000
      7      -8.2889      2.00000
      8      -8.1056      2.00000
      9      -6.1590      2.00000
     10      -5.9433      2.00000
     11      -4.9215      2.00000
     12      -4.8634      2.00000
     13      -3.7793      2.00000
     14      -3.1431      2.00000
     15      -1.9519      2.00000
     16      -1.7238      2.00000
     17       1.0784      2.00000
     18       1.3919      2.00000
     19       2.0547      2.00000
     20       2.4127      2.00000
     21      10.3362      0.00000
     22      11.4083      0.00000
     23      12.1427      0.00000
     24      12.2681      0.00000
     25      12.7650      0.00000
     26      13.0830      0.00000
     27      14.3338      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9539      2.00000
      2     -18.8997      2.00000
      3     -15.7059      2.00000
      4     -15.6694      2.00000
      5     -10.6645      2.00000
      6     -10.4768      2.00000
      7      -7.3969      2.00000
      8      -7.2767      2.00000
      9      -6.6930      2.00000
     10      -6.6056      2.00000
     11      -4.5763      2.00000
     12      -4.3555      2.00000
     13      -3.5752      2.00000
     14      -3.0038      2.00000
     15      -2.0294      2.00000
     16      -1.9769      2.00000
     17       0.8235      2.00000
     18       1.0494      2.00000
     19       1.4482      2.00000
     20       2.0969      2.00000
     21      10.6767      0.00000
     22      11.2316      0.00000
     23      11.6792      0.00000
     24      12.5435      0.00000
     25      13.1184      0.00000
     26      13.5446      0.00000
     27      14.1288      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6667      2.00000
      2     -17.6662      2.00000
      3     -17.6125      2.00000
      4     -17.6114      2.00000
      5      -9.2462      2.00000
      6      -9.2377      2.00000
      7      -8.9596      2.00000
      8      -8.9524      2.00000
      9      -4.3272      2.00000
     10      -4.3215      2.00000
     11      -4.1728      2.00000
     12      -4.1695      2.00000
     13      -3.2231      2.00000
     14      -3.2098      2.00000
     15      -3.1536      2.00000
     16      -3.1412      2.00000
     17       0.5072      2.00000
     18       0.5152      2.00000
     19       1.3234      2.00000
     20       1.3298      2.00000
     21      11.6698      0.00000
     22      11.6799      0.00000
     23      12.1644      0.00000
     24      12.1702      0.00000
     25      13.2210      0.00000
     26      13.2471      0.00000
     27      13.6514      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.8019      2.00000
      2     -16.1354      2.00000
      3     -15.3576      2.00000
      4     -15.1620      2.00000
      5     -11.6876      2.00000
      6      -9.8914      2.00000
      7      -9.3731      2.00000
      8      -7.6930      2.00000
      9      -6.7313      2.00000
     10      -6.1591      2.00000
     11      -5.3091      2.00000
     12      -5.0651      2.00000
     13      -3.8870      2.00000
     14      -3.4921      2.00000
     15      -2.2250      2.00000
     16      -1.3972      2.00000
     17       1.0467      2.00000
     18       2.1602      2.00000
     19       2.6165      2.00000
     20       3.3926      2.00000
     21      10.4408      0.00000
     22      10.7750      0.00000
     23      11.1424      0.00000
     24      11.4121      0.00000
     25      12.4727      0.00000
     26      12.8999      0.00000
     27      15.0645      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3245      2.00000
      2     -16.9234      2.00000
      3     -15.8623      2.00000
      4     -15.1741      2.00000
      5     -11.0503      2.00000
      6     -10.6062      2.00000
      7      -9.4718      2.00000
      8      -7.3855      2.00000
      9      -6.1370      2.00000
     10      -4.8953      2.00000
     11      -4.7395      2.00000
     12      -4.2643      2.00000
     13      -3.9412      2.00000
     14      -3.8006      2.00000
     15      -2.9679      2.00000
     16      -1.8116      2.00000
     17       1.0674      2.00000
     18       1.6466      2.00000
     19       1.8121      2.00000
     20       3.0620      2.00000
     21      10.4476      0.00000
     22      11.1227      0.00000
     23      12.0819      0.00000
     24      12.4460      0.00000
     25      12.8886      0.00000
     26      12.9481      0.00000
     27      14.2268      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0279      2.00000
      2     -18.9741      2.00000
      3     -15.2061      2.00000
      4     -15.1411      2.00000
      5     -11.8164      2.00000
      6     -11.7364      2.00000
      7      -6.7063      2.00000
      8      -6.6624      2.00000
      9      -6.2062      2.00000
     10      -5.6064      2.00000
     11      -5.0064      2.00000
     12      -4.5911      2.00000
     13      -3.0951      2.00000
     14      -3.0864      2.00000
     15      -2.8982      2.00000
     16      -2.7980      2.00000
     17       0.8633      2.00000
     18       1.5904      2.00000
     19       1.5981      2.00000
     20       2.4867      2.00000
     21      10.8728      0.00000
     22      11.7824      0.00000
     23      11.7878      0.00000
     24      12.0043      0.00000
     25      13.4817      0.00000
     26      13.6204      0.00000
     27      13.8527      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3655      2.00000
      2     -16.8901      2.00000
      3     -15.7677      2.00000
      4     -15.1601      2.00000
      5     -11.1415      2.00000
      6     -10.5458      2.00000
      7      -9.4994      2.00000
      8      -7.0788      2.00000
      9      -6.5504      2.00000
     10      -5.0111      2.00000
     11      -4.8420      2.00000
     12      -4.3458      2.00000
     13      -4.1286      2.00000
     14      -3.6437      2.00000
     15      -2.8980      2.00000
     16      -2.0683      2.00000
     17       1.6306      2.00000
     18       1.6667      2.00000
     19       2.3191      2.00000
     20       2.6674      2.00000
     21      10.6366      0.00000
     22      11.8997      0.00000
     23      12.2202      0.00000
     24      12.3613      0.00000
     25      13.2015      0.00000
     26      13.2411      0.00000
     27      13.7250      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4139      2.00000
      2     -17.7557      2.00000
      3     -14.8868      2.00000
      4     -14.2048      2.00000
      5     -11.5565      2.00000
      6     -11.2419      2.00000
      7      -7.8330      2.00000
      8      -7.5334      2.00000
      9      -7.3917      2.00000
     10      -6.6455      2.00000
     11      -4.9317      2.00000
     12      -4.0225      2.00000
     13      -3.8050      2.00000
     14      -3.1204      2.00000
     15      -2.8882      2.00000
     16      -1.2942      2.00000
     17       0.7197      2.00000
     18       1.9534      2.00000
     19       2.1563      2.00000
     20       3.1014      2.00000
     21      10.2191      0.00000
     22      10.8792      0.00000
     23      11.4070      0.00000
     24      11.8255      0.00000
     25      12.3714      0.00000
     26      13.1702      0.00000
     27      14.3660      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9522      2.00000
      2     -17.3567      2.00000
      3     -16.6042      2.00000
      4     -14.7436      2.00000
      5     -11.6346      2.00000
      6      -9.6134      2.00000
      7      -8.9887      2.00000
      8      -6.6708      2.00000
      9      -6.6608      2.00000
     10      -5.6749      2.00000
     11      -5.5489      2.00000
     12      -3.7612      2.00000
     13      -3.7416      2.00000
     14      -2.8966      2.00000
     15      -2.8442      2.00000
     16      -1.8028      2.00000
     17       0.6182      2.00000
     18       1.2743      2.00000
     19       1.7865      2.00000
     20       2.7759      2.00000
     21      10.4451      0.00000
     22      11.4322      0.00000
     23      11.6267      0.00000
     24      12.1620      0.00000
     25      13.0529      0.00000
     26      13.2001      0.00000
     27      13.9781      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6683      2.00000
      2     -18.6302      2.00000
      3     -16.1959      2.00000
      4     -16.1537      2.00000
      5     -10.8285      2.00000
      6     -10.6876      2.00000
      7      -7.5980      2.00000
      8      -7.4377      2.00000
      9      -5.4358      2.00000
     10      -5.1440      2.00000
     11      -4.5572      2.00000
     12      -4.3693      2.00000
     13      -3.1218      2.00000
     14      -3.0700      2.00000
     15      -2.9787      2.00000
     16      -2.8409      2.00000
     17       0.8493      2.00000
     18       1.2059      2.00000
     19       1.2847      2.00000
     20       1.9144      2.00000
     21      11.1401      0.00000
     22      11.2423      0.00000
     23      11.9084      0.00000
     24      12.2595      0.00000
     25      13.1857      0.00000
     26      13.6648      0.00000
     27      14.2368      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9817      2.00000
      2     -17.3202      2.00000
      3     -16.5814      2.00000
      4     -14.7411      2.00000
      5     -11.5584      2.00000
      6      -9.6758      2.00000
      7      -9.0467      2.00000
      8      -6.9394      2.00000
      9      -6.4316      2.00000
     10      -5.6974      2.00000
     11      -5.4646      2.00000
     12      -3.8939      2.00000
     13      -3.7483      2.00000
     14      -3.0796      2.00000
     15      -2.8013      2.00000
     16      -1.8510      2.00000
     17       0.9698      2.00000
     18       1.5919      2.00000
     19       1.7244      2.00000
     20       2.5007      2.00000
     21      10.2768      0.00000
     22      11.3863      0.00000
     23      12.0476      0.00000
     24      12.6724      0.00000
     25      12.8815      0.00000
     26      13.4841      0.00000
     27      13.8965      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3996      2.00000
      2     -19.3366      2.00000
      3     -14.1867      2.00000
      4     -14.1732      2.00000
      5     -11.6136      2.00000
      6     -11.4501      2.00000
      7      -8.3015      2.00000
      8      -8.0727      2.00000
      9      -6.1354      2.00000
     10      -6.0032      2.00000
     11      -4.9794      2.00000
     12      -4.7681      2.00000
     13      -3.8262      2.00000
     14      -3.1473      2.00000
     15      -1.9950      2.00000
     16      -1.6626      2.00000
     17       1.2732      2.00000
     18       1.3205      2.00000
     19       1.8144      2.00000
     20       2.5706      2.00000
     21      10.2664      0.00000
     22      11.6153      0.00000
     23      11.8350      0.00000
     24      12.3684      0.00000
     25      12.5102      0.00000
     26      13.3703      0.00000
     27      14.0557      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9542      2.00000
      2     -18.8994      2.00000
      3     -15.7057      2.00000
      4     -15.6697      2.00000
      5     -10.6675      2.00000
      6     -10.4738      2.00000
      7      -7.3915      2.00000
      8      -7.2825      2.00000
      9      -6.6921      2.00000
     10      -6.6066      2.00000
     11      -4.5791      2.00000
     12      -4.3493      2.00000
     13      -3.5816      2.00000
     14      -3.0009      2.00000
     15      -2.0257      2.00000
     16      -1.9804      2.00000
     17       0.8196      2.00000
     18       1.0560      2.00000
     19       1.4549      2.00000
     20       2.0875      2.00000
     21      10.6754      0.00000
     22      11.2369      0.00000
     23      11.6724      0.00000
     24      12.5464      0.00000
     25      13.1114      0.00000
     26      13.5485      0.00000
     27      14.1531      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6608      2.00000
      2     -17.6604      2.00000
      3     -17.6182      2.00000
      4     -17.6178      2.00000
      5      -9.1310      2.00000
      6      -9.1300      2.00000
      7      -9.0750      2.00000
      8      -9.0742      2.00000
      9      -4.3214      2.00000
     10      -4.3211      2.00000
     11      -4.1699      2.00000
     12      -4.1697      2.00000
     13      -3.1930      2.00000
     14      -3.1917      2.00000
     15      -3.1685      2.00000
     16      -3.1671      2.00000
     17       0.7700      2.00000
     18       0.7717      2.00000
     19       1.0354      2.00000
     20       1.0365      2.00000
     21      11.7781      0.00000
     22      11.7799      0.00000
     23      12.1651      0.00000
     24      12.1668      0.00000
     25      13.3989      0.00000
     26      13.4005      0.00000
     27      13.5334      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9540      2.00000
      2     -18.8996      2.00000
      3     -15.7055      2.00000
      4     -15.6699      2.00000
      5     -10.6674      2.00000
      6     -10.4737      2.00000
      7      -7.3920      2.00000
      8      -7.2819      2.00000
      9      -6.6919      2.00000
     10      -6.6070      2.00000
     11      -4.5799      2.00000
     12      -4.3487      2.00000
     13      -3.5815      2.00000
     14      -3.0015      2.00000
     15      -2.0267      2.00000
     16      -1.9790      2.00000
     17       0.8193      2.00000
     18       1.0564      2.00000
     19       1.4563      2.00000
     20       2.0859      2.00000
     21      10.6765      0.00000
     22      11.2368      0.00000
     23      11.6714      0.00000
     24      12.5477      0.00000
     25      13.1130      0.00000
     26      13.5467      0.00000
     27      14.1326      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4566      2.00000
      2     -17.7011      2.00000
      3     -14.8617      2.00000
      4     -14.1416      2.00000
      5     -11.5820      2.00000
      6     -11.1674      2.00000
      7      -7.8413      2.00000
      8      -7.6457      2.00000
      9      -7.5258      2.00000
     10      -6.4644      2.00000
     11      -5.4958      2.00000
     12      -3.9780      2.00000
     13      -3.8220      2.00000
     14      -2.9947      2.00000
     15      -2.9103      2.00000
     16      -1.3418      2.00000
     17       1.0331      2.00000
     18       2.0680      2.00000
     19       2.5475      2.00000
     20       2.7612      2.00000
     21       9.8104      0.00000
     22      11.1823      0.00000
     23      12.0284      0.00000
     24      12.3521      0.00000
     25      12.6554      0.00000
     26      13.2660      0.00000
     27      13.6490      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9824      2.00000
      2     -17.3193      2.00000
      3     -16.5829      2.00000
      4     -14.7396      2.00000
      5     -11.5545      2.00000
      6      -9.6780      2.00000
      7      -9.0396      2.00000
      8      -6.9453      2.00000
      9      -6.4286      2.00000
     10      -5.7102      2.00000
     11      -5.4634      2.00000
     12      -3.8970      2.00000
     13      -3.7406      2.00000
     14      -3.0834      2.00000
     15      -2.8026      2.00000
     16      -1.8551      2.00000
     17       0.9783      2.00000
     18       1.5877      2.00000
     19       1.7072      2.00000
     20       2.5190      2.00000
     21      10.2715      0.00000
     22      11.3954      0.00000
     23      12.0551      0.00000
     24      12.6830      0.00000
     25      12.8959      0.00000
     26      13.4591      0.00000
     27      13.8934      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6691      2.00000
      2     -18.6312      2.00000
      3     -16.1947      2.00000
      4     -16.1527      2.00000
      5     -10.8252      2.00000
      6     -10.6821      2.00000
      7      -7.6050      2.00000
      8      -7.4477      2.00000
      9      -5.4279      2.00000
     10      -5.1302      2.00000
     11      -4.5652      2.00000
     12      -4.3709      2.00000
     13      -3.1239      2.00000
     14      -3.0711      2.00000
     15      -2.9836      2.00000
     16      -2.8495      2.00000
     17       0.8416      2.00000
     18       1.2126      2.00000
     19       1.2827      2.00000
     20       1.9260      2.00000
     21      11.1482      0.00000
     22      11.2382      0.00000
     23      11.9041      0.00000
     24      12.2533      0.00000
     25      13.2039      0.00000
     26      13.6610      0.00000
     27      14.2346      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0110      2.00000
      2     -17.2836      2.00000
      3     -16.5599      2.00000
      4     -14.7381      2.00000
      5     -11.4732      2.00000
      6      -9.7423      2.00000
      7      -9.0947      2.00000
      8      -7.0863      2.00000
      9      -6.2682      2.00000
     10      -5.7803      2.00000
     11      -5.3959      2.00000
     12      -3.9788      2.00000
     13      -3.7748      2.00000
     14      -3.2620      2.00000
     15      -2.7937      2.00000
     16      -1.9005      2.00000
     17       1.3691      2.00000
     18       1.6980      2.00000
     19       2.0123      2.00000
     20       2.1253      2.00000
     21      10.0039      0.00000
     22      11.7880      0.00000
     23      11.9604      0.00000
     24      12.9509      0.00000
     25      12.9924      0.00000
     26      13.6095      0.00000
     27      13.9143      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7715      2.00000
      2     -16.2113      2.00000
      3     -15.3763      2.00000
      4     -15.1808      2.00000
      5     -11.6878      2.00000
      6      -9.8344      2.00000
      7      -9.5110      2.00000
      8      -7.7534      2.00000
      9      -6.3899      2.00000
     10      -6.1219      2.00000
     11      -5.2360      2.00000
     12      -5.0537      2.00000
     13      -3.6066      2.00000
     14      -3.4576      2.00000
     15      -2.3402      2.00000
     16      -1.4526      2.00000
     17       0.7966      2.00000
     18       2.1943      2.00000
     19       2.4382      2.00000
     20       3.3322      2.00000
     21      10.2893      0.00000
     22      10.5122      0.00000
     23      10.8382      0.00000
     24      11.3525      0.00000
     25      11.9240      0.00000
     26      12.8228      0.00000
     27      15.4324      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3241      2.00000
      2     -16.9223      2.00000
      3     -15.8635      2.00000
      4     -15.1747      2.00000
      5     -11.0538      2.00000
      6     -10.6087      2.00000
      7      -9.4714      2.00000
      8      -7.3872      2.00000
      9      -6.1321      2.00000
     10      -4.8886      2.00000
     11      -4.7378      2.00000
     12      -4.2555      2.00000
     13      -3.9502      2.00000
     14      -3.8029      2.00000
     15      -2.9650      2.00000
     16      -1.8097      2.00000
     17       1.0625      2.00000
     18       1.6618      2.00000
     19       1.8151      2.00000
     20       3.0478      2.00000
     21      10.4406      0.00000
     22      11.1181      0.00000
     23      12.0749      0.00000
     24      12.4375      0.00000
     25      12.8817      0.00000
     26      12.9475      0.00000
     27      14.2048      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.0012      2.00000
      2     -19.0002      2.00000
      3     -15.1750      2.00000
      4     -15.1728      2.00000
      5     -11.7814      2.00000
      6     -11.7781      2.00000
      7      -6.6933      2.00000
      8      -6.6893      2.00000
      9      -5.9493      2.00000
     10      -5.9469      2.00000
     11      -4.7505      2.00000
     12      -4.7497      2.00000
     13      -3.0820      2.00000
     14      -3.0803      2.00000
     15      -2.8506      2.00000
     16      -2.8495      2.00000
     17       1.1566      2.00000
     18       1.1635      2.00000
     19       2.0786      2.00000
     20       2.0805      2.00000
     21      11.4338      0.00000
     22      11.4372      0.00000
     23      11.8450      0.00000
     24      11.8475      0.00000
     25      13.5674      0.00000
     26      13.5684      0.00000
     27      13.9945      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4139      2.00000
      2     -17.7557      2.00000
      3     -14.8868      2.00000
      4     -14.2048      2.00000
      5     -11.5565      2.00000
      6     -11.2419      2.00000
      7      -7.8337      2.00000
      8      -7.5338      2.00000
      9      -7.3911      2.00000
     10      -6.6453      2.00000
     11      -4.9314      2.00000
     12      -4.0220      2.00000
     13      -3.8053      2.00000
     14      -3.1206      2.00000
     15      -2.8880      2.00000
     16      -1.2940      2.00000
     17       0.7199      2.00000
     18       1.9530      2.00000
     19       2.1564      2.00000
     20       3.1011      2.00000
     21      10.2190      0.00000
     22      10.8781      0.00000
     23      11.4074      0.00000
     24      11.8272      0.00000
     25      12.3710      0.00000
     26      13.1699      0.00000
     27      14.3637      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9817      2.00000
      2     -17.3203      2.00000
      3     -16.5815      2.00000
      4     -14.7408      2.00000
      5     -11.5580      2.00000
      6      -9.6756      2.00000
      7      -9.0480      2.00000
      8      -6.9397      2.00000
      9      -6.4321      2.00000
     10      -5.6981      2.00000
     11      -5.4625      2.00000
     12      -3.8918      2.00000
     13      -3.7484      2.00000
     14      -3.0788      2.00000
     15      -2.8025      2.00000
     16      -1.8523      2.00000
     17       0.9692      2.00000
     18       1.5926      2.00000
     19       1.7235      2.00000
     20       2.5014      2.00000
     21      10.2763      0.00000
     22      11.3850      0.00000
     23      12.0488      0.00000
     24      12.6741      0.00000
     25      12.8824      0.00000
     26      13.4830      0.00000
     27      13.8979      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6682      2.00000
      2     -18.6303      2.00000
      3     -16.1958      2.00000
      4     -16.1537      2.00000
      5     -10.8293      2.00000
      6     -10.6867      2.00000
      7      -7.5971      2.00000
      8      -7.4387      2.00000
      9      -5.4361      2.00000
     10      -5.1438      2.00000
     11      -4.5577      2.00000
     12      -4.3687      2.00000
     13      -3.1208      2.00000
     14      -3.0691      2.00000
     15      -2.9795      2.00000
     16      -2.8420      2.00000
     17       0.8498      2.00000
     18       1.2083      2.00000
     19       1.2829      2.00000
     20       1.9132      2.00000
     21      11.1395      0.00000
     22      11.2419      0.00000
     23      11.9089      0.00000
     24      12.2604      0.00000
     25      13.1863      0.00000
     26      13.6650      0.00000
     27      14.2386      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9523      2.00000
      2     -17.3565      2.00000
      3     -16.6041      2.00000
      4     -14.7438      2.00000
      5     -11.6350      2.00000
      6      -9.6136      2.00000
      7      -8.9874      2.00000
      8      -6.6704      2.00000
      9      -6.6607      2.00000
     10      -5.6746      2.00000
     11      -5.5503      2.00000
     12      -3.7621      2.00000
     13      -3.7420      2.00000
     14      -2.8967      2.00000
     15      -2.8445      2.00000
     16      -1.8012      2.00000
     17       0.6198      2.00000
     18       1.2740      2.00000
     19       1.7865      2.00000
     20       2.7747      2.00000
     21      10.4467      0.00000
     22      11.4305      0.00000
     23      11.6264      0.00000
     24      12.1623      0.00000
     25      13.0507      0.00000
     26      13.1998      0.00000
     27      13.9804      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3925      2.00000
      2     -19.3439      2.00000
      3     -14.1921      2.00000
      4     -14.1671      2.00000
      5     -11.5431      2.00000
      6     -11.5211      2.00000
      7      -8.2903      2.00000
      8      -8.1045      2.00000
      9      -6.1586      2.00000
     10      -5.9434      2.00000
     11      -4.9213      2.00000
     12      -4.8631      2.00000
     13      -3.7783      2.00000
     14      -3.1443      2.00000
     15      -1.9493      2.00000
     16      -1.7257      2.00000
     17       1.0801      2.00000
     18       1.3905      2.00000
     19       2.0534      2.00000
     20       2.4134      2.00000
     21      10.3359      0.00000
     22      11.4067      0.00000
     23      12.1415      0.00000
     24      12.2698      0.00000
     25      12.7668      0.00000
     26      13.0814      0.00000
     27      14.3336      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9540      2.00000
      2     -18.8996      2.00000
      3     -15.7058      2.00000
      4     -15.6696      2.00000
      5     -10.6647      2.00000
      6     -10.4769      2.00000
      7      -7.3970      2.00000
      8      -7.2769      2.00000
      9      -6.6926      2.00000
     10      -6.6055      2.00000
     11      -4.5771      2.00000
     12      -4.3542      2.00000
     13      -3.5743      2.00000
     14      -3.0053      2.00000
     15      -2.0284      2.00000
     16      -1.9775      2.00000
     17       0.8255      2.00000
     18       1.0482      2.00000
     19       1.4486      2.00000
     20       2.0955      2.00000
     21      10.6774      0.00000
     22      11.2307      0.00000
     23      11.6792      0.00000
     24      12.5448      0.00000
     25      13.1203      0.00000
     26      13.5416      0.00000
     27      14.1283      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6668      2.00000
      2     -17.6659      2.00000
      3     -17.6124      2.00000
      4     -17.6119      2.00000
      5      -9.2458      2.00000
      6      -9.2383      2.00000
      7      -8.9590      2.00000
      8      -8.9529      2.00000
      9      -4.3260      2.00000
     10      -4.3204      2.00000
     11      -4.1743      2.00000
     12      -4.1713      2.00000
     13      -3.2229      2.00000
     14      -3.2093      2.00000
     15      -3.1540      2.00000
     16      -3.1407      2.00000
     17       0.5099      2.00000
     18       0.5166      2.00000
     19       1.3215      2.00000
     20       1.3274      2.00000
     21      11.6691      0.00000
     22      11.6804      0.00000
     23      12.1652      0.00000
     24      12.1694      0.00000
     25      13.2206      0.00000
     26      13.2464      0.00000
     27      13.6650      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.602  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.943  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.750   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.744   0.001
 -0.002  -0.003   0.001  -0.000  -3.948  -0.002   0.001   7.751
  0.008   0.010   7.750   0.003  -0.002 -17.320  -0.007   0.003
 -0.017  -0.022   0.003   7.744   0.001  -0.007 -17.306  -0.004
  0.006   0.008  -0.002   0.001   7.751   0.003  -0.004 -17.323
 total augmentation occupancy for first ion, spin component:           1
  7.318  -3.235  -0.095   0.086  -0.006  -0.026   0.032  -0.007
 -3.235   1.525   0.098  -0.138   0.035   0.018  -0.025   0.006
 -0.095   0.098   1.527  -0.078   0.011   0.139   0.004  -0.003
  0.086  -0.138  -0.078   1.629  -0.055   0.004   0.130   0.002
 -0.006   0.035   0.011  -0.055   1.492  -0.003   0.002   0.139
 -0.026   0.018   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.025   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0035
    FORHF :  cpu time  149.3057: real time  150.0450
    FORNL :  cpu time    0.0435: real time    0.0436
    STRESS:  cpu time    0.1171: real time    0.1174
    FORCOR:  cpu time    0.0982: real time    0.0984
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96718

 E6    (eV) :    -1.0401
 E8    (eV) :    -0.9271
 % E8        : 47.13
    FORVDW:  cpu time    0.1402: real time    0.1407

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.15122    91.15122    91.15122
  Ewald     175.78183     1.03459 -1268.17598    -0.07149     0.10059    -1.04448
  Hartree   584.58562   484.60307  -349.68082    -0.01434     0.04602    -0.63724
  E(xc)    -131.29560  -131.49352  -132.26086    -0.00061     0.00029    -0.00010
  Local   -1285.31814 -1020.01964  1043.21321     0.07128    -0.13680     1.62955
  n-local   -71.54144   -74.67338   -83.01743    -0.00063     0.00039    -0.00817
  augment     2.50989     2.91634     4.27375     0.00041    -0.00023     0.00114
  Kinetic   673.25535   685.89094   733.95681     0.01868    -0.01056     0.04534
  Fock      -37.07020   -37.24655   -37.48375     0.00025    -0.00016     0.00020
  vdW        -1.97606    -2.00811    -1.89148    -0.00001    -0.00000    -0.00033
  -------------------------------------------------------------------------------------
  Total       0.08246     0.15496     0.08468     0.00354    -0.00047    -0.01409
  in kB       1.69050     3.17693     1.73601     0.07258    -0.00962    -0.28889
  external pressure =        2.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.15
      direct lattice vectors                 reciprocal lattice vectors
     3.984108286  0.000020016 -0.002613135     0.251067722  0.000005690  0.107529991
    -0.000153741  4.285896914  0.000132180     0.000070467  0.233320025  0.109224105
    -1.960665187 -2.142505421  4.577996591     0.000143308 -0.000006733  0.218494386

  length of vectors
     3.984109143  4.285896919  5.421493359     0.273125795  0.257620154  0.218494433


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.658E+01 -.352E+02 0.117E+03   0.833E+01 0.377E+02 -.122E+03   -.171E+01 -.242E+01 0.497E+01
   -.681E+01 0.352E+02 -.117E+03   0.858E+01 -.377E+02 0.122E+03   -.171E+01 0.242E+01 -.496E+01
   -.676E+01 -.352E+02 -.117E+03   0.852E+01 0.377E+02 0.122E+03   -.171E+01 -.242E+01 -.496E+01
   -.660E+01 0.352E+02 0.117E+03   0.835E+01 -.377E+02 -.122E+03   -.171E+01 0.242E+01 0.496E+01
   -.966E+01 -.238E+02 0.607E+02   0.113E+02 0.262E+02 -.664E+02   -.153E+01 -.229E+01 0.543E+01
   -.983E+01 0.238E+02 -.607E+02   0.115E+02 -.262E+02 0.664E+02   -.155E+01 0.230E+01 -.542E+01
   -.983E+01 -.237E+02 -.607E+02   0.115E+02 0.261E+02 0.664E+02   -.155E+01 -.229E+01 -.542E+01
   -.970E+01 0.238E+02 0.607E+02   0.113E+02 -.262E+02 -.664E+02   -.154E+01 0.231E+01 0.542E+01
   0.122E+02 -.392E+02 0.125E+03   -.199E+02 0.502E+02 -.143E+03   0.708E+01 -.101E+02 0.159E+02
   0.122E+02 0.392E+02 -.125E+03   -.198E+02 -.502E+02 0.142E+03   0.706E+01 0.101E+02 -.159E+02
   0.121E+02 -.392E+02 -.125E+03   -.198E+02 0.502E+02 0.143E+03   0.707E+01 -.101E+02 -.160E+02
   0.122E+02 0.392E+02 0.125E+03   -.199E+02 -.501E+02 -.143E+03   0.708E+01 0.101E+02 0.159E+02
 -----------------------------------------------------------------------------------------------
   -.170E+02 -.441E-02 -.156E-01   0.178E-13 0.142E-13 -.284E-13   0.153E+02 0.436E-02 0.154E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34132      1.71549      4.09747        -0.029437     -0.029021      0.126912
      0.31079      0.32610      0.72391        -0.023795      0.023061     -0.112016
      2.30288      1.71496      0.72296        -0.024074     -0.026499     -0.114981
     -1.65066      0.32655      4.09970        -0.027668      0.027768      0.123258
      0.62242      2.12418      3.12954         0.020478      0.013186     -0.043453
      0.59419     -0.08425      1.69088         0.017916     -0.004866      0.040742
      2.58671      2.12377      1.69041         0.019181      0.009527      0.039271
      2.61569     -0.08389      3.13034         0.015050     -0.007736     -0.050780
     -1.12021      1.66676      4.19317         0.010035      0.006078     -0.071205
      2.83345      0.37512      0.62724         0.006346     -0.012403      0.071504
      0.84128      1.66626      0.63009         0.006154      0.011662      0.063476
      0.87195      0.37549      4.19233         0.009814     -0.010758     -0.072729
 -----------------------------------------------------------------------------------
    total drift:                               -0.000907     -0.000560     -0.000090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09246670 eV

  energy  without entropy=      -97.09246670  energy(sigma->0) =      -97.09246670
  enthalpy is  TOTEN    =       -97.09241793 eV   P V=        0.00004878

 d Force =-0.4629310E-04[-0.808E-03, 0.716E-03]  d Energy =-0.1415949E-03 0.953E-04
 d Force = 0.4617459E+01[ 0.460E+01, 0.464E+01]  d Ewald  = 0.1041549E+02-0.580E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1037: real time    0.1041


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.8909: real time    0.8971
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0171: real time    0.0171
    ORTHCH:  cpu time    0.0145: real time    0.0146
    CHARGE:  cpu time    0.0693: real time    0.0695
 writing wavefunctions
     LOOP+:  cpu time 1627.8448: real time 1634.5793


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.2408: real time   98.4933
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0693: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   98.4142: real time   98.6675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2268564E-01  (-0.2946314E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4456056 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.89986411
  Ewald energy   TEWEN  =     -1085.33282552
  -Hartree energ DENC   =      -720.42700187
  -exchange      EXHF   =        92.42086584
  -V(xc)+E(xc)   XCENC  =       120.72010733
  PAW double counting   =      3712.33528129    -3722.02179520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.74495443
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.10259883 eV

  energy without entropy =      -95.10259883  energy(sigma->0) =      -95.10259883
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.2798: real time   98.7273
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.4509: real time   98.8989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1985927E-01  (-0.9883427E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4465063 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.89986411
  Ewald energy   TEWEN  =     -1085.33282552
  -Hartree energ DENC   =      -723.25445789
  -exchange      EXHF   =        92.48229005
  -V(xc)+E(xc)   XCENC  =       120.80056194
  PAW double counting   =      3704.06007210    -3713.76245916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.06336335
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12245810 eV

  energy without entropy =      -95.12245810  energy(sigma->0) =      -95.12245810
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.0848: real time   98.4988
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0703: real time    0.0705
    --------------------------------------------
      LOOP:  cpu time   98.2566: real time   98.6711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5572593E-02  (-0.3553574E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4454249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.89986411
  Ewald energy   TEWEN  =     -1085.33282552
  -Hartree energ DENC   =      -724.75174765
  -exchange      EXHF   =        92.50829839
  -V(xc)+E(xc)   XCENC  =       120.83544558
  PAW double counting   =      3699.25374603    -3708.96276769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.62590357
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12803069 eV

  energy without entropy =      -95.12803069  energy(sigma->0) =      -95.12803069
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.3426: real time   98.6268
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.5138: real time   98.7984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2159201E-02  (-0.1144125E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4446930 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.89986411
  Ewald energy   TEWEN  =     -1085.33282552
  -Hartree energ DENC   =      -724.51828362
  -exchange      EXHF   =        92.49560333
  -V(xc)+E(xc)   XCENC  =       120.81922027
  PAW double counting   =      3698.70439666    -3708.41020332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.83582142
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13018989 eV

  energy without entropy =      -95.13018989  energy(sigma->0) =      -95.13018989
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   97.9272: real time   98.5014
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0693: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.0979: real time   98.6725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4943440E-03  (-0.2453783E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4449594 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.89986411
  Ewald energy   TEWEN  =     -1085.33282552
  -Hartree energ DENC   =      -724.05982592
  -exchange      EXHF   =        92.48433273
  -V(xc)+E(xc)   XCENC  =       120.80372088
  PAW double counting   =      3698.18885444    -3707.89201201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.27065259
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13068424 eV

  energy without entropy =      -95.13068424  energy(sigma->0) =      -95.13068424
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0048: real time    0.0049
    TRIAL :  cpu time   98.3374: real time   98.5930
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.5084: real time   98.7645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1252927E-03  (-0.1682711E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4453587 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.89986411
  Ewald energy   TEWEN  =     -1085.33282552
  -Hartree energ DENC   =      -724.06594214
  -exchange      EXHF   =        92.48736933
  -V(xc)+E(xc)   XCENC  =       120.80666171
  PAW double counting   =      3697.12899735    -3706.83328949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.26950452
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13080953 eV

  energy without entropy =      -95.13080953  energy(sigma->0) =      -95.13080953
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.0965
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.4912: real time   98.9486
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.6621: real time   99.1201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1052809E-03  (-0.8093866E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4454393 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.89986411
  Ewald energy   TEWEN  =     -1085.33282552
  -Hartree energ DENC   =      -724.22348515
  -exchange      EXHF   =        92.49303919
  -V(xc)+E(xc)   XCENC  =       120.81352284
  PAW double counting   =      3696.72347893    -3706.42935465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.12301418
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13091481 eV

  energy without entropy =      -95.13091481  energy(sigma->0) =      -95.13091481
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   98.2344: real time   98.6382
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.4055: real time   98.8098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5404193E-04  (-0.4163969E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4452930 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.89986411
  Ewald energy   TEWEN  =     -1085.33282552
  -Hartree energ DENC   =      -724.28892062
  -exchange      EXHF   =        92.49477526
  -V(xc)+E(xc)   XCENC  =       120.81572554
  PAW double counting   =      3697.16904582    -3706.87519720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.06129587
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13096885 eV

  energy without entropy =      -95.13096885  energy(sigma->0) =      -95.13096885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0050
    TRIAL :  cpu time   98.4701: real time   98.9006
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.6411: real time   99.0721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2744765E-04  (-0.1469951E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4451780 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.89986411
  Ewald energy   TEWEN  =     -1085.33282552
  -Hartree energ DENC   =      -724.26209825
  -exchange      EXHF   =        92.49368680
  -V(xc)+E(xc)   XCENC  =       120.81437198
  PAW double counting   =      3697.83558430    -3707.54112633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.08631302
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13099630 eV

  energy without entropy =      -95.13099630  energy(sigma->0) =      -95.13099630
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.0966
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.3223: real time   98.7504
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.4934: real time   98.9218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9021809E-05  (-0.4960141E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4451701 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.89986411
  Ewald energy   TEWEN  =     -1085.33282552
  -Hartree energ DENC   =      -724.23511399
  -exchange      EXHF   =        92.49294353
  -V(xc)+E(xc)   XCENC  =       120.81339015
  PAW double counting   =      3698.14243206    -3707.84752803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.11202726
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13100532 eV

  energy without entropy =      -95.13100532  energy(sigma->0) =      -95.13100532
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   98.6295: real time   98.8917
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.8009: real time   99.0636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3252034E-05  (-0.1981008E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4451938 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.89986411
  Ewald energy   TEWEN  =     -1085.33282552
  -Hartree energ DENC   =      -724.23697788
  -exchange      EXHF   =        92.49315735
  -V(xc)+E(xc)   XCENC  =       120.81363359
  PAW double counting   =      3698.11658242    -3707.82166632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.11063595
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13100857 eV

  energy without entropy =      -95.13100857  energy(sigma->0) =      -95.13100857
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0967
    SETDIJ:  cpu time    0.0046: real time    0.0047
    TRIAL :  cpu time   98.2898: real time   98.7474
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.4610: real time   98.9192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1327669E-05  (-0.9078536E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4452007 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.89986411
  Ewald energy   TEWEN  =     -1085.33282552
  -Hartree energ DENC   =      -724.24511508
  -exchange      EXHF   =        92.49347488
  -V(xc)+E(xc)   XCENC  =       120.81404312
  PAW double counting   =      3698.01119212    -3707.71638458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.10311858
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13100990 eV

  energy without entropy =      -95.13100990  energy(sigma->0) =      -95.13100990
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   98.5733: real time   98.9656
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   98.0313: real time   98.4750
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time  196.7759: real time  197.6124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6565192E-06  (-0.4971630E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4451918 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.89986411
  Ewald energy   TEWEN  =     -1085.33282552
  -Hartree energ DENC   =      -724.24647990
  -exchange      EXHF   =        92.49339403
  -V(xc)+E(xc)   XCENC  =       120.81410612
  PAW double counting   =      3697.94650529    -3707.65173686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.10181101
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13101056 eV

  energy without entropy =      -95.13101056  energy(sigma->0) =      -95.13101056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0428


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.9136       2 -48.9144       3 -48.9139       4 -48.9139       5 -30.2684
       6 -30.2669       7 -30.2671       8 -30.2697       9 -60.7518      10 -60.7510
      11 -60.7516      12 -60.7512
 
 
 
 E-fermi :   3.4376     XC(G=0):  -8.4454     alpha+bet :-10.9598


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8586      2.00000
      2     -16.0842      2.00000
      3     -15.3743      2.00000
      4     -15.1758      2.00000
      5     -11.7150      2.00000
      6      -9.9641      2.00000
      7      -9.2394      2.00000
      8      -7.5599      2.00000
      9      -7.1855      2.00000
     10      -6.2208      2.00000
     11      -5.5432      2.00000
     12      -4.8624      2.00000
     13      -4.2922      2.00000
     14      -3.5363      2.00000
     15      -2.1799      2.00000
     16      -1.3756      2.00000
     17       1.3123      2.00000
     18       2.1761      2.00000
     19       2.9895      2.00000
     20       3.1081      2.00000
     21      10.3706      0.00000
     22      11.0580      0.00000
     23      11.2492      0.00000
     24      12.3612      0.00000
     25      12.9113      0.00000
     26      12.9273      0.00000
     27      14.2319      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3934      2.00000
      2     -16.9218      2.00000
      3     -15.7913      2.00000
      4     -15.1938      2.00000
      5     -11.1562      2.00000
      6     -10.5729      2.00000
      7      -9.5281      2.00000
      8      -7.0921      2.00000
      9      -6.5820      2.00000
     10      -5.0383      2.00000
     11      -4.8592      2.00000
     12      -4.3747      2.00000
     13      -4.1404      2.00000
     14      -3.6792      2.00000
     15      -2.9262      2.00000
     16      -2.0950      2.00000
     17       1.6052      2.00000
     18       1.6302      2.00000
     19       2.2716      2.00000
     20       2.6694      2.00000
     21      10.5919      0.00000
     22      11.8905      0.00000
     23      12.2156      0.00000
     24      12.3284      0.00000
     25      13.1735      0.00000
     26      13.2218      0.00000
     27      13.7174      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.0311      2.00000
      2     -19.0303      2.00000
      3     -15.2012      2.00000
      4     -15.1996      2.00000
      5     -11.8020      2.00000
      6     -11.7993      2.00000
      7      -6.7285      2.00000
      8      -6.7258      2.00000
      9      -5.9539      2.00000
     10      -5.9529      2.00000
     11      -4.7821      2.00000
     12      -4.7817      2.00000
     13      -3.1150      2.00000
     14      -3.1132      2.00000
     15      -2.8773      2.00000
     16      -2.8766      2.00000
     17       1.1133      2.00000
     18       1.1182      2.00000
     19       2.0729      2.00000
     20       2.0745      2.00000
     21      11.4143      0.00000
     22      11.4157      0.00000
     23      11.8198      0.00000
     24      11.8212      0.00000
     25      13.5492      0.00000
     26      13.5493      0.00000
     27      13.9779      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4838      2.00000
      2     -17.7290      2.00000
      3     -14.8945      2.00000
      4     -14.1743      2.00000
      5     -11.6078      2.00000
      6     -11.1893      2.00000
      7      -7.8556      2.00000
      8      -7.6690      2.00000
      9      -7.5546      2.00000
     10      -6.4951      2.00000
     11      -5.5069      2.00000
     12      -3.9965      2.00000
     13      -3.8530      2.00000
     14      -3.0171      2.00000
     15      -2.9346      2.00000
     16      -1.3683      2.00000
     17       1.0020      2.00000
     18       2.0382      2.00000
     19       2.5182      2.00000
     20       2.7463      2.00000
     21       9.7713      0.00000
     22      11.1590      0.00000
     23      11.9955      0.00000
     24      12.3194      0.00000
     25      12.6243      0.00000
     26      13.2225      0.00000
     27      13.6161      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0104      2.00000
      2     -17.3467      2.00000
      3     -16.6130      2.00000
      4     -14.7701      2.00000
      5     -11.5767      2.00000
      6      -9.7046      2.00000
      7      -9.0649      2.00000
      8      -6.9650      2.00000
      9      -6.4547      2.00000
     10      -5.7313      2.00000
     11      -5.4911      2.00000
     12      -3.9145      2.00000
     13      -3.7576      2.00000
     14      -3.1076      2.00000
     15      -2.8339      2.00000
     16      -1.8809      2.00000
     17       0.9496      2.00000
     18       1.5599      2.00000
     19       1.6799      2.00000
     20       2.4965      2.00000
     21      10.2270      0.00000
     22      11.3736      0.00000
     23      12.0256      0.00000
     24      12.6507      0.00000
     25      12.8631      0.00000
     26      13.4229      0.00000
     27      13.8688      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6972      2.00000
      2     -18.6605      2.00000
      3     -16.2225      2.00000
      4     -16.1817      2.00000
      5     -10.8471      2.00000
      6     -10.7097      2.00000
      7      -7.6269      2.00000
      8      -7.4721      2.00000
      9      -5.4451      2.00000
     10      -5.1537      2.00000
     11      -4.5882      2.00000
     12      -4.3995      2.00000
     13      -3.1443      2.00000
     14      -3.1002      2.00000
     15      -3.0102      2.00000
     16      -2.8697      2.00000
     17       0.8137      2.00000
     18       1.1875      2.00000
     19       1.2544      2.00000
     20       1.8965      2.00000
     21      11.1130      0.00000
     22      11.1992      0.00000
     23      11.8787      0.00000
     24      12.2199      0.00000
     25      13.1677      0.00000
     26      13.6271      0.00000
     27      14.2018      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0381      2.00000
      2     -17.3119      2.00000
      3     -16.5906      2.00000
      4     -14.7690      2.00000
      5     -11.4983      2.00000
      6      -9.7673      2.00000
      7      -9.1168      2.00000
      8      -7.1027      2.00000
      9      -6.2966      2.00000
     10      -5.7978      2.00000
     11      -5.4277      2.00000
     12      -3.9996      2.00000
     13      -3.7915      2.00000
     14      -3.2810      2.00000
     15      -2.8253      2.00000
     16      -1.9259      2.00000
     17       1.3376      2.00000
     18       1.6618      2.00000
     19       2.0018      2.00000
     20       2.0927      2.00000
     21       9.9672      0.00000
     22      11.7651      0.00000
     23      11.9326      0.00000
     24      12.9174      0.00000
     25      12.9556      0.00000
     26      13.5572      0.00000
     27      13.8801      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.4191      2.00000
      2     -19.3724      2.00000
      3     -14.2239      2.00000
      4     -14.2012      2.00000
      5     -11.5662      2.00000
      6     -11.5428      2.00000
      7      -8.3121      2.00000
      8      -8.1338      2.00000
      9      -6.1737      2.00000
     10      -5.9634      2.00000
     11      -4.9478      2.00000
     12      -4.8893      2.00000
     13      -3.7974      2.00000
     14      -3.1710      2.00000
     15      -1.9755      2.00000
     16      -1.7521      2.00000
     17       1.0549      2.00000
     18       1.3607      2.00000
     19       2.0358      2.00000
     20       2.3849      2.00000
     21      10.2899      0.00000
     22      11.3818      0.00000
     23      12.1079      0.00000
     24      12.2447      0.00000
     25      12.7387      0.00000
     26      13.0417      0.00000
     27      14.3064      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9808      2.00000
      2     -18.9284      2.00000
      3     -15.7354      2.00000
      4     -15.7003      2.00000
      5     -10.6858      2.00000
      6     -10.5034      2.00000
      7      -7.4174      2.00000
      8      -7.3005      2.00000
      9      -6.7193      2.00000
     10      -6.6339      2.00000
     11      -4.5970      2.00000
     12      -4.3793      2.00000
     13      -3.5889      2.00000
     14      -3.0265      2.00000
     15      -2.0566      2.00000
     16      -2.0032      2.00000
     17       0.7975      2.00000
     18       1.0187      2.00000
     19       1.4255      2.00000
     20       2.0648      2.00000
     21      10.6346      0.00000
     22      11.2016      0.00000
     23      11.6517      0.00000
     24      12.5108      0.00000
     25      13.0887      0.00000
     26      13.5079      0.00000
     27      14.0904      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6944      2.00000
      2     -17.6938      2.00000
      3     -17.6419      2.00000
      4     -17.6411      2.00000
      5      -9.2662      2.00000
      6      -9.2579      2.00000
      7      -8.9874      2.00000
      8      -8.9805      2.00000
      9      -4.3483      2.00000
     10      -4.3429      2.00000
     11      -4.1992      2.00000
     12      -4.1960      2.00000
     13      -3.2434      2.00000
     14      -3.2301      2.00000
     15      -3.1771      2.00000
     16      -3.1645      2.00000
     17       0.4831      2.00000
     18       0.4910      2.00000
     19       1.2880      2.00000
     20       1.2941      2.00000
     21      11.6368      0.00000
     22      11.6468      0.00000
     23      12.1324      0.00000
     24      12.1376      0.00000
     25      13.1803      0.00000
     26      13.2071      0.00000
     27      13.6240      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.8298      2.00000
      2     -16.1575      2.00000
      3     -15.3926      2.00000
      4     -15.1942      2.00000
      5     -11.7148      2.00000
      6      -9.9092      2.00000
      7      -9.3973      2.00000
      8      -7.7232      2.00000
      9      -6.7521      2.00000
     10      -6.1860      2.00000
     11      -5.3262      2.00000
     12      -5.0981      2.00000
     13      -3.9080      2.00000
     14      -3.5063      2.00000
     15      -2.2497      2.00000
     16      -1.4241      2.00000
     17       1.0204      2.00000
     18       2.1282      2.00000
     19       2.5919      2.00000
     20       3.3719      2.00000
     21      10.3933      0.00000
     22      10.7532      0.00000
     23      11.1162      0.00000
     24      11.3796      0.00000
     25      12.4457      0.00000
     26      12.8729      0.00000
     27      15.0151      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3533      2.00000
      2     -16.9529      2.00000
      3     -15.8841      2.00000
      4     -15.2080      2.00000
      5     -11.0710      2.00000
      6     -10.6344      2.00000
      7      -9.5010      2.00000
      8      -7.4046      2.00000
      9      -6.1630      2.00000
     10      -4.9130      2.00000
     11      -4.7669      2.00000
     12      -4.2858      2.00000
     13      -3.9596      2.00000
     14      -3.8342      2.00000
     15      -2.9926      2.00000
     16      -1.8374      2.00000
     17       1.0476      2.00000
     18       1.6255      2.00000
     19       1.7774      2.00000
     20       3.0374      2.00000
     21      10.3978      0.00000
     22      11.1027      0.00000
     23      12.0593      0.00000
     24      12.4183      0.00000
     25      12.8604      0.00000
     26      12.9215      0.00000
     27      14.1877      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0558      2.00000
      2     -19.0038      2.00000
      3     -15.2334      2.00000
      4     -15.1707      2.00000
      5     -11.8407      2.00000
      6     -11.7623      2.00000
      7      -6.7290      2.00000
      8      -6.6865      2.00000
      9      -6.2220      2.00000
     10      -5.6355      2.00000
     11      -5.0245      2.00000
     12      -4.6173      2.00000
     13      -3.1172      2.00000
     14      -3.1074      2.00000
     15      -2.9277      2.00000
     16      -2.8279      2.00000
     17       0.8353      2.00000
     18       1.5547      2.00000
     19       1.5862      2.00000
     20       2.4558      2.00000
     21      10.8345      0.00000
     22      11.7437      0.00000
     23      11.7577      0.00000
     24      11.9743      0.00000
     25      13.4552      0.00000
     26      13.5975      0.00000
     27      13.8170      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3929      2.00000
      2     -16.9207      2.00000
      3     -15.7924      2.00000
      4     -15.1944      2.00000
      5     -11.1597      2.00000
      6     -10.5755      2.00000
      7      -9.5277      2.00000
      8      -7.0987      2.00000
      9      -6.5719      2.00000
     10      -5.0260      2.00000
     11      -4.8661      2.00000
     12      -4.3676      2.00000
     13      -4.1454      2.00000
     14      -3.6799      2.00000
     15      -2.9240      2.00000
     16      -2.0929      2.00000
     17       1.6005      2.00000
     18       1.6335      2.00000
     19       2.2880      2.00000
     20       2.6545      2.00000
     21      10.5915      0.00000
     22      11.8728      0.00000
     23      12.1947      0.00000
     24      12.3310      0.00000
     25      13.1712      0.00000
     26      13.2120      0.00000
     27      13.6955      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4424      2.00000
      2     -17.7817      2.00000
      3     -14.9187      2.00000
      4     -14.2357      2.00000
      5     -11.5830      2.00000
      6     -11.2626      2.00000
      7      -7.8489      2.00000
      8      -7.5632      2.00000
      9      -7.4187      2.00000
     10      -6.6750      2.00000
     11      -4.9505      2.00000
     12      -4.0486      2.00000
     13      -3.8272      2.00000
     14      -3.1373      2.00000
     15      -2.9163      2.00000
     16      -1.3173      2.00000
     17       0.6927      2.00000
     18       1.9300      2.00000
     19       2.1287      2.00000
     20       3.0771      2.00000
     21      10.1661      0.00000
     22      10.8557      0.00000
     23      11.3813      0.00000
     24      11.7950      0.00000
     25      12.3461      0.00000
     26      13.1473      0.00000
     27      14.3223      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9812      2.00000
      2     -17.3827      2.00000
      3     -16.6335      2.00000
      4     -14.7744      2.00000
      5     -11.6555      2.00000
      6      -9.6423      2.00000
      7      -9.0143      2.00000
      8      -6.6979      2.00000
      9      -6.6811      2.00000
     10      -5.6934      2.00000
     11      -5.5781      2.00000
     12      -3.7814      2.00000
     13      -3.7589      2.00000
     14      -2.9265      2.00000
     15      -2.8716      2.00000
     16      -1.8255      2.00000
     17       0.5960      2.00000
     18       1.2540      2.00000
     19       1.7524      2.00000
     20       2.7483      2.00000
     21      10.3928      0.00000
     22      11.4084      0.00000
     23      11.5989      0.00000
     24      12.1336      0.00000
     25      13.0241      0.00000
     26      13.1755      0.00000
     27      13.9490      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6963      2.00000
      2     -18.6596      2.00000
      3     -16.2235      2.00000
      4     -16.1828      2.00000
      5     -10.8514      2.00000
      6     -10.7141      2.00000
      7      -7.6188      2.00000
      8      -7.4636      2.00000
      9      -5.4533      2.00000
     10      -5.1672      2.00000
     11      -4.5808      2.00000
     12      -4.3972      2.00000
     13      -3.1426      2.00000
     14      -3.0983      2.00000
     15      -3.0046      2.00000
     16      -2.8622      2.00000
     17       0.8224      2.00000
     18       1.1831      2.00000
     19       1.2548      2.00000
     20       1.8831      2.00000
     21      11.1042      0.00000
     22      11.2031      0.00000
     23      11.8830      0.00000
     24      12.2268      0.00000
     25      13.1505      0.00000
     26      13.6310      0.00000
     27      14.2033      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0097      2.00000
      2     -17.3475      2.00000
      3     -16.6114      2.00000
      4     -14.7718      2.00000
      5     -11.5810      2.00000
      6      -9.7026      2.00000
      7      -9.0711      2.00000
      8      -6.9589      2.00000
      9      -6.4575      2.00000
     10      -5.7185      2.00000
     11      -5.4928      2.00000
     12      -3.9117      2.00000
     13      -3.7665      2.00000
     14      -3.1027      2.00000
     15      -2.8331      2.00000
     16      -1.8757      2.00000
     17       0.9426      2.00000
     18       1.5628      2.00000
     19       1.6980      2.00000
     20       2.4768      2.00000
     21      10.2327      0.00000
     22      11.3642      0.00000
     23      12.0182      0.00000
     24      12.6402      0.00000
     25      12.8470      0.00000
     26      13.4477      0.00000
     27      13.8686      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.4261      2.00000
      2     -19.3652      2.00000
      3     -14.2194      2.00000
      4     -14.2066      2.00000
      5     -11.6338      2.00000
      6     -11.4748      2.00000
      7      -8.3249      2.00000
      8      -8.1017      2.00000
      9      -6.1505      2.00000
     10      -6.0211      2.00000
     11      -5.0044      2.00000
     12      -4.7974      2.00000
     13      -3.8423      2.00000
     14      -3.1752      2.00000
     15      -2.0206      2.00000
     16      -1.6896      2.00000
     17       1.2476      2.00000
     18       1.2887      2.00000
     19       1.7986      2.00000
     20       2.5412      2.00000
     21      10.2202      0.00000
     22      11.5736      0.00000
     23      11.8217      0.00000
     24      12.3429      0.00000
     25      12.4806      0.00000
     26      13.3290      0.00000
     27      14.0342      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9810      2.00000
      2     -18.9282      2.00000
      3     -15.7352      2.00000
      4     -15.7005      2.00000
      5     -10.6888      2.00000
      6     -10.5003      2.00000
      7      -7.4121      2.00000
      8      -7.3061      2.00000
      9      -6.7184      2.00000
     10      -6.6350      2.00000
     11      -4.5999      2.00000
     12      -4.3732      2.00000
     13      -3.5953      2.00000
     14      -3.0235      2.00000
     15      -2.0534      2.00000
     16      -2.0062      2.00000
     17       0.7932      2.00000
     18       1.0255      2.00000
     19       1.4326      2.00000
     20       2.0552      2.00000
     21      10.6332      0.00000
     22      11.2070      0.00000
     23      11.6449      0.00000
     24      12.5136      0.00000
     25      13.0818      0.00000
     26      13.5121      0.00000
     27      14.1113      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6886      2.00000
      2     -17.6883      2.00000
      3     -17.6475      2.00000
      4     -17.6472      2.00000
      5      -9.1539      2.00000
      6      -9.1531      2.00000
      7      -9.0995      2.00000
      8      -9.0989      2.00000
      9      -4.3430      2.00000
     10      -4.3427      2.00000
     11      -4.1963      2.00000
     12      -4.1960      2.00000
     13      -3.2146      2.00000
     14      -3.2135      2.00000
     15      -3.1907      2.00000
     16      -3.1896      2.00000
     17       0.7432      2.00000
     18       0.7444      2.00000
     19       1.0039      2.00000
     20       1.0048      2.00000
     21      11.7431      0.00000
     22      11.7444      0.00000
     23      12.1339      0.00000
     24      12.1350      0.00000
     25      13.3632      0.00000
     26      13.3642      0.00000
     27      13.5018      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9809      2.00000
      2     -18.9283      2.00000
      3     -15.7350      2.00000
      4     -15.7007      2.00000
      5     -10.6887      2.00000
      6     -10.5002      2.00000
      7      -7.4125      2.00000
      8      -7.3057      2.00000
      9      -6.7183      2.00000
     10      -6.6352      2.00000
     11      -4.6005      2.00000
     12      -4.3727      2.00000
     13      -3.5952      2.00000
     14      -3.0240      2.00000
     15      -2.0541      2.00000
     16      -2.0052      2.00000
     17       0.7930      2.00000
     18       1.0258      2.00000
     19       1.4337      2.00000
     20       2.0540      2.00000
     21      10.6341      0.00000
     22      11.2068      0.00000
     23      11.6442      0.00000
     24      12.5145      0.00000
     25      13.0832      0.00000
     26      13.5106      0.00000
     27      14.0943      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4837      2.00000
      2     -17.7290      2.00000
      3     -14.8945      2.00000
      4     -14.1744      2.00000
      5     -11.6078      2.00000
      6     -11.1893      2.00000
      7      -7.8565      2.00000
      8      -7.6687      2.00000
      9      -7.5542      2.00000
     10      -6.4950      2.00000
     11      -5.5066      2.00000
     12      -3.9964      2.00000
     13      -3.8529      2.00000
     14      -3.0176      2.00000
     15      -2.9342      2.00000
     16      -1.3682      2.00000
     17       1.0023      2.00000
     18       2.0379      2.00000
     19       2.5181      2.00000
     20       2.7462      2.00000
     21       9.7713      0.00000
     22      11.1588      0.00000
     23      11.9964      0.00000
     24      12.3191      0.00000
     25      12.6247      0.00000
     26      13.2199      0.00000
     27      13.6159      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0104      2.00000
      2     -17.3466      2.00000
      3     -16.6129      2.00000
      4     -14.7704      2.00000
      5     -11.5771      2.00000
      6      -9.7048      2.00000
      7      -9.0640      2.00000
      8      -6.9648      2.00000
      9      -6.4546      2.00000
     10      -5.7312      2.00000
     11      -5.4918      2.00000
     12      -3.9154      2.00000
     13      -3.7580      2.00000
     14      -3.1067      2.00000
     15      -2.8343      2.00000
     16      -1.8799      2.00000
     17       0.9511      2.00000
     18       1.5587      2.00000
     19       1.6805      2.00000
     20       2.4954      2.00000
     21      10.2274      0.00000
     22      11.3737      0.00000
     23      12.0257      0.00000
     24      12.6507      0.00000
     25      12.8620      0.00000
     26      13.4220      0.00000
     27      13.8666      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6971      2.00000
      2     -18.6605      2.00000
      3     -16.2224      2.00000
      4     -16.1818      2.00000
      5     -10.8479      2.00000
      6     -10.7088      2.00000
      7      -7.6260      2.00000
      8      -7.4732      2.00000
      9      -5.4454      2.00000
     10      -5.1535      2.00000
     11      -4.5886      2.00000
     12      -4.3990      2.00000
     13      -3.1440      2.00000
     14      -3.0994      2.00000
     15      -3.0101      2.00000
     16      -2.8709      2.00000
     17       0.8145      2.00000
     18       1.1874      2.00000
     19       1.2550      2.00000
     20       1.8951      2.00000
     21      11.1126      0.00000
     22      11.1990      0.00000
     23      11.8785      0.00000
     24      12.2207      0.00000
     25      13.1688      0.00000
     26      13.6270      0.00000
     27      14.2012      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0381      2.00000
      2     -17.3121      2.00000
      3     -16.5907      2.00000
      4     -14.7688      2.00000
      5     -11.4980      2.00000
      6      -9.7671      2.00000
      7      -9.1177      2.00000
      8      -7.1030      2.00000
      9      -6.2973      2.00000
     10      -5.7982      2.00000
     11      -5.4261      2.00000
     12      -3.9975      2.00000
     13      -3.7914      2.00000
     14      -3.2819      2.00000
     15      -2.8258      2.00000
     16      -1.9265      2.00000
     17       1.3367      2.00000
     18       1.6626      2.00000
     19       2.0025      2.00000
     20       2.0920      2.00000
     21       9.9668      0.00000
     22      11.7643      0.00000
     23      11.9321      0.00000
     24      12.9190      0.00000
     25      12.9579      0.00000
     26      13.5571      0.00000
     27      13.8807      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.8003      2.00000
      2     -16.2311      2.00000
      3     -15.4106      2.00000
      4     -15.2123      2.00000
      5     -11.7151      2.00000
      6      -9.8540      2.00000
      7      -9.5318      2.00000
      8      -7.7845      2.00000
      9      -6.4172      2.00000
     10      -6.1499      2.00000
     11      -5.2673      2.00000
     12      -5.0772      2.00000
     13      -3.6283      2.00000
     14      -3.4718      2.00000
     15      -2.3616      2.00000
     16      -1.4770      2.00000
     17       0.7736      2.00000
     18       2.1777      2.00000
     19       2.3989      2.00000
     20       3.3102      2.00000
     21      10.2570      0.00000
     22      10.4707      0.00000
     23      10.8188      0.00000
     24      11.3188      0.00000
     25      11.9011      0.00000
     26      12.7969      0.00000
     27      15.3732      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3528      2.00000
      2     -16.9518      2.00000
      3     -15.8852      2.00000
      4     -15.2086      2.00000
      5     -11.0745      2.00000
      6     -10.6369      2.00000
      7      -9.5006      2.00000
      8      -7.4064      2.00000
      9      -6.1579      2.00000
     10      -4.9066      2.00000
     11      -4.7650      2.00000
     12      -4.2770      2.00000
     13      -3.9686      2.00000
     14      -3.8367      2.00000
     15      -2.9897      2.00000
     16      -1.8354      2.00000
     17       1.0427      2.00000
     18       1.6409      2.00000
     19       1.7804      2.00000
     20       3.0231      2.00000
     21      10.3908      0.00000
     22      11.0979      0.00000
     23      12.0522      0.00000
     24      12.4092      0.00000
     25      12.8535      0.00000
     26      12.9212      0.00000
     27      14.1658      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.0298      2.00000
      2     -19.0291      2.00000
      3     -15.2032      2.00000
      4     -15.2015      2.00000
      5     -11.8060      2.00000
      6     -11.8035      2.00000
      7      -6.7156      2.00000
      8      -6.7125      2.00000
      9      -5.9705      2.00000
     10      -5.9686      2.00000
     11      -4.7740      2.00000
     12      -4.7735      2.00000
     13      -3.1039      2.00000
     14      -3.1025      2.00000
     15      -2.8797      2.00000
     16      -2.8788      2.00000
     17       1.1281      2.00000
     18       1.1335      2.00000
     19       2.0553      2.00000
     20       2.0568      2.00000
     21      11.3929      0.00000
     22      11.3956      0.00000
     23      11.8167      0.00000
     24      11.8185      0.00000
     25      13.5386      0.00000
     26      13.5395      0.00000
     27      13.9684      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4424      2.00000
      2     -17.7817      2.00000
      3     -14.9187      2.00000
      4     -14.2357      2.00000
      5     -11.5830      2.00000
      6     -11.2627      2.00000
      7      -7.8494      2.00000
      8      -7.5635      2.00000
      9      -7.4182      2.00000
     10      -6.6749      2.00000
     11      -4.9502      2.00000
     12      -4.0483      2.00000
     13      -3.8274      2.00000
     14      -3.1374      2.00000
     15      -2.9162      2.00000
     16      -1.3172      2.00000
     17       0.6929      2.00000
     18       1.9296      2.00000
     19       2.1288      2.00000
     20       3.0769      2.00000
     21      10.1660      0.00000
     22      10.8548      0.00000
     23      11.3816      0.00000
     24      11.7964      0.00000
     25      12.3456      0.00000
     26      13.1471      0.00000
     27      14.3203      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.0097      2.00000
      2     -17.3476      2.00000
      3     -16.6116      2.00000
      4     -14.7716      2.00000
      5     -11.5807      2.00000
      6      -9.7025      2.00000
      7      -9.0721      2.00000
      8      -6.9591      2.00000
      9      -6.4579      2.00000
     10      -5.7190      2.00000
     11      -5.4911      2.00000
     12      -3.9100      2.00000
     13      -3.7665      2.00000
     14      -3.1021      2.00000
     15      -2.8341      2.00000
     16      -1.8767      2.00000
     17       0.9422      2.00000
     18       1.5634      2.00000
     19       1.6972      2.00000
     20       2.4773      2.00000
     21      10.2323      0.00000
     22      11.3632      0.00000
     23      12.0192      0.00000
     24      12.6416      0.00000
     25      12.8476      0.00000
     26      13.4467      0.00000
     27      13.8693      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6963      2.00000
      2     -18.6596      2.00000
      3     -16.2235      2.00000
      4     -16.1829      2.00000
      5     -10.8521      2.00000
      6     -10.7134      2.00000
      7      -7.6182      2.00000
      8      -7.4643      2.00000
      9      -5.4536      2.00000
     10      -5.1671      2.00000
     11      -4.5812      2.00000
     12      -4.3967      2.00000
     13      -3.1419      2.00000
     14      -3.0975      2.00000
     15      -3.0052      2.00000
     16      -2.8631      2.00000
     17       0.8229      2.00000
     18       1.1849      2.00000
     19       1.2534      2.00000
     20       1.8822      2.00000
     21      11.1038      0.00000
     22      11.2028      0.00000
     23      11.8833      0.00000
     24      12.2275      0.00000
     25      13.1510      0.00000
     26      13.6310      0.00000
     27      14.2046      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9813      2.00000
      2     -17.3826      2.00000
      3     -16.6334      2.00000
      4     -14.7746      2.00000
      5     -11.6558      2.00000
      6      -9.6425      2.00000
      7      -9.0133      2.00000
      8      -6.6977      2.00000
      9      -6.6810      2.00000
     10      -5.6931      2.00000
     11      -5.5792      2.00000
     12      -3.7822      2.00000
     13      -3.7590      2.00000
     14      -2.9266      2.00000
     15      -2.8718      2.00000
     16      -1.8243      2.00000
     17       0.5973      2.00000
     18       1.2538      2.00000
     19       1.7523      2.00000
     20       2.7474      2.00000
     21      10.3940      0.00000
     22      11.4072      0.00000
     23      11.5987      0.00000
     24      12.1338      0.00000
     25      13.0224      0.00000
     26      13.1752      0.00000
     27      13.9507      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.4192      2.00000
      2     -19.3723      2.00000
      3     -14.2246      2.00000
      4     -14.2006      2.00000
      5     -11.5653      2.00000
      6     -11.5438      2.00000
      7      -8.3132      2.00000
      8      -8.1330      2.00000
      9      -6.1734      2.00000
     10      -5.9634      2.00000
     11      -4.9478      2.00000
     12      -4.8891      2.00000
     13      -3.7967      2.00000
     14      -3.1718      2.00000
     15      -1.9736      2.00000
     16      -1.7534      2.00000
     17       1.0563      2.00000
     18       1.3596      2.00000
     19       2.0347      2.00000
     20       2.3854      2.00000
     21      10.2897      0.00000
     22      11.3807      0.00000
     23      12.1069      0.00000
     24      12.2462      0.00000
     25      12.7399      0.00000
     26      13.0403      0.00000
     27      14.3061      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9808      2.00000
      2     -18.9284      2.00000
      3     -15.7353      2.00000
      4     -15.7003      2.00000
      5     -10.6860      2.00000
      6     -10.5034      2.00000
      7      -7.4176      2.00000
      8      -7.3006      2.00000
      9      -6.7190      2.00000
     10      -6.6338      2.00000
     11      -4.5977      2.00000
     12      -4.3782      2.00000
     13      -3.5882      2.00000
     14      -3.0276      2.00000
     15      -2.0560      2.00000
     16      -2.0036      2.00000
     17       0.7991      2.00000
     18       1.0177      2.00000
     19       1.4258      2.00000
     20       2.0637      2.00000
     21      10.6351      0.00000
     22      11.2010      0.00000
     23      11.6516      0.00000
     24      12.5120      0.00000
     25      13.0902      0.00000
     26      13.5055      0.00000
     27      14.0906      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6943      2.00000
      2     -17.6936      2.00000
      3     -17.6417      2.00000
      4     -17.6415      2.00000
      5      -9.2658      2.00000
      6      -9.2584      2.00000
      7      -8.9870      2.00000
      8      -8.9808      2.00000
      9      -4.3474      2.00000
     10      -4.3420      2.00000
     11      -4.2003      2.00000
     12      -4.1973      2.00000
     13      -3.2432      2.00000
     14      -3.2296      2.00000
     15      -3.1775      2.00000
     16      -3.1642      2.00000
     17       0.4852      2.00000
     18       0.4922      2.00000
     19       1.2866      2.00000
     20       1.2922      2.00000
     21      11.6363      0.00000
     22      11.6472      0.00000
     23      12.1328      0.00000
     24      12.1371      0.00000
     25      13.1802      0.00000
     26      13.2062      0.00000
     27      13.6370      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.604  12.758  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.758  16.946  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.949  -0.001   0.001   7.753   0.003  -0.002
  0.006   0.007  -0.001  -3.946  -0.000   0.003   7.747   0.001
 -0.002  -0.003   0.001  -0.000  -3.949  -0.002   0.001   7.754
  0.008   0.010   7.753   0.003  -0.002 -17.326  -0.007   0.003
 -0.017  -0.022   0.003   7.747   0.001  -0.007 -17.312  -0.004
  0.006   0.008  -0.002   0.001   7.754   0.003  -0.004 -17.329
 total augmentation occupancy for first ion, spin component:           1
  7.315  -3.234  -0.093   0.086  -0.007  -0.025   0.032  -0.007
 -3.234   1.524   0.096  -0.137   0.035   0.017  -0.025   0.006
 -0.093   0.096   1.527  -0.077   0.011   0.139   0.004  -0.003
  0.086  -0.137  -0.077   1.627  -0.055   0.004   0.130   0.002
 -0.007   0.035   0.011  -0.055   1.492  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.025   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0035
    FORHF :  cpu time  149.7989: real time  150.3667
    FORNL :  cpu time    0.0433: real time    0.0434
    STRESS:  cpu time    0.1162: real time    0.1165
    FORCOR:  cpu time    0.0985: real time    0.0987
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96179

 E6    (eV) :    -1.0372
 E8    (eV) :    -0.9246
 % E8        : 47.13
    FORVDW:  cpu time    0.1433: real time    0.1442

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    90.89986    90.89986    90.89986
  Ewald     182.12123     7.59012 -1275.04645    -0.05727     0.08435    -0.93127
  Hartree   589.34127   489.70453  -354.80204    -0.01105     0.04098    -0.57177
  E(xc)    -131.27931  -131.47815  -132.25280    -0.00049     0.00023    -0.00001
  Local   -1296.06048 -1031.38633  1055.26241     0.05664    -0.11760     1.45716
  n-local   -71.50383   -74.64050   -83.00915    -0.00051     0.00040    -0.00724
  augment     2.50619     2.91331     4.27775     0.00033    -0.00021     0.00099
  Kinetic   673.05424   685.72205   734.04572     0.01532    -0.00904     0.04085
  Fock      -37.06535   -37.24074   -37.47867     0.00021    -0.00012     0.00021
  vdW        -1.97081    -2.00293    -1.88132    -0.00000    -0.00001    -0.00034
  -------------------------------------------------------------------------------------
  Total       0.04301     0.08124     0.01532     0.00317    -0.00100    -0.01143
  in kB       0.87934     1.66083     0.31317     0.06473    -0.02054    -0.23370
  external pressure =        0.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.37
      direct lattice vectors                 reciprocal lattice vectors
     3.984713758  0.000031956 -0.002324571     0.251021608  0.000004912  0.107226929
    -0.000140909  4.285726195  0.000133554     0.000061678  0.233329292  0.108935068
    -1.960630125 -2.142424850  4.589994847     0.000127126 -0.000006787  0.217916303

  length of vectors
     3.984714436  4.285726199  5.431584246     0.272964214  0.257506139  0.217916340


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.658E+01 -.349E+02 0.117E+03   0.835E+01 0.374E+02 -.122E+03   -.171E+01 -.241E+01 0.493E+01
   -.679E+01 0.349E+02 -.117E+03   0.857E+01 -.375E+02 0.122E+03   -.171E+01 0.241E+01 -.492E+01
   -.675E+01 -.349E+02 -.117E+03   0.852E+01 0.375E+02 0.122E+03   -.171E+01 -.241E+01 -.493E+01
   -.659E+01 0.349E+02 0.117E+03   0.836E+01 -.374E+02 -.122E+03   -.170E+01 0.241E+01 0.492E+01
   -.970E+01 -.237E+02 0.610E+02   0.113E+02 0.261E+02 -.667E+02   -.153E+01 -.230E+01 0.541E+01
   -.985E+01 0.238E+02 -.610E+02   0.115E+02 -.261E+02 0.667E+02   -.155E+01 0.231E+01 -.539E+01
   -.985E+01 -.237E+02 -.610E+02   0.115E+02 0.261E+02 0.667E+02   -.155E+01 -.230E+01 -.540E+01
   -.972E+01 0.238E+02 0.610E+02   0.113E+02 -.262E+02 -.667E+02   -.154E+01 0.231E+01 0.540E+01
   0.122E+02 -.392E+02 0.126E+03   -.199E+02 0.502E+02 -.144E+03   0.707E+01 -.102E+02 0.160E+02
   0.122E+02 0.392E+02 -.126E+03   -.198E+02 -.501E+02 0.144E+03   0.705E+01 0.102E+02 -.160E+02
   0.122E+02 -.392E+02 -.127E+03   -.198E+02 0.502E+02 0.144E+03   0.706E+01 -.102E+02 -.160E+02
   0.123E+02 0.392E+02 0.126E+03   -.199E+02 -.501E+02 -.144E+03   0.707E+01 0.102E+02 0.160E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.381E-02 -.175E-01   -.107E-13 -.711E-14 0.000E+00   0.153E+02 0.463E-02 0.168E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34134      1.71464      4.11116        -0.010521     -0.004468      0.059259
      0.31040      0.32674      0.72325        -0.006743      0.001502     -0.051523
      2.30275      1.71414      0.72239        -0.006371     -0.003491     -0.053364
     -1.65095      0.32721      4.11303        -0.009104      0.003489      0.057210
      0.62388      2.12572      3.14344         0.010252     -0.009116     -0.022029
      0.59494     -0.08556      1.69017         0.009585      0.014848      0.020783
      2.58757      2.12527      1.68968         0.010884     -0.011688      0.019581
      2.61721     -0.08521      3.14392         0.005920      0.012996     -0.028083
     -1.12026      1.66779      4.20475        -0.000267     -0.018155     -0.070433
      2.83356      0.37385      0.62874        -0.002150      0.013575      0.072825
      0.84108      1.66730      0.63110        -0.001467     -0.014882      0.067796
      0.87218      0.37422      4.20396        -0.000018      0.015391     -0.072022
 -----------------------------------------------------------------------------------
    total drift:                                0.002136      0.000530     -0.000030


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09280136 eV

  energy  without entropy=      -97.09280136  energy(sigma->0) =      -97.09280136
  enthalpy is  TOTEN    =       -97.09275245 eV   P V=        0.00004891

 d Force = 0.1694579E-03[-0.130E-03, 0.469E-03]  d Energy = 0.3345221E-03-0.165E-03
 d Force =-0.2686583E+01[-0.269E+01,-0.268E+01]  d Ewald  =-0.6024475E+01 0.334E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1026


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0104: real time    0.0112
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0147: real time    0.0148
    CHARGE:  cpu time    0.0692: real time    0.0694
 writing wavefunctions
     LOOP+:  cpu time 1529.0807: real time 1535.1644


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   97.9232: real time   98.3690
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.0966: real time   98.5431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4197313E-02  (-0.3948430E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4444035 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.94880359
  Ewald energy   TEWEN  =     -1086.96973834
  -Hartree energ DENC   =      -723.90707123
  -exchange      EXHF   =        92.50840530
  -V(xc)+E(xc)   XCENC  =       120.83397080
  PAW double counting   =      3698.27527977    -3707.98236497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.88195712
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12681259 eV

  energy without entropy =      -95.12681259  energy(sigma->0) =      -95.12681259
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.1384: real time   98.5507
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.3093: real time   98.7222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2560736E-02  (-0.1136847E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443725 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.94880359
  Ewald energy   TEWEN  =     -1086.96973834
  -Hartree energ DENC   =      -722.99710885
  -exchange      EXHF   =        92.48940858
  -V(xc)+E(xc)   XCENC  =       120.80918905
  PAW double counting   =      3698.23349584    -3707.93634821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.75493461
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12937333 eV

  energy without entropy =      -95.12937333  energy(sigma->0) =      -95.12937333
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.2536: real time   98.5380
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4246: real time   98.7095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6309348E-03  (-0.3626284E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4447566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.94880359
  Ewald energy   TEWEN  =     -1086.96973834
  -Hartree energ DENC   =      -722.64880664
  -exchange      EXHF   =        92.48411045
  -V(xc)+E(xc)   XCENC  =       120.80231491
  PAW double counting   =      3697.46192913    -3707.16417374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.09230325
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13000426 eV

  energy without entropy =      -95.13000426  energy(sigma->0) =      -95.13000426
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   97.8196: real time   98.3931
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   97.9901: real time   98.5641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2155297E-03  (-0.1156636E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4449519 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.94880359
  Ewald energy   TEWEN  =     -1086.96973834
  -Hartree energ DENC   =      -722.76614715
  -exchange      EXHF   =        92.48818062
  -V(xc)+E(xc)   XCENC  =       120.80787085
  PAW double counting   =      3696.79344833    -3706.49722650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.98327081
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13021979 eV

  energy without entropy =      -95.13021979  energy(sigma->0) =      -95.13021979
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.1616: real time   98.4151
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.3327: real time   98.5865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5419119E-04  (-0.3148799E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4448890 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.94880359
  Ewald energy   TEWEN  =     -1086.96973834
  -Hartree energ DENC   =      -722.90666466
  -exchange      EXHF   =        92.49104427
  -V(xc)+E(xc)   XCENC  =       120.81202314
  PAW double counting   =      3696.67731446    -3706.38198831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.84892775
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13027398 eV

  energy without entropy =      -95.13027398  energy(sigma->0) =      -95.13027398
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0046: real time    0.0047
    TRIAL :  cpu time   97.9268: real time   98.3730
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.0977: real time   98.5444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1637381E-04  (-0.2223094E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4447746 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.94880359
  Ewald energy   TEWEN  =     -1086.96973834
  -Hartree energ DENC   =      -722.92282226
  -exchange      EXHF   =        92.49032435
  -V(xc)+E(xc)   XCENC  =       120.81145937
  PAW double counting   =      3696.91746860    -3706.62193312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.83171217
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13029036 eV

  energy without entropy =      -95.13029036  energy(sigma->0) =      -95.13029036
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.2609: real time   98.6675
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0700: real time    0.0702
    --------------------------------------------
      LOOP:  cpu time   98.4322: real time   98.8393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1376182E-04  (-0.9637697E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4447601 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.94880359
  Ewald energy   TEWEN  =     -1086.96973834
  -Hartree energ DENC   =      -722.87866021
  -exchange      EXHF   =        92.48865709
  -V(xc)+E(xc)   XCENC  =       120.80944484
  PAW double counting   =      3697.05491140    -3706.75890910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.87267301
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13030412 eV

  energy without entropy =      -95.13030412  energy(sigma->0) =      -95.13030412
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0058: real time    0.0058
    TRIAL :  cpu time   98.2351: real time   98.5430
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.4070: real time   98.7153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5954098E-05  (-0.3785233E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4448008 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.94880359
  Ewald energy   TEWEN  =     -1086.96973834
  -Hartree energ DENC   =      -722.85941746
  -exchange      EXHF   =        92.48818531
  -V(xc)+E(xc)   XCENC  =       120.80883658
  PAW double counting   =      3696.97810964    -3706.68203273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.89091628
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13031007 eV

  energy without entropy =      -95.13031007  energy(sigma->0) =      -95.13031007
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0067: real time    0.0067
    TRIAL :  cpu time   98.3116: real time   98.8831
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4847: real time   99.0566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2439979E-05  (-0.1420440E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4448274 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.94880359
  Ewald energy   TEWEN  =     -1086.96973834
  -Hartree energ DENC   =      -722.86626145
  -exchange      EXHF   =        92.48849963
  -V(xc)+E(xc)   XCENC  =       120.80921775
  PAW double counting   =      3696.87825601    -3706.58232656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.88462277
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13031251 eV

  energy without entropy =      -95.13031251  energy(sigma->0) =      -95.13031251
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0046: real time    0.0047
    TRIAL :  cpu time   98.2585: real time   98.5623
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   97.9321: real time   98.4039
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time  196.3617: real time  197.1378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9060141E-06  (-0.5355224E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4448276 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.94880359
  Ewald energy   TEWEN  =     -1086.96973834
  -Hartree energ DENC   =      -722.87401638
  -exchange      EXHF   =        92.48872442
  -V(xc)+E(xc)   XCENC  =       120.80952730
  PAW double counting   =      3696.85619237    -3706.56035769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.87732907
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.13031342 eV

  energy without entropy =      -95.13031342  energy(sigma->0) =      -95.13031342
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8291


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.9089       2 -48.9096       3 -48.9092       4 -48.9091       5 -30.2569
       6 -30.2567       7 -30.2566       8 -30.2582       9 -60.7483      10 -60.7475
      11 -60.7481      12 -60.7476
 
 
 
 E-fermi :   3.4463     XC(G=0):  -8.4486     alpha+bet :-10.9657


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8530      2.00000
      2     -16.0847      2.00000
      3     -15.3665      2.00000
      4     -15.1700      2.00000
      5     -11.7101      2.00000
      6      -9.9636      2.00000
      7      -9.2253      2.00000
      8      -7.5534      2.00000
      9      -7.1828      2.00000
     10      -6.2193      2.00000
     11      -5.5353      2.00000
     12      -4.8530      2.00000
     13      -4.2848      2.00000
     14      -3.5249      2.00000
     15      -2.1746      2.00000
     16      -1.3717      2.00000
     17       1.3180      2.00000
     18       2.1765      2.00000
     19       2.9938      2.00000
     20       3.1144      2.00000
     21      10.3792      0.00000
     22      11.0631      0.00000
     23      11.2532      0.00000
     24      12.3656      0.00000
     25      12.9198      0.00000
     26      12.9321      0.00000
     27      14.2442      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3877      2.00000
      2     -16.9160      2.00000
      3     -15.7917      2.00000
      4     -15.1874      2.00000
      5     -11.1539      2.00000
      6     -10.5619      2.00000
      7      -9.5234      2.00000
      8      -7.0854      2.00000
      9      -6.5759      2.00000
     10      -5.0301      2.00000
     11      -4.8546      2.00000
     12      -4.3669      2.00000
     13      -4.1326      2.00000
     14      -3.6710      2.00000
     15      -2.9208      2.00000
     16      -2.0908      2.00000
     17       1.6119      2.00000
     18       1.6308      2.00000
     19       2.2748      2.00000
     20       2.6756      2.00000
     21      10.5998      0.00000
     22      11.8959      0.00000
     23      12.2204      0.00000
     24      12.3348      0.00000
     25      13.1816      0.00000
     26      13.2268      0.00000
     27      13.7208      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.0253      2.00000
      2     -19.0246      2.00000
      3     -15.1996      2.00000
      4     -15.1979      2.00000
      5     -11.7942      2.00000
      6     -11.7915      2.00000
      7      -6.7228      2.00000
      8      -6.7201      2.00000
      9      -5.9457      2.00000
     10      -5.9446      2.00000
     11      -4.7774      2.00000
     12      -4.7770      2.00000
     13      -3.1056      2.00000
     14      -3.1038      2.00000
     15      -2.8717      2.00000
     16      -2.8710      2.00000
     17       1.1135      2.00000
     18       1.1185      2.00000
     19       2.0793      2.00000
     20       2.0808      2.00000
     21      11.4215      0.00000
     22      11.4229      0.00000
     23      11.8250      0.00000
     24      11.8265      0.00000
     25      13.5575      0.00000
     26      13.5576      0.00000
     27      13.9818      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4783      2.00000
      2     -17.7250      2.00000
      3     -14.8891      2.00000
      4     -14.1714      2.00000
      5     -11.6029      2.00000
      6     -11.1822      2.00000
      7      -7.8508      2.00000
      8      -7.6614      2.00000
      9      -7.5511      2.00000
     10      -6.4893      2.00000
     11      -5.4993      2.00000
     12      -3.9887      2.00000
     13      -3.8449      2.00000
     14      -3.0104      2.00000
     15      -2.9259      2.00000
     16      -1.3624      2.00000
     17       1.0057      2.00000
     18       2.0391      2.00000
     19       2.5227      2.00000
     20       2.7526      2.00000
     21       9.7786      0.00000
     22      11.1627      0.00000
     23      11.9991      0.00000
     24      12.3258      0.00000
     25      12.6301      0.00000
     26      13.2297      0.00000
     27      13.6226      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0048      2.00000
      2     -17.3429      2.00000
      3     -16.6076      2.00000
      4     -14.7672      2.00000
      5     -11.5701      2.00000
      6      -9.6998      2.00000
      7      -9.0586      2.00000
      8      -6.9603      2.00000
      9      -6.4477      2.00000
     10      -5.7249      2.00000
     11      -5.4861      2.00000
     12      -3.9059      2.00000
     13      -3.7474      2.00000
     14      -3.1011      2.00000
     15      -2.8270      2.00000
     16      -1.8739      2.00000
     17       0.9534      2.00000
     18       1.5608      2.00000
     19       1.6817      2.00000
     20       2.5040      2.00000
     21      10.2348      0.00000
     22      11.3777      0.00000
     23      12.0312      0.00000
     24      12.6571      0.00000
     25      12.8698      0.00000
     26      13.4275      0.00000
     27      13.8744      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6918      2.00000
      2     -18.6548      2.00000
      3     -16.2191      2.00000
      4     -16.1781      2.00000
      5     -10.8413      2.00000
      6     -10.7032      2.00000
      7      -7.6221      2.00000
      8      -7.4662      2.00000
      9      -5.4381      2.00000
     10      -5.1452      2.00000
     11      -4.5839      2.00000
     12      -4.3950      2.00000
     13      -3.1361      2.00000
     14      -3.0940      2.00000
     15      -3.0024      2.00000
     16      -2.8591      2.00000
     17       0.8140      2.00000
     18       1.1901      2.00000
     19       1.2573      2.00000
     20       1.9045      2.00000
     21      11.1197      0.00000
     22      11.2063      0.00000
     23      11.8836      0.00000
     24      12.2249      0.00000
     25      13.1756      0.00000
     26      13.6317      0.00000
     27      14.2072      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0327      2.00000
      2     -17.3079      2.00000
      3     -16.5850      2.00000
      4     -14.7661      2.00000
      5     -11.4915      2.00000
      6      -9.7628      2.00000
      7      -9.1108      2.00000
      8      -7.0987      2.00000
      9      -6.2889      2.00000
     10      -5.7907      2.00000
     11      -5.4223      2.00000
     12      -3.9920      2.00000
     13      -3.7810      2.00000
     14      -3.2764      2.00000
     15      -2.8183      2.00000
     16      -1.9198      2.00000
     17       1.3439      2.00000
     18       1.6636      2.00000
     19       2.0057      2.00000
     20       2.0975      2.00000
     21       9.9740      0.00000
     22      11.7715      0.00000
     23      11.9360      0.00000
     24      12.9200      0.00000
     25      12.9615      0.00000
     26      13.5681      0.00000
     27      13.8847      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.4143      2.00000
      2     -19.3672      2.00000
      3     -14.2202      2.00000
      4     -14.1973      2.00000
      5     -11.5603      2.00000
      6     -11.5367      2.00000
      7      -8.3079      2.00000
      8      -8.1284      2.00000
      9      -6.1666      2.00000
     10      -5.9554      2.00000
     11      -4.9442      2.00000
     12      -4.8840      2.00000
     13      -3.7898      2.00000
     14      -3.1584      2.00000
     15      -1.9687      2.00000
     16      -1.7438      2.00000
     17       1.0556      2.00000
     18       1.3627      2.00000
     19       2.0409      2.00000
     20       2.3917      2.00000
     21      10.2978      0.00000
     22      11.3861      0.00000
     23      12.1114      0.00000
     24      12.2499      0.00000
     25      12.7410      0.00000
     26      13.0494      0.00000
     27      14.3134      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9760      2.00000
      2     -18.9231      2.00000
      3     -15.7310      2.00000
      4     -15.6955      2.00000
      5     -10.6810      2.00000
      6     -10.4976      2.00000
      7      -7.4116      2.00000
      8      -7.2941      2.00000
      9      -6.7151      2.00000
     10      -6.6294      2.00000
     11      -4.5917      2.00000
     12      -4.3720      2.00000
     13      -3.5803      2.00000
     14      -3.0143      2.00000
     15      -2.0498      2.00000
     16      -1.9953      2.00000
     17       0.7993      2.00000
     18       1.0217      2.00000
     19       1.4278      2.00000
     20       2.0720      2.00000
     21      10.6423      0.00000
     22      11.2061      0.00000
     23      11.6567      0.00000
     24      12.5147      0.00000
     25      13.0940      0.00000
     26      13.5147      0.00000
     27      14.0952      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6897      2.00000
      2     -17.6891      2.00000
      3     -17.6367      2.00000
      4     -17.6360      2.00000
      5      -9.2616      2.00000
      6      -9.2534      2.00000
      7      -8.9815      2.00000
      8      -8.9744      2.00000
      9      -4.3443      2.00000
     10      -4.3391      2.00000
     11      -4.1944      2.00000
     12      -4.1912      2.00000
     13      -3.2331      2.00000
     14      -3.2201      2.00000
     15      -3.1672      2.00000
     16      -3.1545      2.00000
     17       0.4847      2.00000
     18       0.4926      2.00000
     19       1.2943      2.00000
     20       1.3000      2.00000
     21      11.6444      0.00000
     22      11.6542      0.00000
     23      12.1369      0.00000
     24      12.1423      0.00000
     25      13.1836      0.00000
     26      13.2101      0.00000
     27      13.6275      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.8240      2.00000
      2     -16.1585      2.00000
      3     -15.3849      2.00000
      4     -15.1885      2.00000
      5     -11.7100      2.00000
      6      -9.9084      2.00000
      7      -9.3842      2.00000
      8      -7.7175      2.00000
      9      -6.7476      2.00000
     10      -6.1843      2.00000
     11      -5.3168      2.00000
     12      -5.0904      2.00000
     13      -3.8978      2.00000
     14      -3.4945      2.00000
     15      -2.2442      2.00000
     16      -1.4206      2.00000
     17       1.0240      2.00000
     18       2.1280      2.00000
     19       2.5935      2.00000
     20       3.3811      2.00000
     21      10.4021      0.00000
     22      10.7554      0.00000
     23      11.1200      0.00000
     24      11.3852      0.00000
     25      12.4511      0.00000
     26      12.8810      0.00000
     27      15.0276      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3473      2.00000
      2     -16.9473      2.00000
      3     -15.8851      2.00000
      4     -15.2017      2.00000
      5     -11.0682      2.00000
      6     -10.6235      2.00000
      7      -9.4962      2.00000
      8      -7.3982      2.00000
      9      -6.1572      2.00000
     10      -4.9044      2.00000
     11      -4.7624      2.00000
     12      -4.2782      2.00000
     13      -3.9494      2.00000
     14      -3.8269      2.00000
     15      -2.9863      2.00000
     16      -1.8308      2.00000
     17       1.0504      2.00000
     18       1.6246      2.00000
     19       1.7778      2.00000
     20       3.0477      2.00000
     21      10.4055      0.00000
     22      11.1061      0.00000
     23      12.0645      0.00000
     24      12.4240      0.00000
     25      12.8678      0.00000
     26      12.9262      0.00000
     27      14.1920      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0503      2.00000
      2     -18.9978      2.00000
      3     -15.2321      2.00000
      4     -15.1687      2.00000
      5     -11.8330      2.00000
      6     -11.7545      2.00000
      7      -6.7233      2.00000
      8      -6.6810      2.00000
      9      -6.2148      2.00000
     10      -5.6247      2.00000
     11      -5.0212      2.00000
     12      -4.6125      2.00000
     13      -3.1078      2.00000
     14      -3.0981      2.00000
     15      -2.9225      2.00000
     16      -2.8217      2.00000
     17       0.8343      2.00000
     18       1.5570      2.00000
     19       1.5891      2.00000
     20       2.4653      2.00000
     21      10.8408      0.00000
     22      11.7515      0.00000
     23      11.7627      0.00000
     24      11.9791      0.00000
     25      13.4649      0.00000
     26      13.5998      0.00000
     27      13.8261      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3873      2.00000
      2     -16.9149      2.00000
      3     -15.7928      2.00000
      4     -15.1880      2.00000
      5     -11.1573      2.00000
      6     -10.5645      2.00000
      7      -9.5230      2.00000
      8      -7.0921      2.00000
      9      -6.5657      2.00000
     10      -5.0178      2.00000
     11      -4.8616      2.00000
     12      -4.3597      2.00000
     13      -4.1376      2.00000
     14      -3.6718      2.00000
     15      -2.9187      2.00000
     16      -2.0887      2.00000
     17       1.6072      2.00000
     18       1.6340      2.00000
     19       2.2911      2.00000
     20       2.6607      2.00000
     21      10.5996      0.00000
     22      11.8784      0.00000
     23      12.1995      0.00000
     24      12.3372      0.00000
     25      13.1795      0.00000
     26      13.2169      0.00000
     27      13.6992      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4366      2.00000
      2     -17.7781      2.00000
      3     -14.9135      2.00000
      4     -14.2330      2.00000
      5     -11.5781      2.00000
      6     -11.2555      2.00000
      7      -7.8425      2.00000
      8      -7.5588      2.00000
      9      -7.4126      2.00000
     10      -6.6695      2.00000
     11      -4.9414      2.00000
     12      -4.0413      2.00000
     13      -3.8181      2.00000
     14      -3.1277      2.00000
     15      -2.9110      2.00000
     16      -1.3103      2.00000
     17       0.6951      2.00000
     18       1.9308      2.00000
     19       2.1285      2.00000
     20       3.0874      2.00000
     21      10.1743      0.00000
     22      10.8594      0.00000
     23      11.3851      0.00000
     24      11.8012      0.00000
     25      12.3504      0.00000
     26      13.1543      0.00000
     27      14.3253      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9754      2.00000
      2     -17.3792      2.00000
      3     -16.6282      2.00000
      4     -14.7714      2.00000
      5     -11.6490      2.00000
      6      -9.6372      2.00000
      7      -9.0077      2.00000
      8      -6.6916      2.00000
      9      -6.6753      2.00000
     10      -5.6877      2.00000
     11      -5.5736      2.00000
     12      -3.7722      2.00000
     13      -3.7479      2.00000
     14      -2.9203      2.00000
     15      -2.8633      2.00000
     16      -1.8178      2.00000
     17       0.5978      2.00000
     18       1.2534      2.00000
     19       1.7528      2.00000
     20       2.7587      2.00000
     21      10.4004      0.00000
     22      11.4134      0.00000
     23      11.6049      0.00000
     24      12.1406      0.00000
     25      13.0297      0.00000
     26      13.1789      0.00000
     27      13.9509      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6909      2.00000
      2     -18.6539      2.00000
      3     -16.2202      2.00000
      4     -16.1792      2.00000
      5     -10.8456      2.00000
      6     -10.7077      2.00000
      7      -7.6141      2.00000
      8      -7.4577      2.00000
      9      -5.4462      2.00000
     10      -5.1586      2.00000
     11      -4.5766      2.00000
     12      -4.3928      2.00000
     13      -3.1347      2.00000
     14      -3.0921      2.00000
     15      -2.9967      2.00000
     16      -2.8514      2.00000
     17       0.8227      2.00000
     18       1.1859      2.00000
     19       1.2575      2.00000
     20       1.8911      2.00000
     21      11.1110      0.00000
     22      11.2102      0.00000
     23      11.8879      0.00000
     24      12.2315      0.00000
     25      13.1589      0.00000
     26      13.6356      0.00000
     27      14.2088      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0041      2.00000
      2     -17.3437      2.00000
      3     -16.6060      2.00000
      4     -14.7688      2.00000
      5     -11.5744      2.00000
      6      -9.6978      2.00000
      7      -9.0648      2.00000
      8      -6.9543      2.00000
      9      -6.4503      2.00000
     10      -5.7121      2.00000
     11      -5.4878      2.00000
     12      -3.9030      2.00000
     13      -3.7564      2.00000
     14      -3.0963      2.00000
     15      -2.8262      2.00000
     16      -1.8688      2.00000
     17       0.9465      2.00000
     18       1.5636      2.00000
     19       1.6999      2.00000
     20       2.4844      2.00000
     21      10.2405      0.00000
     22      11.3685      0.00000
     23      12.0240      0.00000
     24      12.6469      0.00000
     25      12.8536      0.00000
     26      13.4521      0.00000
     27      13.8740      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.4213      2.00000
      2     -19.3599      2.00000
      3     -14.2155      2.00000
      4     -14.2027      2.00000
      5     -11.6280      2.00000
      6     -11.4686      2.00000
      7      -8.3207      2.00000
      8      -8.0962      2.00000
      9      -6.1431      2.00000
     10      -6.0137      2.00000
     11      -5.0002      2.00000
     12      -4.7925      2.00000
     13      -3.8344      2.00000
     14      -3.1631      2.00000
     15      -2.0148      2.00000
     16      -1.6803      2.00000
     17       1.2488      2.00000
     18       1.2920      2.00000
     19       1.8008      2.00000
     20       2.5497      2.00000
     21      10.2280      0.00000
     22      11.5777      0.00000
     23      11.8249      0.00000
     24      12.3486      0.00000
     25      12.4858      0.00000
     26      13.3324      0.00000
     27      14.0408      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9762      2.00000
      2     -18.9229      2.00000
      3     -15.7308      2.00000
      4     -15.6958      2.00000
      5     -10.6839      2.00000
      6     -10.4946      2.00000
      7      -7.4063      2.00000
      8      -7.2996      2.00000
      9      -6.7142      2.00000
     10      -6.6305      2.00000
     11      -4.5945      2.00000
     12      -4.3660      2.00000
     13      -3.5865      2.00000
     14      -3.0114      2.00000
     15      -2.0467      2.00000
     16      -1.9982      2.00000
     17       0.7951      2.00000
     18       1.0284      2.00000
     19       1.4349      2.00000
     20       2.0624      2.00000
     21      10.6410      0.00000
     22      11.2114      0.00000
     23      11.6499      0.00000
     24      12.5173      0.00000
     25      13.0874      0.00000
     26      13.5187      0.00000
     27      14.1151      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6839      2.00000
      2     -17.6835      2.00000
      3     -17.6424      2.00000
      4     -17.6420      2.00000
      5      -9.1487      2.00000
      6      -9.1480      2.00000
      7      -9.0941      2.00000
      8      -9.0936      2.00000
      9      -4.3392      2.00000
     10      -4.3388      2.00000
     11      -4.1915      2.00000
     12      -4.1911      2.00000
     13      -3.2043      2.00000
     14      -3.2031      2.00000
     15      -3.1810      2.00000
     16      -3.1798      2.00000
     17       0.7458      2.00000
     18       0.7471      2.00000
     19       1.0088      2.00000
     20       1.0096      2.00000
     21      11.7506      0.00000
     22      11.7520      0.00000
     23      12.1388      0.00000
     24      12.1400      0.00000
     25      13.3657      0.00000
     26      13.3668      0.00000
     27      13.5053      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9761      2.00000
      2     -18.9230      2.00000
      3     -15.7306      2.00000
      4     -15.6959      2.00000
      5     -10.6839      2.00000
      6     -10.4945      2.00000
      7      -7.4067      2.00000
      8      -7.2992      2.00000
      9      -6.7141      2.00000
     10      -6.6308      2.00000
     11      -4.5951      2.00000
     12      -4.3654      2.00000
     13      -3.5865      2.00000
     14      -3.0119      2.00000
     15      -2.0473      2.00000
     16      -1.9973      2.00000
     17       0.7949      2.00000
     18       1.0287      2.00000
     19       1.4360      2.00000
     20       2.0612      2.00000
     21      10.6418      0.00000
     22      11.2112      0.00000
     23      11.6494      0.00000
     24      12.5183      0.00000
     25      13.0887      0.00000
     26      13.5173      0.00000
     27      14.0992      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4783      2.00000
      2     -17.7249      2.00000
      3     -14.8891      2.00000
      4     -14.1714      2.00000
      5     -11.6029      2.00000
      6     -11.1822      2.00000
      7      -7.8517      2.00000
      8      -7.6612      2.00000
      9      -7.5507      2.00000
     10      -6.4892      2.00000
     11      -5.4990      2.00000
     12      -3.9887      2.00000
     13      -3.8448      2.00000
     14      -3.0109      2.00000
     15      -2.9254      2.00000
     16      -1.3622      2.00000
     17       1.0060      2.00000
     18       2.0388      2.00000
     19       2.5226      2.00000
     20       2.7524      2.00000
     21       9.7786      0.00000
     22      11.1626      0.00000
     23      12.0000      0.00000
     24      12.3256      0.00000
     25      12.6305      0.00000
     26      13.2270      0.00000
     27      13.6224      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0048      2.00000
      2     -17.3428      2.00000
      3     -16.6075      2.00000
      4     -14.7674      2.00000
      5     -11.5705      2.00000
      6      -9.7000      2.00000
      7      -9.0577      2.00000
      8      -6.9601      2.00000
      9      -6.4475      2.00000
     10      -5.7248      2.00000
     11      -5.4867      2.00000
     12      -3.9069      2.00000
     13      -3.7478      2.00000
     14      -3.1002      2.00000
     15      -2.8274      2.00000
     16      -1.8729      2.00000
     17       0.9549      2.00000
     18       1.5596      2.00000
     19       1.6824      2.00000
     20       2.5030      2.00000
     21      10.2352      0.00000
     22      11.3780      0.00000
     23      12.0313      0.00000
     24      12.6572      0.00000
     25      12.8687      0.00000
     26      13.4265      0.00000
     27      13.8722      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6917      2.00000
      2     -18.6548      2.00000
      3     -16.2191      2.00000
      4     -16.1781      2.00000
      5     -10.8421      2.00000
      6     -10.7024      2.00000
      7      -7.6212      2.00000
      8      -7.4673      2.00000
      9      -5.4384      2.00000
     10      -5.1450      2.00000
     11      -4.5843      2.00000
     12      -4.3946      2.00000
     13      -3.1358      2.00000
     14      -3.0931      2.00000
     15      -3.0024      2.00000
     16      -2.8602      2.00000
     17       0.8148      2.00000
     18       1.1901      2.00000
     19       1.2579      2.00000
     20       1.9031      2.00000
     21      11.1192      0.00000
     22      11.2062      0.00000
     23      11.8835      0.00000
     24      12.2256      0.00000
     25      13.1767      0.00000
     26      13.6317      0.00000
     27      14.2065      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0327      2.00000
      2     -17.3080      2.00000
      3     -16.5850      2.00000
      4     -14.7659      2.00000
      5     -11.4911      2.00000
      6      -9.7627      2.00000
      7      -9.1116      2.00000
      8      -7.0989      2.00000
      9      -6.2896      2.00000
     10      -5.7911      2.00000
     11      -5.4207      2.00000
     12      -3.9899      2.00000
     13      -3.7809      2.00000
     14      -3.2774      2.00000
     15      -2.8189      2.00000
     16      -1.9205      2.00000
     17       1.3430      2.00000
     18       1.6644      2.00000
     19       2.0064      2.00000
     20       2.0967      2.00000
     21       9.9736      0.00000
     22      11.7707      0.00000
     23      11.9355      0.00000
     24      12.9216      0.00000
     25      12.9639      0.00000
     26      13.5680      0.00000
     27      13.8852      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7943      2.00000
      2     -16.2325      2.00000
      3     -15.4031      2.00000
      4     -15.2068      2.00000
      5     -11.7103      2.00000
      6      -9.8528      2.00000
      7      -9.5195      2.00000
      8      -7.7788      2.00000
      9      -6.4118      2.00000
     10      -6.1479      2.00000
     11      -5.2601      2.00000
     12      -5.0659      2.00000
     13      -3.6168      2.00000
     14      -3.4595      2.00000
     15      -2.3567      2.00000
     16      -1.4739      2.00000
     17       0.7760      2.00000
     18       2.1762      2.00000
     19       2.3991      2.00000
     20       3.3218      2.00000
     21      10.2598      0.00000
     22      10.4790      0.00000
     23      10.8204      0.00000
     24      11.3233      0.00000
     25      11.9074      0.00000
     26      12.8045      0.00000
     27      15.3891      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3468      2.00000
      2     -16.9463      2.00000
      3     -15.8862      2.00000
      4     -15.2022      2.00000
      5     -11.0717      2.00000
      6     -10.6259      2.00000
      7      -9.4957      2.00000
      8      -7.4000      2.00000
      9      -6.1520      2.00000
     10      -4.8981      2.00000
     11      -4.7602      2.00000
     12      -4.2693      2.00000
     13      -3.9584      2.00000
     14      -3.8295      2.00000
     15      -2.9835      2.00000
     16      -1.8289      2.00000
     17       1.0456      2.00000
     18       1.6399      2.00000
     19       1.7808      2.00000
     20       3.0334      2.00000
     21      10.3987      0.00000
     22      11.1012      0.00000
     23      12.0575      0.00000
     24      12.4148      0.00000
     25      12.8610      0.00000
     26      12.9259      0.00000
     27      14.1708      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.0241      2.00000
      2     -19.0233      2.00000
      3     -15.2016      2.00000
      4     -15.1998      2.00000
      5     -11.7982      2.00000
      6     -11.7957      2.00000
      7      -6.7101      2.00000
      8      -6.7069      2.00000
      9      -5.9619      2.00000
     10      -5.9600      2.00000
     11      -4.7695      2.00000
     12      -4.7689      2.00000
     13      -3.0947      2.00000
     14      -3.0932      2.00000
     15      -2.8739      2.00000
     16      -2.8730      2.00000
     17       1.1282      2.00000
     18       1.1338      2.00000
     19       2.0618      2.00000
     20       2.0632      2.00000
     21      11.4003      0.00000
     22      11.4030      0.00000
     23      11.8218      0.00000
     24      11.8237      0.00000
     25      13.5474      0.00000
     26      13.5483      0.00000
     27      13.9719      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4366      2.00000
      2     -17.7781      2.00000
      3     -14.9135      2.00000
      4     -14.2331      2.00000
      5     -11.5781      2.00000
      6     -11.2555      2.00000
      7      -7.8430      2.00000
      8      -7.5591      2.00000
      9      -7.4122      2.00000
     10      -6.6694      2.00000
     11      -4.9411      2.00000
     12      -4.0410      2.00000
     13      -3.8183      2.00000
     14      -3.1278      2.00000
     15      -2.9108      2.00000
     16      -1.3102      2.00000
     17       0.6953      2.00000
     18       1.9304      2.00000
     19       2.1286      2.00000
     20       3.0871      2.00000
     21      10.1742      0.00000
     22      10.8586      0.00000
     23      11.3851      0.00000
     24      11.8028      0.00000
     25      12.3499      0.00000
     26      13.1540      0.00000
     27      14.3233      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.0041      2.00000
      2     -17.3438      2.00000
      3     -16.6061      2.00000
      4     -14.7687      2.00000
      5     -11.5741      2.00000
      6      -9.6978      2.00000
      7      -9.0658      2.00000
      8      -6.9544      2.00000
      9      -6.4508      2.00000
     10      -5.7126      2.00000
     11      -5.4862      2.00000
     12      -3.9013      2.00000
     13      -3.7564      2.00000
     14      -3.0957      2.00000
     15      -2.8272      2.00000
     16      -1.8698      2.00000
     17       0.9460      2.00000
     18       1.5642      2.00000
     19       1.6991      2.00000
     20       2.4849      2.00000
     21      10.2400      0.00000
     22      11.3676      0.00000
     23      12.0248      0.00000
     24      12.6484      0.00000
     25      12.8543      0.00000
     26      13.4511      0.00000
     27      13.8745      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6909      2.00000
      2     -18.6539      2.00000
      3     -16.2202      2.00000
      4     -16.1791      2.00000
      5     -10.8463      2.00000
      6     -10.7069      2.00000
      7      -7.6134      2.00000
      8      -7.4585      2.00000
      9      -5.4464      2.00000
     10      -5.1585      2.00000
     11      -4.5770      2.00000
     12      -4.3923      2.00000
     13      -3.1340      2.00000
     14      -3.0913      2.00000
     15      -2.9972      2.00000
     16      -2.8524      2.00000
     17       0.8232      2.00000
     18       1.1877      2.00000
     19       1.2561      2.00000
     20       1.8902      2.00000
     21      11.1106      0.00000
     22      11.2098      0.00000
     23      11.8883      0.00000
     24      12.2323      0.00000
     25      13.1594      0.00000
     26      13.6357      0.00000
     27      14.2100      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9754      2.00000
      2     -17.3792      2.00000
      3     -16.6281      2.00000
      4     -14.7716      2.00000
      5     -11.6494      2.00000
      6      -9.6373      2.00000
      7      -9.0067      2.00000
      8      -6.6914      2.00000
      9      -6.6752      2.00000
     10      -5.6874      2.00000
     11      -5.5748      2.00000
     12      -3.7731      2.00000
     13      -3.7481      2.00000
     14      -2.9204      2.00000
     15      -2.8635      2.00000
     16      -1.8165      2.00000
     17       0.5991      2.00000
     18       1.2532      2.00000
     19       1.7527      2.00000
     20       2.7578      2.00000
     21      10.4017      0.00000
     22      11.4121      0.00000
     23      11.6047      0.00000
     24      12.1408      0.00000
     25      13.0280      0.00000
     26      13.1787      0.00000
     27      13.9527      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.4144      2.00000
      2     -19.3670      2.00000
      3     -14.2208      2.00000
      4     -14.1967      2.00000
      5     -11.5593      2.00000
      6     -11.5377      2.00000
      7      -8.3090      2.00000
      8      -8.1276      2.00000
      9      -6.1665      2.00000
     10      -5.9553      2.00000
     11      -4.9441      2.00000
     12      -4.8838      2.00000
     13      -3.7891      2.00000
     14      -3.1593      2.00000
     15      -1.9670      2.00000
     16      -1.7450      2.00000
     17       1.0570      2.00000
     18       1.3616      2.00000
     19       2.0397      2.00000
     20       2.3923      2.00000
     21      10.2975      0.00000
     22      11.3850      0.00000
     23      12.1103      0.00000
     24      12.2515      0.00000
     25      12.7419      0.00000
     26      13.0479      0.00000
     27      14.3130      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9760      2.00000
      2     -18.9231      2.00000
      3     -15.7309      2.00000
      4     -15.6956      2.00000
      5     -10.6812      2.00000
      6     -10.4977      2.00000
      7      -7.4118      2.00000
      8      -7.2940      2.00000
      9      -6.7148      2.00000
     10      -6.6294      2.00000
     11      -4.5924      2.00000
     12      -4.3709      2.00000
     13      -3.5796      2.00000
     14      -3.0155      2.00000
     15      -2.0492      2.00000
     16      -1.9956      2.00000
     17       0.8010      2.00000
     18       1.0206      2.00000
     19       1.4282      2.00000
     20       2.0709      2.00000
     21      10.6428      0.00000
     22      11.2056      0.00000
     23      11.6565      0.00000
     24      12.5158      0.00000
     25      13.0955      0.00000
     26      13.5123      0.00000
     27      14.0953      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6897      2.00000
      2     -17.6889      2.00000
      3     -17.6366      2.00000
      4     -17.6363      2.00000
      5      -9.2612      2.00000
      6      -9.2540      2.00000
      7      -8.9810      2.00000
      8      -8.9747      2.00000
      9      -4.3434      2.00000
     10      -4.3381      2.00000
     11      -4.1956      2.00000
     12      -4.1925      2.00000
     13      -3.2330      2.00000
     14      -3.2195      2.00000
     15      -3.1677      2.00000
     16      -3.1541      2.00000
     17       0.4868      2.00000
     18       0.4937      2.00000
     19       1.2928      2.00000
     20       1.2981      2.00000
     21      11.6439      0.00000
     22      11.6545      0.00000
     23      12.1375      0.00000
     24      12.1416      0.00000
     25      13.1835      0.00000
     26      13.2093      0.00000
     27      13.6403      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.603  12.757  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.757  16.946  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.948  -0.001   0.001   7.753   0.003  -0.002
  0.006   0.007  -0.001  -3.946  -0.000   0.003   7.746   0.001
 -0.002  -0.003   0.001  -0.000  -3.949  -0.002   0.001   7.754
  0.008   0.010   7.753   0.003  -0.002 -17.325  -0.007   0.003
 -0.017  -0.022   0.003   7.746   0.001  -0.007 -17.311  -0.004
  0.006   0.008  -0.002   0.001   7.754   0.003  -0.004 -17.328
 total augmentation occupancy for first ion, spin component:           1
  7.313  -3.232  -0.096   0.086  -0.007  -0.026   0.032  -0.007
 -3.232   1.524   0.098  -0.137   0.036   0.018  -0.025   0.006
 -0.096   0.098   1.527  -0.077   0.011   0.139   0.004  -0.003
  0.086  -0.137  -0.077   1.626  -0.055   0.004   0.130   0.002
 -0.007   0.036   0.011  -0.055   1.492  -0.003   0.002   0.139
 -0.026   0.018   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.025   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0035
    FORHF :  cpu time  149.5872: real time  150.1354
    FORNL :  cpu time    0.0433: real time    0.0434
    STRESS:  cpu time    0.1188: real time    0.1192
    FORCOR:  cpu time    0.0980: real time    0.0982
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96282

 E6    (eV) :    -1.0378
 E8    (eV) :    -0.9251
 % E8        : 47.13
    FORVDW:  cpu time    0.1453: real time    0.1458

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    90.94880    90.94880    90.94880
  Ewald     180.63612     5.71424 -1273.32234    -0.05904     0.07981    -0.95714
  Hartree   588.00264   488.11192  -353.24021    -0.01141     0.03930    -0.59459
  E(xc)    -131.27399  -131.47372  -132.24691    -0.00050     0.00022     0.00000
  Local   -1293.26032 -1027.94430  1051.84962     0.05843    -0.11197     1.50763
  n-local   -71.48367   -74.61809   -82.99080    -0.00043     0.00039    -0.00770
  augment     2.50545     2.91193     4.27801     0.00032    -0.00020     0.00101
  Kinetic   673.01255   685.68810   733.99535     0.01480    -0.00848     0.04245
  Fock      -37.06186   -37.23636   -37.47463     0.00020    -0.00011     0.00019
  vdW        -1.97177    -2.00389    -1.88353    -0.00000    -0.00001    -0.00034
  -------------------------------------------------------------------------------------
  Total       0.05395     0.09862    -0.08664     0.00238    -0.00105    -0.00849
  in kB       1.10363     2.01727    -1.77218     0.04876    -0.02151    -0.17368
  external pressure =        0.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.32
      direct lattice vectors                 reciprocal lattice vectors
     3.984730913  0.000041232 -0.002439006     0.251023653  0.000004438  0.107301893
    -0.000130942  4.286104425  0.000129061     0.000064306  0.233308814  0.109004047
    -1.960777023 -2.142623215  4.587159713     0.000133468 -0.000006562  0.218053808

  length of vectors
     3.984731659  4.286104429  5.429319940     0.272995550  0.257516774  0.218053849


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.662E+01 -.351E+02 0.117E+03   0.840E+01 0.376E+02 -.122E+03   -.171E+01 -.242E+01 0.492E+01
   -.684E+01 0.351E+02 -.117E+03   0.862E+01 -.376E+02 0.122E+03   -.171E+01 0.242E+01 -.491E+01
   -.679E+01 -.351E+02 -.117E+03   0.857E+01 0.376E+02 0.122E+03   -.171E+01 -.242E+01 -.491E+01
   -.663E+01 0.351E+02 0.117E+03   0.841E+01 -.376E+02 -.122E+03   -.170E+01 0.242E+01 0.491E+01
   -.968E+01 -.237E+02 0.609E+02   0.113E+02 0.261E+02 -.665E+02   -.153E+01 -.229E+01 0.540E+01
   -.984E+01 0.237E+02 -.609E+02   0.115E+02 -.261E+02 0.665E+02   -.154E+01 0.230E+01 -.539E+01
   -.984E+01 -.237E+02 -.609E+02   0.115E+02 0.261E+02 0.665E+02   -.154E+01 -.229E+01 -.539E+01
   -.970E+01 0.238E+02 0.609E+02   0.113E+02 -.261E+02 -.665E+02   -.153E+01 0.230E+01 0.540E+01
   0.123E+02 -.393E+02 0.126E+03   -.199E+02 0.503E+02 -.144E+03   0.708E+01 -.102E+02 0.161E+02
   0.122E+02 0.393E+02 -.126E+03   -.198E+02 -.502E+02 0.144E+03   0.705E+01 0.101E+02 -.160E+02
   0.122E+02 -.393E+02 -.126E+03   -.198E+02 0.503E+02 0.144E+03   0.706E+01 -.102E+02 -.161E+02
   0.123E+02 0.393E+02 0.126E+03   -.199E+02 -.503E+02 -.144E+03   0.707E+01 0.101E+02 0.160E+02
 -----------------------------------------------------------------------------------------------
   -.170E+02 -.491E-02 -.125E-01   0.284E-13 0.711E-14 0.284E-13   0.153E+02 0.501E-02 0.119E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34119      1.71493      4.10856        -0.000768      0.002250      0.032325
      0.31042      0.32663      0.72282         0.000590     -0.003409     -0.029637
      2.30280      1.71444      0.72189         0.000819      0.002169     -0.030552
     -1.65110      0.32711      4.11052        -0.000141     -0.003737      0.029489
      0.62364      2.12540      3.13983         0.007643     -0.007091      0.002172
      0.59487     -0.08508      1.69061         0.007943      0.011861      0.000386
      2.58758      2.12494      1.69009         0.008703     -0.008592     -0.001658
      2.61698     -0.08474      3.14030         0.003375      0.011328     -0.004091
     -1.12034      1.66745      4.20118        -0.006873      0.006301     -0.035739
      2.83362      0.37435      0.62920        -0.007491     -0.009677      0.040128
      0.84114      1.66701      0.63164        -0.006988      0.007558      0.034746
      0.87211      0.37474      4.20034        -0.006810     -0.008962     -0.037569
 -----------------------------------------------------------------------------------
    total drift:                               -0.000773     -0.000202     -0.000189


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09313448 eV

  energy  without entropy=      -97.09313448  energy(sigma->0) =      -97.09313448
  enthalpy is  TOTEN    =       -97.09308559 eV   P V=        0.00004889

 d Force = 0.2999974E-03[ 0.143E-03, 0.457E-03]  d Energy = 0.3331403E-03-0.331E-04
 d Force = 0.8314520E+00[ 0.831E+00, 0.832E+00]  d Ewald  = 0.1636913E+01-0.805E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1027


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000333  1 .order   -0.000331   -0.000456   -0.000207
  (g-gl).g = 0.261E-03      g.g   = 0.361E-03  gl.gl    = 0.647E-03
 g(Force)  = 0.354E-03   g(Stress)= 0.720E-05 ortho     = 0.443E-04
 gamma     =   0.40369
 trial     =   1.20237
 opt step  =   2.20297  (harmonic =   2.20297) maximal distance =0.00283478
 next E    =   -97.093170   (d E  =  -0.00042)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0109
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0171
    ORTHCH:  cpu time    0.0147: real time    0.0147
    CHARGE:  cpu time    0.0695: real time    0.0697
 writing wavefunctions
     LOOP+:  cpu time 1231.3265: real time 1236.3621


--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.0966
    SETDIJ:  cpu time    0.0553: real time    0.0554
    TRIAL :  cpu time   98.1964: real time   98.8022
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.4211: real time   99.0277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3195370E-02  (-0.2755960E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4441640 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.98957884
  Ewald energy   TEWEN  =     -1088.33023178
  -Hartree energ DENC   =      -722.59513575
  -exchange      EXHF   =        92.50122664
  -V(xc)+E(xc)   XCENC  =       120.82616021
  PAW double counting   =      3697.13858707    -3706.84431298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.86084902
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12711714 eV

  energy without entropy =      -95.12711714  energy(sigma->0) =      -95.12711714
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.8470: real time   99.0984
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   99.0181: real time   99.2701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1787770E-02  (-0.7963723E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4441359 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.98957884
  Ewald energy   TEWEN  =     -1088.33023178
  -Hartree energ DENC   =      -721.83545864
  -exchange      EXHF   =        92.48532308
  -V(xc)+E(xc)   XCENC  =       120.80541877
  PAW double counting   =      3697.15434861    -3706.85651455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.58922887
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12890491 eV

  energy without entropy =      -95.12890491  energy(sigma->0) =      -95.12890491
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0047: real time    0.0048
    TRIAL :  cpu time   98.5637: real time   99.0100
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.7346: real time   99.1813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4431922E-03  (-0.2550033E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4444579 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.98957884
  Ewald energy   TEWEN  =     -1088.33023178
  -Hartree energ DENC   =      -721.54476515
  -exchange      EXHF   =        92.48087518
  -V(xc)+E(xc)   XCENC  =       120.79965275
  PAW double counting   =      3696.53710498    -3706.23875280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.87066976
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12934810 eV

  energy without entropy =      -95.12934810  energy(sigma->0) =      -95.12934810
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0055: real time    0.0055
    TRIAL :  cpu time   98.6142: real time   99.0276
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0691: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   98.7856: real time   99.1993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1518968E-03  (-0.8101322E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4446232 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.98957884
  Ewald energy   TEWEN  =     -1088.33023178
  -Hartree energ DENC   =      -721.64268312
  -exchange      EXHF   =        92.48426806
  -V(xc)+E(xc)   XCENC  =       120.80428822
  PAW double counting   =      3695.98296397    -3705.68589538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.77964844
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12950000 eV

  energy without entropy =      -95.12950000  energy(sigma->0) =      -95.12950000
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.5010: real time   98.7771
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.6717: real time   98.9482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3817643E-04  (-0.2229960E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4445725 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.98957884
  Ewald energy   TEWEN  =     -1088.33023178
  -Hartree energ DENC   =      -721.75981276
  -exchange      EXHF   =        92.48666022
  -V(xc)+E(xc)   XCENC  =       120.80775730
  PAW double counting   =      3695.88387404    -3705.58755915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.66766452
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12953818 eV

  energy without entropy =      -95.12953818  energy(sigma->0) =      -95.12953818
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.1782: real time   98.7588
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   98.3492: real time   98.9303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1181202E-04  (-0.1587934E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4444777 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.98957884
  Ewald energy   TEWEN  =     -1088.33023178
  -Hartree energ DENC   =      -721.77322170
  -exchange      EXHF   =        92.48606169
  -V(xc)+E(xc)   XCENC  =       120.80728940
  PAW double counting   =      3696.08341148    -3705.78692596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.65337159
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12954999 eV

  energy without entropy =      -95.12954999  energy(sigma->0) =      -95.12954999
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   98.6974: real time   98.9495
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.8685: real time   99.1211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9906371E-05  (-0.6899075E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4444659 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.98957884
  Ewald energy   TEWEN  =     -1088.33023178
  -Hartree energ DENC   =      -721.73636725
  -exchange      EXHF   =        92.48467000
  -V(xc)+E(xc)   XCENC  =       120.80560759
  PAW double counting   =      3696.19909444    -3705.90222021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.68755116
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12955990 eV

  energy without entropy =      -95.12955990  energy(sigma->0) =      -95.12955990
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0047: real time    0.0048
    TRIAL :  cpu time   98.6265: real time   99.0810
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.7973: real time   99.2521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4282760E-05  (-0.2716488E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4445000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.98957884
  Ewald energy   TEWEN  =     -1088.33023178
  -Hartree energ DENC   =      -721.72032357
  -exchange      EXHF   =        92.48427441
  -V(xc)+E(xc)   XCENC  =       120.80509783
  PAW double counting   =      3696.13612909    -3705.83919224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.70275638
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12956418 eV

  energy without entropy =      -95.12956418  energy(sigma->0) =      -95.12956418
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   98.4848: real time   98.8911
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0693: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.6551: real time   99.0618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1764611E-05  (-0.1033315E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4445224 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.98957884
  Ewald energy   TEWEN  =     -1088.33023178
  -Hartree energ DENC   =      -721.72604836
  -exchange      EXHF   =        92.48453508
  -V(xc)+E(xc)   XCENC  =       120.80541435
  PAW double counting   =      3696.05325449    -3705.75644084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.69748735
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12956594 eV

  energy without entropy =      -95.12956594  energy(sigma->0) =      -95.12956594
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.5634: real time   98.8552
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   97.6670: real time   98.2338
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time  196.4013: real time  197.2603

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6690980E-06  (-0.3961612E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4445229 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.98957884
  Ewald energy   TEWEN  =     -1088.33023178
  -Hartree energ DENC   =      -721.73253353
  -exchange      EXHF   =        92.48472176
  -V(xc)+E(xc)   XCENC  =       120.80567206
  PAW double counting   =      3696.03483920    -3705.73810521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.69138498
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12956661 eV

  energy without entropy =      -95.12956661  energy(sigma->0) =      -95.12956661
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8428


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.9049       2 -48.9057       3 -48.9052       4 -48.9052       5 -30.2474
       6 -30.2483       7 -30.2480       8 -30.2487       9 -60.7455      10 -60.7447
      11 -60.7454      12 -60.7447
 
 
 
 E-fermi :   3.4563     XC(G=0):  -8.4512     alpha+bet :-10.9706


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8483      2.00000
      2     -16.0851      2.00000
      3     -15.3600      2.00000
      4     -15.1651      2.00000
      5     -11.7061      2.00000
      6      -9.9631      2.00000
      7      -9.2135      2.00000
      8      -7.5480      2.00000
      9      -7.1806      2.00000
     10      -6.2181      2.00000
     11      -5.5287      2.00000
     12      -4.8451      2.00000
     13      -4.2786      2.00000
     14      -3.5154      2.00000
     15      -2.1702      2.00000
     16      -1.3685      2.00000
     17       1.3228      2.00000
     18       2.1769      2.00000
     19       2.9974      2.00000
     20       3.1195      2.00000
     21      10.3863      0.00000
     22      11.0673      0.00000
     23      11.2565      0.00000
     24      12.3693      0.00000
     25      12.9268      0.00000
     26      12.9361      0.00000
     27      14.2543      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3830      2.00000
      2     -16.9112      2.00000
      3     -15.7920      2.00000
      4     -15.1821      2.00000
      5     -11.1519      2.00000
      6     -10.5527      2.00000
      7      -9.5195      2.00000
      8      -7.0798      2.00000
      9      -6.5708      2.00000
     10      -5.0233      2.00000
     11      -4.8509      2.00000
     12      -4.3604      2.00000
     13      -4.1261      2.00000
     14      -3.6642      2.00000
     15      -2.9163      2.00000
     16      -2.0873      2.00000
     17       1.6174      2.00000
     18       1.6313      2.00000
     19       2.2774      2.00000
     20       2.6807      2.00000
     21      10.6065      0.00000
     22      11.9003      0.00000
     23      12.2243      0.00000
     24      12.3400      0.00000
     25      13.1884      0.00000
     26      13.2308      0.00000
     27      13.7236      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.0205      2.00000
      2     -19.0198      2.00000
      3     -15.1983      2.00000
      4     -15.1965      2.00000
      5     -11.7877      2.00000
      6     -11.7850      2.00000
      7      -6.7181      2.00000
      8      -6.7154      2.00000
      9      -5.9390      2.00000
     10      -5.9377      2.00000
     11      -4.7736      2.00000
     12      -4.7731      2.00000
     13      -3.0978      2.00000
     14      -3.0959      2.00000
     15      -2.8670      2.00000
     16      -2.8663      2.00000
     17       1.1137      2.00000
     18       1.1188      2.00000
     19       2.0846      2.00000
     20       2.0861      2.00000
     21      11.4275      0.00000
     22      11.4288      0.00000
     23      11.8293      0.00000
     24      11.8309      0.00000
     25      13.5643      0.00000
     26      13.5645      0.00000
     27      13.9850      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4737      2.00000
      2     -17.7216      2.00000
      3     -14.8846      2.00000
      4     -14.1690      2.00000
      5     -11.5989      2.00000
      6     -11.1763      2.00000
      7      -7.8468      2.00000
      8      -7.6550      2.00000
      9      -7.5482      2.00000
     10      -6.4844      2.00000
     11      -5.4929      2.00000
     12      -3.9823      2.00000
     13      -3.8381      2.00000
     14      -3.0051      2.00000
     15      -2.9184      2.00000
     16      -1.3574      2.00000
     17       1.0088      2.00000
     18       2.0398      2.00000
     19       2.5265      2.00000
     20       2.7577      2.00000
     21       9.7846      0.00000
     22      11.1658      0.00000
     23      12.0021      0.00000
     24      12.3311      0.00000
     25      12.6350      0.00000
     26      13.2358      0.00000
     27      13.6280      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0001      2.00000
      2     -17.3398      2.00000
      3     -16.6031      2.00000
      4     -14.7648      2.00000
      5     -11.5645      2.00000
      6      -9.6959      2.00000
      7      -9.0534      2.00000
      8      -6.9564      2.00000
      9      -6.4418      2.00000
     10      -5.7196      2.00000
     11      -5.4819      2.00000
     12      -3.8988      2.00000
     13      -3.7389      2.00000
     14      -3.0957      2.00000
     15      -2.8212      2.00000
     16      -1.8681      2.00000
     17       0.9564      2.00000
     18       1.5615      2.00000
     19       1.6833      2.00000
     20       2.5103      2.00000
     21      10.2413      0.00000
     22      11.3812      0.00000
     23      12.0359      0.00000
     24      12.6624      0.00000
     25      12.8754      0.00000
     26      13.4312      0.00000
     27      13.8791      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6873      2.00000
      2     -18.6500      2.00000
      3     -16.2164      2.00000
      4     -16.1750      2.00000
      5     -10.8365      2.00000
      6     -10.6979      2.00000
      7      -7.6182      2.00000
      8      -7.4614      2.00000
      9      -5.4323      2.00000
     10      -5.1382      2.00000
     11      -4.5804      2.00000
     12      -4.3913      2.00000
     13      -3.1293      2.00000
     14      -3.0888      2.00000
     15      -2.9960      2.00000
     16      -2.8502      2.00000
     17       0.8143      2.00000
     18       1.1923      2.00000
     19       1.2598      2.00000
     20       1.9111      2.00000
     21      11.1252      0.00000
     22      11.2123      0.00000
     23      11.8876      0.00000
     24      12.2290      0.00000
     25      13.1821      0.00000
     26      13.6356      0.00000
     27      14.2116      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0282      2.00000
      2     -17.3046      2.00000
      3     -16.5803      2.00000
      4     -14.7637      2.00000
      5     -11.4858      2.00000
      6      -9.7592      2.00000
      7      -9.1057      2.00000
      8      -7.0953      2.00000
      9      -6.2825      2.00000
     10      -5.7848      2.00000
     11      -5.4179      2.00000
     12      -3.9857      2.00000
     13      -3.7723      2.00000
     14      -3.2726      2.00000
     15      -2.8125      2.00000
     16      -1.9148      2.00000
     17       1.3491      2.00000
     18       1.6650      2.00000
     19       2.0090      2.00000
     20       2.1014      2.00000
     21       9.9797      0.00000
     22      11.7768      0.00000
     23      11.9387      0.00000
     24      12.9222      0.00000
     25      12.9665      0.00000
     26      13.5771      0.00000
     27      13.8884      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.4103      2.00000
      2     -19.3628      2.00000
      3     -14.2171      2.00000
      4     -14.1940      2.00000
      5     -11.5554      2.00000
      6     -11.5316      2.00000
      7      -8.3044      2.00000
      8      -8.1240      2.00000
      9      -6.1608      2.00000
     10      -5.9488      2.00000
     11      -4.9412      2.00000
     12      -4.8797      2.00000
     13      -3.7835      2.00000
     14      -3.1479      2.00000
     15      -1.9631      2.00000
     16      -1.7369      2.00000
     17       1.0561      2.00000
     18       1.3643      2.00000
     19       2.0452      2.00000
     20       2.3974      2.00000
     21      10.3043      0.00000
     22      11.3896      0.00000
     23      12.1144      0.00000
     24      12.2541      0.00000
     25      12.7428      0.00000
     26      13.0558      0.00000
     27      14.3191      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9720      2.00000
      2     -18.9188      2.00000
      3     -15.7273      2.00000
      4     -15.6916      2.00000
      5     -10.6770      2.00000
      6     -10.4929      2.00000
      7      -7.4068      2.00000
      8      -7.2887      2.00000
      9      -6.7116      2.00000
     10      -6.6257      2.00000
     11      -4.5873      2.00000
     12      -4.3659      2.00000
     13      -3.5731      2.00000
     14      -3.0042      2.00000
     15      -2.0441      2.00000
     16      -1.9887      2.00000
     17       0.8008      2.00000
     18       1.0242      2.00000
     19       1.4298      2.00000
     20       2.0779      2.00000
     21      10.6487      0.00000
     22      11.2097      0.00000
     23      11.6609      0.00000
     24      12.5179      0.00000
     25      13.0983      0.00000
     26      13.5204      0.00000
     27      14.0992      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6859      2.00000
      2     -17.6851      2.00000
      3     -17.6324      2.00000
      4     -17.6318      2.00000
      5      -9.2578      2.00000
      6      -9.2497      2.00000
      7      -8.9765      2.00000
      8      -8.9692      2.00000
      9      -4.3409      2.00000
     10      -4.3359      2.00000
     11      -4.1905      2.00000
     12      -4.1872      2.00000
     13      -3.2247      2.00000
     14      -3.2118      2.00000
     15      -3.1590      2.00000
     16      -3.1462      2.00000
     17       0.4860      2.00000
     18       0.4938      2.00000
     19       1.2995      2.00000
     20       1.3049      2.00000
     21      11.6507      0.00000
     22      11.6604      0.00000
     23      12.1407      0.00000
     24      12.1461      0.00000
     25      13.1863      0.00000
     26      13.2126      0.00000
     27      13.6304      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.8191      2.00000
      2     -16.1593      2.00000
      3     -15.3785      2.00000
      4     -15.1838      2.00000
      5     -11.7060      2.00000
      6      -9.9076      2.00000
      7      -9.3734      2.00000
      8      -7.7129      2.00000
      9      -6.7437      2.00000
     10      -6.1828      2.00000
     11      -5.3090      2.00000
     12      -5.0840      2.00000
     13      -3.8893      2.00000
     14      -3.4848      2.00000
     15      -2.2396      2.00000
     16      -1.4176      2.00000
     17       1.0270      2.00000
     18       2.1278      2.00000
     19       2.5949      2.00000
     20       3.3888      2.00000
     21      10.4095      0.00000
     22      10.7571      0.00000
     23      11.1231      0.00000
     24      11.3898      0.00000
     25      12.4555      0.00000
     26      12.8876      0.00000
     27      15.0379      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3424      2.00000
      2     -16.9428      2.00000
      3     -15.8859      2.00000
      4     -15.1964      2.00000
      5     -11.0659      2.00000
      6     -10.6144      2.00000
      7      -9.4921      2.00000
      8      -7.3928      2.00000
      9      -6.1523      2.00000
     10      -4.8972      2.00000
     11      -4.7586      2.00000
     12      -4.2719      2.00000
     13      -3.9409      2.00000
     14      -3.8209      2.00000
     15      -2.9811      2.00000
     16      -1.8254      2.00000
     17       1.0527      2.00000
     18       1.6239      2.00000
     19       1.7781      2.00000
     20       3.0562      2.00000
     21      10.4120      0.00000
     22      11.1089      0.00000
     23      12.0687      0.00000
     24      12.4288      0.00000
     25      12.8740      0.00000
     26      12.9301      0.00000
     27      14.1955      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0457      2.00000
      2     -18.9929      2.00000
      3     -15.2310      2.00000
      4     -15.1671      2.00000
      5     -11.8265      2.00000
      6     -11.7480      2.00000
      7      -6.7185      2.00000
      8      -6.6764      2.00000
      9      -6.2088      2.00000
     10      -5.6158      2.00000
     11      -5.0184      2.00000
     12      -4.6086      2.00000
     13      -3.1000      2.00000
     14      -3.0905      2.00000
     15      -2.9183      2.00000
     16      -2.8166      2.00000
     17       0.8334      2.00000
     18       1.5589      2.00000
     19       1.5914      2.00000
     20       2.4732      2.00000
     21      10.8460      0.00000
     22      11.7579      0.00000
     23      11.7668      0.00000
     24      11.9831      0.00000
     25      13.4730      0.00000
     26      13.6017      0.00000
     27      13.8336      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3826      2.00000
      2     -16.9101      2.00000
      3     -15.7931      2.00000
      4     -15.1827      2.00000
      5     -11.1553      2.00000
      6     -10.5554      2.00000
      7      -9.5191      2.00000
      8      -7.0866      2.00000
      9      -6.5605      2.00000
     10      -5.0110      2.00000
     11      -4.8578      2.00000
     12      -4.3532      2.00000
     13      -4.1311      2.00000
     14      -3.6651      2.00000
     15      -2.9142      2.00000
     16      -2.0852      2.00000
     17       1.6127      2.00000
     18       1.6345      2.00000
     19       2.2936      2.00000
     20       2.6659      2.00000
     21      10.6063      0.00000
     22      11.8830      0.00000
     23      12.2035      0.00000
     24      12.3423      0.00000
     25      13.1863      0.00000
     26      13.2209      0.00000
     27      13.7023      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4318      2.00000
      2     -17.7752      2.00000
      3     -14.9092      2.00000
      4     -14.2308      2.00000
      5     -11.5741      2.00000
      6     -11.2496      2.00000
      7      -7.8372      2.00000
      8      -7.5552      2.00000
      9      -7.4076      2.00000
     10      -6.6650      2.00000
     11      -4.9338      2.00000
     12      -4.0352      2.00000
     13      -3.8106      2.00000
     14      -3.1197      2.00000
     15      -2.9065      2.00000
     16      -1.3045      2.00000
     17       0.6971      2.00000
     18       1.9314      2.00000
     19       2.1283      2.00000
     20       3.0959      2.00000
     21      10.1812      0.00000
     22      10.8625      0.00000
     23      11.3881      0.00000
     24      11.8064      0.00000
     25      12.3540      0.00000
     26      13.1601      0.00000
     27      14.3278      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9705      2.00000
      2     -17.3764      2.00000
      3     -16.6239      2.00000
      4     -14.7690      2.00000
      5     -11.6436      2.00000
      6      -9.6330      2.00000
      7      -9.0023      2.00000
      8      -6.6863      2.00000
      9      -6.6705      2.00000
     10      -5.6830      2.00000
     11      -5.5699      2.00000
     12      -3.7646      2.00000
     13      -3.7388      2.00000
     14      -2.9152      2.00000
     15      -2.8564      2.00000
     16      -1.8113      2.00000
     17       0.5993      2.00000
     18       1.2529      2.00000
     19       1.7532      2.00000
     20       2.7675      2.00000
     21      10.4068      0.00000
     22      11.4175      0.00000
     23      11.6099      0.00000
     24      12.1465      0.00000
     25      13.0343      0.00000
     26      13.1818      0.00000
     27      13.9525      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6864      2.00000
      2     -18.6491      2.00000
      3     -16.2175      2.00000
      4     -16.1761      2.00000
      5     -10.8408      2.00000
      6     -10.7023      2.00000
      7      -7.6101      2.00000
      8      -7.4529      2.00000
      9      -5.4403      2.00000
     10      -5.1515      2.00000
     11      -4.5731      2.00000
     12      -4.3891      2.00000
     13      -3.1282      2.00000
     14      -3.0869      2.00000
     15      -2.9901      2.00000
     16      -2.8424      2.00000
     17       0.8229      2.00000
     18       1.1883      2.00000
     19       1.2597      2.00000
     20       1.8978      2.00000
     21      11.1166      0.00000
     22      11.2161      0.00000
     23      11.8919      0.00000
     24      12.2354      0.00000
     25      13.1659      0.00000
     26      13.6395      0.00000
     27      14.2133      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9994      2.00000
      2     -17.3407      2.00000
      3     -16.6016      2.00000
      4     -14.7663      2.00000
      5     -11.5690      2.00000
      6      -9.6939      2.00000
      7      -9.0596      2.00000
      8      -6.9504      2.00000
      9      -6.4444      2.00000
     10      -5.7067      2.00000
     11      -5.4838      2.00000
     12      -3.8957      2.00000
     13      -3.7481      2.00000
     14      -3.0909      2.00000
     15      -2.8204      2.00000
     16      -1.8630      2.00000
     17       0.9496      2.00000
     18       1.5643      2.00000
     19       1.7014      2.00000
     20       2.4907      2.00000
     21      10.2469      0.00000
     22      11.3720      0.00000
     23      12.0287      0.00000
     24      12.6524      0.00000
     25      12.8592      0.00000
     26      13.4558      0.00000
     27      13.8784      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.4173      2.00000
      2     -19.3554      2.00000
      3     -14.2124      2.00000
      4     -14.1995      2.00000
      5     -11.6232      2.00000
      6     -11.4634      2.00000
      7      -8.3172      2.00000
      8      -8.0916      2.00000
      9      -6.1370      2.00000
     10      -6.0075      2.00000
     11      -4.9967      2.00000
     12      -4.7885      2.00000
     13      -3.8279      2.00000
     14      -3.1531      2.00000
     15      -2.0100      2.00000
     16      -1.6725      2.00000
     17       1.2497      2.00000
     18       1.2947      2.00000
     19       1.8025      2.00000
     20       2.5568      2.00000
     21      10.2346      0.00000
     22      11.5811      0.00000
     23      11.8276      0.00000
     24      12.3533      0.00000
     25      12.4901      0.00000
     26      13.3352      0.00000
     27      14.0462      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9723      2.00000
      2     -18.9185      2.00000
      3     -15.7271      2.00000
      4     -15.6919      2.00000
      5     -10.6799      2.00000
      6     -10.4899      2.00000
      7      -7.4016      2.00000
      8      -7.2942      2.00000
      9      -6.7107      2.00000
     10      -6.6268      2.00000
     11      -4.5901      2.00000
     12      -4.3600      2.00000
     13      -3.5792      2.00000
     14      -3.0013      2.00000
     15      -2.0411      2.00000
     16      -1.9915      2.00000
     17       0.7967      2.00000
     18       1.0308      2.00000
     19       1.4368      2.00000
     20       2.0684      2.00000
     21      10.6474      0.00000
     22      11.2151      0.00000
     23      11.6540      0.00000
     24      12.5204      0.00000
     25      13.0920      0.00000
     26      13.5241      0.00000
     27      14.1178      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6801      2.00000
      2     -17.6796      2.00000
      3     -17.6383      2.00000
      4     -17.6377      2.00000
      5      -9.1444      2.00000
      6      -9.1437      2.00000
      7      -9.0897      2.00000
      8      -9.0891      2.00000
      9      -4.3360      2.00000
     10      -4.3355      2.00000
     11      -4.1875      2.00000
     12      -4.1871      2.00000
     13      -3.1958      2.00000
     14      -3.1944      2.00000
     15      -3.1729      2.00000
     16      -3.1717      2.00000
     17       0.7479      2.00000
     18       0.7492      2.00000
     19       1.0128      2.00000
     20       1.0137      2.00000
     21      11.7568      0.00000
     22      11.7582      0.00000
     23      12.1429      0.00000
     24      12.1442      0.00000
     25      13.3678      0.00000
     26      13.3689      0.00000
     27      13.5083      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9722      2.00000
      2     -18.9186      2.00000
      3     -15.7270      2.00000
      4     -15.6920      2.00000
      5     -10.6799      2.00000
      6     -10.4897      2.00000
      7      -7.4019      2.00000
      8      -7.2939      2.00000
      9      -6.7106      2.00000
     10      -6.6270      2.00000
     11      -4.5907      2.00000
     12      -4.3594      2.00000
     13      -3.5792      2.00000
     14      -3.0018      2.00000
     15      -2.0416      2.00000
     16      -1.9906      2.00000
     17       0.7965      2.00000
     18       1.0310      2.00000
     19       1.4380      2.00000
     20       2.0672      2.00000
     21      10.6483      0.00000
     22      11.2148      0.00000
     23      11.6536      0.00000
     24      12.5214      0.00000
     25      13.0932      0.00000
     26      13.5228      0.00000
     27      14.1033      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4737      2.00000
      2     -17.7216      2.00000
      3     -14.8846      2.00000
      4     -14.1690      2.00000
      5     -11.5989      2.00000
      6     -11.1762      2.00000
      7      -7.8477      2.00000
      8      -7.6548      2.00000
      9      -7.5478      2.00000
     10      -6.4844      2.00000
     11      -5.4926      2.00000
     12      -3.9823      2.00000
     13      -3.8380      2.00000
     14      -3.0056      2.00000
     15      -2.9179      2.00000
     16      -1.3573      2.00000
     17       1.0091      2.00000
     18       2.0395      2.00000
     19       2.5263      2.00000
     20       2.7576      2.00000
     21       9.7846      0.00000
     22      11.1658      0.00000
     23      12.0030      0.00000
     24      12.3309      0.00000
     25      12.6352      0.00000
     26      13.2330      0.00000
     27      13.6278      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0001      2.00000
      2     -17.3397      2.00000
      3     -16.6030      2.00000
      4     -14.7649      2.00000
      5     -11.5650      2.00000
      6      -9.6961      2.00000
      7      -9.0525      2.00000
      8      -6.9562      2.00000
      9      -6.4417      2.00000
     10      -5.7195      2.00000
     11      -5.4826      2.00000
     12      -3.8998      2.00000
     13      -3.7393      2.00000
     14      -3.0948      2.00000
     15      -2.8216      2.00000
     16      -1.8671      2.00000
     17       0.9579      2.00000
     18       1.5603      2.00000
     19       1.6840      2.00000
     20       2.5093      2.00000
     21      10.2417      0.00000
     22      11.3815      0.00000
     23      12.0358      0.00000
     24      12.6626      0.00000
     25      12.8743      0.00000
     26      13.4302      0.00000
     27      13.8769      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6873      2.00000
      2     -18.6501      2.00000
      3     -16.2164      2.00000
      4     -16.1750      2.00000
      5     -10.8373      2.00000
      6     -10.6970      2.00000
      7      -7.6172      2.00000
      8      -7.4625      2.00000
      9      -5.4325      2.00000
     10      -5.1380      2.00000
     11      -4.5807      2.00000
     12      -4.3909      2.00000
     13      -3.1290      2.00000
     14      -3.0879      2.00000
     15      -2.9960      2.00000
     16      -2.8513      2.00000
     17       0.8150      2.00000
     18       1.1922      2.00000
     19       1.2604      2.00000
     20       1.9097      2.00000
     21      11.1247      0.00000
     22      11.2122      0.00000
     23      11.8877      0.00000
     24      12.2296      0.00000
     25      13.1833      0.00000
     26      13.6356      0.00000
     27      14.2109      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0282      2.00000
      2     -17.3046      2.00000
      3     -16.5804      2.00000
      4     -14.7636      2.00000
      5     -11.4853      2.00000
      6      -9.7591      2.00000
      7      -9.1066      2.00000
      8      -7.0956      2.00000
      9      -6.2832      2.00000
     10      -5.7852      2.00000
     11      -5.4162      2.00000
     12      -3.9836      2.00000
     13      -3.7722      2.00000
     14      -3.2736      2.00000
     15      -2.8131      2.00000
     16      -1.9154      2.00000
     17       1.3483      2.00000
     18       1.6659      2.00000
     19       2.0096      2.00000
     20       2.1006      2.00000
     21       9.9792      0.00000
     22      11.7759      0.00000
     23      11.9383      0.00000
     24      12.9238      0.00000
     25      12.9689      0.00000
     26      13.5770      0.00000
     27      13.8890      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7892      2.00000
      2     -16.2337      2.00000
      3     -15.3968      2.00000
      4     -15.2022      2.00000
      5     -11.7063      2.00000
      6      -9.8518      2.00000
      7      -9.5093      2.00000
      8      -7.7741      2.00000
      9      -6.4074      2.00000
     10      -6.1462      2.00000
     11      -5.2542      2.00000
     12      -5.0565      2.00000
     13      -3.6074      2.00000
     14      -3.4492      2.00000
     15      -2.3525      2.00000
     16      -1.4713      2.00000
     17       0.7779      2.00000
     18       2.1748      2.00000
     19       2.3992      2.00000
     20       3.3315      2.00000
     21      10.2620      0.00000
     22      10.4860      0.00000
     23      10.8217      0.00000
     24      11.3269      0.00000
     25      11.9127      0.00000
     26      12.8109      0.00000
     27      15.4023      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3419      2.00000
      2     -16.9417      2.00000
      3     -15.8870      2.00000
      4     -15.1970      2.00000
      5     -11.0694      2.00000
      6     -10.6169      2.00000
      7      -9.4917      2.00000
      8      -7.3948      2.00000
      9      -6.1471      2.00000
     10      -4.8912      2.00000
     11      -4.7562      2.00000
     12      -4.2630      2.00000
     13      -3.9499      2.00000
     14      -3.8236      2.00000
     15      -2.9783      2.00000
     16      -1.8234      2.00000
     17       1.0479      2.00000
     18       1.6391      2.00000
     19       1.7810      2.00000
     20       3.0421      2.00000
     21      10.4052      0.00000
     22      11.1040      0.00000
     23      12.0619      0.00000
     24      12.4195      0.00000
     25      12.8672      0.00000
     26      12.9298      0.00000
     27      14.1749      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.0193      2.00000
      2     -19.0186      2.00000
      3     -15.2002      2.00000
      4     -15.1984      2.00000
      5     -11.7917      2.00000
      6     -11.7892      2.00000
      7      -6.7056      2.00000
      8      -6.7023      2.00000
      9      -5.9549      2.00000
     10      -5.9529      2.00000
     11      -4.7657      2.00000
     12      -4.7651      2.00000
     13      -3.0870      2.00000
     14      -3.0855      2.00000
     15      -2.8691      2.00000
     16      -2.8682      2.00000
     17       1.1283      2.00000
     18       1.1339      2.00000
     19       2.0671      2.00000
     20       2.0685      2.00000
     21      11.4065      0.00000
     22      11.4092      0.00000
     23      11.8260      0.00000
     24      11.8280      0.00000
     25      13.5546      0.00000
     26      13.5556      0.00000
     27      13.9748      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4318      2.00000
      2     -17.7752      2.00000
      3     -14.9092      2.00000
      4     -14.2309      2.00000
      5     -11.5740      2.00000
      6     -11.2496      2.00000
      7      -7.8377      2.00000
      8      -7.5554      2.00000
      9      -7.4072      2.00000
     10      -6.6649      2.00000
     11      -4.9335      2.00000
     12      -4.0349      2.00000
     13      -3.8107      2.00000
     14      -3.1198      2.00000
     15      -2.9062      2.00000
     16      -1.3043      2.00000
     17       0.6972      2.00000
     18       1.9310      2.00000
     19       2.1285      2.00000
     20       3.0957      2.00000
     21      10.1811      0.00000
     22      10.8618      0.00000
     23      11.3881      0.00000
     24      11.8081      0.00000
     25      12.3536      0.00000
     26      13.1598      0.00000
     27      14.3257      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9994      2.00000
      2     -17.3407      2.00000
      3     -16.6016      2.00000
      4     -14.7663      2.00000
      5     -11.5685      2.00000
      6      -9.6938      2.00000
      7      -9.0606      2.00000
      8      -6.9506      2.00000
      9      -6.4449      2.00000
     10      -5.7072      2.00000
     11      -5.4820      2.00000
     12      -3.8941      2.00000
     13      -3.7480      2.00000
     14      -3.0903      2.00000
     15      -2.8215      2.00000
     16      -1.8640      2.00000
     17       0.9492      2.00000
     18       1.5648      2.00000
     19       1.7006      2.00000
     20       2.4912      2.00000
     21      10.2465      0.00000
     22      11.3712      0.00000
     23      12.0294      0.00000
     24      12.6540      0.00000
     25      12.8598      0.00000
     26      13.4548      0.00000
     27      13.8788      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6864      2.00000
      2     -18.6492      2.00000
      3     -16.2175      2.00000
      4     -16.1761      2.00000
      5     -10.8415      2.00000
      6     -10.7016      2.00000
      7      -7.6094      2.00000
      8      -7.4537      2.00000
      9      -5.4405      2.00000
     10      -5.1514      2.00000
     11      -4.5735      2.00000
     12      -4.3886      2.00000
     13      -3.1275      2.00000
     14      -3.0861      2.00000
     15      -2.9905      2.00000
     16      -2.8434      2.00000
     17       0.8234      2.00000
     18       1.1901      2.00000
     19       1.2584      2.00000
     20       1.8968      2.00000
     21      11.1163      0.00000
     22      11.2156      0.00000
     23      11.8923      0.00000
     24      12.2362      0.00000
     25      13.1664      0.00000
     26      13.6396      0.00000
     27      14.2145      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9705      2.00000
      2     -17.3764      2.00000
      3     -16.6238      2.00000
      4     -14.7691      2.00000
      5     -11.6441      2.00000
      6      -9.6331      2.00000
      7      -9.0013      2.00000
      8      -6.6861      2.00000
      9      -6.6704      2.00000
     10      -5.6827      2.00000
     11      -5.5711      2.00000
     12      -3.7656      2.00000
     13      -3.7389      2.00000
     14      -2.9152      2.00000
     15      -2.8566      2.00000
     16      -1.8100      2.00000
     17       0.6006      2.00000
     18       1.2527      2.00000
     19       1.7531      2.00000
     20       2.7665      2.00000
     21      10.4081      0.00000
     22      11.4162      0.00000
     23      11.6097      0.00000
     24      12.1466      0.00000
     25      13.0326      0.00000
     26      13.1815      0.00000
     27      13.9543      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.4104      2.00000
      2     -19.3626      2.00000
      3     -14.2177      2.00000
      4     -14.1934      2.00000
      5     -11.5543      2.00000
      6     -11.5327      2.00000
      7      -8.3055      2.00000
      8      -8.1232      2.00000
      9      -6.1608      2.00000
     10      -5.9485      2.00000
     11      -4.9411      2.00000
     12      -4.8794      2.00000
     13      -3.7827      2.00000
     14      -3.1488      2.00000
     15      -1.9615      2.00000
     16      -1.7381      2.00000
     17       1.0576      2.00000
     18       1.3632      2.00000
     19       2.0439      2.00000
     20       2.3980      2.00000
     21      10.3040      0.00000
     22      11.3886      0.00000
     23      12.1132      0.00000
     24      12.2559      0.00000
     25      12.7436      0.00000
     26      13.0543      0.00000
     27      14.3188      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9721      2.00000
      2     -18.9187      2.00000
      3     -15.7273      2.00000
      4     -15.6917      2.00000
      5     -10.6772      2.00000
      6     -10.4929      2.00000
      7      -7.4071      2.00000
      8      -7.2887      2.00000
      9      -6.7113      2.00000
     10      -6.6257      2.00000
     11      -4.5880      2.00000
     12      -4.3649      2.00000
     13      -3.5724      2.00000
     14      -3.0054      2.00000
     15      -2.0436      2.00000
     16      -1.9889      2.00000
     17       0.8025      2.00000
     18       1.0231      2.00000
     19       1.4301      2.00000
     20       2.0769      2.00000
     21      10.6493      0.00000
     22      11.2093      0.00000
     23      11.6605      0.00000
     24      12.5190      0.00000
     25      13.0999      0.00000
     26      13.5179      0.00000
     27      14.0991      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6858      2.00000
      2     -17.6851      2.00000
      3     -17.6325      2.00000
      4     -17.6319      2.00000
      5      -9.2573      2.00000
      6      -9.2504      2.00000
      7      -8.9759      2.00000
      8      -8.9696      2.00000
      9      -4.3401      2.00000
     10      -4.3349      2.00000
     11      -4.1917      2.00000
     12      -4.1885      2.00000
     13      -3.2245      2.00000
     14      -3.2112      2.00000
     15      -3.1596      2.00000
     16      -3.1457      2.00000
     17       0.4881      2.00000
     18       0.4950      2.00000
     19       1.2979      2.00000
     20       1.3031      2.00000
     21      11.6502      0.00000
     22      11.6607      0.00000
     23      12.1414      0.00000
     24      12.1453      0.00000
     25      13.1862      0.00000
     26      13.2119      0.00000
     27      13.6431      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.603  12.757  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.757  16.945  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.948  -0.001   0.001   7.752   0.003  -0.002
  0.006   0.007  -0.001  -3.945  -0.000   0.003   7.746   0.001
 -0.002  -0.003   0.001  -0.000  -3.949  -0.002   0.001   7.754
  0.008   0.010   7.752   0.003  -0.002 -17.324  -0.007   0.003
 -0.017  -0.022   0.003   7.746   0.001  -0.007 -17.310  -0.004
  0.006   0.008  -0.002   0.001   7.754   0.003  -0.004 -17.328
 total augmentation occupancy for first ion, spin component:           1
  7.311  -3.232  -0.097   0.086  -0.008  -0.026   0.032  -0.007
 -3.232   1.523   0.099  -0.137   0.036   0.018  -0.025   0.006
 -0.097   0.099   1.527  -0.077   0.010   0.139   0.004  -0.003
  0.086  -0.137  -0.077   1.626  -0.055   0.004   0.130   0.002
 -0.008   0.036   0.010  -0.055   1.492  -0.003   0.002   0.139
 -0.026   0.018   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.025   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0035
    FORHF :  cpu time  149.8822: real time  150.4589
    FORNL :  cpu time    0.0433: real time    0.0434
    STRESS:  cpu time    0.1163: real time    0.1165
    FORCOR:  cpu time    0.0983: real time    0.0985
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96368

 E6    (eV) :    -1.0382
 E8    (eV) :    -0.9255
 % E8        : 47.13
    FORVDW:  cpu time    0.1445: real time    0.1454

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    90.98958    90.98958    90.98958
  Ewald     179.40132     4.15436 -1271.88816    -0.06051     0.07602    -0.97854
  Hartree   586.88749   486.78483  -351.93950    -0.01173     0.03791    -0.61340
  E(xc)    -131.26951  -131.47000  -132.24189    -0.00050     0.00020     0.00002
  Local   -1290.93058 -1025.07841  1049.00607     0.05997    -0.10733     1.54909
  n-local   -71.46720   -74.59991   -82.97590    -0.00036     0.00037    -0.00813
  augment     2.50484     2.91066     4.27828     0.00032    -0.00019     0.00103
  Kinetic   672.97845   685.66053   733.94841     0.01433    -0.00803     0.04342
  Fock      -37.05894   -37.23263   -37.47142     0.00021    -0.00010     0.00016
  vdW        -1.97257    -2.00470    -1.88536    -0.00000    -0.00000    -0.00034
  -------------------------------------------------------------------------------------
  Total       0.06290     0.11430    -0.17989     0.00172    -0.00115    -0.00668
  in kB       1.28714     2.33912    -3.68138     0.03523    -0.02351    -0.13676
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.29
      direct lattice vectors                 reciprocal lattice vectors
     3.984745188  0.000048951 -0.002534237     0.251025358  0.000004044  0.107364349
    -0.000122648  4.286419184  0.000125321     0.000066496  0.233291775  0.109061516
    -1.960899270 -2.142788293  4.584800345     0.000138752 -0.000006375  0.218168370

  length of vectors
     3.984745995  4.286419188  5.427436026     0.273021673  0.257525671  0.218168414


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.665E+01 -.352E+02 0.116E+03   0.844E+01 0.378E+02 -.122E+03   -.171E+01 -.242E+01 0.490E+01
   -.687E+01 0.352E+02 -.116E+03   0.867E+01 -.378E+02 0.121E+03   -.171E+01 0.242E+01 -.489E+01
   -.682E+01 -.352E+02 -.116E+03   0.861E+01 0.378E+02 0.121E+03   -.171E+01 -.242E+01 -.489E+01
   -.666E+01 0.352E+02 0.116E+03   0.845E+01 -.377E+02 -.121E+03   -.171E+01 0.242E+01 0.489E+01
   -.966E+01 -.237E+02 0.608E+02   0.113E+02 0.261E+02 -.664E+02   -.152E+01 -.228E+01 0.540E+01
   -.982E+01 0.237E+02 -.608E+02   0.114E+02 -.261E+02 0.664E+02   -.154E+01 0.229E+01 -.539E+01
   -.983E+01 -.237E+02 -.608E+02   0.114E+02 0.261E+02 0.664E+02   -.154E+01 -.228E+01 -.539E+01
   -.969E+01 0.238E+02 0.608E+02   0.113E+02 -.261E+02 -.664E+02   -.153E+01 0.229E+01 0.539E+01
   0.123E+02 -.394E+02 0.126E+03   -.200E+02 0.504E+02 -.144E+03   0.708E+01 -.101E+02 0.161E+02
   0.122E+02 0.393E+02 -.126E+03   -.198E+02 -.503E+02 0.143E+03   0.706E+01 0.101E+02 -.161E+02
   0.122E+02 -.394E+02 -.126E+03   -.198E+02 0.503E+02 0.144E+03   0.706E+01 -.101E+02 -.161E+02
   0.123E+02 0.394E+02 0.126E+03   -.200E+02 -.503E+02 -.144E+03   0.708E+01 0.101E+02 0.161E+02
 -----------------------------------------------------------------------------------------------
   -.170E+02 -.592E-02 -.827E-02   0.000E+00 0.000E+00 -.284E-13   0.153E+02 0.597E-02 0.779E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34106      1.71517      4.10640         0.007229      0.008304      0.007376
      0.31044      0.32653      0.72247         0.006803     -0.007971     -0.009013
      2.30284      1.71469      0.72149         0.006966      0.007337     -0.009080
     -1.65122      0.32702      4.10843         0.007231     -0.010175      0.004119
      0.62344      2.12514      3.13682         0.005063     -0.005498      0.021420
      0.59482     -0.08467      1.69097         0.006311      0.009346     -0.015830
      2.58759      2.12466      1.69042         0.006695     -0.006145     -0.018542
      2.61679     -0.08435      3.13728         0.000890      0.009867      0.015062
     -1.12040      1.66717      4.19821        -0.012325      0.023303     -0.010146
      2.83367      0.37478      0.62958        -0.011490     -0.025665      0.015894
      0.84120      1.66676      0.63209        -0.011048      0.023035      0.010791
      0.87206      0.37517      4.19733        -0.012325     -0.025738     -0.012049
 -----------------------------------------------------------------------------------
    total drift:                               -0.000691     -0.000201     -0.000184


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09324692 eV

  energy  without entropy=      -97.09324692  energy(sigma->0) =      -97.09324692
  enthalpy is  TOTEN    =       -97.09319805 eV   P V=        0.00004886

 d Force = 0.2015086E-04[-0.786E-04, 0.119E-03]  d Energy = 0.1124656E-03-0.923E-04
 d Force = 0.6908127E+00[ 0.690E+00, 0.691E+00]  d Ewald  = 0.1360493E+01-0.670E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1026


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0110
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0172: real time    0.0172
    ORTHCH:  cpu time    0.0146: real time    0.0146
    CHARGE:  cpu time    0.0694: real time    0.0695
 writing wavefunctions
     LOOP+:  cpu time 1235.3844: real time 1240.5163


--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.0974
    SETDIJ:  cpu time    0.0054: real time    0.0054
    TRIAL :  cpu time   98.2237: real time   98.6524
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0716: real time    0.0717
    --------------------------------------------
      LOOP:  cpu time   98.4014: real time   98.8308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2100949E-03  (-0.7971234E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4444052 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.99642733
  Ewald energy   TEWEN  =     -1088.55846425
  -Hartree energ DENC   =      -721.68613809
  -exchange      EXHF   =        92.48682296
  -V(xc)+E(xc)   XCENC  =       120.80845459
  PAW double counting   =      3696.07288428    -3705.77641436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.52078794
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12935585 eV

  energy without entropy =      -95.12935585  energy(sigma->0) =      -95.12935585
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.4840: real time   98.7588
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.6551: real time   98.9303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5136617E-04  (-0.2316999E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443977 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.99642733
  Ewald energy   TEWEN  =     -1088.55846425
  -Hartree energ DENC   =      -721.55638077
  -exchange      EXHF   =        92.48408519
  -V(xc)+E(xc)   XCENC  =       120.80488553
  PAW double counting   =      3696.10953351    -3705.81243462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.64491875
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12940721 eV

  energy without entropy =      -95.12940721  energy(sigma->0) =      -95.12940721
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0962
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.1490: real time   98.7655
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.3201: real time   98.9371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1288562E-04  (-0.7583969E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4444531 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.99642733
  Ewald energy   TEWEN  =     -1088.55846425
  -Hartree energ DENC   =      -721.50685398
  -exchange      EXHF   =        92.48331185
  -V(xc)+E(xc)   XCENC  =       120.80388603
  PAW double counting   =      3696.02142891    -3705.72423217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.69278344
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12942010 eV

  energy without entropy =      -95.12942010  energy(sigma->0) =      -95.12942010
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0967
    SETDIJ:  cpu time    0.0041: real time    0.0042
    TRIAL :  cpu time   98.5126: real time   98.7663
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.6839: real time   98.9380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4607532E-05  (-0.2395388E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4444827 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.99642733
  Ewald energy   TEWEN  =     -1088.55846425
  -Hartree energ DENC   =      -721.52355624
  -exchange      EXHF   =        92.48388609
  -V(xc)+E(xc)   XCENC  =       120.80467405
  PAW double counting   =      3695.92759734    -3705.63062144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.67722721
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12942471 eV

  energy without entropy =      -95.12942471  energy(sigma->0) =      -95.12942471
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.0970
    SETDIJ:  cpu time    0.0040: real time    0.0041
    TRIAL :  cpu time   98.0979: real time   98.5386
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0693: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   98.2687: real time   98.7098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1217321E-05  (-0.6946202E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4444752 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.99642733
  Ewald energy   TEWEN  =     -1088.55846425
  -Hartree energ DENC   =      -721.54342424
  -exchange      EXHF   =        92.48429387
  -V(xc)+E(xc)   XCENC  =       120.80526687
  PAW double counting   =      3695.90711996    -3705.61027723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.65822786
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12942592 eV

  energy without entropy =      -95.12942592  energy(sigma->0) =      -95.12942592
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.0963
    SETDIJ:  cpu time    0.0056: real time    0.0056
    TRIAL :  cpu time   98.2282: real time   98.6527
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   98.1297: real time   98.4078
    CHARGE:  cpu time    0.0697: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time  196.5301: real time  197.2332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4121216E-06  (-0.5077273E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4444594 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.99642733
  Ewald energy   TEWEN  =     -1088.55846425
  -Hartree energ DENC   =      -721.54565067
  -exchange      EXHF   =        92.48395353
  -V(xc)+E(xc)   XCENC  =       120.80518901
  PAW double counting   =      3695.93907273    -3705.64220446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.65584820
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12942634 eV

  energy without entropy =      -95.12942634  energy(sigma->0) =      -95.12942634
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9960


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.9040       2 -48.9048       3 -48.9043       4 -48.9043       5 -30.2459
       6 -30.2470       7 -30.2466       8 -30.2472       9 -60.7449      10 -60.7442
      11 -60.7448      12 -60.7441
 
 
 
 E-fermi :   3.4586     XC(G=0):  -8.4517     alpha+bet :-10.9714


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8474      2.00000
      2     -16.0850      2.00000
      3     -15.3588      2.00000
      4     -15.1642      2.00000
      5     -11.7053      2.00000
      6      -9.9629      2.00000
      7      -9.2115      2.00000
      8      -7.5469      2.00000
      9      -7.1802      2.00000
     10      -6.2177      2.00000
     11      -5.5276      2.00000
     12      -4.8437      2.00000
     13      -4.2775      2.00000
     14      -3.5137      2.00000
     15      -2.1693      2.00000
     16      -1.3678      2.00000
     17       1.3237      2.00000
     18       2.1771      2.00000
     19       2.9981      2.00000
     20       3.1205      2.00000
     21      10.3875      0.00000
     22      11.0680      0.00000
     23      11.2572      0.00000
     24      12.3700      0.00000
     25      12.9281      0.00000
     26      12.9369      0.00000
     27      14.2560      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3821      2.00000
      2     -16.9103      2.00000
      3     -15.7919      2.00000
      4     -15.1811      2.00000
      5     -11.1514      2.00000
      6     -10.5511      2.00000
      7      -9.5187      2.00000
      8      -7.0788      2.00000
      9      -6.5699      2.00000
     10      -5.0221      2.00000
     11      -4.8501      2.00000
     12      -4.3592      2.00000
     13      -4.1249      2.00000
     14      -3.6630      2.00000
     15      -2.9154      2.00000
     16      -2.0866      2.00000
     17       1.6184      2.00000
     18       1.6315      2.00000
     19       2.2780      2.00000
     20       2.6817      2.00000
     21      10.6076      0.00000
     22      11.9011      0.00000
     23      12.2250      0.00000
     24      12.3410      0.00000
     25      13.1896      0.00000
     26      13.2316      0.00000
     27      13.7241      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.0196      2.00000
      2     -19.0189      2.00000
      3     -15.1979      2.00000
      4     -15.1961      2.00000
      5     -11.7865      2.00000
      6     -11.7838      2.00000
      7      -6.7172      2.00000
      8      -6.7146      2.00000
      9      -5.9377      2.00000
     10      -5.9364      2.00000
     11      -4.7728      2.00000
     12      -4.7724      2.00000
     13      -3.0964      2.00000
     14      -3.0945      2.00000
     15      -2.8661      2.00000
     16      -2.8654      2.00000
     17       1.1138      2.00000
     18       1.1189      2.00000
     19       2.0856      2.00000
     20       2.0871      2.00000
     21      11.4285      0.00000
     22      11.4298      0.00000
     23      11.8301      0.00000
     24      11.8317      0.00000
     25      13.5655      0.00000
     26      13.5658      0.00000
     27      13.9856      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4728      2.00000
      2     -17.7209      2.00000
      3     -14.8837      2.00000
      4     -14.1684      2.00000
      5     -11.5981      2.00000
      6     -11.1751      2.00000
      7      -7.8461      2.00000
      8      -7.6538      2.00000
      9      -7.5476      2.00000
     10      -6.4835      2.00000
     11      -5.4919      2.00000
     12      -3.9812      2.00000
     13      -3.8369      2.00000
     14      -3.0041      2.00000
     15      -2.9170      2.00000
     16      -1.3565      2.00000
     17       1.0095      2.00000
     18       2.0400      2.00000
     19       2.5272      2.00000
     20       2.7587      2.00000
     21       9.7857      0.00000
     22      11.1663      0.00000
     23      12.0028      0.00000
     24      12.3320      0.00000
     25      12.6359      0.00000
     26      13.2368      0.00000
     27      13.6290      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9992      2.00000
      2     -17.3392      2.00000
      3     -16.6022      2.00000
      4     -14.7642      2.00000
      5     -11.5635      2.00000
      6      -9.6951      2.00000
      7      -9.0524      2.00000
      8      -6.9556      2.00000
      9      -6.4407      2.00000
     10      -5.7186      2.00000
     11      -5.4811      2.00000
     12      -3.8975      2.00000
     13      -3.7374      2.00000
     14      -3.0947      2.00000
     15      -2.8201      2.00000
     16      -1.8670      2.00000
     17       0.9571      2.00000
     18       1.5618      2.00000
     19       1.6836      2.00000
     20       2.5114      2.00000
     21      10.2424      0.00000
     22      11.3818      0.00000
     23      12.0368      0.00000
     24      12.6634      0.00000
     25      12.8764      0.00000
     26      13.4319      0.00000
     27      13.8799      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6864      2.00000
      2     -18.6491      2.00000
      3     -16.2158      2.00000
      4     -16.1744      2.00000
      5     -10.8356      2.00000
      6     -10.6969      2.00000
      7      -7.6174      2.00000
      8      -7.4605      2.00000
      9      -5.4313      2.00000
     10      -5.1369      2.00000
     11      -4.5796      2.00000
     12      -4.3906      2.00000
     13      -3.1281      2.00000
     14      -3.0878      2.00000
     15      -2.9948      2.00000
     16      -2.8486      2.00000
     17       0.8144      2.00000
     18       1.1927      2.00000
     19       1.2603      2.00000
     20       1.9123      2.00000
     21      11.1261      0.00000
     22      11.2133      0.00000
     23      11.8884      0.00000
     24      12.2298      0.00000
     25      13.1832      0.00000
     26      13.6363      0.00000
     27      14.2124      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0274      2.00000
      2     -17.3039      2.00000
      3     -16.5794      2.00000
      4     -14.7631      2.00000
      5     -11.4847      2.00000
      6      -9.7584      2.00000
      7      -9.1048      2.00000
      8      -7.0947      2.00000
      9      -6.2813      2.00000
     10      -5.7837      2.00000
     11      -5.4170      2.00000
     12      -3.9846      2.00000
     13      -3.7708      2.00000
     14      -3.2719      2.00000
     15      -2.8114      2.00000
     16      -1.9138      2.00000
     17       1.3501      2.00000
     18       1.6654      2.00000
     19       2.0096      2.00000
     20       2.1022      2.00000
     21       9.9806      0.00000
     22      11.7778      0.00000
     23      11.9393      0.00000
     24      12.9226      0.00000
     25      12.9674      0.00000
     26      13.5786      0.00000
     27      13.8890      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.4095      2.00000
      2     -19.3619      2.00000
      3     -14.2164      2.00000
      4     -14.1933      2.00000
      5     -11.5544      2.00000
      6     -11.5306      2.00000
      7      -8.3037      2.00000
      8      -8.1231      2.00000
      9      -6.1597      2.00000
     10      -5.9476      2.00000
     11      -4.9406      2.00000
     12      -4.8788      2.00000
     13      -3.7824      2.00000
     14      -3.1460      2.00000
     15      -1.9621      2.00000
     16      -1.7356      2.00000
     17       1.0563      2.00000
     18       1.3647      2.00000
     19       2.0460      2.00000
     20       2.3984      2.00000
     21      10.3054      0.00000
     22      11.3902      0.00000
     23      12.1149      0.00000
     24      12.2549      0.00000
     25      12.7432      0.00000
     26      13.0569      0.00000
     27      14.3202      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9712      2.00000
      2     -18.9179      2.00000
      3     -15.7266      2.00000
      4     -15.6908      2.00000
      5     -10.6762      2.00000
      6     -10.4920      2.00000
      7      -7.4059      2.00000
      8      -7.2877      2.00000
      9      -6.7109      2.00000
     10      -6.6249      2.00000
     11      -4.5865      2.00000
     12      -4.3648      2.00000
     13      -3.5718      2.00000
     14      -3.0024      2.00000
     15      -2.0430      2.00000
     16      -1.9875      2.00000
     17       0.8011      2.00000
     18       1.0247      2.00000
     19       1.4302      2.00000
     20       2.0790      2.00000
     21      10.6498      0.00000
     22      11.2104      0.00000
     23      11.6617      0.00000
     24      12.5185      0.00000
     25      13.0991      0.00000
     26      13.5214      0.00000
     27      14.0998      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6852      2.00000
      2     -17.6843      2.00000
      3     -17.6316      2.00000
      4     -17.6310      2.00000
      5      -9.2571      2.00000
      6      -9.2489      2.00000
      7      -8.9756      2.00000
      8      -8.9683      2.00000
      9      -4.3403      2.00000
     10      -4.3352      2.00000
     11      -4.1897      2.00000
     12      -4.1864      2.00000
     13      -3.2232      2.00000
     14      -3.2103      2.00000
     15      -3.1576      2.00000
     16      -3.1447      2.00000
     17       0.4864      2.00000
     18       0.4942      2.00000
     19       1.3005      2.00000
     20       1.3059      2.00000
     21      11.6517      0.00000
     22      11.6614      0.00000
     23      12.1413      0.00000
     24      12.1468      0.00000
     25      13.1869      0.00000
     26      13.2131      0.00000
     27      13.6309      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.8182      2.00000
      2     -16.1592      2.00000
      3     -15.3774      2.00000
      4     -15.1829      2.00000
      5     -11.7052      2.00000
      6      -9.9073      2.00000
      7      -9.3715      2.00000
      8      -7.7120      2.00000
      9      -6.7430      2.00000
     10      -6.1824      2.00000
     11      -5.3076      2.00000
     12      -5.0828      2.00000
     13      -3.8878      2.00000
     14      -3.4831      2.00000
     15      -2.2387      2.00000
     16      -1.4170      2.00000
     17       1.0277      2.00000
     18       2.1279      2.00000
     19       2.5952      2.00000
     20       3.3901      2.00000
     21      10.4107      0.00000
     22      10.7575      0.00000
     23      11.1236      0.00000
     24      11.3907      0.00000
     25      12.4563      0.00000
     26      12.8888      0.00000
     27      15.0397      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3414      2.00000
      2     -16.9419      2.00000
      3     -15.8859      2.00000
      4     -15.1954      2.00000
      5     -11.0653      2.00000
      6     -10.6128      2.00000
      7      -9.4913      2.00000
      8      -7.3919      2.00000
      9      -6.1514      2.00000
     10      -4.8960      2.00000
     11      -4.7578      2.00000
     12      -4.2707      2.00000
     13      -3.9394      2.00000
     14      -3.8198      2.00000
     15      -2.9800      2.00000
     16      -1.8243      2.00000
     17       1.0532      2.00000
     18       1.6239      2.00000
     19       1.7783      2.00000
     20       3.0578      2.00000
     21      10.4131      0.00000
     22      11.1094      0.00000
     23      12.0695      0.00000
     24      12.4297      0.00000
     25      12.8751      0.00000
     26      12.9308      0.00000
     27      14.1961      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0448      2.00000
      2     -18.9919      2.00000
      3     -15.2307      2.00000
      4     -15.1667      2.00000
      5     -11.8253      2.00000
      6     -11.7468      2.00000
      7      -6.7177      2.00000
      8      -6.6756      2.00000
      9      -6.2077      2.00000
     10      -5.6142      2.00000
     11      -5.0178      2.00000
     12      -4.6078      2.00000
     13      -3.0986      2.00000
     14      -3.0891      2.00000
     15      -2.9175      2.00000
     16      -2.8156      2.00000
     17       0.8334      2.00000
     18       1.5593      2.00000
     19       1.5919      2.00000
     20       2.4746      2.00000
     21      10.8468      0.00000
     22      11.7590      0.00000
     23      11.7676      0.00000
     24      11.9839      0.00000
     25      13.4744      0.00000
     26      13.6021      0.00000
     27      13.8350      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3817      2.00000
      2     -16.9092      2.00000
      3     -15.7930      2.00000
      4     -15.1817      2.00000
      5     -11.1549      2.00000
      6     -10.5537      2.00000
      7      -9.5183      2.00000
      8      -7.0856      2.00000
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     10      -5.0098      2.00000
     11      -4.8570      2.00000
     12      -4.3520      2.00000
     13      -4.1300      2.00000
     14      -3.6639      2.00000
     15      -2.9133      2.00000
     16      -2.0845      2.00000
     17       1.6138      2.00000
     18       1.6347      2.00000
     19       2.2942      2.00000
     20       2.6669      2.00000
     21      10.6074      0.00000
     22      11.8838      0.00000
     23      12.2043      0.00000
     24      12.3433      0.00000
     25      13.1876      0.00000
     26      13.2216      0.00000
     27      13.7028      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4308      2.00000
      2     -17.7746      2.00000
      3     -14.9083      2.00000
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     10      -6.6641      2.00000
     11      -4.9325      2.00000
     12      -4.0341      2.00000
     13      -3.8092      2.00000
     14      -3.1183      2.00000
     15      -2.9055      2.00000
     16      -1.3034      2.00000
     17       0.6975      2.00000
     18       1.9316      2.00000
     19       2.1284      2.00000
     20       3.0974      2.00000
     21      10.1824      0.00000
     22      10.8630      0.00000
     23      11.3887      0.00000
     24      11.8074      0.00000
     25      12.3546      0.00000
     26      13.1612      0.00000
     27      14.3283      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9696      2.00000
      2     -17.3758      2.00000
      3     -16.6230      2.00000
      4     -14.7685      2.00000
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     10      -5.6821      2.00000
     11      -5.5692      2.00000
     12      -3.7633      2.00000
     13      -3.7372      2.00000
     14      -2.9142      2.00000
     15      -2.8551      2.00000
     16      -1.8101      2.00000
     17       0.5997      2.00000
     18       1.2530      2.00000
     19       1.7534      2.00000
     20       2.7690      2.00000
     21      10.4078      0.00000
     22      11.4183      0.00000
     23      11.6108      0.00000
     24      12.1475      0.00000
     25      13.0351      0.00000
     26      13.1823      0.00000
     27      13.9528      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6856      2.00000
      2     -18.6482      2.00000
      3     -16.2169      2.00000
      4     -16.1755      2.00000
      5     -10.8398      2.00000
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     10      -5.1502      2.00000
     11      -4.5724      2.00000
     12      -4.3883      2.00000
     13      -3.1270      2.00000
     14      -3.0859      2.00000
     15      -2.9889      2.00000
     16      -2.8408      2.00000
     17       0.8230      2.00000
     18       1.1888      2.00000
     19       1.2602      2.00000
     20       1.8990      2.00000
     21      11.1176      0.00000
     22      11.2171      0.00000
     23      11.8926      0.00000
     24      12.2362      0.00000
     25      13.1671      0.00000
     26      13.6402      0.00000
     27      14.2141      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9985      2.00000
      2     -17.3400      2.00000
      3     -16.6007      2.00000
      4     -14.7658      2.00000
      5     -11.5679      2.00000
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      8      -6.9497      2.00000
      9      -6.4433      2.00000
     10      -5.7057      2.00000
     11      -5.4829      2.00000
     12      -3.8944      2.00000
     13      -3.7466      2.00000
     14      -3.0899      2.00000
     15      -2.8193      2.00000
     16      -1.8619      2.00000
     17       0.9503      2.00000
     18       1.5645      2.00000
     19       1.7018      2.00000
     20       2.4919      2.00000
     21      10.2480      0.00000
     22      11.3726      0.00000
     23      12.0296      0.00000
     24      12.6534      0.00000
     25      12.8602      0.00000
     26      13.4565      0.00000
     27      13.8792      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.4165      2.00000
      2     -19.3546      2.00000
      3     -14.2117      2.00000
      4     -14.1988      2.00000
      5     -11.6223      2.00000
      6     -11.4624      2.00000
      7      -8.3165      2.00000
      8      -8.0907      2.00000
      9      -6.1359      2.00000
     10      -6.0064      2.00000
     11      -4.9960      2.00000
     12      -4.7877      2.00000
     13      -3.8267      2.00000
     14      -3.1513      2.00000
     15      -2.0091      2.00000
     16      -1.6711      2.00000
     17       1.2500      2.00000
     18       1.2952      2.00000
     19       1.8029      2.00000
     20       2.5581      2.00000
     21      10.2356      0.00000
     22      11.5816      0.00000
     23      11.8281      0.00000
     24      12.3541      0.00000
     25      12.4910      0.00000
     26      13.3358      0.00000
     27      14.0472      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9715      2.00000
      2     -18.9176      2.00000
      3     -15.7264      2.00000
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      5     -10.6791      2.00000
      6     -10.4890      2.00000
      7      -7.4007      2.00000
      8      -7.2932      2.00000
      9      -6.7100      2.00000
     10      -6.6260      2.00000
     11      -4.5893      2.00000
     12      -4.3589      2.00000
     13      -3.5779      2.00000
     14      -2.9995      2.00000
     15      -2.0400      2.00000
     16      -1.9903      2.00000
     17       0.7971      2.00000
     18       1.0313      2.00000
     19       1.4373      2.00000
     20       2.0695      2.00000
     21      10.6485      0.00000
     22      11.2158      0.00000
     23      11.6548      0.00000
     24      12.5210      0.00000
     25      13.0928      0.00000
     26      13.5251      0.00000
     27      14.1180      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6793      2.00000
      2     -17.6788      2.00000
      3     -17.6374      2.00000
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      7      -9.0889      2.00000
      8      -9.0882      2.00000
      9      -4.3354      2.00000
     10      -4.3349      2.00000
     11      -4.1866      2.00000
     12      -4.1862      2.00000
     13      -3.1943      2.00000
     14      -3.1929      2.00000
     15      -3.1715      2.00000
     16      -3.1702      2.00000
     17       0.7484      2.00000
     18       0.7497      2.00000
     19       1.0136      2.00000
     20       1.0145      2.00000
     21      11.7579      0.00000
     22      11.7593      0.00000
     23      12.1436      0.00000
     24      12.1449      0.00000
     25      13.3682      0.00000
     26      13.3694      0.00000
     27      13.5088      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9714      2.00000
      2     -18.9178      2.00000
      3     -15.7262      2.00000
      4     -15.6912      2.00000
      5     -10.6791      2.00000
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      7      -7.4010      2.00000
      8      -7.2929      2.00000
      9      -6.7099      2.00000
     10      -6.6263      2.00000
     11      -4.5899      2.00000
     12      -4.3583      2.00000
     13      -3.5780      2.00000
     14      -3.0001      2.00000
     15      -2.0405      2.00000
     16      -1.9894      2.00000
     17       0.7968      2.00000
     18       1.0315      2.00000
     19       1.4384      2.00000
     20       2.0683      2.00000
     21      10.6494      0.00000
     22      11.2155      0.00000
     23      11.6544      0.00000
     24      12.5220      0.00000
     25      13.0941      0.00000
     26      13.5238      0.00000
     27      14.1040      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4728      2.00000
      2     -17.7209      2.00000
      3     -14.8838      2.00000
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      5     -11.5981      2.00000
      6     -11.1751      2.00000
      7      -7.8470      2.00000
      8      -7.6537      2.00000
      9      -7.5472      2.00000
     10      -6.4834      2.00000
     11      -5.4915      2.00000
     12      -3.9811      2.00000
     13      -3.8368      2.00000
     14      -3.0046      2.00000
     15      -2.9165      2.00000
     16      -1.3563      2.00000
     17       1.0097      2.00000
     18       2.0398      2.00000
     19       2.5271      2.00000
     20       2.7586      2.00000
     21       9.7856      0.00000
     22      11.1664      0.00000
     23      12.0036      0.00000
     24      12.3318      0.00000
     25      12.6361      0.00000
     26      13.2340      0.00000
     27      13.6288      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9992      2.00000
      2     -17.3391      2.00000
      3     -16.6022      2.00000
      4     -14.7643      2.00000
      5     -11.5640      2.00000
      6      -9.6953      2.00000
      7      -9.0515      2.00000
      8      -6.9554      2.00000
      9      -6.4406      2.00000
     10      -5.7185      2.00000
     11      -5.4818      2.00000
     12      -3.8985      2.00000
     13      -3.7378      2.00000
     14      -3.0938      2.00000
     15      -2.8205      2.00000
     16      -1.8660      2.00000
     17       0.9586      2.00000
     18       1.5605      2.00000
     19       1.6843      2.00000
     20       2.5104      2.00000
     21      10.2428      0.00000
     22      11.3822      0.00000
     23      12.0367      0.00000
     24      12.6635      0.00000
     25      12.8753      0.00000
     26      13.4309      0.00000
     27      13.8777      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6864      2.00000
      2     -18.6491      2.00000
      3     -16.2158      2.00000
      4     -16.1744      2.00000
      5     -10.8364      2.00000
      6     -10.6960      2.00000
      7      -7.6164      2.00000
      8      -7.4615      2.00000
      9      -5.4315      2.00000
     10      -5.1368      2.00000
     11      -4.5800      2.00000
     12      -4.3901      2.00000
     13      -3.1277      2.00000
     14      -3.0869      2.00000
     15      -2.9948      2.00000
     16      -2.8497      2.00000
     17       0.8152      2.00000
     18       1.1927      2.00000
     19       1.2609      2.00000
     20       1.9109      2.00000
     21      11.1256      0.00000
     22      11.2132      0.00000
     23      11.8884      0.00000
     24      12.2304      0.00000
     25      13.1845      0.00000
     26      13.6362      0.00000
     27      14.2116      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0273      2.00000
      2     -17.3039      2.00000
      3     -16.5795      2.00000
      4     -14.7630      2.00000
      5     -11.4843      2.00000
      6      -9.7583      2.00000
      7      -9.1057      2.00000
      8      -7.0949      2.00000
      9      -6.2820      2.00000
     10      -5.7841      2.00000
     11      -5.4153      2.00000
     12      -3.9825      2.00000
     13      -3.7707      2.00000
     14      -3.2728      2.00000
     15      -2.8120      2.00000
     16      -1.9145      2.00000
     17       1.3493      2.00000
     18       1.6662      2.00000
     19       2.0102      2.00000
     20       2.1014      2.00000
     21       9.9802      0.00000
     22      11.7769      0.00000
     23      11.9389      0.00000
     24      12.9242      0.00000
     25      12.9698      0.00000
     26      13.5786      0.00000
     27      13.8896      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7882      2.00000
      2     -16.2338      2.00000
      3     -15.3957      2.00000
      4     -15.2013      2.00000
      5     -11.7055      2.00000
      6      -9.8514      2.00000
      7      -9.5075      2.00000
      8      -7.7732      2.00000
      9      -6.4065      2.00000
     10      -6.1458      2.00000
     11      -5.2531      2.00000
     12      -5.0548      2.00000
     13      -3.6057      2.00000
     14      -3.4474      2.00000
     15      -2.3517      2.00000
     16      -1.4707      2.00000
     17       0.7784      2.00000
     18       2.1747      2.00000
     19       2.3994      2.00000
     20       3.3332      2.00000
     21      10.2624      0.00000
     22      10.4872      0.00000
     23      10.8220      0.00000
     24      11.3276      0.00000
     25      11.9137      0.00000
     26      12.8121      0.00000
     27      15.4046      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3409      2.00000
      2     -16.9408      2.00000
      3     -15.8870      2.00000
      4     -15.1960      2.00000
      5     -11.0688      2.00000
      6     -10.6153      2.00000
      7      -9.4909      2.00000
      8      -7.3938      2.00000
      9      -6.1462      2.00000
     10      -4.8900      2.00000
     11      -4.7554      2.00000
     12      -4.2618      2.00000
     13      -3.9484      2.00000
     14      -3.8224      2.00000
     15      -2.9773      2.00000
     16      -1.8224      2.00000
     17       1.0484      2.00000
     18       1.6390      2.00000
     19       1.7812      2.00000
     20       3.0436      2.00000
     21      10.4063      0.00000
     22      11.1045      0.00000
     23      12.0627      0.00000
     24      12.4204      0.00000
     25      12.8683      0.00000
     26      12.9305      0.00000
     27      14.1757      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.0184      2.00000
      2     -19.0177      2.00000
      3     -15.1999      2.00000
      4     -15.1980      2.00000
      5     -11.7906      2.00000
      6     -11.7880      2.00000
      7      -6.7048      2.00000
      8      -6.7015      2.00000
      9      -5.9536      2.00000
     10      -5.9517      2.00000
     11      -4.7650      2.00000
     12      -4.7643      2.00000
     13      -3.0856      2.00000
     14      -3.0841      2.00000
     15      -2.8682      2.00000
     16      -2.8672      2.00000
     17       1.1284      2.00000
     18       1.1341      2.00000
     19       2.0681      2.00000
     20       2.0695      2.00000
     21      11.4075      0.00000
     22      11.4103      0.00000
     23      11.8268      0.00000
     24      11.8288      0.00000
     25      13.5559      0.00000
     26      13.5569      0.00000
     27      13.9753      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4308      2.00000
      2     -17.7745      2.00000
      3     -14.9083      2.00000
      4     -14.2304      2.00000
      5     -11.5732      2.00000
      6     -11.2485      2.00000
      7      -7.8367      2.00000
      8      -7.5547      2.00000
      9      -7.4062      2.00000
     10      -6.6640      2.00000
     11      -4.9322      2.00000
     12      -4.0338      2.00000
     13      -3.8094      2.00000
     14      -3.1184      2.00000
     15      -2.9053      2.00000
     16      -1.3032      2.00000
     17       0.6977      2.00000
     18       1.9312      2.00000
     19       2.1286      2.00000
     20       3.0972      2.00000
     21      10.1822      0.00000
     22      10.8623      0.00000
     23      11.3887      0.00000
     24      11.8090      0.00000
     25      12.3542      0.00000
     26      13.1609      0.00000
     27      14.3262      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9985      2.00000
      2     -17.3400      2.00000
      3     -16.6007      2.00000
      4     -14.7657      2.00000
      5     -11.5675      2.00000
      6      -9.6931      2.00000
      7      -9.0596      2.00000
      8      -6.9499      2.00000
      9      -6.4438      2.00000
     10      -5.7063      2.00000
     11      -5.4812      2.00000
     12      -3.8928      2.00000
     13      -3.7465      2.00000
     14      -3.0893      2.00000
     15      -2.8204      2.00000
     16      -1.8629      2.00000
     17       0.9498      2.00000
     18       1.5651      2.00000
     19       1.7010      2.00000
     20       2.4924      2.00000
     21      10.2475      0.00000
     22      11.3719      0.00000
     23      12.0302      0.00000
     24      12.6550      0.00000
     25      12.8608      0.00000
     26      13.4554      0.00000
     27      13.8795      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6855      2.00000
      2     -18.6483      2.00000
      3     -16.2169      2.00000
      4     -16.1754      2.00000
      5     -10.8406      2.00000
      6     -10.7005      2.00000
      7      -7.6087      2.00000
      8      -7.4528      2.00000
      9      -5.4395      2.00000
     10      -5.1501      2.00000
     11      -4.5727      2.00000
     12      -4.3879      2.00000
     13      -3.1263      2.00000
     14      -3.0851      2.00000
     15      -2.9893      2.00000
     16      -2.8419      2.00000
     17       0.8235      2.00000
     18       1.1906      2.00000
     19       1.2589      2.00000
     20       1.8980      2.00000
     21      11.1172      0.00000
     22      11.2166      0.00000
     23      11.8931      0.00000
     24      12.2369      0.00000
     25      13.1676      0.00000
     26      13.6403      0.00000
     27      14.2152      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9696      2.00000
      2     -17.3757      2.00000
      3     -16.6230      2.00000
      4     -14.7685      2.00000
      5     -11.6431      2.00000
      6      -9.6323      2.00000
      7      -9.0002      2.00000
      8      -6.6851      2.00000
      9      -6.6695      2.00000
     10      -5.6818      2.00000
     11      -5.5703      2.00000
     12      -3.7642      2.00000
     13      -3.7373      2.00000
     14      -2.9142      2.00000
     15      -2.8553      2.00000
     16      -1.8088      2.00000
     17       0.6009      2.00000
     18       1.2527      2.00000
     19       1.7533      2.00000
     20       2.7681      2.00000
     21      10.4091      0.00000
     22      11.4169      0.00000
     23      11.6106      0.00000
     24      12.1477      0.00000
     25      13.0335      0.00000
     26      13.1820      0.00000
     27      13.9546      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.4096      2.00000
      2     -19.3617      2.00000
      3     -14.2170      2.00000
      4     -14.1928      2.00000
      5     -11.5534      2.00000
      6     -11.5317      2.00000
      7      -8.3048      2.00000
      8      -8.1223      2.00000
      9      -6.1597      2.00000
     10      -5.9473      2.00000
     11      -4.9405      2.00000
     12      -4.8786      2.00000
     13      -3.7816      2.00000
     14      -3.1470      2.00000
     15      -1.9604      2.00000
     16      -1.7368      2.00000
     17       1.0578      2.00000
     18       1.3636      2.00000
     19       2.0447      2.00000
     20       2.3991      2.00000
     21      10.3051      0.00000
     22      11.3892      0.00000
     23      12.1137      0.00000
     24      12.2567      0.00000
     25      12.7440      0.00000
     26      13.0554      0.00000
     27      14.3199      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9713      2.00000
      2     -18.9178      2.00000
      3     -15.7265      2.00000
      4     -15.6909      2.00000
      5     -10.6764      2.00000
      6     -10.4920      2.00000
      7      -7.4062      2.00000
      8      -7.2877      2.00000
      9      -6.7106      2.00000
     10      -6.6249      2.00000
     11      -4.5872      2.00000
     12      -4.3638      2.00000
     13      -3.5711      2.00000
     14      -3.0036      2.00000
     15      -2.0425      2.00000
     16      -1.9877      2.00000
     17       0.8029      2.00000
     18       1.0236      2.00000
     19       1.4305      2.00000
     20       2.0780      2.00000
     21      10.6503      0.00000
     22      11.2100      0.00000
     23      11.6613      0.00000
     24      12.5196      0.00000
     25      13.1007      0.00000
     26      13.5189      0.00000
     27      14.0997      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6851      2.00000
      2     -17.6843      2.00000
      3     -17.6316      2.00000
      4     -17.6310      2.00000
      5      -9.2566      2.00000
      6      -9.2497      2.00000
      7      -8.9750      2.00000
      8      -8.9687      2.00000
      9      -4.3394      2.00000
     10      -4.3342      2.00000
     11      -4.1909      2.00000
     12      -4.1877      2.00000
     13      -3.2230      2.00000
     14      -3.2097      2.00000
     15      -3.1582      2.00000
     16      -3.1442      2.00000
     17       0.4884      2.00000
     18       0.4954      2.00000
     19       1.2989      2.00000
     20       1.3040      2.00000
     21      11.6513      0.00000
     22      11.6617      0.00000
     23      12.1421      0.00000
     24      12.1460      0.00000
     25      13.1867      0.00000
     26      13.2124      0.00000
     27      13.6436      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.603  12.757  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.757  16.945  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.948  -0.001   0.001   7.752   0.003  -0.002
  0.006   0.007  -0.001  -3.945  -0.000   0.003   7.746   0.001
 -0.002  -0.003   0.001  -0.000  -3.949  -0.002   0.001   7.753
  0.008   0.010   7.752   0.003  -0.002 -17.324  -0.007   0.003
 -0.017  -0.022   0.003   7.746   0.001  -0.007 -17.310  -0.004
  0.006   0.008  -0.002   0.001   7.753   0.003  -0.004 -17.328
 total augmentation occupancy for first ion, spin component:           1
  7.311  -3.231  -0.098   0.086  -0.008  -0.026   0.032  -0.007
 -3.231   1.523   0.099  -0.137   0.036   0.018  -0.025   0.006
 -0.098   0.099   1.527  -0.077   0.010   0.139   0.004  -0.003
  0.086  -0.137  -0.077   1.625  -0.055   0.004   0.130   0.002
 -0.008   0.036   0.010  -0.055   1.492  -0.003   0.002   0.139
 -0.026   0.018   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.025   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0034
    FORHF :  cpu time  149.7933: real time  150.5074
    FORNL :  cpu time    0.0433: real time    0.0434
    STRESS:  cpu time    0.1163: real time    0.1166
    FORCOR:  cpu time    0.0983: real time    0.0986
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96382

 E6    (eV) :    -1.0383
 E8    (eV) :    -0.9255
 % E8        : 47.13
    FORVDW:  cpu time    0.1435: real time    0.1442

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    90.99643    90.99643    90.99643
  Ewald     179.19414     3.89261 -1271.64746    -0.06076     0.07539    -0.98212
  Hartree   586.69928   486.56198  -351.72192    -0.01178     0.03768    -0.61651
  E(xc)    -131.26896  -131.46957  -132.24115    -0.00050     0.00020     0.00002
  Local   -1290.53859 -1024.59717  1048.52610     0.06024    -0.10656     1.55581
  n-local   -71.46405   -74.59642   -82.97357    -0.00034     0.00037    -0.00823
  augment     2.50469     2.91036     4.27833     0.00032    -0.00019     0.00104
  Kinetic   672.97265   685.65541   733.93718     0.01426    -0.00796     0.04335
  Fock      -37.05834   -37.23187   -37.47099     0.00021    -0.00010     0.00015
  vdW        -1.97270    -2.00484    -1.88567    -0.00000    -0.00000    -0.00034
  -------------------------------------------------------------------------------------
  Total       0.06455     0.11692    -0.20271     0.00164    -0.00118    -0.00682
  in kB       1.32100     2.39292    -4.14880     0.03359    -0.02411    -0.13963
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.28
      direct lattice vectors                 reciprocal lattice vectors
     3.984747585  0.000050247 -0.002550222     0.251025644  0.000003977  0.107374839
    -0.000121256  4.286472017  0.000124693     0.000066863  0.233288915  0.109071168
    -1.960919789 -2.142816001  4.584404322     0.000139639 -0.000006343  0.218187611

  length of vectors
     3.984748401  4.286472020  5.427119846     0.273026061  0.257527168  0.218187656


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.666E+01 -.352E+02 0.116E+03   0.845E+01 0.378E+02 -.121E+03   -.171E+01 -.242E+01 0.490E+01
   -.688E+01 0.352E+02 -.116E+03   0.867E+01 -.378E+02 0.121E+03   -.171E+01 0.243E+01 -.489E+01
   -.682E+01 -.353E+02 -.116E+03   0.862E+01 0.378E+02 0.121E+03   -.171E+01 -.242E+01 -.489E+01
   -.667E+01 0.352E+02 0.116E+03   0.845E+01 -.378E+02 -.121E+03   -.171E+01 0.242E+01 0.489E+01
   -.966E+01 -.237E+02 0.607E+02   0.113E+02 0.261E+02 -.663E+02   -.152E+01 -.228E+01 0.540E+01
   -.982E+01 0.237E+02 -.608E+02   0.114E+02 -.261E+02 0.664E+02   -.154E+01 0.229E+01 -.539E+01
   -.982E+01 -.237E+02 -.608E+02   0.114E+02 0.261E+02 0.664E+02   -.154E+01 -.228E+01 -.539E+01
   -.969E+01 0.238E+02 0.608E+02   0.113E+02 -.261E+02 -.664E+02   -.153E+01 0.229E+01 0.539E+01
   0.123E+02 -.394E+02 0.126E+03   -.200E+02 0.504E+02 -.144E+03   0.708E+01 -.101E+02 0.161E+02
   0.122E+02 0.394E+02 -.126E+03   -.198E+02 -.503E+02 0.143E+03   0.706E+01 0.101E+02 -.161E+02
   0.122E+02 -.394E+02 -.126E+03   -.198E+02 0.504E+02 0.144E+03   0.706E+01 -.101E+02 -.161E+02
   0.123E+02 0.394E+02 0.126E+03   -.200E+02 -.504E+02 -.144E+03   0.708E+01 0.101E+02 0.161E+02
 -----------------------------------------------------------------------------------------------
   -.170E+02 -.595E-02 -.748E-02   0.000E+00 -.213E-13 0.284E-13   0.153E+02 0.618E-02 0.720E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34104      1.71521      4.10603         0.008393      0.009346      0.003411
      0.31045      0.32652      0.72241         0.007904     -0.008826     -0.005670
      2.30285      1.71473      0.72142         0.008079      0.008242     -0.005608
     -1.65124      0.32700      4.10808         0.008346     -0.011270      0.000156
      0.62340      2.12509      3.13632         0.004539     -0.005322      0.024030
      0.59481     -0.08460      1.69103         0.006042      0.008998     -0.018041
      2.58759      2.12462      1.69048         0.006396     -0.005861     -0.020853
      2.61676     -0.08428      3.13677         0.000394      0.009659      0.017671
     -1.12041      1.66712      4.19772        -0.013253      0.023994     -0.011297
      2.83368      0.37485      0.62964        -0.012058     -0.026248      0.017136
      0.84121      1.66672      0.63216        -0.011553      0.023655      0.012243
      0.87205      0.37524      4.19682        -0.013229     -0.026367     -0.013178
 -----------------------------------------------------------------------------------
    total drift:                               -0.000848     -0.000007     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09325103 eV

  energy  without entropy=      -97.09325103  energy(sigma->0) =      -97.09325103
  enthalpy is  TOTEN    =       -97.09320217 eV   P V=        0.00004886

 d Force =-0.1400151E-04[-0.148E-04,-0.132E-04]  d Energy = 0.4112558E-05-0.181E-04
 d Force = 0.1159068E+00[ 0.116E+00, 0.116E+00]  d Ewald  = 0.2282325E+00-0.112E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1027


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0104: real time    0.0109
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0148: real time    0.0148
    CHARGE:  cpu time    0.0695: real time    0.0697
 writing wavefunctions
     LOOP+:  cpu time  839.4565: real time  842.8955


--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   98.0689: real time   98.3581
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.2425: real time   98.5325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5619838E-03  (-0.3069511E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4442460 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.01012801
  Ewald energy   TEWEN  =     -1089.01478083
  -Hartree energ DENC   =      -721.44599084
  -exchange      EXHF   =        92.48815574
  -V(xc)+E(xc)   XCENC  =       120.81049922
  PAW double counting   =      3695.99165501    -3705.69525553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.32113434
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12886394 eV

  energy without entropy =      -95.12886394  energy(sigma->0) =      -95.12886394
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0049: real time    0.0050
    TRIAL :  cpu time   97.9625: real time   98.5491
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.1337: real time   98.7209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1976106E-03  (-0.8633792E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4442384 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.01012801
  Ewald energy   TEWEN  =     -1089.01478083
  -Hartree energ DENC   =      -721.19216322
  -exchange      EXHF   =        92.48288352
  -V(xc)+E(xc)   XCENC  =       120.80361318
  PAW double counting   =      3696.00562602    -3705.70805624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.56417162
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12906155 eV

  energy without entropy =      -95.12906155  energy(sigma->0) =      -95.12906155
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.0965
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.3185: real time   98.5758
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4895: real time   98.7473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4712189E-04  (-0.2787631E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443445 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.01012801
  Ewald energy   TEWEN  =     -1089.01478083
  -Hartree energ DENC   =      -721.09440135
  -exchange      EXHF   =        92.48139512
  -V(xc)+E(xc)   XCENC  =       120.80167949
  PAW double counting   =      3695.80627519    -3705.50853711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.65872682
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12910867 eV

  energy without entropy =      -95.12910867  energy(sigma->0) =      -95.12910867
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0050
    TRIAL :  cpu time   98.0808: real time   98.5412
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.2519: real time   98.7128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1682887E-04  (-0.9477736E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443987 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.01012801
  Ewald energy   TEWEN  =     -1089.01478083
  -Hartree energ DENC   =      -721.12648190
  -exchange      EXHF   =        92.48250453
  -V(xc)+E(xc)   XCENC  =       120.80319855
  PAW double counting   =      3695.62629029    -3705.32897534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.62886843
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12912550 eV

  energy without entropy =      -95.12912550  energy(sigma->0) =      -95.12912550
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.0872: real time   98.4866
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0692: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   98.2580: real time   98.6579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4757593E-05  (-0.2651088E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443821 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.01012801
  Ewald energy   TEWEN  =     -1089.01478083
  -Hartree energ DENC   =      -721.16561227
  -exchange      EXHF   =        92.48329221
  -V(xc)+E(xc)   XCENC  =       120.80434547
  PAW double counting   =      3695.59653845    -3705.29947170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.59142922
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12913026 eV

  energy without entropy =      -95.12913026  energy(sigma->0) =      -95.12913026
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.0970
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   98.3752: real time   98.6697
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0699: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   98.5466: real time   98.8415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1445786E-05  (-0.1771668E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443511 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.01012801
  Ewald energy   TEWEN  =     -1089.01478083
  -Hartree energ DENC   =      -721.17047210
  -exchange      EXHF   =        92.48309517
  -V(xc)+E(xc)   XCENC  =       120.80419566
  PAW double counting   =      3695.66400888    -3705.36688629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.58627983
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12913171 eV

  energy without entropy =      -95.12913171  energy(sigma->0) =      -95.12913171
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.2711: real time   98.8392
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4422: real time   99.0108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1090354E-05  (-0.7860168E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443472 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.01012801
  Ewald energy   TEWEN  =     -1089.01478083
  -Hartree energ DENC   =      -721.15835253
  -exchange      EXHF   =        92.48263309
  -V(xc)+E(xc)   XCENC  =       120.80363967
  PAW double counting   =      3695.70192421    -3705.40467379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.59751026
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12913280 eV

  energy without entropy =      -95.12913280  energy(sigma->0) =      -95.12913280
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   98.2482: real time   98.5112
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   97.9991: real time   98.4533
    CHARGE:  cpu time    0.0700: real time    0.0702
    --------------------------------------------
      LOOP:  cpu time  196.4190: real time  197.1366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4727442E-06  (-0.3116287E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4443585 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.01012801
  Ewald energy   TEWEN  =     -1089.01478083
  -Hartree energ DENC   =      -721.15279395
  -exchange      EXHF   =        92.48257739
  -V(xc)+E(xc)   XCENC  =       120.80346413
  PAW double counting   =      3695.68036808    -3705.38309651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.60277759
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12913327 eV

  energy without entropy =      -95.12913327  energy(sigma->0) =      -95.12913327
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8707


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.9030       2 -48.9038       3 -48.9032       4 -48.9032       5 -30.2426
       6 -30.2440       7 -30.2436       8 -30.2439       9 -60.7445      10 -60.7438
      11 -60.7444      12 -60.7437
 
 
 
 E-fermi :   3.4621     XC(G=0):  -8.4526     alpha+bet :-10.9731


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8461      2.00000
      2     -16.0854      2.00000
      3     -15.3569      2.00000
      4     -15.1629      2.00000
      5     -11.7042      2.00000
      6      -9.9630      2.00000
      7      -9.2078      2.00000
      8      -7.5454      2.00000
      9      -7.1796      2.00000
     10      -6.2176      2.00000
     11      -5.5255      2.00000
     12      -4.8413      2.00000
     13      -4.2755      2.00000
     14      -3.5106      2.00000
     15      -2.1682      2.00000
     16      -1.3670      2.00000
     17       1.3251      2.00000
     18       2.1769      2.00000
     19       2.9990      2.00000
     20       3.1220      2.00000
     21      10.3899      0.00000
     22      11.0694      0.00000
     23      11.2581      0.00000
     24      12.3711      0.00000
     25      12.9302      0.00000
     26      12.9380      0.00000
     27      14.2594      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3808      2.00000
      2     -16.9089      2.00000
      3     -15.7923      2.00000
      4     -15.1796      2.00000
      5     -11.1510      2.00000
      6     -10.5483      2.00000
      7      -9.5177      2.00000
      8      -7.0771      2.00000
      9      -6.5684      2.00000
     10      -5.0200      2.00000
     11      -4.8491      2.00000
     12      -4.3572      2.00000
     13      -4.1229      2.00000
     14      -3.6610      2.00000
     15      -2.9142      2.00000
     16      -2.0857      2.00000
     17       1.6200      2.00000
     18       1.6313      2.00000
     19       2.2786      2.00000
     20       2.6832      2.00000
     21      10.6099      0.00000
     22      11.9025      0.00000
     23      12.2262      0.00000
     24      12.3425      0.00000
     25      13.1917      0.00000
     26      13.2328      0.00000
     27      13.7249      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.0183      2.00000
      2     -19.0176      2.00000
      3     -15.1978      2.00000
      4     -15.1960      2.00000
      5     -11.7846      2.00000
      6     -11.7818      2.00000
      7      -6.7158      2.00000
      8      -6.7132      2.00000
      9      -5.9356      2.00000
     10      -5.9343      2.00000
     11      -4.7718      2.00000
     12      -4.7713      2.00000
     13      -3.0939      2.00000
     14      -3.0921      2.00000
     15      -2.8648      2.00000
     16      -2.8641      2.00000
     17       1.1136      2.00000
     18       1.1188      2.00000
     19       2.0871      2.00000
     20       2.0886      2.00000
     21      11.4304      0.00000
     22      11.4317      0.00000
     23      11.8314      0.00000
     24      11.8331      0.00000
     25      13.5676      0.00000
     26      13.5679      0.00000
     27      13.9865      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4716      2.00000
      2     -17.7201      2.00000
      3     -14.8826      2.00000
      4     -14.1679      2.00000
      5     -11.5970      2.00000
      6     -11.1734      2.00000
      7      -7.8449      2.00000
      8      -7.6519      2.00000
      9      -7.5469      2.00000
     10      -6.4821      2.00000
     11      -5.4898      2.00000
     12      -3.9792      2.00000
     13      -3.8348      2.00000
     14      -3.0026      2.00000
     15      -2.9146      2.00000
     16      -1.3551      2.00000
     17       1.0102      2.00000
     18       2.0400      2.00000
     19       2.5282      2.00000
     20       2.7602      2.00000
     21       9.7877      0.00000
     22      11.1672      0.00000
     23      12.0036      0.00000
     24      12.3336      0.00000
     25      12.6373      0.00000
     26      13.2388      0.00000
     27      13.6306      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9979      2.00000
      2     -17.3384      2.00000
      3     -16.6010      2.00000
      4     -14.7637      2.00000
      5     -11.5619      2.00000
      6      -9.6941      2.00000
      7      -9.0509      2.00000
      8      -6.9545      2.00000
      9      -6.4390      2.00000
     10      -5.7171      2.00000
     11      -5.4799      2.00000
     12      -3.8953      2.00000
     13      -3.7347      2.00000
     14      -3.0931      2.00000
     15      -2.8184      2.00000
     16      -1.8653      2.00000
     17       0.9578      2.00000
     18       1.5618      2.00000
     19       1.6839      2.00000
     20       2.5133      2.00000
     21      10.2446      0.00000
     22      11.3828      0.00000
     23      12.0381      0.00000
     24      12.6650      0.00000
     25      12.8782      0.00000
     26      13.4331      0.00000
     27      13.8812      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6852      2.00000
      2     -18.6478      2.00000
      3     -16.2151      2.00000
      4     -16.1737      2.00000
      5     -10.8342      2.00000
      6     -10.6954      2.00000
      7      -7.6163      2.00000
      8      -7.4590      2.00000
      9      -5.4295      2.00000
     10      -5.1347      2.00000
     11      -4.5787      2.00000
     12      -4.3896      2.00000
     13      -3.1260      2.00000
     14      -3.0863      2.00000
     15      -2.9928      2.00000
     16      -2.8458      2.00000
     17       0.8143      2.00000
     18       1.1932      2.00000
     19       1.2609      2.00000
     20       1.9143      2.00000
     21      11.1279      0.00000
     22      11.2152      0.00000
     23      11.8896      0.00000
     24      12.2310      0.00000
     25      13.1852      0.00000
     26      13.6374      0.00000
     27      14.2136      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0261      2.00000
      2     -17.3030      2.00000
      3     -16.5782      2.00000
      4     -14.7626      2.00000
      5     -11.4830      2.00000
      6      -9.7574      2.00000
      7      -9.1033      2.00000
      8      -7.0938      2.00000
      9      -6.2794      2.00000
     10      -5.7819      2.00000
     11      -5.4157      2.00000
     12      -3.9826      2.00000
     13      -3.7680      2.00000
     14      -3.2708      2.00000
     15      -2.8097      2.00000
     16      -1.9124      2.00000
     17       1.3516      2.00000
     18       1.6656      2.00000
     19       2.0105      2.00000
     20       2.1033      2.00000
     21       9.9825      0.00000
     22      11.7794      0.00000
     23      11.9400      0.00000
     24      12.9232      0.00000
     25      12.9689      0.00000
     26      13.5816      0.00000
     27      13.8900      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.4084      2.00000
      2     -19.3607      2.00000
      3     -14.2157      2.00000
      4     -14.1925      2.00000
      5     -11.5530      2.00000
      6     -11.5291      2.00000
      7      -8.3028      2.00000
      8      -8.1219      2.00000
      9      -6.1579      2.00000
     10      -5.9455      2.00000
     11      -4.9398      2.00000
     12      -4.8776      2.00000
     13      -3.7805      2.00000
     14      -3.1427      2.00000
     15      -1.9605      2.00000
     16      -1.7335      2.00000
     17       1.0562      2.00000
     18       1.3649      2.00000
     19       2.0472      2.00000
     20       2.4001      2.00000
     21      10.3076      0.00000
     22      11.3913      0.00000
     23      12.1158      0.00000
     24      12.2561      0.00000
     25      12.7436      0.00000
     26      13.0589      0.00000
     27      14.3219      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9702      2.00000
      2     -18.9167      2.00000
      3     -15.7257      2.00000
      4     -15.6898      2.00000
      5     -10.6750      2.00000
      6     -10.4906      2.00000
      7      -7.4045      2.00000
      8      -7.2861      2.00000
      9      -6.7100      2.00000
     10      -6.6239      2.00000
     11      -4.5852      2.00000
     12      -4.3630      2.00000
     13      -3.5696      2.00000
     14      -2.9992      2.00000
     15      -2.0413      2.00000
     16      -1.9855      2.00000
     17       0.8014      2.00000
     18       1.0253      2.00000
     19       1.4306      2.00000
     20       2.0808      2.00000
     21      10.6520      0.00000
     22      11.2115      0.00000
     23      11.6629      0.00000
     24      12.5194      0.00000
     25      13.1004      0.00000
     26      13.5231      0.00000
     27      14.1011      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6842      2.00000
      2     -17.6832      2.00000
      3     -17.6304      2.00000
      4     -17.6299      2.00000
      5      -9.2561      2.00000
      6      -9.2479      2.00000
      7      -8.9742      2.00000
      8      -8.9668      2.00000
      9      -4.3394      2.00000
     10      -4.3344      2.00000
     11      -4.1886      2.00000
     12      -4.1854      2.00000
     13      -3.2205      2.00000
     14      -3.2077      2.00000
     15      -3.1550      2.00000
     16      -3.1421      2.00000
     17       0.4866      2.00000
     18       0.4943      2.00000
     19       1.3019      2.00000
     20       1.3073      2.00000
     21      11.6538      0.00000
     22      11.6634      0.00000
     23      12.1425      0.00000
     24      12.1479      0.00000
     25      13.1876      0.00000
     26      13.2138      0.00000
     27      13.6318      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.8168      2.00000
      2     -16.1598      2.00000
      3     -15.3755      2.00000
      4     -15.1816      2.00000
      5     -11.7041      2.00000
      6      -9.9074      2.00000
      7      -9.3680      2.00000
      8      -7.7107      2.00000
      9      -6.7419      2.00000
     10      -6.1822      2.00000
     11      -5.3051      2.00000
     12      -5.0809      2.00000
     13      -3.8851      2.00000
     14      -3.4799      2.00000
     15      -2.2374      2.00000
     16      -1.4163      2.00000
     17       1.0284      2.00000
     18       2.1276      2.00000
     19       2.5954      2.00000
     20       3.3925      2.00000
     21      10.4132      0.00000
     22      10.7580      0.00000
     23      11.1246      0.00000
     24      11.3920      0.00000
     25      12.4576      0.00000
     26      12.8908      0.00000
     27      15.0431      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3400      2.00000
      2     -16.9406      2.00000
      3     -15.8865      2.00000
      4     -15.1939      2.00000
      5     -11.0648      2.00000
      6     -10.6100      2.00000
      7      -9.4902      2.00000
      8      -7.3902      2.00000
      9      -6.1500      2.00000
     10      -4.8937      2.00000
     11      -4.7568      2.00000
     12      -4.2688      2.00000
     13      -3.9367      2.00000
     14      -3.8180      2.00000
     15      -2.9786      2.00000
     16      -1.8227      2.00000
     17       1.0538      2.00000
     18       1.6234      2.00000
     19       1.7781      2.00000
     20       3.0604      2.00000
     21      10.4153      0.00000
     22      11.1103      0.00000
     23      12.0708      0.00000
     24      12.4311      0.00000
     25      12.8769      0.00000
     26      12.9319      0.00000
     27      14.1971      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0435      2.00000
      2     -18.9905      2.00000
      3     -15.2306      2.00000
      4     -15.1664      2.00000
      5     -11.8233      2.00000
      6     -11.7448      2.00000
      7      -6.7163      2.00000
      8      -6.6742      2.00000
      9      -6.2058      2.00000
     10      -5.6113      2.00000
     11      -5.0171      2.00000
     12      -4.6068      2.00000
     13      -3.0962      2.00000
     14      -3.0867      2.00000
     15      -2.9163      2.00000
     16      -2.8141      2.00000
     17       0.8329      2.00000
     18       1.5597      2.00000
     19       1.5925      2.00000
     20       2.4771      2.00000
     21      10.8485      0.00000
     22      11.7611      0.00000
     23      11.7689      0.00000
     24      11.9850      0.00000
     25      13.4769      0.00000
     26      13.6026      0.00000
     27      13.8373      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3804      2.00000
      2     -16.9079      2.00000
      3     -15.7934      2.00000
      4     -15.1802      2.00000
      5     -11.1544      2.00000
      6     -10.5509      2.00000
      7      -9.5172      2.00000
      8      -7.0839      2.00000
      9      -6.5579      2.00000
     10      -5.0077      2.00000
     11      -4.8560      2.00000
     12      -4.3500      2.00000
     13      -4.1279      2.00000
     14      -3.6619      2.00000
     15      -2.9121      2.00000
     16      -2.0836      2.00000
     17       1.6154      2.00000
     18       1.6345      2.00000
     19       2.2947      2.00000
     20       2.6684      2.00000
     21      10.6096      0.00000
     22      11.8853      0.00000
     23      12.2055      0.00000
     24      12.3448      0.00000
     25      13.1897      0.00000
     26      13.2229      0.00000
     27      13.7037      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4295      2.00000
      2     -17.7739      2.00000
      3     -14.9072      2.00000
      4     -14.2299      2.00000
      5     -11.5721      2.00000
      6     -11.2467      2.00000
      7      -7.8346      2.00000
      8      -7.5535      2.00000
      9      -7.4052      2.00000
     10      -6.6629      2.00000
     11      -4.9301      2.00000
     12      -4.0323      2.00000
     13      -3.8069      2.00000
     14      -3.1157      2.00000
     15      -2.9043      2.00000
     16      -1.3016      2.00000
     17       0.6979      2.00000
     18       1.9315      2.00000
     19       2.1281      2.00000
     20       3.1001      2.00000
     21      10.1847      0.00000
     22      10.8639      0.00000
     23      11.3896      0.00000
     24      11.8089      0.00000
     25      12.3557      0.00000
     26      13.1629      0.00000
     27      14.3290      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9682      2.00000
      2     -17.3752      2.00000
      3     -16.6219      2.00000
      4     -14.7680      2.00000
      5     -11.6411      2.00000
      6      -9.6310      2.00000
      7      -8.9997      2.00000
      8      -6.6838      2.00000
      9      -6.6682      2.00000
     10      -5.6807      2.00000
     11      -5.5682      2.00000
     12      -3.7609      2.00000
     13      -3.7342      2.00000
     14      -2.9127      2.00000
     15      -2.8531      2.00000
     16      -1.8081      2.00000
     17       0.5999      2.00000
     18       1.2526      2.00000
     19       1.7532      2.00000
     20       2.7717      2.00000
     21      10.4100      0.00000
     22      11.4196      0.00000
     23      11.6123      0.00000
     24      12.1493      0.00000
     25      13.0365      0.00000
     26      13.1832      0.00000
     27      13.9532      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6843      2.00000
      2     -18.6469      2.00000
      3     -16.2162      2.00000
      4     -16.1748      2.00000
      5     -10.8385      2.00000
      6     -10.6998      2.00000
      7      -7.6082      2.00000
      8      -7.4506      2.00000
      9      -5.4375      2.00000
     10      -5.1480      2.00000
     11      -4.5715      2.00000
     12      -4.3874      2.00000
     13      -3.1250      2.00000
     14      -3.0844      2.00000
     15      -2.9869      2.00000
     16      -2.8380      2.00000
     17       0.8228      2.00000
     18       1.1893      2.00000
     19       1.2607      2.00000
     20       1.9010      2.00000
     21      11.1194      0.00000
     22      11.2191      0.00000
     23      11.8938      0.00000
     24      12.2373      0.00000
     25      13.1693      0.00000
     26      13.6414      0.00000
     27      14.2154      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9972      2.00000
      2     -17.3393      2.00000
      3     -16.5995      2.00000
      4     -14.7653      2.00000
      5     -11.5663      2.00000
      6      -9.6920      2.00000
      7      -9.0571      2.00000
      8      -6.9486      2.00000
      9      -6.4415      2.00000
     10      -5.7041      2.00000
     11      -5.4818      2.00000
     12      -3.8922      2.00000
     13      -3.7440      2.00000
     14      -3.0884      2.00000
     15      -2.8176      2.00000
     16      -1.8602      2.00000
     17       0.9511      2.00000
     18       1.5644      2.00000
     19       1.7020      2.00000
     20       2.4938      2.00000
     21      10.2502      0.00000
     22      11.3737      0.00000
     23      12.0310      0.00000
     24      12.6551      0.00000
     25      12.8619      0.00000
     26      13.4576      0.00000
     27      13.8804      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.4155      2.00000
      2     -19.3534      2.00000
      3     -14.2110      2.00000
      4     -14.1981      2.00000
      5     -11.6209      2.00000
      6     -11.4609      2.00000
      7      -8.3156      2.00000
      8      -8.0894      2.00000
      9      -6.1340      2.00000
     10      -6.0045      2.00000
     11      -4.9951      2.00000
     12      -4.7866      2.00000
     13      -3.8247      2.00000
     14      -3.1481      2.00000
     15      -2.0077      2.00000
     16      -1.6687      2.00000
     17       1.2500      2.00000
     18       1.2959      2.00000
     19       1.8032      2.00000
     20       2.5603      2.00000
     21      10.2379      0.00000
     22      11.5827      0.00000
     23      11.8289      0.00000
     24      12.3555      0.00000
     25      12.4922      0.00000
     26      13.3366      0.00000
     27      14.0488      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9704      2.00000
      2     -18.9165      2.00000
      3     -15.7254      2.00000
      4     -15.6901      2.00000
      5     -10.6780      2.00000
      6     -10.4876      2.00000
      7      -7.3993      2.00000
      8      -7.2916      2.00000
      9      -6.7091      2.00000
     10      -6.6250      2.00000
     11      -4.5880      2.00000
     12      -4.3571      2.00000
     13      -3.5756      2.00000
     14      -2.9963      2.00000
     15      -2.0384      2.00000
     16      -1.9883      2.00000
     17       0.7973      2.00000
     18       1.0318      2.00000
     19       1.4377      2.00000
     20       2.0713      2.00000
     21      10.6507      0.00000
     22      11.2169      0.00000
     23      11.6560      0.00000
     24      12.5219      0.00000
     25      13.0942      0.00000
     26      13.5268      0.00000
     27      14.1186      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6783      2.00000
      2     -17.6777      2.00000
      3     -17.6363      2.00000
      4     -17.6357      2.00000
      5      -9.1424      2.00000
      6      -9.1417      2.00000
      7      -9.0876      2.00000
      8      -9.0870      2.00000
      9      -4.3346      2.00000
     10      -4.3341      2.00000
     11      -4.1856      2.00000
     12      -4.1851      2.00000
     13      -3.1916      2.00000
     14      -3.1902      2.00000
     15      -3.1690      2.00000
     16      -3.1677      2.00000
     17       0.7488      2.00000
     18       0.7502      2.00000
     19       1.0147      2.00000
     20       1.0156      2.00000
     21      11.7599      0.00000
     22      11.7613      0.00000
     23      12.1449      0.00000
     24      12.1462      0.00000
     25      13.3687      0.00000
     26      13.3699      0.00000
     27      13.5097      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9703      2.00000
      2     -18.9166      2.00000
      3     -15.7253      2.00000
      4     -15.6902      2.00000
      5     -10.6780      2.00000
      6     -10.4874      2.00000
      7      -7.3996      2.00000
      8      -7.2913      2.00000
      9      -6.7090      2.00000
     10      -6.6253      2.00000
     11      -4.5886      2.00000
     12      -4.3565      2.00000
     13      -3.5757      2.00000
     14      -2.9968      2.00000
     15      -2.0389      2.00000
     16      -1.9874      2.00000
     17       0.7971      2.00000
     18       1.0321      2.00000
     19       1.4388      2.00000
     20       2.0700      2.00000
     21      10.6516      0.00000
     22      11.2165      0.00000
     23      11.6556      0.00000
     24      12.5229      0.00000
     25      13.0954      0.00000
     26      13.5254      0.00000
     27      14.1053      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4716      2.00000
      2     -17.7201      2.00000
      3     -14.8826      2.00000
      4     -14.1680      2.00000
      5     -11.5970      2.00000
      6     -11.1734      2.00000
      7      -7.8458      2.00000
      8      -7.6517      2.00000
      9      -7.5465      2.00000
     10      -6.4820      2.00000
     11      -5.4895      2.00000
     12      -3.9792      2.00000
     13      -3.8347      2.00000
     14      -3.0031      2.00000
     15      -2.9141      2.00000
     16      -1.3549      2.00000
     17       1.0105      2.00000
     18       2.0397      2.00000
     19       2.5280      2.00000
     20       2.7601      2.00000
     21       9.7877      0.00000
     22      11.1673      0.00000
     23      12.0044      0.00000
     24      12.3335      0.00000
     25      12.6376      0.00000
     26      13.2360      0.00000
     27      13.6304      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9979      2.00000
      2     -17.3384      2.00000
      3     -16.6010      2.00000
      4     -14.7638      2.00000
      5     -11.5624      2.00000
      6      -9.6942      2.00000
      7      -9.0500      2.00000
      8      -6.9543      2.00000
      9      -6.4389      2.00000
     10      -5.7169      2.00000
     11      -5.4806      2.00000
     12      -3.8963      2.00000
     13      -3.7351      2.00000
     14      -3.0922      2.00000
     15      -2.8188      2.00000
     16      -1.8642      2.00000
     17       0.9594      2.00000
     18       1.5605      2.00000
     19       1.6846      2.00000
     20       2.5123      2.00000
     21      10.2450      0.00000
     22      11.3832      0.00000
     23      12.0380      0.00000
     24      12.6652      0.00000
     25      12.8771      0.00000
     26      13.4321      0.00000
     27      13.8791      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6852      2.00000
      2     -18.6478      2.00000
      3     -16.2152      2.00000
      4     -16.1736      2.00000
      5     -10.8350      2.00000
      6     -10.6944      2.00000
      7      -7.6153      2.00000
      8      -7.4601      2.00000
      9      -5.4297      2.00000
     10      -5.1346      2.00000
     11      -4.5791      2.00000
     12      -4.3892      2.00000
     13      -3.1257      2.00000
     14      -3.0854      2.00000
     15      -2.9929      2.00000
     16      -2.8469      2.00000
     17       0.8150      2.00000
     18       1.1932      2.00000
     19       1.2615      2.00000
     20       1.9129      2.00000
     21      11.1274      0.00000
     22      11.2151      0.00000
     23      11.8897      0.00000
     24      12.2316      0.00000
     25      13.1865      0.00000
     26      13.6374      0.00000
     27      14.2129      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0261      2.00000
      2     -17.3031      2.00000
      3     -16.5782      2.00000
      4     -14.7625      2.00000
      5     -11.4826      2.00000
      6      -9.7574      2.00000
      7      -9.1042      2.00000
      8      -7.0940      2.00000
      9      -6.2801      2.00000
     10      -5.7823      2.00000
     11      -5.4141      2.00000
     12      -3.9805      2.00000
     13      -3.7679      2.00000
     14      -3.2718      2.00000
     15      -2.8103      2.00000
     16      -1.9131      2.00000
     17       1.3508      2.00000
     18       1.6664      2.00000
     19       2.0111      2.00000
     20       2.1025      2.00000
     21       9.9821      0.00000
     22      11.7785      0.00000
     23      11.9396      0.00000
     24      12.9248      0.00000
     25      12.9713      0.00000
     26      13.5815      0.00000
     27      13.8908      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7868      2.00000
      2     -16.2345      2.00000
      3     -15.3939      2.00000
      4     -15.2001      2.00000
      5     -11.7045      2.00000
      6      -9.8513      2.00000
      7      -9.5042      2.00000
      8      -7.7719      2.00000
      9      -6.4052      2.00000
     10      -6.1456      2.00000
     11      -5.2514      2.00000
     12      -5.0518      2.00000
     13      -3.6027      2.00000
     14      -3.4440      2.00000
     15      -2.3506      2.00000
     16      -1.4702      2.00000
     17       0.7788      2.00000
     18       2.1740      2.00000
     19       2.3991      2.00000
     20       3.3362      2.00000
     21      10.2631      0.00000
     22      10.4896      0.00000
     23      10.8222      0.00000
     24      11.3287      0.00000
     25      11.9153      0.00000
     26      12.8140      0.00000
     27      15.4090      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3395      2.00000
      2     -16.9396      2.00000
      3     -15.8876      2.00000
      4     -15.1945      2.00000
      5     -11.0683      2.00000
      6     -10.6125      2.00000
      7      -9.4898      2.00000
      8      -7.3922      2.00000
      9      -6.1447      2.00000
     10      -4.8878      2.00000
     11      -4.7543      2.00000
     12      -4.2599      2.00000
     13      -3.9457      2.00000
     14      -3.8207      2.00000
     15      -2.9758      2.00000
     16      -1.8208      2.00000
     17       1.0490      2.00000
     18       1.6385      2.00000
     19       1.7810      2.00000
     20       3.0463      2.00000
     21      10.4085      0.00000
     22      11.1054      0.00000
     23      12.0640      0.00000
     24      12.4218      0.00000
     25      12.8702      0.00000
     26      12.9317      0.00000
     27      14.1769      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.0171      2.00000
      2     -19.0163      2.00000
      3     -15.1997      2.00000
      4     -15.1979      2.00000
      5     -11.7886      2.00000
      6     -11.7860      2.00000
      7      -6.7034      2.00000
      8      -6.7001      2.00000
      9      -5.9514      2.00000
     10      -5.9495      2.00000
     11      -4.7640      2.00000
     12      -4.7633      2.00000
     13      -3.0833      2.00000
     14      -3.0817      2.00000
     15      -2.8669      2.00000
     16      -2.8659      2.00000
     17       1.1281      2.00000
     18       1.1339      2.00000
     19       2.0697      2.00000
     20       2.0710      2.00000
     21      11.4095      0.00000
     22      11.4123      0.00000
     23      11.8281      0.00000
     24      11.8301      0.00000
     25      13.5581      0.00000
     26      13.5592      0.00000
     27      13.9761      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4295      2.00000
      2     -17.7739      2.00000
      3     -14.9072      2.00000
      4     -14.2299      2.00000
      5     -11.5721      2.00000
      6     -11.2467      2.00000
      7      -7.8351      2.00000
      8      -7.5537      2.00000
      9      -7.4048      2.00000
     10      -6.6627      2.00000
     11      -4.9297      2.00000
     12      -4.0320      2.00000
     13      -3.8070      2.00000
     14      -3.1159      2.00000
     15      -2.9041      2.00000
     16      -1.3015      2.00000
     17       0.6981      2.00000
     18       1.9311      2.00000
     19       2.1282      2.00000
     20       3.0998      2.00000
     21      10.1845      0.00000
     22      10.8633      0.00000
     23      11.3895      0.00000
     24      11.8106      0.00000
     25      12.3553      0.00000
     26      13.1626      0.00000
     27      14.3269      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9972      2.00000
      2     -17.3393      2.00000
      3     -16.5995      2.00000
      4     -14.7653      2.00000
      5     -11.5658      2.00000
      6      -9.6920      2.00000
      7      -9.0581      2.00000
      8      -6.9488      2.00000
      9      -6.4421      2.00000
     10      -5.7047      2.00000
     11      -5.4801      2.00000
     12      -3.8905      2.00000
     13      -3.7438      2.00000
     14      -3.0877      2.00000
     15      -2.8187      2.00000
     16      -1.8612      2.00000
     17       0.9506      2.00000
     18       1.5650      2.00000
     19       1.7012      2.00000
     20       2.4943      2.00000
     21      10.2497      0.00000
     22      11.3730      0.00000
     23      12.0316      0.00000
     24      12.6567      0.00000
     25      12.8625      0.00000
     26      13.4566      0.00000
     27      13.8806      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6843      2.00000
      2     -18.6470      2.00000
      3     -16.2163      2.00000
      4     -16.1747      2.00000
      5     -10.8392      2.00000
      6     -10.6990      2.00000
      7      -7.6076      2.00000
      8      -7.4513      2.00000
      9      -5.4376      2.00000
     10      -5.1480      2.00000
     11      -4.5718      2.00000
     12      -4.3869      2.00000
     13      -3.1244      2.00000
     14      -3.0837      2.00000
     15      -2.9872      2.00000
     16      -2.8390      2.00000
     17       0.8233      2.00000
     18       1.1911      2.00000
     19       1.2594      2.00000
     20       1.9001      2.00000
     21      11.1191      0.00000
     22      11.2185      0.00000
     23      11.8943      0.00000
     24      12.2381      0.00000
     25      13.1698      0.00000
     26      13.6415      0.00000
     27      14.2165      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9682      2.00000
      2     -17.3751      2.00000
      3     -16.6218      2.00000
      4     -14.7680      2.00000
      5     -11.6416      2.00000
      6      -9.6311      2.00000
      7      -8.9986      2.00000
      8      -6.6836      2.00000
      9      -6.6681      2.00000
     10      -5.6804      2.00000
     11      -5.5694      2.00000
     12      -3.7619      2.00000
     13      -3.7343      2.00000
     14      -2.9127      2.00000
     15      -2.8532      2.00000
     16      -1.8069      2.00000
     17       0.6012      2.00000
     18       1.2523      2.00000
     19       1.7531      2.00000
     20       2.7708      2.00000
     21      10.4113      0.00000
     22      11.4182      0.00000
     23      11.6121      0.00000
     24      12.1494      0.00000
     25      13.0348      0.00000
     26      13.1828      0.00000
     27      13.9550      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.4085      2.00000
      2     -19.3606      2.00000
      3     -14.2163      2.00000
      4     -14.1920      2.00000
      5     -11.5520      2.00000
      6     -11.5303      2.00000
      7      -8.3039      2.00000
      8      -8.1211      2.00000
      9      -6.1580      2.00000
     10      -5.9452      2.00000
     11      -4.9397      2.00000
     12      -4.8773      2.00000
     13      -3.7796      2.00000
     14      -3.1436      2.00000
     15      -1.9588      2.00000
     16      -1.7347      2.00000
     17       1.0577      2.00000
     18       1.3638      2.00000
     19       2.0459      2.00000
     20       2.4007      2.00000
     21      10.3074      0.00000
     22      11.3903      0.00000
     23      12.1145      0.00000
     24      12.2580      0.00000
     25      12.7443      0.00000
     26      13.0574      0.00000
     27      14.3216      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9702      2.00000
      2     -18.9167      2.00000
      3     -15.7256      2.00000
      4     -15.6899      2.00000
      5     -10.6753      2.00000
      6     -10.4906      2.00000
      7      -7.4048      2.00000
      8      -7.2861      2.00000
      9      -6.7097      2.00000
     10      -6.6240      2.00000
     11      -4.5860      2.00000
     12      -4.3619      2.00000
     13      -3.5688      2.00000
     14      -3.0004      2.00000
     15      -2.0409      2.00000
     16      -1.9857      2.00000
     17       0.8031      2.00000
     18       1.0242      2.00000
     19       1.4309      2.00000
     20       2.0797      2.00000
     21      10.6525      0.00000
     22      11.2112      0.00000
     23      11.6625      0.00000
     24      12.5205      0.00000
     25      13.1020      0.00000
     26      13.5206      0.00000
     27      14.1009      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6841      2.00000
      2     -17.6833      2.00000
      3     -17.6305      2.00000
      4     -17.6298      2.00000
      5      -9.2555      2.00000
      6      -9.2487      2.00000
      7      -8.9735      2.00000
      8      -8.9672      2.00000
      9      -4.3386      2.00000
     10      -4.3334      2.00000
     11      -4.1899      2.00000
     12      -4.1866      2.00000
     13      -3.2204      2.00000
     14      -3.2070      2.00000
     15      -3.1557      2.00000
     16      -3.1415      2.00000
     17       0.4886      2.00000
     18       0.4955      2.00000
     19       1.3004      2.00000
     20       1.3054      2.00000
     21      11.6534      0.00000
     22      11.6637      0.00000
     23      12.1433      0.00000
     24      12.1471      0.00000
     25      13.1874      0.00000
     26      13.2130      0.00000
     27      13.6443      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.603  12.757  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.757  16.945  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.948  -0.001   0.001   7.752   0.003  -0.002
  0.006   0.007  -0.001  -3.945  -0.000   0.003   7.746   0.001
 -0.002  -0.003   0.001  -0.000  -3.949  -0.002   0.001   7.753
  0.008   0.010   7.752   0.003  -0.002 -17.324  -0.007   0.003
 -0.017  -0.022   0.003   7.746   0.001  -0.007 -17.310  -0.004
  0.006   0.008  -0.002   0.001   7.753   0.003  -0.004 -17.327
 total augmentation occupancy for first ion, spin component:           1
  7.310  -3.231  -0.098   0.086  -0.008  -0.026   0.032  -0.007
 -3.231   1.523   0.099  -0.136   0.036   0.018  -0.025   0.006
 -0.098   0.099   1.527  -0.077   0.010   0.139   0.004  -0.003
  0.086  -0.136  -0.077   1.625  -0.055   0.004   0.130   0.002
 -0.008   0.036   0.010  -0.055   1.492  -0.003   0.002   0.139
 -0.026   0.018   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.025   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  149.8793: real time  150.4256
    FORNL :  cpu time    0.0433: real time    0.0434
    STRESS:  cpu time    0.1172: real time    0.1175
    FORCOR:  cpu time    0.0981: real time    0.0984
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96411

 E6    (eV) :    -1.0385
 E8    (eV) :    -0.9257
 % E8        : 47.13
    FORVDW:  cpu time    0.1449: real time    0.1453

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.01013    91.01013    91.01013
  Ewald     178.77986     3.36922 -1271.16611    -0.06126     0.07412    -0.98927
  Hartree   586.32326   486.11368  -351.28244    -0.01188     0.03722    -0.62282
  E(xc)    -131.26695  -131.46782  -132.23900    -0.00050     0.00020     0.00002
  Local   -1289.75509 -1023.63220  1047.56985     0.06075    -0.10501     1.56980
  n-local   -71.45880   -74.59065   -82.96845    -0.00032     0.00035    -0.00836
  augment     2.50458     2.91002     4.27850     0.00032    -0.00018     0.00105
  Kinetic   672.96053   685.64588   733.92141     0.01409    -0.00781     0.04384
  Fock      -37.05736   -37.23062   -37.46981     0.00020    -0.00009     0.00014
  vdW        -1.97297    -2.00511    -1.88629    -0.00000    -0.00000    -0.00034
  -------------------------------------------------------------------------------------
  Total       0.06719     0.12252    -0.23220     0.00140    -0.00122    -0.00593
  in kB       1.37539     2.50799    -4.75301     0.02860    -0.02495    -0.12147
  external pressure =       -0.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.27
      direct lattice vectors                 reciprocal lattice vectors
     3.984752377  0.000052839 -0.002582192     0.251026217  0.000003845  0.107395824
    -0.000118471  4.286577682  0.000123438     0.000067599  0.233283196  0.109090478
    -1.960960828 -2.142871418  4.583612277     0.000141415 -0.000006280  0.218226104

  length of vectors
     3.984753214  4.286577686  5.426487519     0.273034842  0.257530166  0.218226150


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.667E+01 -.353E+02 0.116E+03   0.846E+01 0.378E+02 -.121E+03   -.171E+01 -.243E+01 0.489E+01
   -.689E+01 0.353E+02 -.116E+03   0.869E+01 -.378E+02 0.121E+03   -.171E+01 0.243E+01 -.489E+01
   -.684E+01 -.353E+02 -.116E+03   0.863E+01 0.378E+02 0.121E+03   -.171E+01 -.243E+01 -.489E+01
   -.668E+01 0.353E+02 0.116E+03   0.847E+01 -.378E+02 -.121E+03   -.171E+01 0.243E+01 0.488E+01
   -.966E+01 -.237E+02 0.607E+02   0.112E+02 0.261E+02 -.663E+02   -.152E+01 -.228E+01 0.539E+01
   -.982E+01 0.237E+02 -.608E+02   0.114E+02 -.261E+02 0.663E+02   -.154E+01 0.228E+01 -.539E+01
   -.982E+01 -.237E+02 -.607E+02   0.114E+02 0.261E+02 0.663E+02   -.154E+01 -.228E+01 -.539E+01
   -.968E+01 0.238E+02 0.607E+02   0.113E+02 -.261E+02 -.663E+02   -.153E+01 0.229E+01 0.539E+01
   0.123E+02 -.394E+02 0.126E+03   -.200E+02 0.504E+02 -.144E+03   0.708E+01 -.101E+02 0.161E+02
   0.122E+02 0.394E+02 -.126E+03   -.198E+02 -.504E+02 0.143E+03   0.706E+01 0.101E+02 -.161E+02
   0.122E+02 -.394E+02 -.126E+03   -.198E+02 0.504E+02 0.144E+03   0.706E+01 -.101E+02 -.161E+02
   0.123E+02 0.394E+02 0.126E+03   -.200E+02 -.504E+02 -.143E+03   0.708E+01 0.101E+02 0.161E+02
 -----------------------------------------------------------------------------------------------
   -.170E+02 -.641E-02 -.607E-02   0.107E-13 0.142E-13 0.000E+00   0.153E+02 0.652E-02 0.583E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34100      1.71529      4.10531         0.011129      0.011315     -0.005470
      0.31045      0.32648      0.72229         0.009914     -0.010284      0.001709
      2.30287      1.71482      0.72128         0.010063      0.009935      0.002064
     -1.65128      0.32698      4.10738         0.010838     -0.013372     -0.008900
      0.62334      2.12500      3.13531         0.003769     -0.004718      0.030520
      0.59479     -0.08447      1.69115         0.005526      0.008091     -0.023477
      2.58759      2.12452      1.69059         0.005737     -0.004949     -0.026522
      2.61669     -0.08415      3.13576        -0.000352      0.009131      0.024125
     -1.12043      1.66703      4.19672        -0.015092      0.030491     -0.000599
      2.83370      0.37499      0.62977        -0.013446     -0.032413      0.006982
      0.84123      1.66664      0.63231        -0.012990      0.029576      0.002101
      0.87203      0.37539      4.19581        -0.015097     -0.032802     -0.002533
 -----------------------------------------------------------------------------------
    total drift:                               -0.000479     -0.000113     -0.000013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09324687 eV

  energy  without entropy=      -97.09324687  energy(sigma->0) =      -97.09324687
  enthalpy is  TOTEN    =       -97.09319802 eV   P V=        0.00004885

 d Force =-0.4208957E-04[-0.546E-04,-0.296E-04]  d Energy =-0.4145938E-05-0.379E-04
 d Force = 0.2316970E+00[ 0.232E+00, 0.232E+00]  d Ewald  = 0.4563166E+00-0.225E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1028


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0104: real time    0.0110
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0172: real time    0.0172
    ORTHCH:  cpu time    0.0147: real time    0.0148
    CHARGE:  cpu time    0.0696: real time    0.0698
 writing wavefunctions
     LOOP+:  cpu time 1035.4656: real time 1039.5928


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.1921: real time   98.7871
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.3659: real time   98.9617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7996023E-04  (-0.7500537E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4444567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.00282864
  Ewald energy   TEWEN  =     -1088.77169047
  -Hartree energ DENC   =      -721.20413628
  -exchange      EXHF   =        92.48033732
  -V(xc)+E(xc)   XCENC  =       120.80057934
  PAW double counting   =      3695.65551426    -3705.35799495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.78251025
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12921276 eV

  energy without entropy =      -95.12921276  energy(sigma->0) =      -95.12921276
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   99.7119: real time  100.6270
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   99.8828: real time  100.7984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5316984E-04  (-0.2852790E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4444833 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.00282864
  Ewald energy   TEWEN  =     -1088.77169047
  -Hartree energ DENC   =      -721.31995770
  -exchange      EXHF   =        92.48274833
  -V(xc)+E(xc)   XCENC  =       120.80372737
  PAW double counting   =      3695.63287118    -3705.33589544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.67175746
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12926593 eV

  energy without entropy =      -95.12926593  energy(sigma->0) =      -95.12926593
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0053: real time    0.0053
    TRIAL :  cpu time   98.5204: real time   98.9657
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.6918: real time   99.1376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1767549E-04  (-0.9687938E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4444397 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.00282864
  Ewald energy   TEWEN  =     -1088.77169047
  -Hartree energ DENC   =      -721.38178745
  -exchange      EXHF   =        92.48382450
  -V(xc)+E(xc)   XCENC  =       120.80513199
  PAW double counting   =      3695.69814810    -3705.40135816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.61224038
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12928360 eV

  energy without entropy =      -95.12928360  energy(sigma->0) =      -95.12928360
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.0963
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.3068: real time   98.7231
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.4781: real time   98.8948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6132781E-05  (-0.3367830E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4444054 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.00282864
  Ewald energy   TEWEN  =     -1088.77169047
  -Hartree energ DENC   =      -721.37523861
  -exchange      EXHF   =        92.48344054
  -V(xc)+E(xc)   XCENC  =       120.80460170
  PAW double counting   =      3695.80332846    -3705.50636843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.61805118
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12928973 eV

  energy without entropy =      -95.12928973  energy(sigma->0) =      -95.12928973
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0962
    SETDIJ:  cpu time    0.0049: real time    0.0050
    TRIAL :  cpu time   98.4999: real time   98.7840
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.6709: real time   98.9558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1605501E-05  (-0.5603830E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4444088 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.00282864
  Ewald energy   TEWEN  =     -1088.77169047
  -Hartree energ DENC   =      -721.35535094
  -exchange      EXHF   =        92.48300002
  -V(xc)+E(xc)   XCENC  =       120.80396161
  PAW double counting   =      3695.83656995    -3705.53945848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.63701129
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12929134 eV

  energy without entropy =      -95.12929134  energy(sigma->0) =      -95.12929134
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0047: real time    0.0048
    TRIAL :  cpu time   98.1147: real time   98.6888
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   98.1591: real time   98.4116
    CHARGE:  cpu time    0.0698: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time  196.4451: real time  197.2720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1942842E-06  (-0.2970753E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4444216 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.00282864
  Ewald energy   TEWEN  =     -1088.77169047
  -Hartree energ DENC   =      -721.35248117
  -exchange      EXHF   =        92.48327513
  -V(xc)+E(xc)   XCENC  =       120.80398958
  PAW double counting   =      3695.81516396    -3705.51806076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.63996786
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12929153 eV

  energy without entropy =      -95.12929153  energy(sigma->0) =      -95.12929153
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8787


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.9039       2 -48.9047       3 -48.9041       4 -48.9041       5 -30.2442
       6 -30.2455       7 -30.2450       8 -30.2455       9 -60.7451      10 -60.7444
      11 -60.7450      12 -60.7443
 
 
 
 E-fermi :   3.4612     XC(G=0):  -8.4521     alpha+bet :-10.9722


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8471      2.00000
      2     -16.0855      2.00000
      3     -15.3582      2.00000
      4     -15.1639      2.00000
      5     -11.7051      2.00000
      6      -9.9632      2.00000
      7      -9.2099      2.00000
      8      -7.5465      2.00000
      9      -7.1800      2.00000
     10      -6.2179      2.00000
     11      -5.5267      2.00000
     12      -4.8428      2.00000
     13      -4.2767      2.00000
     14      -3.5124      2.00000
     15      -2.1691      2.00000
     16      -1.3678      2.00000
     17       1.3241      2.00000
     18       2.1767      2.00000
     19       2.9983      2.00000
     20       3.1210      2.00000
     21      10.3886      0.00000
     22      11.0686      0.00000
     23      11.2574      0.00000
     24      12.3704      0.00000
     25      12.9289      0.00000
     26      12.9372      0.00000
     27      14.2577      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3818      2.00000
      2     -16.9099      2.00000
      3     -15.7924      2.00000
      4     -15.1807      2.00000
      5     -11.1515      2.00000
      6     -10.5500      2.00000
      7      -9.5185      2.00000
      8      -7.0782      2.00000
      9      -6.5693      2.00000
     10      -5.0213      2.00000
     11      -4.8499      2.00000
     12      -4.3585      2.00000
     13      -4.1241      2.00000
     14      -3.6623      2.00000
     15      -2.9151      2.00000
     16      -2.0864      2.00000
     17       1.6189      2.00000
     18       1.6311      2.00000
     19       2.2780      2.00000
     20       2.6822      2.00000
     21      10.6087      0.00000
     22      11.9016      0.00000
     23      12.2254      0.00000
     24      12.3415      0.00000
     25      13.1903      0.00000
     26      13.2320      0.00000
     27      13.7243      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.0192      2.00000
      2     -19.0186      2.00000
      3     -15.1981      2.00000
      4     -15.1964      2.00000
      5     -11.7858      2.00000
      6     -11.7831      2.00000
      7      -6.7168      2.00000
      8      -6.7141      2.00000
      9      -5.9369      2.00000
     10      -5.9356      2.00000
     11      -4.7726      2.00000
     12      -4.7721      2.00000
     13      -3.0954      2.00000
     14      -3.0935      2.00000
     15      -2.8657      2.00000
     16      -2.8650      2.00000
     17       1.1135      2.00000
     18       1.1186      2.00000
     19       2.0861      2.00000
     20       2.0876      2.00000
     21      11.4293      0.00000
     22      11.4306      0.00000
     23      11.8306      0.00000
     24      11.8323      0.00000
     25      13.5663      0.00000
     26      13.5665      0.00000
     27      13.9859      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4725      2.00000
      2     -17.7208      2.00000
      3     -14.8835      2.00000
      4     -14.1685      2.00000
      5     -11.5978      2.00000
      6     -11.1746      2.00000
      7      -7.8457      2.00000
      8      -7.6531      2.00000
      9      -7.5475      2.00000
     10      -6.4831      2.00000
     11      -5.4910      2.00000
     12      -3.9805      2.00000
     13      -3.8361      2.00000
     14      -3.0036      2.00000
     15      -2.9161      2.00000
     16      -1.3561      2.00000
     17       1.0095      2.00000
     18       2.0397      2.00000
     19       2.5274      2.00000
     20       2.7592      2.00000
     21       9.7866      0.00000
     22      11.1666      0.00000
     23      12.0029      0.00000
     24      12.3326      0.00000
     25      12.6364      0.00000
     26      13.2377      0.00000
     27      13.6295      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9988      2.00000
      2     -17.3391      2.00000
      3     -16.6019      2.00000
      4     -14.7643      2.00000
      5     -11.5629      2.00000
      6      -9.6949      2.00000
      7      -9.0519      2.00000
      8      -6.9553      2.00000
      9      -6.4401      2.00000
     10      -5.7181      2.00000
     11      -5.4808      2.00000
     12      -3.8967      2.00000
     13      -3.7363      2.00000
     14      -3.0942      2.00000
     15      -2.8196      2.00000
     16      -1.8664      2.00000
     17       0.9572      2.00000
     18       1.5615      2.00000
     19       1.6835      2.00000
     20       2.5121      2.00000
     21      10.2434      0.00000
     22      11.3822      0.00000
     23      12.0372      0.00000
     24      12.6640      0.00000
     25      12.8771      0.00000
     26      13.4324      0.00000
     27      13.8802      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6861      2.00000
      2     -18.6488      2.00000
      3     -16.2157      2.00000
      4     -16.1743      2.00000
      5     -10.8351      2.00000
      6     -10.6964      2.00000
      7      -7.6171      2.00000
      8      -7.4600      2.00000
      9      -5.4306      2.00000
     10      -5.1361      2.00000
     11      -4.5795      2.00000
     12      -4.3904      2.00000
     13      -3.1273      2.00000
     14      -3.0873      2.00000
     15      -2.9941      2.00000
     16      -2.8475      2.00000
     17       0.8141      2.00000
     18       1.1927      2.00000
     19       1.2604      2.00000
     20       1.9130      2.00000
     21      11.1269      0.00000
     22      11.2141      0.00000
     23      11.8888      0.00000
     24      12.2302      0.00000
     25      13.1840      0.00000
     26      13.6367      0.00000
     27      14.2127      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0270      2.00000
      2     -17.3037      2.00000
      3     -16.5791      2.00000
      4     -14.7632      2.00000
      5     -11.4842      2.00000
      6      -9.7582      2.00000
      7      -9.1043      2.00000
      8      -7.0944      2.00000
      9      -6.2806      2.00000
     10      -5.7830      2.00000
     11      -5.4167      2.00000
     12      -3.9839      2.00000
     13      -3.7696      2.00000
     14      -3.2716      2.00000
     15      -2.8109      2.00000
     16      -1.9134      2.00000
     17       1.3506      2.00000
     18       1.6652      2.00000
     19       2.0098      2.00000
     20       2.1024      2.00000
     21       9.9815      0.00000
     22      11.7784      0.00000
     23      11.9395      0.00000
     24      12.9227      0.00000
     25      12.9679      0.00000
     26      13.5799      0.00000
     27      13.8892      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.4092      2.00000
      2     -19.3616      2.00000
      3     -14.2164      2.00000
      4     -14.1932      2.00000
      5     -11.5540      2.00000
      6     -11.5301      2.00000
      7      -8.3035      2.00000
      8      -8.1228      2.00000
      9      -6.1590      2.00000
     10      -5.9467      2.00000
     11      -4.9405      2.00000
     12      -4.8785      2.00000
     13      -3.7817      2.00000
     14      -3.1447      2.00000
     15      -1.9616      2.00000
     16      -1.7348      2.00000
     17       1.0560      2.00000
     18       1.3645      2.00000
     19       2.0463      2.00000
     20       2.3990      2.00000
     21      10.3065      0.00000
     22      11.3906      0.00000
     23      12.1152      0.00000
     24      12.2553      0.00000
     25      12.7432      0.00000
     26      13.0577      0.00000
     27      14.3208      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9710      2.00000
      2     -18.9176      2.00000
      3     -15.7264      2.00000
      4     -15.6906      2.00000
      5     -10.6758      2.00000
      6     -10.4916      2.00000
      7      -7.4054      2.00000
      8      -7.2872      2.00000
      9      -6.7108      2.00000
     10      -6.6247      2.00000
     11      -4.5861      2.00000
     12      -4.3642      2.00000
     13      -3.5709      2.00000
     14      -3.0010      2.00000
     15      -2.0425      2.00000
     16      -1.9868      2.00000
     17       0.8010      2.00000
     18       1.0247      2.00000
     19       1.4302      2.00000
     20       2.0796      2.00000
     21      10.6508      0.00000
     22      11.2108      0.00000
     23      11.6621      0.00000
     24      12.5188      0.00000
     25      13.0995      0.00000
     26      13.5221      0.00000
     27      14.1002      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6850      2.00000
      2     -17.6841      2.00000
      3     -17.6313      2.00000
      4     -17.6307      2.00000
      5      -9.2568      2.00000
      6      -9.2487      2.00000
      7      -8.9751      2.00000
      8      -8.9678      2.00000
      9      -4.3401      2.00000
     10      -4.3351      2.00000
     11      -4.1894      2.00000
     12      -4.1862      2.00000
     13      -3.2221      2.00000
     14      -3.2092      2.00000
     15      -3.1565      2.00000
     16      -3.1436      2.00000
     17       0.4862      2.00000
     18       0.4940      2.00000
     19       1.3009      2.00000
     20       1.3063      2.00000
     21      11.6527      0.00000
     22      11.6623      0.00000
     23      12.1417      0.00000
     24      12.1472      0.00000
     25      13.1870      0.00000
     26      13.2132      0.00000
     27      13.6312      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.8178      2.00000
      2     -16.1598      2.00000
      3     -15.3768      2.00000
      4     -15.1826      2.00000
      5     -11.7050      2.00000
      6      -9.9076      2.00000
      7      -9.3700      2.00000
      8      -7.7117      2.00000
      9      -6.7427      2.00000
     10      -6.1826      2.00000
     11      -5.3066      2.00000
     12      -5.0822      2.00000
     13      -3.8867      2.00000
     14      -3.4817      2.00000
     15      -2.2384      2.00000
     16      -1.4169      2.00000
     17       1.0277      2.00000
     18       2.1275      2.00000
     19       2.5951      2.00000
     20       3.3910      2.00000
     21      10.4119      0.00000
     22      10.7576      0.00000
     23      11.1240      0.00000
     24      11.3911      0.00000
     25      12.4567      0.00000
     26      12.8895      0.00000
     27      15.0412      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3410      2.00000
      2     -16.9416      2.00000
      3     -15.8865      2.00000
      4     -15.1950      2.00000
      5     -11.0653      2.00000
      6     -10.6117      2.00000
      7      -9.4911      2.00000
      8      -7.3913      2.00000
      9      -6.1510      2.00000
     10      -4.8950      2.00000
     11      -4.7576      2.00000
     12      -4.2700      2.00000
     13      -3.9383      2.00000
     14      -3.8192      2.00000
     15      -2.9796      2.00000
     16      -1.8238      2.00000
     17       1.0532      2.00000
     18       1.6234      2.00000
     19       1.7779      2.00000
     20       3.0588      2.00000
     21      10.4142      0.00000
     22      11.1098      0.00000
     23      12.0700      0.00000
     24      12.4301      0.00000
     25      12.8757      0.00000
     26      12.9312      0.00000
     27      14.1964      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0445      2.00000
      2     -18.9915      2.00000
      3     -15.2309      2.00000
      4     -15.1669      2.00000
      5     -11.8246      2.00000
      6     -11.7461      2.00000
      7      -6.7172      2.00000
      8      -6.6751      2.00000
      9      -6.2070      2.00000
     10      -5.6130      2.00000
     11      -5.0177      2.00000
     12      -4.6076      2.00000
     13      -3.0976      2.00000
     14      -3.0881      2.00000
     15      -2.9172      2.00000
     16      -2.8152      2.00000
     17       0.8329      2.00000
     18       1.5592      2.00000
     19       1.5920      2.00000
     20       2.4755      2.00000
     21      10.8476      0.00000
     22      11.7599      0.00000
     23      11.7681      0.00000
     24      11.9841      0.00000
     25      13.4753      0.00000
     26      13.6022      0.00000
     27      13.8358      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3813      2.00000
      2     -16.9089      2.00000
      3     -15.7935      2.00000
      4     -15.1813      2.00000
      5     -11.1549      2.00000
      6     -10.5526      2.00000
      7      -9.5181      2.00000
      8      -7.0850      2.00000
      9      -6.5589      2.00000
     10      -5.0089      2.00000
     11      -4.8568      2.00000
     12      -4.3513      2.00000
     13      -4.1292      2.00000
     14      -3.6632      2.00000
     15      -2.9130      2.00000
     16      -2.0843      2.00000
     17       1.6143      2.00000
     18       1.6343      2.00000
     19       2.2942      2.00000
     20       2.6674      2.00000
     21      10.6084      0.00000
     22      11.8844      0.00000
     23      12.2047      0.00000
     24      12.3437      0.00000
     25      13.1883      0.00000
     26      13.2221      0.00000
     27      13.7031      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4305      2.00000
      2     -17.7745      2.00000
      3     -14.9081      2.00000
      4     -14.2304      2.00000
      5     -11.5730      2.00000
      6     -11.2479      2.00000
      7      -7.8357      2.00000
      8      -7.5542      2.00000
      9      -7.4062      2.00000
     10      -6.6638      2.00000
     11      -4.9314      2.00000
     12      -4.0335      2.00000
     13      -3.8083      2.00000
     14      -3.1172      2.00000
     15      -2.9053      2.00000
     16      -1.3028      2.00000
     17       0.6974      2.00000
     18       1.9313      2.00000
     19       2.1280      2.00000
     20       3.0985      2.00000
     21      10.1835      0.00000
     22      10.8634      0.00000
     23      11.3890      0.00000
     24      11.8079      0.00000
     25      12.3550      0.00000
     26      13.1618      0.00000
     27      14.3285      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9692      2.00000
      2     -17.3758      2.00000
      3     -16.6227      2.00000
      4     -14.7685      2.00000
      5     -11.6421      2.00000
      6      -9.6319      2.00000
      7      -9.0007      2.00000
      8      -6.6848      2.00000
      9      -6.6692      2.00000
     10      -5.6816      2.00000
     11      -5.5690      2.00000
     12      -3.7624      2.00000
     13      -3.7359      2.00000
     14      -2.9138      2.00000
     15      -2.8544      2.00000
     16      -1.8094      2.00000
     17       0.5995      2.00000
     18       1.2525      2.00000
     19       1.7530      2.00000
     20       2.7701      2.00000
     21      10.4088      0.00000
     22      11.4188      0.00000
     23      11.6113      0.00000
     24      12.1482      0.00000
     25      13.0356      0.00000
     26      13.1826      0.00000
     27      13.9528      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6853      2.00000
      2     -18.6479      2.00000
      3     -16.2168      2.00000
      4     -16.1754      2.00000
      5     -10.8394      2.00000
      6     -10.7008      2.00000
      7      -7.6090      2.00000
      8      -7.4515      2.00000
      9      -5.4386      2.00000
     10      -5.1494      2.00000
     11      -4.5722      2.00000
     12      -4.3882      2.00000
     13      -3.1263      2.00000
     14      -3.0855      2.00000
     15      -2.9881      2.00000
     16      -2.8397      2.00000
     17       0.8227      2.00000
     18       1.1888      2.00000
     19       1.2602      2.00000
     20       1.8997      2.00000
     21      11.1184      0.00000
     22      11.2180      0.00000
     23      11.8930      0.00000
     24      12.2365      0.00000
     25      13.1680      0.00000
     26      13.6406      0.00000
     27      14.2144      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9982      2.00000
      2     -17.3399      2.00000
      3     -16.6004      2.00000
      4     -14.7658      2.00000
      5     -11.5674      2.00000
      6      -9.6928      2.00000
      7      -9.0581      2.00000
      8      -6.9494      2.00000
      9      -6.4427      2.00000
     10      -5.7052      2.00000
     11      -5.4827      2.00000
     12      -3.8935      2.00000
     13      -3.7455      2.00000
     14      -3.0894      2.00000
     15      -2.8188      2.00000
     16      -1.8613      2.00000
     17       0.9504      2.00000
     18       1.5642      2.00000
     19       1.7016      2.00000
     20       2.4926      2.00000
     21      10.2490      0.00000
     22      11.3730      0.00000
     23      12.0300      0.00000
     24      12.6540      0.00000
     25      12.8609      0.00000
     26      13.4569      0.00000
     27      13.8793      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.4163      2.00000
      2     -19.3543      2.00000
      3     -14.2117      2.00000
      4     -14.1988      2.00000
      5     -11.6219      2.00000
      6     -11.4619      2.00000
      7      -8.3163      2.00000
      8      -8.0904      2.00000
      9      -6.1352      2.00000
     10      -6.0057      2.00000
     11      -4.9958      2.00000
     12      -4.7875      2.00000
     13      -3.8259      2.00000
     14      -3.1500      2.00000
     15      -2.0087      2.00000
     16      -1.6702      2.00000
     17       1.2497      2.00000
     18       1.2952      2.00000
     19       1.8028      2.00000
     20       2.5589      2.00000
     21      10.2367      0.00000
     22      11.5821      0.00000
     23      11.8283      0.00000
     24      12.3546      0.00000
     25      12.4913      0.00000
     26      13.3360      0.00000
     27      14.0478      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9712      2.00000
      2     -18.9174      2.00000
      3     -15.7262      2.00000
      4     -15.6909      2.00000
      5     -10.6788      2.00000
      6     -10.4886      2.00000
      7      -7.4002      2.00000
      8      -7.2926      2.00000
      9      -6.7099      2.00000
     10      -6.6258      2.00000
     11      -4.5889      2.00000
     12      -4.3582      2.00000
     13      -3.5770      2.00000
     14      -2.9982      2.00000
     15      -2.0395      2.00000
     16      -1.9896      2.00000
     17       0.7969      2.00000
     18       1.0313      2.00000
     19       1.4372      2.00000
     20       2.0701      2.00000
     21      10.6495      0.00000
     22      11.2162      0.00000
     23      11.6552      0.00000
     24      12.5213      0.00000
     25      13.0932      0.00000
     26      13.5257      0.00000
     27      14.1172      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6791      2.00000
      2     -17.6786      2.00000
      3     -17.6372      2.00000
      4     -17.6366      2.00000
      5      -9.1432      2.00000
      6      -9.1426      2.00000
      7      -9.0885      2.00000
      8      -9.0878      2.00000
      9      -4.3353      2.00000
     10      -4.3347      2.00000
     11      -4.1864      2.00000
     12      -4.1860      2.00000
     13      -3.1932      2.00000
     14      -3.1918      2.00000
     15      -3.1705      2.00000
     16      -3.1692      2.00000
     17       0.7484      2.00000
     18       0.7497      2.00000
     19       1.0139      2.00000
     20       1.0147      2.00000
     21      11.7588      0.00000
     22      11.7602      0.00000
     23      12.1441      0.00000
     24      12.1454      0.00000
     25      13.3682      0.00000
     26      13.3694      0.00000
     27      13.5091      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9711      2.00000
      2     -18.9175      2.00000
      3     -15.7261      2.00000
      4     -15.6910      2.00000
      5     -10.6788      2.00000
      6     -10.4884      2.00000
      7      -7.4005      2.00000
      8      -7.2924      2.00000
      9      -6.7097      2.00000
     10      -6.6261      2.00000
     11      -4.5895      2.00000
     12      -4.3577      2.00000
     13      -3.5770      2.00000
     14      -2.9987      2.00000
     15      -2.0400      2.00000
     16      -1.9887      2.00000
     17       0.7967      2.00000
     18       1.0315      2.00000
     19       1.4384      2.00000
     20       2.0689      2.00000
     21      10.6504      0.00000
     22      11.2158      0.00000
     23      11.6548      0.00000
     24      12.5223      0.00000
     25      13.0945      0.00000
     26      13.5244      0.00000
     27      14.1045      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4725      2.00000
      2     -17.7208      2.00000
      3     -14.8835      2.00000
      4     -14.1685      2.00000
      5     -11.5978      2.00000
      6     -11.1745      2.00000
      7      -7.8466      2.00000
      8      -7.6530      2.00000
      9      -7.5471      2.00000
     10      -6.4830      2.00000
     11      -5.4906      2.00000
     12      -3.9804      2.00000
     13      -3.8360      2.00000
     14      -3.0041      2.00000
     15      -2.9156      2.00000
     16      -1.3559      2.00000
     17       1.0098      2.00000
     18       2.0395      2.00000
     19       2.5273      2.00000
     20       2.7591      2.00000
     21       9.7866      0.00000
     22      11.1667      0.00000
     23      12.0037      0.00000
     24      12.3325      0.00000
     25      12.6366      0.00000
     26      13.2349      0.00000
     27      13.6294      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9989      2.00000
      2     -17.3390      2.00000
      3     -16.6019      2.00000
      4     -14.7644      2.00000
      5     -11.5634      2.00000
      6      -9.6950      2.00000
      7      -9.0510      2.00000
      8      -6.9551      2.00000
      9      -6.4400      2.00000
     10      -5.7180      2.00000
     11      -5.4815      2.00000
     12      -3.8977      2.00000
     13      -3.7366      2.00000
     14      -3.0933      2.00000
     15      -2.8200      2.00000
     16      -1.8654      2.00000
     17       0.9587      2.00000
     18       1.5602      2.00000
     19       1.6842      2.00000
     20       2.5111      2.00000
     21      10.2438      0.00000
     22      11.3826      0.00000
     23      12.0371      0.00000
     24      12.6641      0.00000
     25      12.8760      0.00000
     26      13.4313      0.00000
     27      13.8781      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6861      2.00000
      2     -18.6488      2.00000
      3     -16.2158      2.00000
      4     -16.1743      2.00000
      5     -10.8360      2.00000
      6     -10.6955      2.00000
      7      -7.6161      2.00000
      8      -7.4611      2.00000
      9      -5.4308      2.00000
     10      -5.1360      2.00000
     11      -4.5798      2.00000
     12      -4.3899      2.00000
     13      -3.1269      2.00000
     14      -3.0864      2.00000
     15      -2.9941      2.00000
     16      -2.8486      2.00000
     17       0.8149      2.00000
     18       1.1927      2.00000
     19       1.2609      2.00000
     20       1.9116      2.00000
     21      11.1264      0.00000
     22      11.2140      0.00000
     23      11.8888      0.00000
     24      12.2308      0.00000
     25      13.1853      0.00000
     26      13.6367      0.00000
     27      14.2119      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0270      2.00000
      2     -17.3038      2.00000
      3     -16.5791      2.00000
      4     -14.7631      2.00000
      5     -11.4837      2.00000
      6      -9.7581      2.00000
      7      -9.1052      2.00000
      8      -7.0947      2.00000
      9      -6.2814      2.00000
     10      -5.7834      2.00000
     11      -5.4150      2.00000
     12      -3.9818      2.00000
     13      -3.7695      2.00000
     14      -3.2726      2.00000
     15      -2.8115      2.00000
     16      -1.9141      2.00000
     17       1.3497      2.00000
     18       1.6660      2.00000
     19       2.0105      2.00000
     20       2.1017      2.00000
     21       9.9810      0.00000
     22      11.7775      0.00000
     23      11.9391      0.00000
     24      12.9243      0.00000
     25      12.9704      0.00000
     26      13.5798      0.00000
     27      13.8900      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7878      2.00000
      2     -16.2344      2.00000
      3     -15.3951      2.00000
      4     -15.2010      2.00000
      5     -11.7053      2.00000
      6      -9.8517      2.00000
      7      -9.5061      2.00000
      8      -7.7728      2.00000
      9      -6.4061      2.00000
     10      -6.1460      2.00000
     11      -5.2526      2.00000
     12      -5.0535      2.00000
     13      -3.6044      2.00000
     14      -3.4459      2.00000
     15      -2.3515      2.00000
     16      -1.4707      2.00000
     17       0.7783      2.00000
     18       2.1741      2.00000
     19       2.3989      2.00000
     20       3.3344      2.00000
     21      10.2627      0.00000
     22      10.4884      0.00000
     23      10.8219      0.00000
     24      11.3280      0.00000
     25      11.9143      0.00000
     26      12.8127      0.00000
     27      15.4066      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3405      2.00000
      2     -16.9405      2.00000
      3     -15.8876      2.00000
      4     -15.1955      2.00000
      5     -11.0689      2.00000
      6     -10.6142      2.00000
      7      -9.4907      2.00000
      8      -7.3932      2.00000
      9      -6.1457      2.00000
     10      -4.8891      2.00000
     11      -4.7552      2.00000
     12      -4.2611      2.00000
     13      -3.9472      2.00000
     14      -3.8219      2.00000
     15      -2.9769      2.00000
     16      -1.8218      2.00000
     17       1.0485      2.00000
     18       1.6386      2.00000
     19       1.7808      2.00000
     20       3.0446      2.00000
     21      10.4074      0.00000
     22      11.1049      0.00000
     23      12.0631      0.00000
     24      12.4208      0.00000
     25      12.8689      0.00000
     26      12.9309      0.00000
     27      14.1761      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.0180      2.00000
      2     -19.0173      2.00000
      3     -15.2001      2.00000
      4     -15.1982      2.00000
      5     -11.7899      2.00000
      6     -11.7873      2.00000
      7      -6.7043      2.00000
      8      -6.7010      2.00000
      9      -5.9527      2.00000
     10      -5.9508      2.00000
     11      -4.7648      2.00000
     12      -4.7641      2.00000
     13      -3.0847      2.00000
     14      -3.0832      2.00000
     15      -2.8678      2.00000
     16      -2.8669      2.00000
     17       1.1280      2.00000
     18       1.1337      2.00000
     19       2.0686      2.00000
     20       2.0700      2.00000
     21      11.4084      0.00000
     22      11.4111      0.00000
     23      11.8273      0.00000
     24      11.8293      0.00000
     25      13.5567      0.00000
     26      13.5578      0.00000
     27      13.9755      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4304      2.00000
      2     -17.7745      2.00000
      3     -14.9081      2.00000
      4     -14.2304      2.00000
      5     -11.5730      2.00000
      6     -11.2479      2.00000
      7      -7.8362      2.00000
      8      -7.5545      2.00000
      9      -7.4058      2.00000
     10      -6.6637      2.00000
     11      -4.9311      2.00000
     12      -4.0332      2.00000
     13      -3.8085      2.00000
     14      -3.1174      2.00000
     15      -2.9050      2.00000
     16      -1.3026      2.00000
     17       0.6976      2.00000
     18       1.9309      2.00000
     19       2.1281      2.00000
     20       3.0982      2.00000
     21      10.1833      0.00000
     22      10.8627      0.00000
     23      11.3889      0.00000
     24      11.8096      0.00000
     25      12.3546      0.00000
     26      13.1615      0.00000
     27      14.3264      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9982      2.00000
      2     -17.3400      2.00000
      3     -16.6004      2.00000
      4     -14.7658      2.00000
      5     -11.5669      2.00000
      6      -9.6928      2.00000
      7      -9.0591      2.00000
      8      -6.9496      2.00000
      9      -6.4432      2.00000
     10      -5.7057      2.00000
     11      -5.4809      2.00000
     12      -3.8919      2.00000
     13      -3.7454      2.00000
     14      -3.0888      2.00000
     15      -2.8199      2.00000
     16      -1.8623      2.00000
     17       0.9499      2.00000
     18       1.5647      2.00000
     19       1.7008      2.00000
     20       2.4931      2.00000
     21      10.2485      0.00000
     22      11.3723      0.00000
     23      12.0307      0.00000
     24      12.6556      0.00000
     25      12.8615      0.00000
     26      13.4559      0.00000
     27      13.8796      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6852      2.00000
      2     -18.6479      2.00000
      3     -16.2169      2.00000
      4     -16.1754      2.00000
      5     -10.8402      2.00000
      6     -10.7000      2.00000
      7      -7.6084      2.00000
      8      -7.4523      2.00000
      9      -5.4388      2.00000
     10      -5.1493      2.00000
     11      -4.5726      2.00000
     12      -4.3877      2.00000
     13      -3.1256      2.00000
     14      -3.0847      2.00000
     15      -2.9885      2.00000
     16      -2.8407      2.00000
     17       0.8232      2.00000
     18       1.1906      2.00000
     19       1.2589      2.00000
     20       1.8988      2.00000
     21      11.1181      0.00000
     22      11.2175      0.00000
     23      11.8935      0.00000
     24      12.2373      0.00000
     25      13.1684      0.00000
     26      13.6408      0.00000
     27      14.2154      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9692      2.00000
      2     -17.3757      2.00000
      3     -16.6227      2.00000
      4     -14.7686      2.00000
      5     -11.6426      2.00000
      6      -9.6320      2.00000
      7      -8.9997      2.00000
      8      -6.6846      2.00000
      9      -6.6691      2.00000
     10      -5.6813      2.00000
     11      -5.5702      2.00000
     12      -3.7633      2.00000
     13      -3.7360      2.00000
     14      -2.9138      2.00000
     15      -2.8546      2.00000
     16      -1.8081      2.00000
     17       0.6008      2.00000
     18       1.2523      2.00000
     19       1.7529      2.00000
     20       2.7692      2.00000
     21      10.4102      0.00000
     22      11.4175      0.00000
     23      11.6111      0.00000
     24      12.1483      0.00000
     25      13.0339      0.00000
     26      13.1823      0.00000
     27      13.9546      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.4093      2.00000
      2     -19.3615      2.00000
      3     -14.2170      2.00000
      4     -14.1927      2.00000
      5     -11.5529      2.00000
      6     -11.5313      2.00000
      7      -8.3046      2.00000
      8      -8.1220      2.00000
      9      -6.1591      2.00000
     10      -5.9465      2.00000
     11      -4.9404      2.00000
     12      -4.8782      2.00000
     13      -3.7809      2.00000
     14      -3.1456      2.00000
     15      -1.9599      2.00000
     16      -1.7360      2.00000
     17       1.0575      2.00000
     18       1.3634      2.00000
     19       2.0450      2.00000
     20       2.3996      2.00000
     21      10.3062      0.00000
     22      11.3897      0.00000
     23      12.1139      0.00000
     24      12.2571      0.00000
     25      12.7439      0.00000
     26      13.0562      0.00000
     27      14.3204      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9710      2.00000
      2     -18.9176      2.00000
      3     -15.7264      2.00000
      4     -15.6907      2.00000
      5     -10.6761      2.00000
      6     -10.4916      2.00000
      7      -7.4057      2.00000
      8      -7.2871      2.00000
      9      -6.7104      2.00000
     10      -6.6247      2.00000
     11      -4.5868      2.00000
     12      -4.3631      2.00000
     13      -3.5702      2.00000
     14      -3.0022      2.00000
     15      -2.0420      2.00000
     16      -1.9870      2.00000
     17       0.8027      2.00000
     18       1.0236      2.00000
     19       1.4304      2.00000
     20       2.0786      2.00000
     21      10.6513      0.00000
     22      11.2104      0.00000
     23      11.6617      0.00000
     24      12.5199      0.00000
     25      13.1011      0.00000
     26      13.5195      0.00000
     27      14.1001      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6849      2.00000
      2     -17.6841      2.00000
      3     -17.6314      2.00000
      4     -17.6307      2.00000
      5      -9.2563      2.00000
      6      -9.2494      2.00000
      7      -8.9745      2.00000
      8      -8.9682      2.00000
      9      -4.3393      2.00000
     10      -4.3341      2.00000
     11      -4.1907      2.00000
     12      -4.1875      2.00000
     13      -3.2219      2.00000
     14      -3.2086      2.00000
     15      -3.1572      2.00000
     16      -3.1431      2.00000
     17       0.4883      2.00000
     18       0.4952      2.00000
     19       1.2993      2.00000
     20       1.3044      2.00000
     21      11.6522      0.00000
     22      11.6626      0.00000
     23      12.1425      0.00000
     24      12.1464      0.00000
     25      13.1869      0.00000
     26      13.2125      0.00000
     27      13.6437      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.603  12.757  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.757  16.945  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.948  -0.001   0.001   7.752   0.003  -0.002
  0.006   0.007  -0.001  -3.945  -0.000   0.003   7.746   0.001
 -0.002  -0.003   0.001  -0.000  -3.949  -0.002   0.001   7.753
  0.008   0.010   7.752   0.003  -0.002 -17.324  -0.007   0.003
 -0.017  -0.022   0.003   7.746   0.001  -0.007 -17.310  -0.004
  0.006   0.008  -0.002   0.001   7.753   0.003  -0.004 -17.328
 total augmentation occupancy for first ion, spin component:           1
  7.310  -3.231  -0.098   0.086  -0.008  -0.026   0.032  -0.007
 -3.231   1.523   0.099  -0.137   0.036   0.018  -0.025   0.006
 -0.098   0.099   1.527  -0.077   0.010   0.139   0.004  -0.003
  0.086  -0.137  -0.077   1.625  -0.055   0.004   0.130   0.002
 -0.008   0.036   0.010  -0.055   1.492  -0.003   0.002   0.139
 -0.026   0.018   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.025   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  149.9000: real time  150.6336
    FORNL :  cpu time    0.0434: real time    0.0435
    STRESS:  cpu time    0.1171: real time    0.1175
    FORCOR:  cpu time    0.0982: real time    0.0985
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96396

 E6    (eV) :    -1.0384
 E8    (eV) :    -0.9256
 % E8        : 47.13
    FORVDW:  cpu time    0.1450: real time    0.1458

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.00283    91.00283    91.00283
  Ewald     179.00056     3.64805 -1271.42255    -0.06099     0.07480    -0.98546
  Hartree   586.52151   486.34920  -351.51310    -0.01183     0.03747    -0.61948
  E(xc)    -131.26756  -131.46832  -132.23975    -0.00050     0.00020     0.00002
  Local   -1290.17027 -1024.14176  1048.07688     0.06047    -0.10584     1.56247
  n-local   -71.46239   -74.59462   -82.97133    -0.00034     0.00036    -0.00826
  augment     2.50468     2.91015     4.27861     0.00032    -0.00018     0.00104
  Kinetic   672.96638   685.65062   733.93078     0.01418    -0.00790     0.04363
  Fock      -37.05792   -37.23130   -37.47034     0.00020    -0.00010     0.00015
  vdW        -1.97283    -2.00497    -1.88596    -0.00000    -0.00000    -0.00034
  -------------------------------------------------------------------------------------
  Total       0.06498     0.11989    -0.21394     0.00151    -0.00121    -0.00622
  in kB       1.32993     2.45386    -4.37883     0.03087    -0.02471    -0.12739
  external pressure =       -0.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.28
      direct lattice vectors                 reciprocal lattice vectors
     3.984749824  0.000051458 -0.002565160     0.251025912  0.000003916  0.107384644
    -0.000119955  4.286521391  0.000124107     0.000067207  0.233286243  0.109080190
    -1.960938966 -2.142841896  4.584034223     0.000140469 -0.000006314  0.218205596

  length of vectors
     3.984750650  4.286521395  5.426824373     0.273030164  0.257528568  0.218205642


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.667E+01 -.353E+02 0.116E+03   0.845E+01 0.378E+02 -.121E+03   -.171E+01 -.242E+01 0.490E+01
   -.688E+01 0.353E+02 -.116E+03   0.868E+01 -.378E+02 0.121E+03   -.171E+01 0.243E+01 -.489E+01
   -.683E+01 -.353E+02 -.116E+03   0.863E+01 0.378E+02 0.121E+03   -.171E+01 -.242E+01 -.489E+01
   -.667E+01 0.352E+02 0.116E+03   0.846E+01 -.378E+02 -.121E+03   -.171E+01 0.242E+01 0.489E+01
   -.966E+01 -.237E+02 0.607E+02   0.112E+02 0.261E+02 -.663E+02   -.152E+01 -.228E+01 0.539E+01
   -.982E+01 0.237E+02 -.608E+02   0.114E+02 -.261E+02 0.664E+02   -.154E+01 0.228E+01 -.539E+01
   -.982E+01 -.237E+02 -.608E+02   0.114E+02 0.261E+02 0.664E+02   -.154E+01 -.228E+01 -.539E+01
   -.968E+01 0.238E+02 0.608E+02   0.113E+02 -.261E+02 -.664E+02   -.153E+01 0.229E+01 0.539E+01
   0.123E+02 -.394E+02 0.126E+03   -.200E+02 0.504E+02 -.144E+03   0.708E+01 -.101E+02 0.161E+02
   0.122E+02 0.394E+02 -.126E+03   -.198E+02 -.504E+02 0.143E+03   0.706E+01 0.101E+02 -.161E+02
   0.122E+02 -.394E+02 -.126E+03   -.198E+02 0.504E+02 0.144E+03   0.706E+01 -.101E+02 -.161E+02
   0.123E+02 0.394E+02 0.126E+03   -.200E+02 -.504E+02 -.143E+03   0.708E+01 0.101E+02 0.161E+02
 -----------------------------------------------------------------------------------------------
   -.170E+02 -.647E-02 -.703E-02   -.107E-13 0.711E-14 0.000E+00   0.153E+02 0.646E-02 0.658E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34102      1.71525      4.10569         0.009803      0.010184     -0.001563
      0.31045      0.32650      0.72235         0.008692     -0.009334     -0.001535
      2.30286      1.71477      0.72135         0.008841      0.008926     -0.001307
     -1.65126      0.32699      4.10775         0.009573     -0.012179     -0.004975
      0.62337      2.12505      3.13585         0.004277     -0.004624      0.027645
      0.59480     -0.08454      1.69109         0.005839      0.008189     -0.021086
      2.58759      2.12457      1.69053         0.006114     -0.005003     -0.024009
      2.61673     -0.08422      3.13630         0.000137      0.009046      0.021274
     -1.12042      1.66708      4.19725        -0.014110      0.028565     -0.000688
      2.83369      0.37491      0.62970        -0.012745     -0.030655      0.006979
      0.84122      1.66668      0.63223        -0.012302      0.027808      0.001917
      0.87204      0.37531      4.19635        -0.014120     -0.030923     -0.002651
 -----------------------------------------------------------------------------------
    total drift:                                0.000439     -0.000243     -0.000189


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09325120 eV

  energy  without entropy=      -97.09325120  energy(sigma->0) =      -97.09325120
  enthalpy is  TOTEN    =       -97.09320235 eV   P V=        0.00004886

 d Force = 0.2762783E-04[ 0.262E-04, 0.291E-04]  d Energy = 0.4326290E-05 0.233E-04
 d Force =-0.1234560E+00[-0.123E+00,-0.123E+00]  d Ewald  =-0.2430904E+00 0.120E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1028


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0110
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0147: real time    0.0148
    CHARGE:  cpu time    0.0696: real time    0.0698
 writing wavefunctions
     LOOP+:  cpu time  841.2351: real time  845.4582


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.0972
    SETDIJ:  cpu time    0.0053: real time    0.0053
    TRIAL :  cpu time   98.5051: real time   98.7673
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.6807: real time   98.9435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1824053E-02  (-0.1543789E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436081 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.03046006
  Ewald energy   TEWEN  =     -1089.98309190
  -Hartree energ DENC   =      -720.96290294
  -exchange      EXHF   =        92.49130250
  -V(xc)+E(xc)   XCENC  =       120.81514139
  PAW double counting   =      3696.42780662    -3706.13111090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.86293175
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12746729 eV

  energy without entropy =      -95.12746729  energy(sigma->0) =      -95.12746729
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.0966
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   98.4590: real time   98.9156
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.6301: real time   99.0871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1010403E-02  (-0.4634800E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436232 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.03046006
  Ewald energy   TEWEN  =     -1089.98309190
  -Hartree energ DENC   =      -720.36687612
  -exchange      EXHF   =        92.47962754
  -V(xc)+E(xc)   XCENC  =       120.79938138
  PAW double counting   =      3696.10228736    -3705.80285445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.43527120
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12847769 eV

  energy without entropy =      -95.12847769  energy(sigma->0) =      -95.12847769
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.3463: real time   98.7549
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.5175: real time   98.9266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2677033E-03  (-0.1456508E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4439513 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.03046006
  Ewald energy   TEWEN  =     -1089.98309190
  -Hartree energ DENC   =      -720.14564039
  -exchange      EXHF   =        92.47718094
  -V(xc)+E(xc)   XCENC  =       120.79575935
  PAW double counting   =      3695.18879921    -3704.88921481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.65085748
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12874539 eV

  energy without entropy =      -95.12874539  energy(sigma->0) =      -95.12874539
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0967
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   98.1071: real time   98.5390
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.2780: real time   98.7122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8554870E-04  (-0.4112180E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4441408 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.03046006
  Ewald energy   TEWEN  =     -1089.98309190
  -Hartree energ DENC   =      -720.22581069
  -exchange      EXHF   =        92.48053308
  -V(xc)+E(xc)   XCENC  =       120.80005724
  PAW double counting   =      3694.45678080    -3704.15847314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.57714603
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12883094 eV

  energy without entropy =      -95.12883094  energy(sigma->0) =      -95.12883094
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   98.0948: real time   98.5235
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.2644: real time   98.6935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1886484E-04  (-0.1285034E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4441231 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.03046006
  Ewald energy   TEWEN  =     -1089.98309190
  -Hartree energ DENC   =      -720.32146851
  -exchange      EXHF   =        92.48273647
  -V(xc)+E(xc)   XCENC  =       120.80313406
  PAW double counting   =      3694.29129262    -3703.99374884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.48602340
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12884981 eV

  energy without entropy =      -95.12884981  energy(sigma->0) =      -95.12884981
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.0972
    SETDIJ:  cpu time    0.0038: real time    0.0038
    TRIAL :  cpu time   98.6124: real time   98.8828
    CORREC:  cpu time    0.0003: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.7833: real time   99.0542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7351793E-05  (-0.9353709E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4440429 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.03046006
  Ewald energy   TEWEN  =     -1089.98309190
  -Hartree energ DENC   =      -720.33614411
  -exchange      EXHF   =        92.48231999
  -V(xc)+E(xc)   XCENC  =       120.80284832
  PAW double counting   =      3694.51914015    -3704.22151247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.47073684
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12885716 eV

  energy without entropy =      -95.12885716  energy(sigma->0) =      -95.12885716
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0963
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.0727: real time   98.6725
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.2436: real time   98.8439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5781184E-05  (-0.3815249E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4440266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.03046006
  Ewald energy   TEWEN  =     -1089.98309190
  -Hartree energ DENC   =      -720.30994230
  -exchange      EXHF   =        92.48116491
  -V(xc)+E(xc)   XCENC  =       120.80146306
  PAW double counting   =      3694.72378901    -3704.42582838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.49473704
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12886294 eV

  energy without entropy =      -95.12886294  energy(sigma->0) =      -95.12886294
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   98.4561: real time   98.7078
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.6275: real time   98.8796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2376374E-05  (-0.1592649E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4440548 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.03046006
  Ewald energy   TEWEN  =     -1089.98309190
  -Hartree energ DENC   =      -720.29911685
  -exchange      EXHF   =        92.48082841
  -V(xc)+E(xc)   XCENC  =       120.80102620
  PAW double counting   =      3694.73331494    -3704.43528226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.50486354
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12886532 eV

  energy without entropy =      -95.12886532  energy(sigma->0) =      -95.12886532
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.1083: real time   98.5524
    CORREC:  cpu time    0.0003: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.2790: real time   98.7235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1046047E-05  (-0.6119968E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4440772 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.03046006
  Ewald energy   TEWEN  =     -1089.98309190
  -Hartree energ DENC   =      -720.30463619
  -exchange      EXHF   =        92.48105388
  -V(xc)+E(xc)   XCENC  =       120.80128910
  PAW double counting   =      3694.67589777    -3704.37796801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.49973071
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12886636 eV

  energy without entropy =      -95.12886636  energy(sigma->0) =      -95.12886636
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.2838: real time   98.7034
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   98.0865: real time   98.3621
    CHARGE:  cpu time    0.0705: real time    0.0707
    --------------------------------------------
      LOOP:  cpu time  196.5422: real time  197.2378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3954174E-06  (-0.2396027E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4440815 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.03046006
  Ewald energy   TEWEN  =     -1089.98309190
  -Hartree energ DENC   =      -720.31015440
  -exchange      EXHF   =        92.48125747
  -V(xc)+E(xc)   XCENC  =       120.80151928
  PAW double counting   =      3694.65201855    -3704.35416759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.49455646
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12886676 eV

  energy without entropy =      -95.12886676  energy(sigma->0) =      -95.12886676
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8691


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.9003       2 -48.9010       3 -48.9006       4 -48.9006       5 -30.2435
       6 -30.2441       7 -30.2439       8 -30.2449       9 -60.7425      10 -60.7418
      11 -60.7425      12 -60.7417
 
 
 
 E-fermi :   3.5501     XC(G=0):  -8.4538     alpha+bet :-10.9755


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8413      2.00000
      2     -16.0771      2.00000
      3     -15.3572      2.00000
      4     -15.1597      2.00000
      5     -11.6979      2.00000
      6      -9.9567      2.00000
      7      -9.2112      2.00000
      8      -7.5418      2.00000
      9      -7.1784      2.00000
     10      -6.2102      2.00000
     11      -5.5274      2.00000
     12      -4.8398      2.00000
     13      -4.2708      2.00000
     14      -3.5108      2.00000
     15      -2.1662      2.00000
     16      -1.3607      2.00000
     17       1.3278      2.00000
     18       2.1756      2.00000
     19       3.0030      2.00000
     20       3.1192      2.00000
     21      10.3972      0.00000
     22      11.0696      0.00000
     23      11.2593      0.00000
     24      12.3816      0.00000
     25      12.9250      0.00000
     26      12.9391      0.00000
     27      14.2657      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3760      2.00000
      2     -16.9047      2.00000
      3     -15.7845      2.00000
      4     -15.1790      2.00000
      5     -11.1454      2.00000
      6     -10.5500      2.00000
      7      -9.5129      2.00000
      8      -7.0753      2.00000
      9      -6.5662      2.00000
     10      -5.0205      2.00000
     11      -4.8442      2.00000
     12      -4.3524      2.00000
     13      -4.1211      2.00000
     14      -3.6595      2.00000
     15      -2.9113      2.00000
     16      -2.0799      2.00000
     17       1.6221      2.00000
     18       1.6307      2.00000
     19       2.2822      2.00000
     20       2.6816      2.00000
     21      10.6168      0.00000
     22      11.9047      0.00000
     23      12.2340      0.00000
     24      12.3386      0.00000
     25      13.1875      0.00000
     26      13.2347      0.00000
     27      13.7303      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.0136      2.00000
      2     -19.0129      2.00000
      3     -15.1929      2.00000
      4     -15.1912      2.00000
      5     -11.7831      2.00000
      6     -11.7805      2.00000
      7      -6.7142      2.00000
      8      -6.7117      2.00000
      9      -5.9333      2.00000
     10      -5.9320      2.00000
     11      -4.7675      2.00000
     12      -4.7670      2.00000
     13      -3.0906      2.00000
     14      -3.0889      2.00000
     15      -2.8610      2.00000
     16      -2.8604      2.00000
     17       1.1155      2.00000
     18       1.1204      2.00000
     19       2.0874      2.00000
     20       2.0889      2.00000
     21      11.4356      0.00000
     22      11.4367      0.00000
     23      11.8356      0.00000
     24      11.8372      0.00000
     25      13.5615      0.00000
     26      13.5617      0.00000
     27      13.9844      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4668      2.00000
      2     -17.7152      2.00000
      3     -14.8794      2.00000
      4     -14.1646      2.00000
      5     -11.5912      2.00000
      6     -11.1705      2.00000
      7      -7.8435      2.00000
      8      -7.6501      2.00000
      9      -7.5424      2.00000
     10      -6.4784      2.00000
     11      -5.4895      2.00000
     12      -3.9767      2.00000
     13      -3.8334      2.00000
     14      -2.9998      2.00000
     15      -2.9123      2.00000
     16      -1.3512      2.00000
     17       1.0126      2.00000
     18       2.0386      2.00000
     19       2.5310      2.00000
     20       2.7590      2.00000
     21       9.7907      0.00000
     22      11.1706      0.00000
     23      12.0086      0.00000
     24      12.3361      0.00000
     25      12.6403      0.00000
     26      13.2470      0.00000
     27      13.6301      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9931      2.00000
      2     -17.3337      2.00000
      3     -16.5969      2.00000
      4     -14.7600      2.00000
      5     -11.5593      2.00000
      6      -9.6899      2.00000
      7      -9.0493      2.00000
      8      -6.9523      2.00000
      9      -6.4359      2.00000
     10      -5.7148      2.00000
     11      -5.4755      2.00000
     12      -3.8938      2.00000
     13      -3.7340      2.00000
     14      -3.0891      2.00000
     15      -2.8156      2.00000
     16      -1.8617      2.00000
     17       0.9594      2.00000
     18       1.5613      2.00000
     19       1.6859      2.00000
     20       2.5136      2.00000
     21      10.2485      0.00000
     22      11.3875      0.00000
     23      12.0409      0.00000
     24      12.6639      0.00000
     25      12.8791      0.00000
     26      13.4367      0.00000
     27      13.8834      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6807      2.00000
      2     -18.6431      2.00000
      3     -16.2107      2.00000
      4     -16.1692      2.00000
      5     -10.8325      2.00000
      6     -10.6930      2.00000
      7      -7.6146      2.00000
      8      -7.4566      2.00000
      9      -5.4274      2.00000
     10      -5.1320      2.00000
     11      -4.5744      2.00000
     12      -4.3846      2.00000
     13      -3.1232      2.00000
     14      -3.0829      2.00000
     15      -2.9898      2.00000
     16      -2.8434      2.00000
     17       0.8145      2.00000
     18       1.1941      2.00000
     19       1.2617      2.00000
     20       1.9159      2.00000
     21      11.1322      0.00000
     22      11.2196      0.00000
     23      11.8906      0.00000
     24      12.2311      0.00000
     25      13.1843      0.00000
     26      13.6415      0.00000
     27      14.2131      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0214      2.00000
      2     -17.2982      2.00000
      3     -16.5739      2.00000
      4     -14.7588      2.00000
      5     -11.4801      2.00000
      6      -9.7536      2.00000
      7      -9.1022      2.00000
      8      -7.0919      2.00000
      9      -6.2760      2.00000
     10      -5.7800      2.00000
     11      -5.4106      2.00000
     12      -3.9804      2.00000
     13      -3.7678      2.00000
     14      -3.2671      2.00000
     15      -2.8074      2.00000
     16      -1.9087      2.00000
     17       1.3542      2.00000
     18       1.6650      2.00000
     19       2.0088      2.00000
     20       2.1064      2.00000
     21       9.9849      0.00000
     22      11.7831      0.00000
     23      11.9441      0.00000
     24      12.9257      0.00000
     25      12.9681      0.00000
     26      13.5863      0.00000
     27      13.8941      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.4037      2.00000
      2     -19.3559      2.00000
      3     -14.2127      2.00000
      4     -14.1893      2.00000
      5     -11.5489      2.00000
      6     -11.5248      2.00000
      7      -8.2989      2.00000
      8      -8.1171      2.00000
      9      -6.1571      2.00000
     10      -5.9449      2.00000
     11      -4.9370      2.00000
     12      -4.8742      2.00000
     13      -3.7786      2.00000
     14      -3.1411      2.00000
     15      -1.9571      2.00000
     16      -1.7312      2.00000
     17       1.0566      2.00000
     18       1.3654      2.00000
     19       2.0476      2.00000
     20       2.4005      2.00000
     21      10.3148      0.00000
     22      11.3984      0.00000
     23      12.1149      0.00000
     24      12.2521      0.00000
     25      12.7529      0.00000
     26      13.0637      0.00000
     27      14.3183      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9656      2.00000
      2     -18.9119      2.00000
      3     -15.7217      2.00000
      4     -15.6858      2.00000
      5     -10.6724      2.00000
      6     -10.4872      2.00000
      7      -7.4035      2.00000
      8      -7.2845      2.00000
      9      -6.7050      2.00000
     10      -6.6187      2.00000
     11      -4.5828      2.00000
     12      -4.3602      2.00000
     13      -3.5679      2.00000
     14      -2.9972      2.00000
     15      -2.0388      2.00000
     16      -1.9837      2.00000
     17       0.8019      2.00000
     18       1.0268      2.00000
     19       1.4308      2.00000
     20       2.0821      2.00000
     21      10.6580      0.00000
     22      11.2143      0.00000
     23      11.6656      0.00000
     24      12.5222      0.00000
     25      13.0981      0.00000
     26      13.5246      0.00000
     27      14.1046      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6798      2.00000
      2     -17.6789      2.00000
      3     -17.6258      2.00000
      4     -17.6253      2.00000
      5      -9.2544      2.00000
      6      -9.2463      2.00000
      7      -8.9712      2.00000
      8      -8.9639      2.00000
      9      -4.3348      2.00000
     10      -4.3297      2.00000
     11      -4.1837      2.00000
     12      -4.1805      2.00000
     13      -3.2194      2.00000
     14      -3.2066      2.00000
     15      -3.1538      2.00000
     16      -3.1410      2.00000
     17       0.4865      2.00000
     18       0.4942      2.00000
     19       1.3038      2.00000
     20       1.3095      2.00000
     21      11.6592      0.00000
     22      11.6689      0.00000
     23      12.1432      0.00000
     24      12.1485      0.00000
     25      13.1868      0.00000
     26      13.2127      0.00000
     27      13.6358      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.8118      2.00000
      2     -16.1518      2.00000
      3     -15.3759      2.00000
      4     -15.1786      2.00000
      5     -11.6977      2.00000
      6      -9.9007      2.00000
      7      -9.3711      2.00000
      8      -7.7085      2.00000
      9      -6.7392      2.00000
     10      -6.1747      2.00000
     11      -5.3064      2.00000
     12      -5.0793      2.00000
     13      -3.8807      2.00000
     14      -3.4801      2.00000
     15      -2.2356      2.00000
     16      -1.4107      2.00000
     17       1.0299      2.00000
     18       2.1268      2.00000
     19       2.5982      2.00000
     20       3.3929      2.00000
     21      10.4196      0.00000
     22      10.7616      0.00000
     23      11.1320      0.00000
     24      11.3913      0.00000
     25      12.4568      0.00000
     26      12.8855      0.00000
     27      15.0493      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3350      2.00000
      2     -16.9365      2.00000
      3     -15.8792      2.00000
      4     -15.1934      2.00000
      5     -11.0587      2.00000
      6     -10.6119      2.00000
      7      -9.4852      2.00000
      8      -7.3884      2.00000
      9      -6.1474      2.00000
     10      -4.8935      2.00000
     11      -4.7514      2.00000
     12      -4.2648      2.00000
     13      -3.9352      2.00000
     14      -3.8167      2.00000
     15      -2.9759      2.00000
     16      -1.8170      2.00000
     17       1.0541      2.00000
     18       1.6253      2.00000
     19       1.7787      2.00000
     20       3.0623      2.00000
     21      10.4227      0.00000
     22      11.1152      0.00000
     23      12.0721      0.00000
     24      12.4291      0.00000
     25      12.8719      0.00000
     26      12.9326      0.00000
     27      14.2014      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0390      2.00000
      2     -18.9857      2.00000
      3     -15.2258      2.00000
      4     -15.1616      2.00000
      5     -11.8223      2.00000
      6     -11.7430      2.00000
      7      -6.7146      2.00000
      8      -6.6725      2.00000
      9      -6.2042      2.00000
     10      -5.6085      2.00000
     11      -5.0131      2.00000
     12      -4.6023      2.00000
     13      -3.0923      2.00000
     14      -3.0839      2.00000
     15      -2.9125      2.00000
     16      -2.8105      2.00000
     17       0.8335      2.00000
     18       1.5627      2.00000
     19       1.5911      2.00000
     20       2.4790      2.00000
     21      10.8539      0.00000
     22      11.7672      0.00000
     23      11.7741      0.00000
     24      11.9853      0.00000
     25      13.4693      0.00000
     26      13.5998      0.00000
     27      13.8293      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3755      2.00000
      2     -16.9036      2.00000
      3     -15.7857      2.00000
      4     -15.1796      2.00000
      5     -11.1489      2.00000
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      8      -7.0819      2.00000
      9      -6.5560      2.00000
     10      -5.0083      2.00000
     11      -4.8511      2.00000
     12      -4.3453      2.00000
     13      -4.1261      2.00000
     14      -3.6604      2.00000
     15      -2.9092      2.00000
     16      -2.0778      2.00000
     17       1.6174      2.00000
     18       1.6340      2.00000
     19       2.2983      2.00000
     20       2.6669      2.00000
     21      10.6165      0.00000
     22      11.8876      0.00000
     23      12.2134      0.00000
     24      12.3409      0.00000
     25      13.1854      0.00000
     26      13.2247      0.00000
     27      13.7091      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4245      2.00000
      2     -17.7692      2.00000
      3     -14.9042      2.00000
      4     -14.2270      2.00000
      5     -11.5661      2.00000
      6     -11.2442      2.00000
      7      -7.8330      2.00000
      8      -7.5483      2.00000
      9      -7.4020      2.00000
     10      -6.6606      2.00000
     11      -4.9301      2.00000
     12      -4.0310      2.00000
     13      -3.8041      2.00000
     14      -3.1139      2.00000
     15      -2.8997      2.00000
     16      -1.2990      2.00000
     17       0.6988      2.00000
     18       1.9319      2.00000
     19       2.1286      2.00000
     20       3.1020      2.00000
     21      10.1905      0.00000
     22      10.8701      0.00000
     23      11.3931      0.00000
     24      11.8081      0.00000
     25      12.3560      0.00000
     26      13.1593      0.00000
     27      14.3356      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9632      2.00000
      2     -17.3706      2.00000
      3     -16.6178      2.00000
      4     -14.7643      2.00000
      5     -11.6389      2.00000
      6      -9.6264      2.00000
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      8      -6.6807      2.00000
      9      -6.6659      2.00000
     10      -5.6793      2.00000
     11      -5.5634      2.00000
     12      -3.7589      2.00000
     13      -3.7338      2.00000
     14      -2.9097      2.00000
     15      -2.8490      2.00000
     16      -1.8047      2.00000
     17       0.6006      2.00000
     18       1.2531      2.00000
     19       1.7540      2.00000
     20       2.7738      2.00000
     21      10.4179      0.00000
     22      11.4245      0.00000
     23      11.6113      0.00000
     24      12.1469      0.00000
     25      13.0358      0.00000
     26      13.1871      0.00000
     27      13.9525      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6798      2.00000
      2     -18.6422      2.00000
      3     -16.2118      2.00000
      4     -16.1703      2.00000
      5     -10.8368      2.00000
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      8      -7.4482      2.00000
      9      -5.4354      2.00000
     10      -5.1453      2.00000
     11      -4.5672      2.00000
     12      -4.3824      2.00000
     13      -3.1220      2.00000
     14      -3.0810      2.00000
     15      -2.9841      2.00000
     16      -2.8357      2.00000
     17       0.8230      2.00000
     18       1.1900      2.00000
     19       1.2619      2.00000
     20       1.9027      2.00000
     21      11.1241      0.00000
     22      11.2232      0.00000
     23      11.8949      0.00000
     24      12.2375      0.00000
     25      13.1681      0.00000
     26      13.6455      0.00000
     27      14.2149      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9924      2.00000
      2     -17.3345      2.00000
      3     -16.5954      2.00000
      4     -14.7615      2.00000
      5     -11.5638      2.00000
      6      -9.6878      2.00000
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      8      -6.9463      2.00000
      9      -6.4386      2.00000
     10      -5.7020      2.00000
     11      -5.4773      2.00000
     12      -3.8908      2.00000
     13      -3.7429      2.00000
     14      -3.0843      2.00000
     15      -2.8148      2.00000
     16      -1.8567      2.00000
     17       0.9526      2.00000
     18       1.5640      2.00000
     19       1.7039      2.00000
     20       2.4943      2.00000
     21      10.2541      0.00000
     22      11.3784      0.00000
     23      12.0337      0.00000
     24      12.6541      0.00000
     25      12.8630      0.00000
     26      13.4610      0.00000
     27      13.8825      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.4108      2.00000
      2     -19.3484      2.00000
      3     -14.2079      2.00000
      4     -14.1949      2.00000
      5     -11.6172      2.00000
      6     -11.4562      2.00000
      7      -8.3115      2.00000
      8      -8.0848      2.00000
      9      -6.1329      2.00000
     10      -6.0045      2.00000
     11      -4.9926      2.00000
     12      -4.7824      2.00000
     13      -3.8232      2.00000
     14      -3.1466      2.00000
     15      -2.0045      2.00000
     16      -1.6664      2.00000
     17       1.2514      2.00000
     18       1.2961      2.00000
     19       1.8021      2.00000
     20       2.5619      2.00000
     21      10.2450      0.00000
     22      11.5886      0.00000
     23      11.8335      0.00000
     24      12.3545      0.00000
     25      12.4898      0.00000
     26      13.3454      0.00000
     27      14.0464      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9658      2.00000
      2     -18.9116      2.00000
      3     -15.7215      2.00000
      4     -15.6860      2.00000
      5     -10.6754      2.00000
      6     -10.4841      2.00000
      7      -7.3983      2.00000
      8      -7.2900      2.00000
      9      -6.7041      2.00000
     10      -6.6198      2.00000
     11      -4.5856      2.00000
     12      -4.3543      2.00000
     13      -3.5741      2.00000
     14      -2.9943      2.00000
     15      -2.0358      2.00000
     16      -1.9865      2.00000
     17       0.7979      2.00000
     18       1.0334      2.00000
     19       1.4378      2.00000
     20       2.0726      2.00000
     21      10.6567      0.00000
     22      11.2197      0.00000
     23      11.6587      0.00000
     24      12.5249      0.00000
     25      13.0917      0.00000
     26      13.5282      0.00000
     27      14.1202      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6739      2.00000
      2     -17.6734      2.00000
      3     -17.6318      2.00000
      4     -17.6311      2.00000
      5      -9.1403      2.00000
      6      -9.1397      2.00000
      7      -9.0851      2.00000
      8      -9.0845      2.00000
      9      -4.3298      2.00000
     10      -4.3293      2.00000
     11      -4.1807      2.00000
     12      -4.1803      2.00000
     13      -3.1904      2.00000
     14      -3.1891      2.00000
     15      -3.1678      2.00000
     16      -3.1666      2.00000
     17       0.7498      2.00000
     18       0.7511      2.00000
     19       1.0156      2.00000
     20       1.0164      2.00000
     21      11.7635      0.00000
     22      11.7648      0.00000
     23      12.1465      0.00000
     24      12.1479      0.00000
     25      13.3705      0.00000
     26      13.3717      0.00000
     27      13.5131      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9657      2.00000
      2     -18.9118      2.00000
      3     -15.7215      2.00000
      4     -15.6861      2.00000
      5     -10.6755      2.00000
      6     -10.4839      2.00000
      7      -7.3986      2.00000
      8      -7.2897      2.00000
      9      -6.7039      2.00000
     10      -6.6201      2.00000
     11      -4.5861      2.00000
     12      -4.3538      2.00000
     13      -3.5741      2.00000
     14      -2.9948      2.00000
     15      -2.0363      2.00000
     16      -1.9857      2.00000
     17       0.7976      2.00000
     18       1.0336      2.00000
     19       1.4389      2.00000
     20       2.0715      2.00000
     21      10.6576      0.00000
     22      11.2194      0.00000
     23      11.6583      0.00000
     24      12.5259      0.00000
     25      13.0929      0.00000
     26      13.5270      0.00000
     27      14.1090      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4668      2.00000
      2     -17.7152      2.00000
      3     -14.8795      2.00000
      4     -14.1647      2.00000
      5     -11.5912      2.00000
      6     -11.1705      2.00000
      7      -7.8443      2.00000
      8      -7.6499      2.00000
      9      -7.5420      2.00000
     10      -6.4783      2.00000
     11      -5.4892      2.00000
     12      -3.9766      2.00000
     13      -3.8333      2.00000
     14      -3.0003      2.00000
     15      -2.9119      2.00000
     16      -1.3511      2.00000
     17       1.0129      2.00000
     18       2.0383      2.00000
     19       2.5309      2.00000
     20       2.7588      2.00000
     21       9.7907      0.00000
     22      11.1706      0.00000
     23      12.0093      0.00000
     24      12.3359      0.00000
     25      12.6406      0.00000
     26      13.2443      0.00000
     27      13.6300      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9931      2.00000
      2     -17.3336      2.00000
      3     -16.5968      2.00000
      4     -14.7600      2.00000
      5     -11.5599      2.00000
      6      -9.6900      2.00000
      7      -9.0485      2.00000
      8      -6.9521      2.00000
      9      -6.4358      2.00000
     10      -5.7147      2.00000
     11      -5.4761      2.00000
     12      -3.8946      2.00000
     13      -3.7343      2.00000
     14      -3.0882      2.00000
     15      -2.8160      2.00000
     16      -1.8607      2.00000
     17       0.9609      2.00000
     18       1.5601      2.00000
     19       1.6866      2.00000
     20       2.5127      2.00000
     21      10.2489      0.00000
     22      11.3879      0.00000
     23      12.0408      0.00000
     24      12.6640      0.00000
     25      12.8780      0.00000
     26      13.4358      0.00000
     27      13.8813      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6806      2.00000
      2     -18.6431      2.00000
      3     -16.2108      2.00000
      4     -16.1691      2.00000
      5     -10.8334      2.00000
      6     -10.6921      2.00000
      7      -7.6137      2.00000
      8      -7.4577      2.00000
      9      -5.4276      2.00000
     10      -5.1320      2.00000
     11      -4.5747      2.00000
     12      -4.3842      2.00000
     13      -3.1229      2.00000
     14      -3.0821      2.00000
     15      -2.9898      2.00000
     16      -2.8445      2.00000
     17       0.8152      2.00000
     18       1.1941      2.00000
     19       1.2623      2.00000
     20       1.9147      2.00000
     21      11.1317      0.00000
     22      11.2195      0.00000
     23      11.8908      0.00000
     24      12.2316      0.00000
     25      13.1855      0.00000
     26      13.6415      0.00000
     27      14.2123      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0214      2.00000
      2     -17.2982      2.00000
      3     -16.5740      2.00000
      4     -14.7588      2.00000
      5     -11.4796      2.00000
      6      -9.7536      2.00000
      7      -9.1030      2.00000
      8      -7.0921      2.00000
      9      -6.2766      2.00000
     10      -5.7804      2.00000
     11      -5.4090      2.00000
     12      -3.9784      2.00000
     13      -3.7676      2.00000
     14      -3.2680      2.00000
     15      -2.8080      2.00000
     16      -1.9093      2.00000
     17       1.3534      2.00000
     18       1.6658      2.00000
     19       2.0095      2.00000
     20       2.1057      2.00000
     21       9.9845      0.00000
     22      11.7822      0.00000
     23      11.9437      0.00000
     24      12.9272      0.00000
     25      12.9705      0.00000
     26      13.5863      0.00000
     27      13.8949      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7817      2.00000
      2     -16.2269      2.00000
      3     -15.3944      2.00000
      4     -15.1972      2.00000
      5     -11.6981      2.00000
      6      -9.8443      2.00000
      7      -9.5071      2.00000
      8      -7.7701      2.00000
      9      -6.4016      2.00000
     10      -6.1379      2.00000
     11      -5.2502      2.00000
     12      -5.0523      2.00000
     13      -3.5986      2.00000
     14      -3.4440      2.00000
     15      -2.3492      2.00000
     16      -1.4653      2.00000
     17       0.7794      2.00000
     18       2.1756      2.00000
     19       2.3997      2.00000
     20       3.3397      2.00000
     21      10.2681      0.00000
     22      10.4946      0.00000
     23      10.8285      0.00000
     24      11.3311      0.00000
     25      11.9086      0.00000
     26      12.8087      0.00000
     27      15.4140      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3345      2.00000
      2     -16.9355      2.00000
      3     -15.8803      2.00000
      4     -15.1940      2.00000
      5     -11.0622      2.00000
      6     -10.6143      2.00000
      7      -9.4848      2.00000
      8      -7.3903      2.00000
      9      -6.1422      2.00000
     10      -4.8874      2.00000
     11      -4.7492      2.00000
     12      -4.2560      2.00000
     13      -3.9441      2.00000
     14      -3.8193      2.00000
     15      -2.9731      2.00000
     16      -1.8151      2.00000
     17       1.0493      2.00000
     18       1.6404      2.00000
     19       1.7816      2.00000
     20       3.0482      2.00000
     21      10.4160      0.00000
     22      11.1104      0.00000
     23      12.0654      0.00000
     24      12.4199      0.00000
     25      12.8651      0.00000
     26      12.9321      0.00000
     27      14.1814      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.0124      2.00000
      2     -19.0117      2.00000
      3     -15.1949      2.00000
      4     -15.1931      2.00000
      5     -11.7871      2.00000
      6     -11.7847      2.00000
      7      -6.7016      2.00000
      8      -6.6985      2.00000
      9      -5.9491      2.00000
     10      -5.9473      2.00000
     11      -4.7597      2.00000
     12      -4.7591      2.00000
     13      -3.0799      2.00000
     14      -3.0784      2.00000
     15      -2.8632      2.00000
     16      -2.8623      2.00000
     17       1.1300      2.00000
     18       1.1354      2.00000
     19       2.0701      2.00000
     20       2.0714      2.00000
     21      11.4148      0.00000
     22      11.4175      0.00000
     23      11.8323      0.00000
     24      11.8342      0.00000
     25      13.5517      0.00000
     26      13.5527      0.00000
     27      13.9745      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4244      2.00000
      2     -17.7692      2.00000
      3     -14.9042      2.00000
      4     -14.2270      2.00000
      5     -11.5660      2.00000
      6     -11.2442      2.00000
      7      -7.8335      2.00000
      8      -7.5486      2.00000
      9      -7.4015      2.00000
     10      -6.6605      2.00000
     11      -4.9298      2.00000
     12      -4.0307      2.00000
     13      -3.8043      2.00000
     14      -3.1140      2.00000
     15      -2.8995      2.00000
     16      -1.2988      2.00000
     17       0.6990      2.00000
     18       1.9315      2.00000
     19       2.1288      2.00000
     20       3.1018      2.00000
     21      10.1904      0.00000
     22      10.8695      0.00000
     23      11.3930      0.00000
     24      11.8097      0.00000
     25      12.3557      0.00000
     26      13.1590      0.00000
     27      14.3335      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9924      2.00000
      2     -17.3345      2.00000
      3     -16.5954      2.00000
      4     -14.7615      2.00000
      5     -11.5633      2.00000
      6      -9.6878      2.00000
      7      -9.0565      2.00000
      8      -6.9465      2.00000
      9      -6.4390      2.00000
     10      -5.7024      2.00000
     11      -5.4756      2.00000
     12      -3.8892      2.00000
     13      -3.7428      2.00000
     14      -3.0837      2.00000
     15      -2.8159      2.00000
     16      -1.8576      2.00000
     17       0.9522      2.00000
     18       1.5646      2.00000
     19       1.7032      2.00000
     20       2.4947      2.00000
     21      10.2537      0.00000
     22      11.3777      0.00000
     23      12.0343      0.00000
     24      12.6555      0.00000
     25      12.8636      0.00000
     26      13.4600      0.00000
     27      13.8829      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6798      2.00000
      2     -18.6422      2.00000
      3     -16.2119      2.00000
      4     -16.1701      2.00000
      5     -10.8375      2.00000
      6     -10.6966      2.00000
      7      -7.6060      2.00000
      8      -7.4489      2.00000
      9      -5.4355      2.00000
     10      -5.1453      2.00000
     11      -4.5675      2.00000
     12      -4.3820      2.00000
     13      -3.1214      2.00000
     14      -3.0803      2.00000
     15      -2.9844      2.00000
     16      -2.8367      2.00000
     17       0.8235      2.00000
     18       1.1916      2.00000
     19       1.2606      2.00000
     20       1.9018      2.00000
     21      11.1237      0.00000
     22      11.2228      0.00000
     23      11.8954      0.00000
     24      12.2381      0.00000
     25      13.1685      0.00000
     26      13.6456      0.00000
     27      14.2159      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9632      2.00000
      2     -17.3705      2.00000
      3     -16.6178      2.00000
      4     -14.7642      2.00000
      5     -11.6394      2.00000
      6      -9.6265      2.00000
      7      -8.9967      2.00000
      8      -6.6805      2.00000
      9      -6.6658      2.00000
     10      -5.6791      2.00000
     11      -5.5646      2.00000
     12      -3.7597      2.00000
     13      -3.7339      2.00000
     14      -2.9097      2.00000
     15      -2.8492      2.00000
     16      -1.8035      2.00000
     17       0.6019      2.00000
     18       1.2529      2.00000
     19       1.7539      2.00000
     20       2.7730      2.00000
     21      10.4193      0.00000
     22      11.4232      0.00000
     23      11.6111      0.00000
     24      12.1470      0.00000
     25      13.0343      0.00000
     26      13.1868      0.00000
     27      13.9542      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.4039      2.00000
      2     -19.3557      2.00000
      3     -14.2132      2.00000
      4     -14.1888      2.00000
      5     -11.5479      2.00000
      6     -11.5259      2.00000
      7      -8.3000      2.00000
      8      -8.1163      2.00000
      9      -6.1571      2.00000
     10      -5.9448      2.00000
     11      -4.9369      2.00000
     12      -4.8739      2.00000
     13      -3.7778      2.00000
     14      -3.1420      2.00000
     15      -1.9554      2.00000
     16      -1.7324      2.00000
     17       1.0580      2.00000
     18       1.3644      2.00000
     19       2.0464      2.00000
     20       2.4011      2.00000
     21      10.3145      0.00000
     22      11.3975      0.00000
     23      12.1138      0.00000
     24      12.2537      0.00000
     25      12.7536      0.00000
     26      13.0622      0.00000
     27      14.3180      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9657      2.00000
      2     -18.9118      2.00000
      3     -15.7217      2.00000
      4     -15.6858      2.00000
      5     -10.6727      2.00000
      6     -10.4871      2.00000
      7      -7.4038      2.00000
      8      -7.2845      2.00000
      9      -6.7046      2.00000
     10      -6.6187      2.00000
     11      -4.5834      2.00000
     12      -4.3592      2.00000
     13      -3.5673      2.00000
     14      -2.9983      2.00000
     15      -2.0383      2.00000
     16      -1.9839      2.00000
     17       0.8036      2.00000
     18       1.0257      2.00000
     19       1.4310      2.00000
     20       2.0811      2.00000
     21      10.6585      0.00000
     22      11.2140      0.00000
     23      11.6652      0.00000
     24      12.5233      0.00000
     25      13.0996      0.00000
     26      13.5222      0.00000
     27      14.1044      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6798      2.00000
      2     -17.6789      2.00000
      3     -17.6259      2.00000
      4     -17.6252      2.00000
      5      -9.2539      2.00000
      6      -9.2470      2.00000
      7      -8.9705      2.00000
      8      -8.9643      2.00000
      9      -4.3340      2.00000
     10      -4.3287      2.00000
     11      -4.1849      2.00000
     12      -4.1816      2.00000
     13      -3.2192      2.00000
     14      -3.2060      2.00000
     15      -3.1544      2.00000
     16      -3.1406      2.00000
     17       0.4884      2.00000
     18       0.4952      2.00000
     19       1.3024      2.00000
     20       1.3077      2.00000
     21      11.6588      0.00000
     22      11.6692      0.00000
     23      12.1441      0.00000
     24      12.1477      0.00000
     25      13.1866      0.00000
     26      13.2120      0.00000
     27      13.6480      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.603  12.757  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.757  16.945  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.948  -0.001   0.001   7.752   0.003  -0.002
  0.006   0.007  -0.001  -3.945  -0.000   0.003   7.745   0.001
 -0.002  -0.003   0.001  -0.000  -3.949  -0.002   0.001   7.753
  0.008   0.010   7.752   0.003  -0.002 -17.324  -0.007   0.003
 -0.017  -0.022   0.003   7.745   0.001  -0.007 -17.309  -0.004
  0.006   0.008  -0.002   0.001   7.753   0.003  -0.004 -17.327
 total augmentation occupancy for first ion, spin component:           1
  7.309  -3.230  -0.097   0.085  -0.008  -0.026   0.032  -0.007
 -3.230   1.523   0.098  -0.136   0.036   0.018  -0.024   0.006
 -0.097   0.098   1.526  -0.077   0.011   0.139   0.004  -0.003
  0.085  -0.136  -0.077   1.626  -0.055   0.004   0.130   0.002
 -0.008   0.036   0.011  -0.055   1.492  -0.003   0.002   0.139
 -0.026   0.018   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0034
    FORHF :  cpu time  149.6647: real time  150.3737
    FORNL :  cpu time    0.0434: real time    0.0435
    STRESS:  cpu time    0.1164: real time    0.1167
    FORCOR:  cpu time    0.0980: real time    0.0982
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96452

 E6    (eV) :    -1.0387
 E8    (eV) :    -0.9258
 % E8        : 47.13
    FORVDW:  cpu time    0.1452: real time    0.1455

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.03046    91.03046    91.03046
  Ewald     177.43300     2.23131 -1269.64965    -0.05664     0.07227    -1.02506
  Hartree   585.41697   485.23127  -350.33772    -0.01095     0.03576    -0.63981
  E(xc)    -131.26705  -131.46704  -132.23526    -0.00046     0.00019    -0.00005
  Local   -1287.57912 -1021.64739  1045.15741     0.05606    -0.10170     1.61910
  n-local   -71.44835   -74.57057   -82.97514    -0.00020     0.00031    -0.00881
  augment     2.50483     2.90877     4.27825     0.00029    -0.00018     0.00113
  Kinetic   672.96631   685.57307   733.93448     0.01224    -0.00731     0.04751
  Fock      -37.05424   -37.22788   -37.46900     0.00018    -0.00009     0.00017
  vdW        -1.97328    -2.00541    -1.88741    -0.00000    -0.00000    -0.00033
  -------------------------------------------------------------------------------------
  Total       0.02952     0.05658    -0.15357     0.00052    -0.00076    -0.00615
  in kB       0.60440     1.15835    -3.14420     0.01074    -0.01552    -0.12593
  external pressure =       -0.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.25
      direct lattice vectors                 reciprocal lattice vectors
     3.985063688  0.000063198 -0.002650898     0.251008496  0.000003385  0.107451133
    -0.000107354  4.287316594  0.000115726     0.000068904  0.233243185  0.109142601
    -1.961200006 -2.143254080  4.581479072     0.000145235 -0.000005890  0.218329538

  length of vectors
     3.985064571  4.287316597  5.424923409     0.273040310  0.257516010  0.218329587


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.664E+01 -.352E+02 0.116E+03   0.842E+01 0.377E+02 -.121E+03   -.171E+01 -.243E+01 0.490E+01
   -.686E+01 0.352E+02 -.116E+03   0.865E+01 -.377E+02 0.121E+03   -.172E+01 0.243E+01 -.489E+01
   -.680E+01 -.352E+02 -.116E+03   0.859E+01 0.377E+02 0.121E+03   -.172E+01 -.243E+01 -.489E+01
   -.664E+01 0.351E+02 0.116E+03   0.842E+01 -.377E+02 -.121E+03   -.171E+01 0.243E+01 0.489E+01
   -.966E+01 -.237E+02 0.607E+02   0.113E+02 0.261E+02 -.663E+02   -.152E+01 -.228E+01 0.540E+01
   -.982E+01 0.237E+02 -.607E+02   0.114E+02 -.261E+02 0.663E+02   -.154E+01 0.228E+01 -.539E+01
   -.983E+01 -.237E+02 -.607E+02   0.114E+02 0.261E+02 0.663E+02   -.154E+01 -.228E+01 -.540E+01
   -.968E+01 0.238E+02 0.607E+02   0.113E+02 -.261E+02 -.663E+02   -.153E+01 0.229E+01 0.540E+01
   0.123E+02 -.394E+02 0.126E+03   -.199E+02 0.503E+02 -.144E+03   0.708E+01 -.101E+02 0.161E+02
   0.122E+02 0.393E+02 -.126E+03   -.198E+02 -.503E+02 0.143E+03   0.706E+01 0.101E+02 -.161E+02
   0.121E+02 -.393E+02 -.126E+03   -.198E+02 0.503E+02 0.144E+03   0.707E+01 -.101E+02 -.162E+02
   0.123E+02 0.393E+02 0.126E+03   -.200E+02 -.503E+02 -.143E+03   0.708E+01 0.101E+02 0.161E+02
 -----------------------------------------------------------------------------------------------
   -.170E+02 -.740E-02 -.243E-02   0.000E+00 -.426E-13 0.000E+00   0.153E+02 0.756E-02 0.252E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34108      1.71577      4.10333        -0.001391     -0.007669     -0.000837
      0.31060      0.32636      0.72193        -0.000956      0.006828      0.001329
      2.30318      1.71530      0.72089        -0.001166     -0.007733      0.000922
     -1.65135      0.32680      4.10540        -0.001915      0.005994     -0.003665
      0.62334      2.12512      3.13363         0.006419      0.000240      0.020110
      0.59489     -0.08419      1.69058         0.007938      0.003586     -0.014783
      2.58787      2.12464      1.68994         0.007903     -0.000399     -0.017403
      2.61679     -0.08387      3.13398         0.002801      0.003676      0.013577
     -1.12078      1.66754      4.19441        -0.005325      0.016691     -0.001963
      2.83375      0.37479      0.62985        -0.004594     -0.018793      0.005173
      0.84114      1.66716      0.63236        -0.004159      0.016444      0.000933
      0.87184      0.37518      4.19344        -0.005553     -0.018865     -0.003393
 -----------------------------------------------------------------------------------
    total drift:                                0.002318      0.000068     -0.000167


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09338837 eV

  energy  without entropy=      -97.09338837  energy(sigma->0) =      -97.09338837
  enthalpy is  TOTEN    =       -97.09333953 eV   P V=        0.00004884

 d Force = 0.4814179E-05[-0.968E-05, 0.193E-04]  d Energy = 0.1371825E-03-0.132E-03
 d Force = 0.4752121E+00[ 0.475E+00, 0.475E+00]  d Ewald  = 0.1211401E+01-0.736E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1026


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000137  1 .order   -0.000129   -0.000168   -0.000091
  (g-gl).g = 0.148E-03      g.g   = 0.125E-03  gl.gl    = 0.361E-03
 g(Force)  = 0.731E-04   g(Stress)= 0.518E-04 ortho     =-0.247E-04
 gamma     =   0.40954
 trial     =   1.46747
 opt step  =   2.34466  (harmonic =   3.17634) maximal distance =0.00090594
 next E    =   -97.093368   (d E  =  -0.00017)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0109
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0171
    ORTHCH:  cpu time    0.0146: real time    0.0146
    CHARGE:  cpu time    0.0704: real time    0.0707
 writing wavefunctions
     LOOP+:  cpu time 1233.3104: real time 1238.2796


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.0969
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   98.1581: real time   98.4418
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.3316: real time   98.6160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7934759E-03  (-0.5568853E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435890 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.04699681
  Ewald energy   TEWEN  =     -1090.70663351
  -Hartree energ DENC   =      -720.07515591
  -exchange      EXHF   =        92.48606279
  -V(xc)+E(xc)   XCENC  =       120.80805771
  PAW double counting   =      3695.00510938    -3704.70748573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.03288404
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12807289 eV

  energy without entropy =      -95.12807289  energy(sigma->0) =      -95.12807289
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0046: real time    0.0047
    TRIAL :  cpu time   97.9155: real time   98.4927
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.0865: real time   98.6640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3632576E-03  (-0.1658140E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435969 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.04699681
  Ewald energy   TEWEN  =     -1090.70663351
  -Hartree energ DENC   =      -719.71566930
  -exchange      EXHF   =        92.47900654
  -V(xc)+E(xc)   XCENC  =       120.79852840
  PAW double counting   =      3694.84239868    -3704.54310636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.37781702
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12843614 eV

  energy without entropy =      -95.12843614  energy(sigma->0) =      -95.12843614
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.2959: real time   98.5500
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.4667: real time   98.7213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9538117E-04  (-0.5269128E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437965 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.04699681
  Ewald energy   TEWEN  =     -1090.70663351
  -Hartree energ DENC   =      -719.58227456
  -exchange      EXHF   =        92.47751719
  -V(xc)+E(xc)   XCENC  =       120.79632436
  PAW double counting   =      3694.31004501    -3704.01065428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.50771217
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12853152 eV

  energy without entropy =      -95.12853152  energy(sigma->0) =      -95.12853152
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.2665: real time   98.7237
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4374: real time   98.8950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3116478E-04  (-0.1514853E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4439129 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.04699681
  Ewald energy   TEWEN  =     -1090.70663351
  -Hartree energ DENC   =      -719.63074735
  -exchange      EXHF   =        92.47953430
  -V(xc)+E(xc)   XCENC  =       120.79891126
  PAW double counting   =      3693.87186985    -3703.57325290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.46310078
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12856269 eV

  energy without entropy =      -95.12856269  energy(sigma->0) =      -95.12856269
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.4247: real time   98.8226
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.5955: real time   98.9939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7141258E-05  (-0.4800843E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4439040 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.04699681
  Ewald energy   TEWEN  =     -1090.70663351
  -Hartree energ DENC   =      -719.68847879
  -exchange      EXHF   =        92.48086423
  -V(xc)+E(xc)   XCENC  =       120.80076805
  PAW double counting   =      3693.77023871    -3703.47208859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.40809636
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12856983 eV

  energy without entropy =      -95.12856983  energy(sigma->0) =      -95.12856983
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.0709: real time   98.5012
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0717: real time    0.0719
    --------------------------------------------
      LOOP:  cpu time   98.2441: real time   98.6749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2824442E-05  (-0.3505006E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4438567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.04699681
  Ewald energy   TEWEN  =     -1090.70663351
  -Hartree energ DENC   =      -719.69735332
  -exchange      EXHF   =        92.48061601
  -V(xc)+E(xc)   XCENC  =       120.80059894
  PAW double counting   =      3693.90592804    -3703.60773246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.39885277
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12857266 eV

  energy without entropy =      -95.12857266  energy(sigma->0) =      -95.12857266
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.3056: real time   98.7388
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4768: real time   98.9105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2180727E-05  (-0.1439174E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4438474 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.04699681
  Ewald energy   TEWEN  =     -1090.70663351
  -Hartree energ DENC   =      -719.68148617
  -exchange      EXHF   =        92.47991823
  -V(xc)+E(xc)   XCENC  =       120.79976189
  PAW double counting   =      3694.02952919    -3703.73113542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.41338548
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12857484 eV

  energy without entropy =      -95.12857484  energy(sigma->0) =      -95.12857484
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   98.3023: real time   98.5699
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   98.0642: real time   98.5124
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time  196.5379: real time  197.2542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8931470E-06  (-0.6036965E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4438648 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.04699681
  Ewald energy   TEWEN  =     -1090.70663351
  -Hartree energ DENC   =      -719.67483863
  -exchange      EXHF   =        92.47984528
  -V(xc)+E(xc)   XCENC  =       120.79949353
  PAW double counting   =      3694.03630043    -3703.73786403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.41960126
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12857573 eV

  energy without entropy =      -95.12857573  energy(sigma->0) =      -95.12857573
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9094


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8985       2 -48.8992       3 -48.8987       4 -48.8987       5 -30.2430
       6 -30.2432       7 -30.2430       8 -30.2444       9 -60.7418      10 -60.7412
      11 -60.7418      12 -60.7410
 
 
 
 E-fermi :   3.4377     XC(G=0):  -8.4548     alpha+bet :-10.9775


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8382      2.00000
      2     -16.0725      2.00000
      3     -15.3570      2.00000
      4     -15.1577      2.00000
      5     -11.6939      2.00000
      6      -9.9532      2.00000
      7      -9.2122      2.00000
      8      -7.5393      2.00000
      9      -7.1776      2.00000
     10      -6.2060      2.00000
     11      -5.5278      2.00000
     12      -4.8383      2.00000
     13      -4.2675      2.00000
     14      -3.5100      2.00000
     15      -2.1648      2.00000
     16      -1.3568      2.00000
     17       1.3297      2.00000
     18       2.1745      2.00000
     19       3.0054      2.00000
     20       3.1179      2.00000
     21      10.4023      0.00000
     22      11.0702      0.00000
     23      11.2600      0.00000
     24      12.3882      0.00000
     25      12.9223      0.00000
     26      12.9400      0.00000
     27      14.2705      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3729      2.00000
      2     -16.9020      2.00000
      3     -15.7803      2.00000
      4     -15.1784      2.00000
      5     -11.1422      2.00000
      6     -10.5502      2.00000
      7      -9.5099      2.00000
      8      -7.0737      2.00000
      9      -6.5645      2.00000
     10      -5.0202      2.00000
     11      -4.8412      2.00000
     12      -4.3491      2.00000
     13      -4.1195      2.00000
     14      -3.6582      2.00000
     15      -2.9093      2.00000
     16      -2.0763      2.00000
     17       1.6236      2.00000
     18       1.6302      2.00000
     19       2.2844      2.00000
     20       2.6810      2.00000
     21      10.6216      0.00000
     22      11.9064      0.00000
     23      12.2389      0.00000
     24      12.3366      0.00000
     25      13.1856      0.00000
     26      13.2360      0.00000
     27      13.7337      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.0106      2.00000
      2     -19.0099      2.00000
      3     -15.1902      2.00000
      4     -15.1886      2.00000
      5     -11.7818      2.00000
      6     -11.7792      2.00000
      7      -6.7129      2.00000
      8      -6.7105      2.00000
      9      -5.9313      2.00000
     10      -5.9301      2.00000
     11      -4.7648      2.00000
     12      -4.7643      2.00000
     13      -3.0880      2.00000
     14      -3.0863      2.00000
     15      -2.8586      2.00000
     16      -2.8580      2.00000
     17       1.1164      2.00000
     18       1.1212      2.00000
     19       2.0880      2.00000
     20       2.0894      2.00000
     21      11.4391      0.00000
     22      11.4402      0.00000
     23      11.8385      0.00000
     24      11.8400      0.00000
     25      13.5584      0.00000
     26      13.5585      0.00000
     27      13.9833      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4637      2.00000
      2     -17.7122      2.00000
      3     -14.8775      2.00000
      4     -14.1628      2.00000
      5     -11.5875      2.00000
      6     -11.1684      2.00000
      7      -7.8424      2.00000
      8      -7.6485      2.00000
      9      -7.5397      2.00000
     10      -6.4759      2.00000
     11      -5.4887      2.00000
     12      -3.9746      2.00000
     13      -3.8320      2.00000
     14      -2.9979      2.00000
     15      -2.9103      2.00000
     16      -1.3487      2.00000
     17       1.0141      2.00000
     18       2.0375      2.00000
     19       2.5328      2.00000
     20       2.7586      2.00000
     21       9.7931      0.00000
     22      11.1728      0.00000
     23      12.0117      0.00000
     24      12.3380      0.00000
     25      12.6425      0.00000
     26      13.2524      0.00000
     27      13.6303      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9900      2.00000
      2     -17.3309      2.00000
      3     -16.5942      2.00000
      4     -14.7579      2.00000
      5     -11.5575      2.00000
      6      -9.6872      2.00000
      7      -9.0480      2.00000
      8      -6.9507      2.00000
      9      -6.4337      2.00000
     10      -5.7130      2.00000
     11      -5.4726      2.00000
     12      -3.8922      2.00000
     13      -3.7327      2.00000
     14      -3.0863      2.00000
     15      -2.8136      2.00000
     16      -1.8592      2.00000
     17       0.9605      2.00000
     18       1.5609      2.00000
     19       1.6870      2.00000
     20       2.5143      2.00000
     21      10.2515      0.00000
     22      11.3906      0.00000
     23      12.0429      0.00000
     24      12.6637      0.00000
     25      12.8800      0.00000
     26      13.4392      0.00000
     27      13.8851      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6778      2.00000
      2     -18.6401      2.00000
      3     -16.2082      2.00000
      4     -16.1665      2.00000
      5     -10.8312      2.00000
      6     -10.6912      2.00000
      7      -7.6134      2.00000
      8      -7.4549      2.00000
      9      -5.4258      2.00000
     10      -5.1298      2.00000
     11      -4.5716      2.00000
     12      -4.3816      2.00000
     13      -3.1210      2.00000
     14      -3.0806      2.00000
     15      -2.9876      2.00000
     16      -2.8412      2.00000
     17       0.8144      2.00000
     18       1.1947      2.00000
     19       1.2623      2.00000
     20       1.9174      2.00000
     21      11.1353      0.00000
     22      11.2228      0.00000
     23      11.8915      0.00000
     24      12.2314      0.00000
     25      13.1843      0.00000
     26      13.6442      0.00000
     27      14.2132      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0184      2.00000
      2     -17.2952      2.00000
      3     -16.5712      2.00000
      4     -14.7566      2.00000
      5     -11.4780      2.00000
      6      -9.7512      2.00000
      7      -9.1012      2.00000
      8      -7.0906      2.00000
      9      -6.2735      2.00000
     10      -5.7784      2.00000
     11      -5.4073      2.00000
     12      -3.9785      2.00000
     13      -3.7668      2.00000
     14      -3.2647      2.00000
     15      -2.8056      2.00000
     16      -1.9062      2.00000
     17       1.3560      2.00000
     18       1.6646      2.00000
     19       2.0080      2.00000
     20       2.1085      2.00000
     21       9.9869      0.00000
     22      11.7857      0.00000
     23      11.9466      0.00000
     24      12.9272      0.00000
     25      12.9681      0.00000
     26      13.5900      0.00000
     27      13.8969      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.4008      2.00000
      2     -19.3528      2.00000
      3     -14.2109      2.00000
      4     -14.1874      2.00000
      5     -11.5461      2.00000
      6     -11.5220      2.00000
      7      -8.2964      2.00000
      8      -8.1140      2.00000
      9      -6.1562      2.00000
     10      -5.9441      2.00000
     11      -4.9352      2.00000
     12      -4.8719      2.00000
     13      -3.7770      2.00000
     14      -3.1391      2.00000
     15      -1.9548      2.00000
     16      -1.7294      2.00000
     17       1.0566      2.00000
     18       1.3656      2.00000
     19       2.0481      2.00000
     20       2.4012      2.00000
     21      10.3198      0.00000
     22      11.4030      0.00000
     23      12.1146      0.00000
     24      12.2499      0.00000
     25      12.7584      0.00000
     26      13.0671      0.00000
     27      14.3165      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9628      2.00000
      2     -18.9089      2.00000
      3     -15.7193      2.00000
      4     -15.6833      2.00000
      5     -10.6707      2.00000
      6     -10.4848      2.00000
      7      -7.4027      2.00000
      8      -7.2832      2.00000
      9      -6.7019      2.00000
     10      -6.6155      2.00000
     11      -4.5811      2.00000
     12      -4.3581      2.00000
     13      -3.5663      2.00000
     14      -2.9951      2.00000
     15      -2.0369      2.00000
     16      -1.9821      2.00000
     17       0.8022      2.00000
     18       1.0277      2.00000
     19       1.4308      2.00000
     20       2.0834      2.00000
     21      10.6623      0.00000
     22      11.2163      0.00000
     23      11.6674      0.00000
     24      12.5241      0.00000
     25      13.0971      0.00000
     26      13.5259      0.00000
     27      14.1071      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6771      2.00000
      2     -17.6762      2.00000
      3     -17.6230      2.00000
      4     -17.6224      2.00000
      5      -9.2532      2.00000
      6      -9.2451      2.00000
      7      -8.9691      2.00000
      8      -8.9618      2.00000
      9      -4.3319      2.00000
     10      -4.3269      2.00000
     11      -4.1807      2.00000
     12      -4.1774      2.00000
     13      -3.2179      2.00000
     14      -3.2052      2.00000
     15      -3.1524      2.00000
     16      -3.1396      2.00000
     17       0.4864      2.00000
     18       0.4940      2.00000
     19       1.3053      2.00000
     20       1.3111      2.00000
     21      11.6631      0.00000
     22      11.6728      0.00000
     23      12.1439      0.00000
     24      12.1490      0.00000
     25      13.1864      0.00000
     26      13.2122      0.00000
     27      13.6383      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.8087      2.00000
      2     -16.1475      2.00000
      3     -15.3758      2.00000
      4     -15.1766      2.00000
      5     -11.6938      2.00000
      6      -9.8969      2.00000
      7      -9.3720      2.00000
      8      -7.7070      2.00000
      9      -6.7374      2.00000
     10      -6.1704      2.00000
     11      -5.3063      2.00000
     12      -5.0779      2.00000
     13      -3.8774      2.00000
     14      -3.4792      2.00000
     15      -2.2343      2.00000
     16      -1.4073      2.00000
     17       1.0309      2.00000
     18       2.1260      2.00000
     19       2.5997      2.00000
     20       3.3938      2.00000
     21      10.4242      0.00000
     22      10.7638      0.00000
     23      11.1366      0.00000
     24      11.3912      0.00000
     25      12.4567      0.00000
     26      12.8827      0.00000
     27      15.0542      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3318      2.00000
      2     -16.9339      2.00000
      3     -15.8753      2.00000
      4     -15.1929      2.00000
      5     -11.0550      2.00000
      6     -10.6122      2.00000
      7      -9.4821      2.00000
      8      -7.3869      2.00000
      9      -6.1456      2.00000
     10      -4.8928      2.00000
     11      -4.7480      2.00000
     12      -4.2620      2.00000
     13      -3.9335      2.00000
     14      -3.8155      2.00000
     15      -2.9740      2.00000
     16      -1.8133      2.00000
     17       1.0543      2.00000
     18       1.6262      2.00000
     19       1.7788      2.00000
     20       3.0641      2.00000
     21      10.4279      0.00000
     22      11.1184      0.00000
     23      12.0731      0.00000
     24      12.4283      0.00000
     25      12.8694      0.00000
     26      12.9332      0.00000
     27      14.2044      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0361      2.00000
      2     -18.9826      2.00000
      3     -15.2232      2.00000
      4     -15.1589      2.00000
      5     -11.8211      2.00000
      6     -11.7415      2.00000
      7      -6.7134      2.00000
      8      -6.6712      2.00000
      9      -6.2027      2.00000
     10      -5.6059      2.00000
     11      -5.0107      2.00000
     12      -4.5995      2.00000
     13      -3.0894      2.00000
     14      -3.0816      2.00000
     15      -2.9100      2.00000
     16      -2.8081      2.00000
     17       0.8336      2.00000
     18       1.5645      2.00000
     19       1.5904      2.00000
     20       2.4808      2.00000
     21      10.8577      0.00000
     22      11.7715      0.00000
     23      11.7776      0.00000
     24      11.9857      0.00000
     25      13.4654      0.00000
     26      13.5982      0.00000
     27      13.8251      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3725      2.00000
      2     -16.9009      2.00000
      3     -15.7814      2.00000
      4     -15.1790      2.00000
      5     -11.1456      2.00000
      6     -10.5528      2.00000
      7      -9.5095      2.00000
      8      -7.0803      2.00000
      9      -6.5545      2.00000
     10      -5.0081      2.00000
     11      -4.8480      2.00000
     12      -4.3419      2.00000
     13      -4.1245      2.00000
     14      -3.6590      2.00000
     15      -2.9072      2.00000
     16      -2.0742      2.00000
     17       1.6190      2.00000
     18       1.6334      2.00000
     19       2.3005      2.00000
     20       2.6663      2.00000
     21      10.6214      0.00000
     22      11.8893      0.00000
     23      12.2184      0.00000
     24      12.3389      0.00000
     25      13.1833      0.00000
     26      13.2261      0.00000
     27      13.7125      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4212      2.00000
      2     -17.7664      2.00000
      3     -14.9023      2.00000
      4     -14.2253      2.00000
      5     -11.5623      2.00000
      6     -11.2423      2.00000
      7      -7.8317      2.00000
      8      -7.5451      2.00000
      9      -7.3997      2.00000
     10      -6.6589      2.00000
     11      -4.9294      2.00000
     12      -4.0298      2.00000
     13      -3.8018      2.00000
     14      -3.1120      2.00000
     15      -2.8968      2.00000
     16      -1.2971      2.00000
     17       0.6994      2.00000
     18       1.9320      2.00000
     19       2.1286      2.00000
     20       3.1039      2.00000
     21      10.1947      0.00000
     22      10.8740      0.00000
     23      11.3953      0.00000
     24      11.8081      0.00000
     25      12.3565      0.00000
     26      13.1575      0.00000
     27      14.3397      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9600      2.00000
      2     -17.3678      2.00000
      3     -16.6153      2.00000
      4     -14.7622      2.00000
      5     -11.6373      2.00000
      6      -9.6235      2.00000
      7      -8.9960      2.00000
      8      -6.6785      2.00000
      9      -6.6641      2.00000
     10      -5.6782      2.00000
     11      -5.5605      2.00000
     12      -3.7570      2.00000
     13      -3.7326      2.00000
     14      -2.9076      2.00000
     15      -2.8461      2.00000
     16      -1.8022      2.00000
     17       0.6010      2.00000
     18       1.2532      2.00000
     19       1.7542      2.00000
     20       2.7758      2.00000
     21      10.4234      0.00000
     22      11.4278      0.00000
     23      11.6110      0.00000
     24      12.1459      0.00000
     25      13.0356      0.00000
     26      13.1897      0.00000
     27      13.9521      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6769      2.00000
      2     -18.6392      2.00000
      3     -16.2092      2.00000
      4     -16.1676      2.00000
      5     -10.8355      2.00000
      6     -10.6956      2.00000
      7      -7.6054      2.00000
      8      -7.4464      2.00000
      9      -5.4337      2.00000
     10      -5.1431      2.00000
     11      -4.5645      2.00000
     12      -4.3794      2.00000
     13      -3.1197      2.00000
     14      -3.0787      2.00000
     15      -2.9819      2.00000
     16      -2.8336      2.00000
     17       0.8229      2.00000
     18       1.1904      2.00000
     19       1.2626      2.00000
     20       1.9042      2.00000
     21      11.1274      0.00000
     22      11.2263      0.00000
     23      11.8958      0.00000
     24      12.2378      0.00000
     25      13.1679      0.00000
     26      13.6482      0.00000
     27      14.2149      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9893      2.00000
      2     -17.3317      2.00000
      3     -16.5928      2.00000
      4     -14.7593      2.00000
      5     -11.5619      2.00000
      6      -9.6851      2.00000
      7      -9.0543      2.00000
      8      -6.9448      2.00000
      9      -6.4364      2.00000
     10      -5.7003      2.00000
     11      -5.4744      2.00000
     12      -3.8893      2.00000
     13      -3.7415      2.00000
     14      -3.0816      2.00000
     15      -2.8128      2.00000
     16      -1.8542      2.00000
     17       0.9537      2.00000
     18       1.5636      2.00000
     19       1.7050      2.00000
     20       2.4950      2.00000
     21      10.2572      0.00000
     22      11.3815      0.00000
     23      12.0357      0.00000
     24      12.6539      0.00000
     25      12.8641      0.00000
     26      13.4633      0.00000
     27      13.8842      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.4080      2.00000
      2     -19.3453      2.00000
      3     -14.2061      2.00000
      4     -14.1930      2.00000
      5     -11.6147      2.00000
      6     -11.4531      2.00000
      7      -8.3089      2.00000
      8      -8.0818      2.00000
      9      -6.1318      2.00000
     10      -6.0039      2.00000
     11      -4.9910      2.00000
     12      -4.7797      2.00000
     13      -3.8218      2.00000
     14      -3.1448      2.00000
     15      -2.0024      2.00000
     16      -1.6644      2.00000
     17       1.2520      2.00000
     18       1.2963      2.00000
     19       1.8014      2.00000
     20       2.5635      2.00000
     21      10.2500      0.00000
     22      11.5923      0.00000
     23      11.8363      0.00000
     24      12.3542      0.00000
     25      12.4887      0.00000
     26      13.3508      0.00000
     27      14.0453      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9630      2.00000
      2     -18.9086      2.00000
      3     -15.7191      2.00000
      4     -15.6836      2.00000
      5     -10.6736      2.00000
      6     -10.4818      2.00000
      7      -7.3974      2.00000
      8      -7.2887      2.00000
      9      -6.7010      2.00000
     10      -6.6166      2.00000
     11      -4.5838      2.00000
     12      -4.3522      2.00000
     13      -3.5725      2.00000
     14      -2.9922      2.00000
     15      -2.0340      2.00000
     16      -1.9850      2.00000
     17       0.7981      2.00000
     18       1.0343      2.00000
     19       1.4379      2.00000
     20       2.0738      2.00000
     21      10.6610      0.00000
     22      11.2216      0.00000
     23      11.6605      0.00000
     24      12.5268      0.00000
     25      13.0906      0.00000
     26      13.5296      0.00000
     27      14.1218      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6712      2.00000
      2     -17.6706      2.00000
      3     -17.6289      2.00000
      4     -17.6283      2.00000
      5      -9.1389      2.00000
      6      -9.1382      2.00000
      7      -9.0834      2.00000
      8      -9.0827      2.00000
      9      -4.3269      2.00000
     10      -4.3264      2.00000
     11      -4.1777      2.00000
     12      -4.1773      2.00000
     13      -3.1889      2.00000
     14      -3.1877      2.00000
     15      -3.1665      2.00000
     16      -3.1653      2.00000
     17       0.7505      2.00000
     18       0.7517      2.00000
     19       1.0164      2.00000
     20       1.0172      2.00000
     21      11.7663      0.00000
     22      11.7675      0.00000
     23      12.1478      0.00000
     24      12.1491      0.00000
     25      13.3716      0.00000
     26      13.3728      0.00000
     27      13.5153      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9629      2.00000
      2     -18.9087      2.00000
      3     -15.7191      2.00000
      4     -15.6835      2.00000
      5     -10.6737      2.00000
      6     -10.4815      2.00000
      7      -7.3977      2.00000
      8      -7.2884      2.00000
      9      -6.7008      2.00000
     10      -6.6169      2.00000
     11      -4.5843      2.00000
     12      -4.3518      2.00000
     13      -3.5726      2.00000
     14      -2.9926      2.00000
     15      -2.0344      2.00000
     16      -1.9841      2.00000
     17       0.7979      2.00000
     18       1.0345      2.00000
     19       1.4389      2.00000
     20       2.0728      2.00000
     21      10.6619      0.00000
     22      11.2213      0.00000
     23      11.6602      0.00000
     24      12.5278      0.00000
     25      13.0917      0.00000
     26      13.5284      0.00000
     27      14.1116      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4637      2.00000
      2     -17.7122      2.00000
      3     -14.8775      2.00000
      4     -14.1628      2.00000
      5     -11.5875      2.00000
      6     -11.1684      2.00000
      7      -7.8432      2.00000
      8      -7.6484      2.00000
      9      -7.5394      2.00000
     10      -6.4758      2.00000
     11      -5.4884      2.00000
     12      -3.9745      2.00000
     13      -3.8319      2.00000
     14      -2.9983      2.00000
     15      -2.9099      2.00000
     16      -1.3485      2.00000
     17       1.0144      2.00000
     18       2.0373      2.00000
     19       2.5327      2.00000
     20       2.7584      2.00000
     21       9.7931      0.00000
     22      11.1728      0.00000
     23      12.0124      0.00000
     24      12.3378      0.00000
     25      12.6428      0.00000
     26      13.2499      0.00000
     27      13.6302      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9900      2.00000
      2     -17.3308      2.00000
      3     -16.5942      2.00000
      4     -14.7578      2.00000
      5     -11.5580      2.00000
      6      -9.6873      2.00000
      7      -9.0472      2.00000
      8      -6.9506      2.00000
      9      -6.4336      2.00000
     10      -5.7129      2.00000
     11      -5.4733      2.00000
     12      -3.8930      2.00000
     13      -3.7331      2.00000
     14      -3.0855      2.00000
     15      -2.8140      2.00000
     16      -1.8582      2.00000
     17       0.9619      2.00000
     18       1.5597      2.00000
     19       1.6877      2.00000
     20       2.5134      2.00000
     21      10.2519      0.00000
     22      11.3910      0.00000
     23      12.0428      0.00000
     24      12.6638      0.00000
     25      12.8790      0.00000
     26      13.4383      0.00000
     27      13.8830      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6778      2.00000
      2     -18.6401      2.00000
      3     -16.2083      2.00000
      4     -16.1664      2.00000
      5     -10.8321      2.00000
      6     -10.6903      2.00000
      7      -7.6126      2.00000
      8      -7.4559      2.00000
      9      -5.4259      2.00000
     10      -5.1298      2.00000
     11      -4.5720      2.00000
     12      -4.3812      2.00000
     13      -3.1208      2.00000
     14      -3.0799      2.00000
     15      -2.9876      2.00000
     16      -2.8422      2.00000
     17       0.8151      2.00000
     18       1.1946      2.00000
     19       1.2628      2.00000
     20       1.9162      2.00000
     21      11.1348      0.00000
     22      11.2227      0.00000
     23      11.8918      0.00000
     24      12.2318      0.00000
     25      13.1854      0.00000
     26      13.6442      0.00000
     27      14.2123      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0184      2.00000
      2     -17.2952      2.00000
      3     -16.5713      2.00000
      4     -14.7566      2.00000
      5     -11.4775      2.00000
      6      -9.7512      2.00000
      7      -9.1020      2.00000
      8      -7.0908      2.00000
      9      -6.2741      2.00000
     10      -5.7787      2.00000
     11      -5.4058      2.00000
     12      -3.9767      2.00000
     13      -3.7667      2.00000
     14      -3.2655      2.00000
     15      -2.8062      2.00000
     16      -1.9068      2.00000
     17       1.3552      2.00000
     18       1.6653      2.00000
     19       2.0086      2.00000
     20       2.1078      2.00000
     21       9.9865      0.00000
     22      11.7847      0.00000
     23      11.9462      0.00000
     24      12.9286      0.00000
     25      12.9703      0.00000
     26      13.5900      0.00000
     27      13.8977      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7784      2.00000
      2     -16.2228      2.00000
      3     -15.3943      2.00000
      4     -15.1953      2.00000
      5     -11.6941      2.00000
      6      -9.8403      2.00000
      7      -9.5079      2.00000
      8      -7.7688      2.00000
      9      -6.3992      2.00000
     10      -6.1334      2.00000
     11      -5.2492      2.00000
     12      -5.0517      2.00000
     13      -3.5953      2.00000
     14      -3.4430      2.00000
     15      -2.3483      2.00000
     16      -1.4624      2.00000
     17       0.7797      2.00000
     18       2.1761      2.00000
     19       2.3998      2.00000
     20       3.3427      2.00000
     21      10.2713      0.00000
     22      10.4984      0.00000
     23      10.8322      0.00000
     24      11.3328      0.00000
     25      11.9049      0.00000
     26      12.8060      0.00000
     27      15.4184      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3313      2.00000
      2     -16.9329      2.00000
      3     -15.8764      2.00000
      4     -15.1935      2.00000
      5     -11.0585      2.00000
      6     -10.6147      2.00000
      7      -9.4817      2.00000
      8      -7.3887      2.00000
      9      -6.1404      2.00000
     10      -4.8865      2.00000
     11      -4.7459      2.00000
     12      -4.2532      2.00000
     13      -3.9424      2.00000
     14      -3.8181      2.00000
     15      -2.9712      2.00000
     16      -1.8114      2.00000
     17       1.0495      2.00000
     18       1.6412      2.00000
     19       1.7817      2.00000
     20       3.0500      2.00000
     21      10.4211      0.00000
     22      11.1136      0.00000
     23      12.0664      0.00000
     24      12.4191      0.00000
     25      12.8625      0.00000
     26      12.9326      0.00000
     27      14.1844      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.0093      2.00000
      2     -19.0087      2.00000
      3     -15.1922      2.00000
      4     -15.1905      2.00000
      5     -11.7858      2.00000
      6     -11.7834      2.00000
      7      -6.7003      2.00000
      8      -6.6973      2.00000
      9      -5.9471      2.00000
     10      -5.9454      2.00000
     11      -4.7571      2.00000
     12      -4.7564      2.00000
     13      -3.0772      2.00000
     14      -3.0758      2.00000
     15      -2.8608      2.00000
     16      -2.8599      2.00000
     17       1.1308      2.00000
     18       1.1362      2.00000
     19       2.0707      2.00000
     20       2.0720      2.00000
     21      11.4185      0.00000
     22      11.4211      0.00000
     23      11.8352      0.00000
     24      11.8371      0.00000
     25      13.5484      0.00000
     26      13.5494      0.00000
     27      13.9736      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4212      2.00000
      2     -17.7664      2.00000
      3     -14.9023      2.00000
      4     -14.2254      2.00000
      5     -11.5623      2.00000
      6     -11.2423      2.00000
      7      -7.8321      2.00000
      8      -7.5454      2.00000
      9      -7.3993      2.00000
     10      -6.6588      2.00000
     11      -4.9291      2.00000
     12      -4.0295      2.00000
     13      -3.8020      2.00000
     14      -3.1122      2.00000
     15      -2.8966      2.00000
     16      -1.2969      2.00000
     17       0.6995      2.00000
     18       1.9316      2.00000
     19       2.1288      2.00000
     20       3.1037      2.00000
     21      10.1946      0.00000
     22      10.8734      0.00000
     23      11.3952      0.00000
     24      11.8096      0.00000
     25      12.3561      0.00000
     26      13.1573      0.00000
     27      14.3377      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9893      2.00000
      2     -17.3317      2.00000
      3     -16.5928      2.00000
      4     -14.7594      2.00000
      5     -11.5614      2.00000
      6      -9.6851      2.00000
      7      -9.0552      2.00000
      8      -6.9450      2.00000
      9      -6.4368      2.00000
     10      -5.7007      2.00000
     11      -5.4728      2.00000
     12      -3.8878      2.00000
     13      -3.7414      2.00000
     14      -3.0809      2.00000
     15      -2.8139      2.00000
     16      -1.8551      2.00000
     17       0.9533      2.00000
     18       1.5641      2.00000
     19       1.7043      2.00000
     20       2.4954      2.00000
     21      10.2567      0.00000
     22      11.3808      0.00000
     23      12.0362      0.00000
     24      12.6553      0.00000
     25      12.8647      0.00000
     26      13.4623      0.00000
     27      13.8846      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6769      2.00000
      2     -18.6392      2.00000
      3     -16.2094      2.00000
      4     -16.1674      2.00000
      5     -10.8362      2.00000
      6     -10.6949      2.00000
      7      -7.6048      2.00000
      8      -7.4471      2.00000
      9      -5.4338      2.00000
     10      -5.1431      2.00000
     11      -4.5648      2.00000
     12      -4.3790      2.00000
     13      -3.1191      2.00000
     14      -3.0780      2.00000
     15      -2.9823      2.00000
     16      -2.8345      2.00000
     17       0.8234      2.00000
     18       1.1920      2.00000
     19       1.2613      2.00000
     20       1.9034      2.00000
     21      11.1269      0.00000
     22      11.2259      0.00000
     23      11.8964      0.00000
     24      12.2384      0.00000
     25      13.1683      0.00000
     26      13.6484      0.00000
     27      14.2159      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9600      2.00000
      2     -17.3678      2.00000
      3     -16.6153      2.00000
      4     -14.7621      2.00000
      5     -11.6378      2.00000
      6      -9.6235      2.00000
      7      -8.9951      2.00000
      8      -6.6783      2.00000
      9      -6.6640      2.00000
     10      -5.6779      2.00000
     11      -5.5616      2.00000
     12      -3.7578      2.00000
     13      -3.7328      2.00000
     14      -2.9076      2.00000
     15      -2.8463      2.00000
     16      -1.8011      2.00000
     17       0.6022      2.00000
     18       1.2529      2.00000
     19       1.7542      2.00000
     20       2.7750      2.00000
     21      10.4247      0.00000
     22      11.4266      0.00000
     23      11.6108      0.00000
     24      12.1459      0.00000
     25      13.0343      0.00000
     26      13.1894      0.00000
     27      13.9538      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.4010      2.00000
      2     -19.3526      2.00000
      3     -14.2114      2.00000
      4     -14.1870      2.00000
      5     -11.5452      2.00000
      6     -11.5230      2.00000
      7      -8.2976      2.00000
      8      -8.1132      2.00000
      9      -6.1561      2.00000
     10      -5.9439      2.00000
     11      -4.9351      2.00000
     12      -4.8716      2.00000
     13      -3.7762      2.00000
     14      -3.1401      2.00000
     15      -1.9531      2.00000
     16      -1.7306      2.00000
     17       1.0580      2.00000
     18       1.3646      2.00000
     19       2.0469      2.00000
     20       2.4017      2.00000
     21      10.3195      0.00000
     22      11.4021      0.00000
     23      12.1135      0.00000
     24      12.2515      0.00000
     25      12.7591      0.00000
     26      13.0657      0.00000
     27      14.3163      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9628      2.00000
      2     -18.9088      2.00000
      3     -15.7193      2.00000
      4     -15.6833      2.00000
      5     -10.6710      2.00000
      6     -10.4847      2.00000
      7      -7.4029      2.00000
      8      -7.2832      2.00000
      9      -6.7015      2.00000
     10      -6.6155      2.00000
     11      -4.5817      2.00000
     12      -4.3572      2.00000
     13      -3.5657      2.00000
     14      -2.9962      2.00000
     15      -2.0365      2.00000
     16      -1.9823      2.00000
     17       0.8038      2.00000
     18       1.0267      2.00000
     19       1.4311      2.00000
     20       2.0824      2.00000
     21      10.6627      0.00000
     22      11.2160      0.00000
     23      11.6670      0.00000
     24      12.5252      0.00000
     25      13.0985      0.00000
     26      13.5236      0.00000
     27      14.1069      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6771      2.00000
      2     -17.6762      2.00000
      3     -17.6230      2.00000
      4     -17.6224      2.00000
      5      -9.2527      2.00000
      6      -9.2458      2.00000
      7      -8.9685      2.00000
      8      -8.9622      2.00000
      9      -4.3312      2.00000
     10      -4.3259      2.00000
     11      -4.1818      2.00000
     12      -4.1785      2.00000
     13      -3.2178      2.00000
     14      -3.2046      2.00000
     15      -3.1530      2.00000
     16      -3.1393      2.00000
     17       0.4883      2.00000
     18       0.4950      2.00000
     19       1.3039      2.00000
     20       1.3094      2.00000
     21      11.6626      0.00000
     22      11.6731      0.00000
     23      12.1448      0.00000
     24      12.1483      0.00000
     25      13.1862      0.00000
     26      13.2115      0.00000
     27      13.6504      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.603  12.756  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.756  16.945  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.948  -0.001   0.001   7.751   0.003  -0.002
  0.006   0.007  -0.001  -3.945  -0.000   0.003   7.745   0.001
 -0.002  -0.003   0.001  -0.000  -3.949  -0.002   0.001   7.753
  0.008   0.010   7.751   0.003  -0.002 -17.323  -0.007   0.003
 -0.017  -0.022   0.003   7.745   0.001  -0.007 -17.309  -0.004
  0.006   0.008  -0.002   0.001   7.753   0.003  -0.004 -17.326
 total augmentation occupancy for first ion, spin component:           1
  7.308  -3.230  -0.096   0.085  -0.007  -0.026   0.032  -0.007
 -3.230   1.522   0.098  -0.136   0.036   0.018  -0.024   0.006
 -0.096   0.098   1.526  -0.077   0.011   0.139   0.004  -0.003
  0.085  -0.136  -0.077   1.627  -0.055   0.004   0.130   0.002
 -0.007   0.036   0.011  -0.055   1.491  -0.003   0.002   0.139
 -0.026   0.018   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  149.6972: real time  150.2335
    FORNL :  cpu time    0.0437: real time    0.0438
    STRESS:  cpu time    0.1162: real time    0.1165
    FORCOR:  cpu time    0.0984: real time    0.0986
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96486

 E6    (eV) :    -1.0389
 E8    (eV) :    -0.9260
 % E8        : 47.13
    FORVDW:  cpu time    0.1441: real time    0.1446

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.04700    91.04700    91.04700
  Ewald     176.49651     1.38461 -1268.59000    -0.05402     0.07075    -1.04867
  Hartree   584.75140   484.55729  -349.63057    -0.01041     0.03474    -0.65191
  E(xc)    -131.26614  -131.46567  -132.23186    -0.00044     0.00018    -0.00009
  Local   -1286.02483 -1020.14958  1043.40382     0.05342    -0.09922     1.65280
  n-local   -71.44022   -74.55630   -82.97805    -0.00013     0.00028    -0.00914
  augment     2.50498     2.90797     4.27819     0.00027    -0.00017     0.00119
  Kinetic   672.96515   685.52581   733.93134     0.01109    -0.00698     0.04977
  Fock      -37.05188   -37.22563   -37.46816     0.00017    -0.00009     0.00017
  vdW        -1.97356    -2.00568    -1.88827    -0.00000    -0.00000    -0.00033
  -------------------------------------------------------------------------------------
  Total       0.00842     0.01981    -0.12656    -0.00005    -0.00050    -0.00620
  in kB       0.17235     0.40558    -2.59168    -0.00108    -0.01034    -0.12699
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.24
      direct lattice vectors                 reciprocal lattice vectors
     3.985251304  0.000070216 -0.002702148     0.250998088  0.000003068  0.107490913
    -0.000099821  4.287791933  0.000110717     0.000069919  0.233217454  0.109179941
    -1.961356045 -2.143500466  4.579951709     0.000148086 -0.000005636  0.218403693

  length of vectors
     3.985252220  4.287791936  5.423787370     0.273046400  0.257508535  0.218403744


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.662E+01 -.351E+02 0.116E+03   0.840E+01 0.377E+02 -.121E+03   -.172E+01 -.244E+01 0.490E+01
   -.684E+01 0.351E+02 -.116E+03   0.863E+01 -.376E+02 0.121E+03   -.172E+01 0.244E+01 -.489E+01
   -.679E+01 -.351E+02 -.116E+03   0.858E+01 0.377E+02 0.121E+03   -.172E+01 -.244E+01 -.489E+01
   -.662E+01 0.351E+02 0.116E+03   0.840E+01 -.376E+02 -.121E+03   -.171E+01 0.244E+01 0.489E+01
   -.966E+01 -.237E+02 0.607E+02   0.113E+02 0.261E+02 -.663E+02   -.152E+01 -.228E+01 0.540E+01
   -.983E+01 0.237E+02 -.607E+02   0.114E+02 -.261E+02 0.663E+02   -.154E+01 0.228E+01 -.540E+01
   -.983E+01 -.237E+02 -.607E+02   0.114E+02 0.261E+02 0.663E+02   -.154E+01 -.228E+01 -.540E+01
   -.969E+01 0.238E+02 0.607E+02   0.113E+02 -.261E+02 -.663E+02   -.153E+01 0.229E+01 0.540E+01
   0.123E+02 -.393E+02 0.126E+03   -.199E+02 0.503E+02 -.144E+03   0.708E+01 -.101E+02 0.162E+02
   0.122E+02 0.393E+02 -.126E+03   -.198E+02 -.502E+02 0.143E+03   0.706E+01 0.101E+02 -.161E+02
   0.121E+02 -.393E+02 -.126E+03   -.198E+02 0.502E+02 0.144E+03   0.707E+01 -.101E+02 -.162E+02
   0.123E+02 0.393E+02 0.126E+03   -.199E+02 -.502E+02 -.143E+03   0.708E+01 0.101E+02 0.161E+02
 -----------------------------------------------------------------------------------------------
   -.170E+02 -.820E-02 0.477E-03   -.142E-13 -.142E-13 0.000E+00   0.153E+02 0.808E-02 0.869E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34112      1.71609      4.10192        -0.007285     -0.017567     -0.001163
      0.31070      0.32627      0.72168        -0.006006      0.015826      0.003607
      2.30338      1.71561      0.72061        -0.006409     -0.016955      0.002834
     -1.65141      0.32669      4.10399        -0.008002      0.016079     -0.003749
      0.62332      2.12517      3.13231         0.008070      0.003109      0.015368
      0.59493     -0.08398      1.69027         0.009579      0.000975     -0.010763
      2.58804      2.12468      1.68959         0.009363      0.002315     -0.013218
      2.61683     -0.08366      3.13259         0.004728      0.000622      0.008721
     -1.12099      1.66782      4.19270        -0.001323      0.011970     -0.004157
      2.83379      0.37472      0.62994        -0.000758     -0.014205      0.006074
      0.84109      1.66745      0.63244        -0.000302      0.011993      0.001898
      0.87173      0.37510      4.19170        -0.001655     -0.014161     -0.005453
 -----------------------------------------------------------------------------------
    total drift:                                0.000374     -0.000166      0.000009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09343396 eV

  energy  without entropy=      -97.09343396  energy(sigma->0) =      -97.09343396
  enthalpy is  TOTEN    =       -97.09338513 eV   P V=        0.00004883

 d Force =-0.8684236E-05[-0.116E-04,-0.579E-05]  d Energy = 0.4560079E-04-0.543E-04
 d Force = 0.2839756E+00[ 0.284E+00, 0.284E+00]  d Ewald  = 0.7235416E+00-0.440E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1028


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0110
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0172: real time    0.0172
    ORTHCH:  cpu time    0.0147: real time    0.0147
    CHARGE:  cpu time    0.0682: real time    0.0756
 writing wavefunctions
     LOOP+:  cpu time 1035.6728: real time 1039.7782


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0969
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   98.1967: real time   98.7808
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.3705: real time   98.9555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2650924E-02  (-0.2197202E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4429012 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.08011491
  Ewald energy   TEWEN  =     -1092.15225905
  -Hartree energ DENC   =      -719.20794744
  -exchange      EXHF   =        92.48945835
  -V(xc)+E(xc)   XCENC  =       120.81271673
  PAW double counting   =      3694.79107072    -3704.49311841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.49381936
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12592391 eV

  energy without entropy =      -95.12592391  energy(sigma->0) =      -95.12592391
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0046: real time    0.0047
    TRIAL :  cpu time   98.7038: real time   98.9571
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.8747: real time   99.1285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1437143E-02  (-0.6557525E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4429250 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.08011491
  Ewald energy   TEWEN  =     -1092.15225905
  -Hartree energ DENC   =      -718.49763490
  -exchange      EXHF   =        92.47557278
  -V(xc)+E(xc)   XCENC  =       120.79395347
  PAW double counting   =      3694.36457868    -3704.06339042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.17615614
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12736106 eV

  energy without entropy =      -95.12736106  energy(sigma->0) =      -95.12736106
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.1962: real time   98.6497
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.3670: real time   98.8209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3772301E-03  (-0.2056832E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4433183 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.08011491
  Ewald energy   TEWEN  =     -1092.15225905
  -Hartree energ DENC   =      -718.23310479
  -exchange      EXHF   =        92.47265965
  -V(xc)+E(xc)   XCENC  =       120.78962721
  PAW double counting   =      3693.25886365    -3702.95750838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.43399112
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12773829 eV

  energy without entropy =      -95.12773829  energy(sigma->0) =      -95.12773829
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0064: real time    0.0064
    TRIAL :  cpu time   98.2048: real time   98.6193
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.3774: real time   98.7923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1209260E-03  (-0.5962189E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435452 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.08011491
  Ewald energy   TEWEN  =     -1092.15225905
  -Hartree energ DENC   =      -718.32800446
  -exchange      EXHF   =        92.47664707
  -V(xc)+E(xc)   XCENC  =       120.79473509
  PAW double counting   =      3692.38771479    -3702.08788482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.34678237
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12785921 eV

  energy without entropy =      -95.12785921  energy(sigma->0) =      -95.12785921
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.4454: real time   98.7489
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.6164: real time   98.9204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2789337E-04  (-0.1917485E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435255 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.08011491
  Ewald energy   TEWEN  =     -1092.15225905
  -Hartree energ DENC   =      -718.44201176
  -exchange      EXHF   =        92.47926850
  -V(xc)+E(xc)   XCENC  =       120.79839776
  PAW double counting   =      3692.19528958    -3701.89637223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.23817443
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12788710 eV

  energy without entropy =      -95.12788710  energy(sigma->0) =      -95.12788710
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   98.0345: real time   98.6108
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.2054: real time   98.7821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114245E-04  (-0.1364931E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434313 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.08011491
  Ewald energy   TEWEN  =     -1092.15225905
  -Hartree energ DENC   =      -718.45991925
  -exchange      EXHF   =        92.47877115
  -V(xc)+E(xc)   XCENC  =       120.79806024
  PAW double counting   =      3692.46955708    -3702.17054337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.21953958
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12789825 eV

  energy without entropy =      -95.12789825  energy(sigma->0) =      -95.12789825
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0355: real time    0.0356
    TRIAL :  cpu time   98.2108: real time   98.4683
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4125: real time   98.6704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8515995E-05  (-0.5592590E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434129 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.08011491
  Ewald energy   TEWEN  =     -1092.15225905
  -Hartree energ DENC   =      -718.42887915
  -exchange      EXHF   =        92.47738940
  -V(xc)+E(xc)   XCENC  =       120.79640662
  PAW double counting   =      3692.71398413    -3702.41457694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.24794630
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12790676 eV

  energy without entropy =      -95.12790676  energy(sigma->0) =      -95.12790676
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.0965
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   97.8974: real time   98.3532
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0700: real time    0.0702
    --------------------------------------------
      LOOP:  cpu time   98.0690: real time   98.5253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3525407E-05  (-0.2346087E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434473 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.08011491
  Ewald energy   TEWEN  =     -1092.15225905
  -Hartree energ DENC   =      -718.41580901
  -exchange      EXHF   =        92.47698068
  -V(xc)+E(xc)   XCENC  =       120.79587800
  PAW double counting   =      3692.72476582    -3702.42527496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.26016629
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12791029 eV

  energy without entropy =      -95.12791029  energy(sigma->0) =      -95.12791029
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0053: real time    0.0053
    TRIAL :  cpu time   97.9497: real time   98.3507
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.1210: real time   98.5224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1560627E-05  (-0.9178188E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434747 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.08011491
  Ewald energy   TEWEN  =     -1092.15225905
  -Hartree energ DENC   =      -718.42220702
  -exchange      EXHF   =        92.47724514
  -V(xc)+E(xc)   XCENC  =       120.79618638
  PAW double counting   =      3692.65571814    -3702.35635179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.25421818
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12791185 eV

  energy without entropy =      -95.12791185  energy(sigma->0) =      -95.12791185
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.0969
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   98.1246: real time   98.4179
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   98.0989: real time   98.6835
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time  196.3947: real time  197.2730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6044161E-06  (-0.3665905E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434803 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.08011491
  Ewald energy   TEWEN  =     -1092.15225905
  -Hartree energ DENC   =      -718.42871871
  -exchange      EXHF   =        92.47748737
  -V(xc)+E(xc)   XCENC  =       120.79645966
  PAW double counting   =      3692.62697609    -3702.32770537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.24811293
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12791245 eV

  energy without entropy =      -95.12791245  energy(sigma->0) =      -95.12791245
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8888


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8944       2 -48.8950       3 -48.8946       4 -48.8946       5 -30.2421
       6 -30.2415       7 -30.2415       8 -30.2436       9 -60.7387      10 -60.7381
      11 -60.7388      12 -60.7380
 
 
 
 E-fermi :   3.4456     XC(G=0):  -8.4569     alpha+bet :-10.9815


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8313      2.00000
      2     -16.0625      2.00000
      3     -15.3559      2.00000
      4     -15.1528      2.00000
      5     -11.6854      2.00000
      6      -9.9455      2.00000
      7      -9.2137      2.00000
      8      -7.5338      2.00000
      9      -7.1756      2.00000
     10      -6.1969      2.00000
     11      -5.5286      2.00000
     12      -4.8347      2.00000
     13      -4.2604      2.00000
     14      -3.5082      2.00000
     15      -2.1614      2.00000
     16      -1.3484      2.00000
     17       1.3340      2.00000
     18       2.1731      2.00000
     19       3.0110      2.00000
     20       3.1157      2.00000
     21      10.4125      0.00000
     22      11.0713      0.00000
     23      11.2619      0.00000
     24      12.4016      0.00000
     25      12.9175      0.00000
     26      12.9425      0.00000
     27      14.2803      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3661      2.00000
      2     -16.8958      2.00000
      3     -15.7711      2.00000
      4     -15.1764      2.00000
      5     -11.1350      2.00000
      6     -10.5502      2.00000
      7      -9.5033      2.00000
      8      -7.0703      2.00000
      9      -6.5608      2.00000
     10      -5.0194      2.00000
     11      -4.8345      2.00000
     12      -4.3419      2.00000
     13      -4.1159      2.00000
     14      -3.6550      2.00000
     15      -2.9048      2.00000
     16      -2.0685      2.00000
     17       1.6272      2.00000
     18       1.6297      2.00000
     19       2.2894      2.00000
     20       2.6802      2.00000
     21      10.6313      0.00000
     22      11.9100      0.00000
     23      12.2491      0.00000
     24      12.3329      0.00000
     25      13.1822      0.00000
     26      13.2392      0.00000
     27      13.7410      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.0038      2.00000
      2     -19.0032      2.00000
      3     -15.1840      2.00000
      4     -15.1825      2.00000
      5     -11.7785      2.00000
      6     -11.7761      2.00000
      7      -6.7098      2.00000
      8      -6.7076      2.00000
      9      -5.9270      2.00000
     10      -5.9258      2.00000
     11      -4.7588      2.00000
     12      -4.7583      2.00000
     13      -3.0823      2.00000
     14      -3.0807      2.00000
     15      -2.8530      2.00000
     16      -2.8524      2.00000
     17       1.1187      2.00000
     18       1.1232      2.00000
     19       2.0896      2.00000
     20       2.0909      2.00000
     21      11.4465      0.00000
     22      11.4474      0.00000
     23      11.8445      0.00000
     24      11.8459      0.00000
     25      13.5525      0.00000
     26      13.5526      0.00000
     27      13.9816      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4569      2.00000
      2     -17.7055      2.00000
      3     -14.8727      2.00000
      4     -14.1583      2.00000
      5     -11.5796      2.00000
      6     -11.1636      2.00000
      7      -7.8399      2.00000
      8      -7.6450      2.00000
      9      -7.5337      2.00000
     10      -6.4703      2.00000
     11      -5.4870      2.00000
     12      -3.9701      2.00000
     13      -3.8288      2.00000
     14      -2.9935      2.00000
     15      -2.9059      2.00000
     16      -1.3429      2.00000
     17       1.0177      2.00000
     18       2.0360      2.00000
     19       2.5371      2.00000
     20       2.7582      2.00000
     21       9.7979      0.00000
     22      11.1774      0.00000
     23      12.0182      0.00000
     24      12.3422      0.00000
     25      12.6474      0.00000
     26      13.2635      0.00000
     27      13.6312      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9831      2.00000
      2     -17.3244      2.00000
      3     -16.5883      2.00000
      4     -14.7528      2.00000
      5     -11.5532      2.00000
      6      -9.6813      2.00000
      7      -9.0449      2.00000
      8      -6.9472      2.00000
      9      -6.4287      2.00000
     10      -5.7091      2.00000
     11      -5.4663      2.00000
     12      -3.8888      2.00000
     13      -3.7299      2.00000
     14      -3.0803      2.00000
     15      -2.8090      2.00000
     16      -1.8536      2.00000
     17       0.9631      2.00000
     18       1.5606      2.00000
     19       1.6898      2.00000
     20       2.5161      2.00000
     21      10.2576      0.00000
     22      11.3969      0.00000
     23      12.0472      0.00000
     24      12.6636      0.00000
     25      12.8823      0.00000
     26      13.4443      0.00000
     27      13.8890      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6713      2.00000
      2     -18.6334      2.00000
      3     -16.2022      2.00000
      4     -16.1604      2.00000
      5     -10.8282      2.00000
      6     -10.6871      2.00000
      7      -7.6105      2.00000
      8      -7.4510      2.00000
      9      -5.4220      2.00000
     10      -5.1250      2.00000
     11      -4.5656      2.00000
     12      -4.3748      2.00000
     13      -3.1162      2.00000
     14      -3.0754      2.00000
     15      -2.9826      2.00000
     16      -2.8363      2.00000
     17       0.8148      2.00000
     18       1.1962      2.00000
     19       1.2639      2.00000
     20       1.9208      2.00000
     21      11.1414      0.00000
     22      11.2294      0.00000
     23      11.8937      0.00000
     24      12.2324      0.00000
     25      13.1846      0.00000
     26      13.6499      0.00000
     27      14.2137      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0118      2.00000
      2     -17.2886      2.00000
      3     -16.5651      2.00000
      4     -14.7514      2.00000
      5     -11.4732      2.00000
      6      -9.7458      2.00000
      7      -9.0988      2.00000
      8      -7.0875      2.00000
      9      -6.2680      2.00000
     10      -5.7749      2.00000
     11      -5.4001      2.00000
     12      -3.9744      2.00000
     13      -3.7647      2.00000
     14      -3.2593      2.00000
     15      -2.8015      2.00000
     16      -1.9006      2.00000
     17       1.3603      2.00000
     18       1.6642      2.00000
     19       2.0068      2.00000
     20       2.1132      2.00000
     21       9.9909      0.00000
     22      11.7911      0.00000
     23      11.9520      0.00000
     24      12.9306      0.00000
     25      12.9682      0.00000
     26      13.5978      0.00000
     27      13.9028      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3943      2.00000
      2     -19.3460      2.00000
      3     -14.2065      2.00000
      4     -14.1827      2.00000
      5     -11.5401      2.00000
      6     -11.5157      2.00000
      7      -8.2910      2.00000
      8      -8.1073      2.00000
      9      -6.1540      2.00000
     10      -5.9419      2.00000
     11      -4.9311      2.00000
     12      -4.8668      2.00000
     13      -3.7734      2.00000
     14      -3.1349      2.00000
     15      -1.9495      2.00000
     16      -1.7251      2.00000
     17       1.0572      2.00000
     18       1.3665      2.00000
     19       2.0495      2.00000
     20       2.4030      2.00000
     21      10.3297      0.00000
     22      11.4124      0.00000
     23      12.1140      0.00000
     24      12.2460      0.00000
     25      12.7699      0.00000
     26      13.0745      0.00000
     27      14.3134      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9564      2.00000
      2     -18.9021      2.00000
      3     -15.7138      2.00000
      4     -15.6775      2.00000
      5     -10.6667      2.00000
      6     -10.4795      2.00000
      7      -7.4005      2.00000
      8      -7.2800      2.00000
      9      -6.6950      2.00000
     10      -6.6084      2.00000
     11      -4.5772      2.00000
     12      -4.3535      2.00000
     13      -3.5628      2.00000
     14      -2.9905      2.00000
     15      -2.0326      2.00000
     16      -1.9784      2.00000
     17       0.8033      2.00000
     18       1.0301      2.00000
     19       1.4315      2.00000
     20       2.0863      2.00000
     21      10.6708      0.00000
     22      11.2204      0.00000
     23      11.6716      0.00000
     24      12.5281      0.00000
     25      13.0954      0.00000
     26      13.5290      0.00000
     27      14.1123      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6710      2.00000
      2     -17.6701      2.00000
      3     -17.6165      2.00000
      4     -17.6159      2.00000
      5      -9.2504      2.00000
      6      -9.2423      2.00000
      7      -8.9644      2.00000
      8      -8.9572      2.00000
      9      -4.3256      2.00000
     10      -4.3205      2.00000
     11      -4.1739      2.00000
     12      -4.1707      2.00000
     13      -3.2148      2.00000
     14      -3.2020      2.00000
     15      -3.1491      2.00000
     16      -3.1365      2.00000
     17       0.4867      2.00000
     18       0.4941      2.00000
     19       1.3087      2.00000
     20       1.3148      2.00000
     21      11.6709      0.00000
     22      11.6805      0.00000
     23      12.1457      0.00000
     24      12.1506      0.00000
     25      13.1861      0.00000
     26      13.2115      0.00000
     27      13.6437      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.8016      2.00000
      2     -16.1381      2.00000
      3     -15.3749      2.00000
      4     -15.1719      2.00000
      5     -11.6852      2.00000
      6      -9.8887      2.00000
      7      -9.3734      2.00000
      8      -7.7033      2.00000
      9      -6.7333      2.00000
     10      -6.1611      2.00000
     11      -5.3061      2.00000
     12      -5.0746      2.00000
     13      -3.8703      2.00000
     14      -3.4772      2.00000
     15      -2.2311      2.00000
     16      -1.3999      2.00000
     17       1.0335      2.00000
     18       2.1250      2.00000
     19       2.6034      2.00000
     20       3.3960      2.00000
     21      10.4334      0.00000
     22      10.7684      0.00000
     23      11.1462      0.00000
     24      11.3912      0.00000
     25      12.4570      0.00000
     26      12.8778      0.00000
     27      15.0639      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3246      2.00000
      2     -16.9280      2.00000
      3     -15.8667      2.00000
      4     -15.1911      2.00000
      5     -11.0471      2.00000
      6     -10.6125      2.00000
      7      -9.4751      2.00000
      8      -7.3835      2.00000
      9      -6.1414      2.00000
     10      -4.8911      2.00000
     11      -4.7406      2.00000
     12      -4.2558      2.00000
     13      -3.9298      2.00000
     14      -3.8125      2.00000
     15      -2.9696      2.00000
     16      -1.8053      2.00000
     17       1.0552      2.00000
     18       1.6284      2.00000
     19       1.7797      2.00000
     20       3.0681      2.00000
     21      10.4382      0.00000
     22      11.1249      0.00000
     23      12.0754      0.00000
     24      12.4270      0.00000
     25      12.8647      0.00000
     26      12.9350      0.00000
     27      14.2106      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0295      2.00000
      2     -18.9757      2.00000
      3     -15.2172      2.00000
      4     -15.1526      2.00000
      5     -11.8184      2.00000
      6     -11.7379      2.00000
      7      -6.7104      2.00000
      8      -6.6681      2.00000
      9      -6.1994      2.00000
     10      -5.6005      2.00000
     11      -5.0052      2.00000
     12      -4.5933      2.00000
     13      -3.0830      2.00000
     14      -3.0766      2.00000
     15      -2.9044      2.00000
     16      -2.8027      2.00000
     17       0.8342      2.00000
     18       1.5687      2.00000
     19       1.5893      2.00000
     20       2.4849      2.00000
     21      10.8652      0.00000
     22      11.7801      0.00000
     23      11.7849      0.00000
     24      11.9870      0.00000
     25      13.4581      0.00000
     26      13.5954      0.00000
     27      13.8172      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3656      2.00000
      2     -16.8947      2.00000
      3     -15.7722      2.00000
      4     -15.1770      2.00000
      5     -11.1385      2.00000
      6     -10.5528      2.00000
      7      -9.5028      2.00000
      8      -7.0767      2.00000
      9      -6.5510      2.00000
     10      -5.0074      2.00000
     11      -4.8413      2.00000
     12      -4.3348      2.00000
     13      -4.1208      2.00000
     14      -3.6557      2.00000
     15      -2.9027      2.00000
     16      -2.0665      2.00000
     17       1.6226      2.00000
     18       1.6328      2.00000
     19       2.3053      2.00000
     20       2.6655      2.00000
     21      10.6310      0.00000
     22      11.8930      0.00000
     23      12.2287      0.00000
     24      12.3353      0.00000
     25      13.1798      0.00000
     26      13.2293      0.00000
     27      13.7198      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4141      2.00000
      2     -17.7601      2.00000
      3     -14.8978      2.00000
      4     -14.2213      2.00000
      5     -11.5541      2.00000
      6     -11.2380      2.00000
      7      -7.8285      2.00000
      8      -7.5381      2.00000
      9      -7.3947      2.00000
     10      -6.6552      2.00000
     11      -4.9278      2.00000
     12      -4.0269      2.00000
     13      -3.7968      2.00000
     14      -3.1080      2.00000
     15      -2.8903      2.00000
     16      -1.2926      2.00000
     17       0.7009      2.00000
     18       1.9326      2.00000
     19       2.1293      2.00000
     20       3.1081      2.00000
     21      10.2032      0.00000
     22      10.8821      0.00000
     23      11.3999      0.00000
     24      11.8086      0.00000
     25      12.3577      0.00000
     26      13.1545      0.00000
     27      14.3480      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9529      2.00000
      2     -17.3617      2.00000
      3     -16.6095      2.00000
      4     -14.7572      2.00000
      5     -11.6335      2.00000
      6      -9.6170      2.00000
      7      -8.9924      2.00000
      8      -6.6735      2.00000
      9      -6.6602      2.00000
     10      -5.6755      2.00000
     11      -5.5539      2.00000
     12      -3.7529      2.00000
     13      -3.7300      2.00000
     14      -2.9029      2.00000
     15      -2.8397      2.00000
     16      -1.7967      2.00000
     17       0.6022      2.00000
     18       1.2538      2.00000
     19       1.7554      2.00000
     20       2.7802      2.00000
     21      10.4343      0.00000
     22      11.4346      0.00000
     23      11.6108      0.00000
     24      12.1443      0.00000
     25      13.0358      0.00000
     26      13.1951      0.00000
     27      13.9517      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6705      2.00000
      2     -18.6325      2.00000
      3     -16.2033      2.00000
      4     -16.1614      2.00000
      5     -10.8324      2.00000
      6     -10.6915      2.00000
      7      -7.6026      2.00000
      8      -7.4425      2.00000
      9      -5.4300      2.00000
     10      -5.1383      2.00000
     11      -4.5585      2.00000
     12      -4.3726      2.00000
     13      -3.1147      2.00000
     14      -3.0734      2.00000
     15      -2.9770      2.00000
     16      -2.8289      2.00000
     17       0.8232      2.00000
     18       1.1916      2.00000
     19       1.2645      2.00000
     20       1.9077      2.00000
     21      11.1340      0.00000
     22      11.2326      0.00000
     23      11.8980      0.00000
     24      12.2389      0.00000
     25      13.1680      0.00000
     26      13.6541      0.00000
     27      14.2155      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9824      2.00000
      2     -17.3254      2.00000
      3     -16.5868      2.00000
      4     -14.7541      2.00000
      5     -11.5576      2.00000
      6      -9.6791      2.00000
      7      -9.0513      2.00000
      8      -6.9412      2.00000
      9      -6.4315      2.00000
     10      -5.6965      2.00000
     11      -5.4680      2.00000
     12      -3.8861      2.00000
     13      -3.7384      2.00000
     14      -3.0755      2.00000
     15      -2.8082      2.00000
     16      -1.8487      2.00000
     17       0.9562      2.00000
     18       1.5633      2.00000
     19       1.7078      2.00000
     20       2.4970      2.00000
     21      10.2632      0.00000
     22      11.3879      0.00000
     23      12.0400      0.00000
     24      12.6539      0.00000
     25      12.8667      0.00000
     26      13.4682      0.00000
     27      13.8881      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.4015      2.00000
      2     -19.3385      2.00000
      3     -14.2016      2.00000
      4     -14.1885      2.00000
      5     -11.6092      2.00000
      6     -11.4463      2.00000
      7      -8.3032      2.00000
      8      -8.0752      2.00000
      9      -6.1291      2.00000
     10      -6.0025      2.00000
     11      -4.9872      2.00000
     12      -4.7738      2.00000
     13      -3.8186      2.00000
     14      -3.1407      2.00000
     15      -1.9975      2.00000
     16      -1.6598      2.00000
     17       1.2539      2.00000
     18       1.2972      2.00000
     19       1.8004      2.00000
     20       2.5670      2.00000
     21      10.2599      0.00000
     22      11.5999      0.00000
     23      11.8422      0.00000
     24      12.3541      0.00000
     25      12.4869      0.00000
     26      13.3621      0.00000
     27      14.0435      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9566      2.00000
      2     -18.9018      2.00000
      3     -15.7135      2.00000
      4     -15.6778      2.00000
      5     -10.6696      2.00000
      6     -10.4765      2.00000
      7      -7.3952      2.00000
      8      -7.2856      2.00000
      9      -6.6941      2.00000
     10      -6.6095      2.00000
     11      -4.5799      2.00000
     12      -4.3475      2.00000
     13      -3.5690      2.00000
     14      -2.9876      2.00000
     15      -2.0296      2.00000
     16      -1.9813      2.00000
     17       0.7991      2.00000
     18       1.0368      2.00000
     19       1.4385      2.00000
     20       2.0768      2.00000
     21      10.6696      0.00000
     22      11.2258      0.00000
     23      11.6646      0.00000
     24      12.5310      0.00000
     25      13.0887      0.00000
     26      13.5327      0.00000
     27      14.1257      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6651      2.00000
      2     -17.6645      2.00000
      3     -17.6225      2.00000
      4     -17.6218      2.00000
      5      -9.1355      2.00000
      6      -9.1348      2.00000
      7      -9.0794      2.00000
      8      -9.0787      2.00000
      9      -4.3204      2.00000
     10      -4.3199      2.00000
     11      -4.1709      2.00000
     12      -4.1706      2.00000
     13      -3.1856      2.00000
     14      -3.1846      2.00000
     15      -3.1633      2.00000
     16      -3.1623      2.00000
     17       0.7521      2.00000
     18       0.7533      2.00000
     19       1.0184      2.00000
     20       1.0192      2.00000
     21      11.7718      0.00000
     22      11.7730      0.00000
     23      12.1507      0.00000
     24      12.1520      0.00000
     25      13.3743      0.00000
     26      13.3755      0.00000
     27      13.5201      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9565      2.00000
      2     -18.9020      2.00000
      3     -15.7136      2.00000
      4     -15.6777      2.00000
      5     -10.6697      2.00000
      6     -10.4762      2.00000
      7      -7.3955      2.00000
      8      -7.2853      2.00000
      9      -6.6940      2.00000
     10      -6.6098      2.00000
     11      -4.5803      2.00000
     12      -4.3472      2.00000
     13      -3.5691      2.00000
     14      -2.9880      2.00000
     15      -2.0300      2.00000
     16      -1.9805      2.00000
     17       0.7989      2.00000
     18       1.0369      2.00000
     19       1.4394      2.00000
     20       2.0759      2.00000
     21      10.6704      0.00000
     22      11.2254      0.00000
     23      11.6643      0.00000
     24      12.5319      0.00000
     25      13.0898      0.00000
     26      13.5317      0.00000
     27      14.1170      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4569      2.00000
      2     -17.7055      2.00000
      3     -14.8727      2.00000
      4     -14.1583      2.00000
      5     -11.5796      2.00000
      6     -11.1636      2.00000
      7      -7.8406      2.00000
      8      -7.6449      2.00000
      9      -7.5333      2.00000
     10      -6.4703      2.00000
     11      -5.4867      2.00000
     12      -3.9700      2.00000
     13      -3.8287      2.00000
     14      -2.9939      2.00000
     15      -2.9055      2.00000
     16      -1.3428      2.00000
     17       1.0180      2.00000
     18       2.0358      2.00000
     19       2.5370      2.00000
     20       2.7580      2.00000
     21       9.7979      0.00000
     22      11.1774      0.00000
     23      12.0189      0.00000
     24      12.3419      0.00000
     25      12.6477      0.00000
     26      13.2611      0.00000
     27      13.6311      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9831      2.00000
      2     -17.3244      2.00000
      3     -16.5883      2.00000
      4     -14.7527      2.00000
      5     -11.5537      2.00000
      6      -9.6813      2.00000
      7      -9.0442      2.00000
      8      -6.9471      2.00000
      9      -6.4286      2.00000
     10      -5.7090      2.00000
     11      -5.4669      2.00000
     12      -3.8895      2.00000
     13      -3.7304      2.00000
     14      -3.0794      2.00000
     15      -2.8094      2.00000
     16      -1.8527      2.00000
     17       0.9644      2.00000
     18       1.5594      2.00000
     19       1.6904      2.00000
     20       2.5152      2.00000
     21      10.2580      0.00000
     22      11.3974      0.00000
     23      12.0471      0.00000
     24      12.6637      0.00000
     25      12.8813      0.00000
     26      13.4435      0.00000
     27      13.8868      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6713      2.00000
      2     -18.6333      2.00000
      3     -16.2024      2.00000
      4     -16.1602      2.00000
      5     -10.8290      2.00000
      6     -10.6863      2.00000
      7      -7.6098      2.00000
      8      -7.4518      2.00000
      9      -5.4221      2.00000
     10      -5.1251      2.00000
     11      -4.5659      2.00000
     12      -4.3744      2.00000
     13      -3.1160      2.00000
     14      -3.0747      2.00000
     15      -2.9825      2.00000
     16      -2.8373      2.00000
     17       0.8154      2.00000
     18       1.1961      2.00000
     19       1.2644      2.00000
     20       1.9197      2.00000
     21      11.1410      0.00000
     22      11.2292      0.00000
     23      11.8941      0.00000
     24      12.2327      0.00000
     25      13.1857      0.00000
     26      13.6499      0.00000
     27      14.2129      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0118      2.00000
      2     -17.2886      2.00000
      3     -16.5651      2.00000
      4     -14.7515      2.00000
      5     -11.4727      2.00000
      6      -9.7459      2.00000
      7      -9.0995      2.00000
      8      -7.0877      2.00000
      9      -6.2685      2.00000
     10      -5.7751      2.00000
     11      -5.3987      2.00000
     12      -3.9728      2.00000
     13      -3.7645      2.00000
     14      -3.2600      2.00000
     15      -2.8021      2.00000
     16      -1.9012      2.00000
     17       1.3595      2.00000
     18       1.6650      2.00000
     19       2.0073      2.00000
     20       2.1126      2.00000
     21       9.9905      0.00000
     22      11.7902      0.00000
     23      11.9517      0.00000
     24      12.9320      0.00000
     25      12.9703      0.00000
     26      13.5978      0.00000
     27      13.9035      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7711      2.00000
      2     -16.2140      2.00000
      3     -15.3935      2.00000
      4     -15.1907      2.00000
      5     -11.6855      2.00000
      6      -9.8315      2.00000
      7      -9.5092      2.00000
      8      -7.7657      2.00000
      9      -6.3939      2.00000
     10      -6.1238      2.00000
     11      -5.2465      2.00000
     12      -5.0502      2.00000
     13      -3.5884      2.00000
     14      -3.4407      2.00000
     15      -2.3457      2.00000
     16      -1.4559      2.00000
     17       0.7808      2.00000
     18       2.1777      2.00000
     19       2.4006      2.00000
     20       3.3490      2.00000
     21      10.2779      0.00000
     22      10.5059      0.00000
     23      10.8399      0.00000
     24      11.3365      0.00000
     25      11.8981      0.00000
     26      12.8012      0.00000
     27      15.4273      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3241      2.00000
      2     -16.9270      2.00000
      3     -15.8678      2.00000
      4     -15.1917      2.00000
      5     -11.0506      2.00000
      6     -10.6149      2.00000
      7      -9.4747      2.00000
      8      -7.3853      2.00000
      9      -6.1364      2.00000
     10      -4.8846      2.00000
     11      -4.7388      2.00000
     12      -4.2471      2.00000
     13      -3.9387      2.00000
     14      -3.8150      2.00000
     15      -2.9668      2.00000
     16      -1.8034      2.00000
     17       1.0504      2.00000
     18       1.6433      2.00000
     19       1.7826      2.00000
     20       3.0541      2.00000
     21      10.4315      0.00000
     22      11.1202      0.00000
     23      12.0688      0.00000
     24      12.4179      0.00000
     25      12.8579      0.00000
     26      12.9341      0.00000
     27      14.1908      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.0026      2.00000
      2     -19.0020      2.00000
      3     -15.1860      2.00000
      4     -15.1844      2.00000
      5     -11.7825      2.00000
      6     -11.7803      2.00000
      7      -6.6972      2.00000
      8      -6.6944      2.00000
      9      -5.9429      2.00000
     10      -5.9413      2.00000
     11      -4.7511      2.00000
     12      -4.7504      2.00000
     13      -3.0714      2.00000
     14      -3.0701      2.00000
     15      -2.8554      2.00000
     16      -2.8544      2.00000
     17       1.1331      2.00000
     18       1.1381      2.00000
     19       2.0724      2.00000
     20       2.0735      2.00000
     21      11.4261      0.00000
     22      11.4286      0.00000
     23      11.8413      0.00000
     24      11.8431      0.00000
     25      13.5423      0.00000
     26      13.5433      0.00000
     27      13.9724      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4141      2.00000
      2     -17.7601      2.00000
      3     -14.8978      2.00000
      4     -14.2213      2.00000
      5     -11.5541      2.00000
      6     -11.2380      2.00000
      7      -7.8289      2.00000
      8      -7.5384      2.00000
      9      -7.3943      2.00000
     10      -6.6551      2.00000
     11      -4.9275      2.00000
     12      -4.0266      2.00000
     13      -3.7970      2.00000
     14      -3.1082      2.00000
     15      -2.8901      2.00000
     16      -1.2924      2.00000
     17       0.7011      2.00000
     18       1.9322      2.00000
     19       2.1295      2.00000
     20       3.1078      2.00000
     21      10.2031      0.00000
     22      10.8815      0.00000
     23      11.3998      0.00000
     24      11.8100      0.00000
     25      12.3574      0.00000
     26      13.1543      0.00000
     27      14.3462      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9824      2.00000
      2     -17.3253      2.00000
      3     -16.5868      2.00000
      4     -14.7543      2.00000
      5     -11.5572      2.00000
      6      -9.6792      2.00000
      7      -9.0521      2.00000
      8      -6.9414      2.00000
      9      -6.4318      2.00000
     10      -5.6969      2.00000
     11      -5.4665      2.00000
     12      -3.8847      2.00000
     13      -3.7383      2.00000
     14      -3.0749      2.00000
     15      -2.8093      2.00000
     16      -1.8496      2.00000
     17       0.9559      2.00000
     18       1.5638      2.00000
     19       1.7071      2.00000
     20       2.4973      2.00000
     21      10.2628      0.00000
     22      11.3873      0.00000
     23      12.0404      0.00000
     24      12.6552      0.00000
     25      12.8672      0.00000
     26      13.4672      0.00000
     27      13.8887      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6705      2.00000
      2     -18.6325      2.00000
      3     -16.2035      2.00000
      4     -16.1612      2.00000
      5     -10.8331      2.00000
      6     -10.6908      2.00000
      7      -7.6020      2.00000
      8      -7.4431      2.00000
      9      -5.4300      2.00000
     10      -5.1384      2.00000
     11      -4.5587      2.00000
     12      -4.3723      2.00000
     13      -3.1141      2.00000
     14      -3.0728      2.00000
     15      -2.9774      2.00000
     16      -2.8297      2.00000
     17       0.8236      2.00000
     18       1.1931      2.00000
     19       1.2633      2.00000
     20       1.9070      2.00000
     21      11.1335      0.00000
     22      11.2324      0.00000
     23      11.8986      0.00000
     24      12.2394      0.00000
     25      13.1683      0.00000
     26      13.6542      0.00000
     27      14.2165      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9529      2.00000
      2     -17.3617      2.00000
      3     -16.6095      2.00000
      4     -14.7570      2.00000
      5     -11.6340      2.00000
      6      -9.6170      2.00000
      7      -8.9915      2.00000
      8      -6.6734      2.00000
      9      -6.6601      2.00000
     10      -5.6753      2.00000
     11      -5.5550      2.00000
     12      -3.7536      2.00000
     13      -3.7303      2.00000
     14      -2.9028      2.00000
     15      -2.8399      2.00000
     16      -1.7956      2.00000
     17       0.6033      2.00000
     18       1.2535      2.00000
     19       1.7553      2.00000
     20       2.7795      2.00000
     21      10.4356      0.00000
     22      11.4335      0.00000
     23      11.6105      0.00000
     24      12.1444      0.00000
     25      13.0346      0.00000
     26      13.1948      0.00000
     27      13.9533      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3945      2.00000
      2     -19.3458      2.00000
      3     -14.2069      2.00000
      4     -14.1824      2.00000
      5     -11.5393      2.00000
      6     -11.5167      2.00000
      7      -8.2921      2.00000
      8      -8.1065      2.00000
      9      -6.1538      2.00000
     10      -5.9419      2.00000
     11      -4.9310      2.00000
     12      -4.8666      2.00000
     13      -3.7725      2.00000
     14      -3.1359      2.00000
     15      -1.9478      2.00000
     16      -1.7263      2.00000
     17       1.0585      2.00000
     18       1.3656      2.00000
     19       2.0485      2.00000
     20       2.4034      2.00000
     21      10.3295      0.00000
     22      11.4115      0.00000
     23      12.1131      0.00000
     24      12.2473      0.00000
     25      12.7706      0.00000
     26      13.0731      0.00000
     27      14.3133      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9565      2.00000
      2     -18.9020      2.00000
      3     -15.7138      2.00000
      4     -15.6775      2.00000
      5     -10.6670      2.00000
      6     -10.4794      2.00000
      7      -7.4006      2.00000
      8      -7.2801      2.00000
      9      -6.6947      2.00000
     10      -6.6084      2.00000
     11      -4.5777      2.00000
     12      -4.3526      2.00000
     13      -3.5623      2.00000
     14      -2.9915      2.00000
     15      -2.0321      2.00000
     16      -1.9787      2.00000
     17       0.8047      2.00000
     18       1.0292      2.00000
     19       1.4317      2.00000
     20       2.0854      2.00000
     21      10.6712      0.00000
     22      11.2202      0.00000
     23      11.6711      0.00000
     24      12.5292      0.00000
     25      13.0967      0.00000
     26      13.5269      0.00000
     27      14.1122      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6711      2.00000
      2     -17.6701      2.00000
      3     -17.6164      2.00000
      4     -17.6158      2.00000
      5      -9.2500      2.00000
      6      -9.2430      2.00000
      7      -8.9638      2.00000
      8      -8.9576      2.00000
      9      -4.3250      2.00000
     10      -4.3196      2.00000
     11      -4.1750      2.00000
     12      -4.1716      2.00000
     13      -3.2146      2.00000
     14      -3.2015      2.00000
     15      -3.1497      2.00000
     16      -3.1362      2.00000
     17       0.4884      2.00000
     18       0.4949      2.00000
     19       1.3075      2.00000
     20       1.3133      2.00000
     21      11.6703      0.00000
     22      11.6809      0.00000
     23      12.1466      0.00000
     24      12.1499      0.00000
     25      13.1858      0.00000
     26      13.2109      0.00000
     27      13.6554      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.602  12.756  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.756  16.944  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.948  -0.001   0.001   7.751   0.003  -0.002
  0.006   0.007  -0.001  -3.945  -0.000   0.003   7.745   0.001
 -0.002  -0.003   0.001  -0.000  -3.948  -0.002   0.001   7.752
  0.008   0.010   7.751   0.003  -0.002 -17.322  -0.007   0.003
 -0.017  -0.022   0.003   7.745   0.001  -0.007 -17.308  -0.004
  0.006   0.008  -0.002   0.001   7.752   0.003  -0.004 -17.326
 total augmentation occupancy for first ion, spin component:           1
  7.306  -3.228  -0.094   0.084  -0.007  -0.025   0.032  -0.007
 -3.228   1.522   0.097  -0.136   0.035   0.017  -0.024   0.006
 -0.094   0.097   1.525  -0.076   0.012   0.139   0.004  -0.003
  0.084  -0.136  -0.076   1.627  -0.055   0.004   0.130   0.002
 -0.007   0.035   0.012  -0.055   1.490  -0.003   0.002   0.138
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.138  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0035: real time    0.0035
    FORHF :  cpu time  149.6380: real time  150.1966
    FORNL :  cpu time    0.0431: real time    0.0432
    STRESS:  cpu time    0.1161: real time    0.1164
    FORCOR:  cpu time    0.0980: real time    0.0982
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96553

 E6    (eV) :    -1.0392
 E8    (eV) :    -0.9263
 % E8        : 47.13
    FORVDW:  cpu time    0.1447: real time    0.1452

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.08011    91.08011    91.08011
  Ewald     174.62481    -0.30821 -1266.47112    -0.04878     0.06773    -1.09573
  Hartree   583.43282   483.22134  -348.22498    -0.00935     0.03272    -0.67603
  E(xc)    -131.26545  -131.46410  -132.22644    -0.00039     0.00017    -0.00017
  Local   -1282.93007 -1017.16716  1039.91336     0.04808    -0.09427     1.72010
  n-local   -71.42454   -74.52866   -82.98333     0.00001     0.00023    -0.00972
  augment     2.50518     2.90626     4.27794     0.00024    -0.00017     0.00130
  Kinetic   672.96653   685.43491   733.93542     0.00884    -0.00630     0.05436
  Fock      -37.04758   -37.22162   -37.46666     0.00014    -0.00009     0.00019
  vdW        -1.97410    -2.00622    -1.89001    -0.00001    -0.00000    -0.00032
  -------------------------------------------------------------------------------------
  Total      -0.03229    -0.05335    -0.05569    -0.00121     0.00002    -0.00603
  in kB      -0.66139    -1.09283    -1.14088    -0.02482     0.00041    -0.12356
  external pressure =       -0.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.21
      direct lattice vectors                 reciprocal lattice vectors
     3.985626534  0.000084251 -0.002804648     0.250977278  0.000002434  0.107570554
    -0.000084756  4.288742611  0.000100698     0.000071953  0.233166010  0.109254698
    -1.961668124 -2.143993239  4.576896983     0.000153793 -0.000005128  0.218552154

  length of vectors
     3.985627522  4.288742613  5.421515916     0.273058635  0.257493655  0.218552209


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.658E+01 -.350E+02 0.116E+03   0.836E+01 0.375E+02 -.121E+03   -.172E+01 -.245E+01 0.490E+01
   -.681E+01 0.350E+02 -.116E+03   0.859E+01 -.375E+02 0.121E+03   -.173E+01 0.245E+01 -.488E+01
   -.676E+01 -.350E+02 -.116E+03   0.854E+01 0.375E+02 0.121E+03   -.173E+01 -.245E+01 -.489E+01
   -.659E+01 0.350E+02 0.116E+03   0.836E+01 -.375E+02 -.121E+03   -.172E+01 0.245E+01 0.489E+01
   -.967E+01 -.237E+02 0.606E+02   0.113E+02 0.261E+02 -.662E+02   -.153E+01 -.228E+01 0.541E+01
   -.983E+01 0.238E+02 -.606E+02   0.114E+02 -.261E+02 0.663E+02   -.154E+01 0.228E+01 -.540E+01
   -.984E+01 -.237E+02 -.606E+02   0.115E+02 0.261E+02 0.662E+02   -.154E+01 -.228E+01 -.541E+01
   -.969E+01 0.238E+02 0.606E+02   0.113E+02 -.261E+02 -.663E+02   -.153E+01 0.229E+01 0.541E+01
   0.123E+02 -.392E+02 0.126E+03   -.199E+02 0.502E+02 -.144E+03   0.709E+01 -.101E+02 0.162E+02
   0.121E+02 0.392E+02 -.126E+03   -.198E+02 -.501E+02 0.143E+03   0.706E+01 0.101E+02 -.162E+02
   0.121E+02 -.392E+02 -.126E+03   -.197E+02 0.501E+02 0.144E+03   0.707E+01 -.101E+02 -.162E+02
   0.123E+02 0.392E+02 0.126E+03   -.199E+02 -.501E+02 -.143E+03   0.708E+01 0.101E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.929E-02 0.588E-02   -.178E-13 0.213E-13 0.284E-13   0.153E+02 0.930E-02 -.488E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34119      1.71672      4.09910        -0.020722     -0.038759     -0.000443
      0.31088      0.32610      0.72118        -0.017811      0.034974      0.007181
      2.30376      1.71623      0.72005        -0.018677     -0.036690      0.005658
     -1.65152      0.32647      4.10119        -0.021853      0.037611     -0.002387
      0.62329      2.12526      3.12967         0.010774      0.009147      0.007200
      0.59503     -0.08357      1.68966         0.012193     -0.004715     -0.003967
      2.58838      2.12476      1.68889         0.011595      0.008058     -0.006072
      2.61691     -0.08323      3.12982         0.008037     -0.005974      0.000320
     -1.12141      1.66837      4.18930         0.009278      0.000034      0.000205
      2.83386      0.37457      0.63011         0.009090     -0.002213     -0.001945
      0.84100      1.66803      0.63259         0.009466      0.000495     -0.005263
      0.87149      0.37495      4.18822         0.008630     -0.001969     -0.000489
 -----------------------------------------------------------------------------------
    total drift:                                0.002855      0.000106     -0.000192


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09344559 eV

  energy  without entropy=      -97.09344559  energy(sigma->0) =      -97.09344559
  enthalpy is  TOTEN    =       -97.09339677 eV   P V=        0.00004882

 d Force =-0.5119585E-04[-0.792E-04,-0.232E-04]  d Energy = 0.1164369E-04-0.628E-04
 d Force = 0.5674627E+00[ 0.567E+00, 0.568E+00]  d Ewald  = 0.1445626E+01-0.878E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1023: real time    0.1026


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0113
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0158: real time    0.0158
    CHARGE:  cpu time    0.0694: real time    0.0696
 writing wavefunctions
     LOOP+:  cpu time 1232.2456: real time 1237.3937


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.0967
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.1757: real time   98.6216
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.3504: real time   98.7971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8498833E-04  (-0.3714967E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4438541 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.06518441
  Ewald energy   TEWEN  =     -1091.50097250
  -Hartree energ DENC   =      -718.64034248
  -exchange      EXHF   =        92.47314425
  -V(xc)+E(xc)   XCENC  =       120.79056916
  PAW double counting   =      3692.43028424    -3702.13081342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.66274015
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12782686 eV

  energy without entropy =      -95.12782686  energy(sigma->0) =      -95.12782686
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.3476: real time   98.6349
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.5187: real time   98.8065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2639332E-03  (-0.1513069E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4438947 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.06518441
  Ewald energy   TEWEN  =     -1091.50097250
  -Hartree energ DENC   =      -718.90997524
  -exchange      EXHF   =        92.47836896
  -V(xc)+E(xc)   XCENC  =       120.79762844
  PAW double counting   =      3692.51325406    -3702.21500101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.40443753
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12809079 eV

  energy without entropy =      -95.12809079  energy(sigma->0) =      -95.12809079
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   97.8048: real time   98.4073
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   97.9756: real time   98.5786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9384007E-04  (-0.5086050E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437445 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.06518441
  Ewald energy   TEWEN  =     -1091.50097250
  -Hartree energ DENC   =      -719.05298786
  -exchange      EXHF   =        92.48034422
  -V(xc)+E(xc)   XCENC  =       120.80044012
  PAW double counting   =      3692.87963443    -3702.58167778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.26600930
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12818463 eV

  energy without entropy =      -95.12818463  energy(sigma->0) =      -95.12818463
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.4460: real time   98.7131
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.6171: real time   98.8845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3069906E-04  (-0.1419927E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436394 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.06518441
  Ewald energy   TEWEN  =     -1091.50097250
  -Hartree energ DENC   =      -719.02996293
  -exchange      EXHF   =        92.47891909
  -V(xc)+E(xc)   XCENC  =       120.79863724
  PAW double counting   =      3693.30464107    -3703.00609828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.28642305
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12821533 eV

  energy without entropy =      -95.12821533  energy(sigma->0) =      -95.12821533
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   97.9446: real time   98.4067
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.1153: real time   98.5780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6149707E-05  (-0.3023286E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436483 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.06518441
  Ewald energy   TEWEN  =     -1091.50097250
  -Hartree energ DENC   =      -718.98254124
  -exchange      EXHF   =        92.47778150
  -V(xc)+E(xc)   XCENC  =       120.79703299
  PAW double counting   =      3693.42915496    -3703.13018595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.33153527
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12822148 eV

  energy without entropy =      -95.12822148  energy(sigma->0) =      -95.12822148
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.3847: real time   98.8143
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.5557: real time   98.9859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1445304E-05  (-0.1962740E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436814 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.06518441
  Ewald energy   TEWEN  =     -1091.50097250
  -Hartree energ DENC   =      -718.97896018
  -exchange      EXHF   =        92.47804923
  -V(xc)+E(xc)   XCENC  =       120.79724837
  PAW double counting   =      3693.34512409    -3703.04619403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.33556194
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12822293 eV

  energy without entropy =      -95.12822293  energy(sigma->0) =      -95.12822293
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.2430: real time   98.5415
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4140: real time   98.7129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1272300E-05  (-0.1047023E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436889 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.06518441
  Ewald energy   TEWEN  =     -1091.50097250
  -Hartree energ DENC   =      -718.99135616
  -exchange      EXHF   =        92.47858049
  -V(xc)+E(xc)   XCENC  =       120.79787943
  PAW double counting   =      3693.26843729    -3702.96964534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.32419144
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12822420 eV

  energy without entropy =      -95.12822420  energy(sigma->0) =      -95.12822420
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.0964
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.0707: real time   98.6695
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   97.9928: real time   98.2584
    CHARGE:  cpu time    0.0700: real time    0.0702
    --------------------------------------------
      LOOP:  cpu time  196.2349: real time  197.0997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7462741E-06  (-0.5546673E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436769 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.06518441
  Ewald energy   TEWEN  =     -1091.50097250
  -Hartree energ DENC   =      -718.99640494
  -exchange      EXHF   =        92.47861305
  -V(xc)+E(xc)   XCENC  =       120.79808198
  PAW double counting   =      3693.25984135    -3702.96108292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.31946605
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12822495 eV

  energy without entropy =      -95.12822495  energy(sigma->0) =      -95.12822495
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9889


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8961       2 -48.8967       3 -48.8963       4 -48.8963       5 -30.2425
       6 -30.2423       7 -30.2422       8 -30.2440       9 -60.7397      10 -60.7391
      11 -60.7397      12 -60.7390
 
 
 
 E-fermi :   3.4434     XC(G=0):  -8.4559     alpha+bet :-10.9797


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8342      2.00000
      2     -16.0668      2.00000
      3     -15.3562      2.00000
      4     -15.1548      2.00000
      5     -11.6891      2.00000
      6      -9.9487      2.00000
      7      -9.2128      2.00000
      8      -7.5362      2.00000
      9      -7.1764      2.00000
     10      -6.2008      2.00000
     11      -5.5282      2.00000
     12      -4.8362      2.00000
     13      -4.2635      2.00000
     14      -3.5090      2.00000
     15      -2.1627      2.00000
     16      -1.3520      2.00000
     17       1.3322      2.00000
     18       2.1738      2.00000
     19       3.0086      2.00000
     20       3.1168      2.00000
     21      10.4079      0.00000
     22      11.0708      0.00000
     23      11.2612      0.00000
     24      12.3957      0.00000
     25      12.9198      0.00000
     26      12.9415      0.00000
     27      14.2759      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3690      2.00000
      2     -16.8983      2.00000
      3     -15.7750      2.00000
      4     -15.1771      2.00000
      5     -11.1381      2.00000
      6     -10.5501      2.00000
      7      -9.5061      2.00000
      8      -7.0718      2.00000
      9      -6.5624      2.00000
     10      -5.0197      2.00000
     11      -4.8373      2.00000
     12      -4.3450      2.00000
     13      -4.1174      2.00000
     14      -3.6563      2.00000
     15      -2.9067      2.00000
     16      -2.0718      2.00000
     17       1.6257      2.00000
     18       1.6300      2.00000
     19       2.2873      2.00000
     20       2.6806      2.00000
     21      10.6269      0.00000
     22      11.9084      0.00000
     23      12.2446      0.00000
     24      12.3347      0.00000
     25      13.1839      0.00000
     26      13.2379      0.00000
     27      13.7378      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.0067      2.00000
      2     -19.0060      2.00000
      3     -15.1866      2.00000
      4     -15.1850      2.00000
      5     -11.7798      2.00000
      6     -11.7774      2.00000
      7      -6.7110      2.00000
      8      -6.7088      2.00000
      9      -5.9288      2.00000
     10      -5.9276      2.00000
     11      -4.7613      2.00000
     12      -4.7609      2.00000
     13      -3.0848      2.00000
     14      -3.0831      2.00000
     15      -2.8553      2.00000
     16      -2.8547      2.00000
     17       1.1178      2.00000
     18       1.1224      2.00000
     19       2.0889      2.00000
     20       2.0903      2.00000
     21      11.4433      0.00000
     22      11.4442      0.00000
     23      11.8419      0.00000
     24      11.8433      0.00000
     25      13.5553      0.00000
     26      13.5554      0.00000
     27      13.9825      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4598      2.00000
      2     -17.7083      2.00000
      3     -14.8746      2.00000
      4     -14.1601      2.00000
      5     -11.5830      2.00000
      6     -11.1656      2.00000
      7      -7.8409      2.00000
      8      -7.6464      2.00000
      9      -7.5362      2.00000
     10      -6.4727      2.00000
     11      -5.4877      2.00000
     12      -3.9720      2.00000
     13      -3.8301      2.00000
     14      -2.9953      2.00000
     15      -2.9078      2.00000
     16      -1.3453      2.00000
     17       1.0162      2.00000
     18       2.0368      2.00000
     19       2.5353      2.00000
     20       2.7584      2.00000
     21       9.7958      0.00000
     22      11.1754      0.00000
     23      12.0154      0.00000
     24      12.3404      0.00000
     25      12.6453      0.00000
     26      13.2586      0.00000
     27      13.6309      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9860      2.00000
      2     -17.3271      2.00000
      3     -16.5908      2.00000
      4     -14.7548      2.00000
      5     -11.5550      2.00000
      6      -9.6838      2.00000
      7      -9.0462      2.00000
      8      -6.9486      2.00000
      9      -6.4308      2.00000
     10      -5.7107      2.00000
     11      -5.4690      2.00000
     12      -3.8902      2.00000
     13      -3.7311      2.00000
     14      -3.0828      2.00000
     15      -2.8109      2.00000
     16      -1.8560      2.00000
     17       0.9620      2.00000
     18       1.5608      2.00000
     19       1.6887      2.00000
     20       2.5154      2.00000
     21      10.2549      0.00000
     22      11.3942      0.00000
     23      12.0454      0.00000
     24      12.6638      0.00000
     25      12.8814      0.00000
     26      13.4421      0.00000
     27      13.8872      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6740      2.00000
      2     -18.6362      2.00000
      3     -16.2047      2.00000
      4     -16.1629      2.00000
      5     -10.8294      2.00000
      6     -10.6888      2.00000
      7      -7.6117      2.00000
      8      -7.4526      2.00000
      9      -5.4236      2.00000
     10      -5.1271      2.00000
     11      -4.5682      2.00000
     12      -4.3776      2.00000
     13      -3.1183      2.00000
     14      -3.0776      2.00000
     15      -2.9847      2.00000
     16      -2.8384      2.00000
     17       0.8147      2.00000
     18       1.1956      2.00000
     19       1.2632      2.00000
     20       1.9194      2.00000
     21      11.1387      0.00000
     22      11.2265      0.00000
     23      11.8928      0.00000
     24      12.2321      0.00000
     25      13.1846      0.00000
     26      13.6474      0.00000
     27      14.2135      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0146      2.00000
      2     -17.2914      2.00000
      3     -16.5677      2.00000
      4     -14.7535      2.00000
      5     -11.4752      2.00000
      6      -9.7481      2.00000
      7      -9.0997      2.00000
      8      -7.0887      2.00000
      9      -6.2703      2.00000
     10      -5.7763      2.00000
     11      -5.4032      2.00000
     12      -3.9761      2.00000
     13      -3.7655      2.00000
     14      -3.2616      2.00000
     15      -2.8032      2.00000
     16      -1.9030      2.00000
     17       1.3585      2.00000
     18       1.6645      2.00000
     19       2.0074      2.00000
     20       2.1112      2.00000
     21       9.9891      0.00000
     22      11.7888      0.00000
     23      11.9496      0.00000
     24      12.9292      0.00000
     25      12.9682      0.00000
     26      13.5944      0.00000
     27      13.9000      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3970      2.00000
      2     -19.3488      2.00000
      3     -14.2083      2.00000
      4     -14.1846      2.00000
      5     -11.5427      2.00000
      6     -11.5184      2.00000
      7      -8.2933      2.00000
      8      -8.1102      2.00000
      9      -6.1548      2.00000
     10      -5.9428      2.00000
     11      -4.9328      2.00000
     12      -4.8690      2.00000
     13      -3.7749      2.00000
     14      -3.1367      2.00000
     15      -1.9517      2.00000
     16      -1.7269      2.00000
     17       1.0570      2.00000
     18       1.3662      2.00000
     19       2.0489      2.00000
     20       2.4023      2.00000
     21      10.3252      0.00000
     22      11.4082      0.00000
     23      12.1144      0.00000
     24      12.2479      0.00000
     25      12.7649      0.00000
     26      13.0713      0.00000
     27      14.3150      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9590      2.00000
      2     -18.9050      2.00000
      3     -15.7161      2.00000
      4     -15.6799      2.00000
      5     -10.6683      2.00000
      6     -10.4817      2.00000
      7      -7.4013      2.00000
      8      -7.2813      2.00000
      9      -6.6979      2.00000
     10      -6.6114      2.00000
     11      -4.5788      2.00000
     12      -4.3554      2.00000
     13      -3.5643      2.00000
     14      -2.9925      2.00000
     15      -2.0344      2.00000
     16      -1.9799      2.00000
     17       0.8029      2.00000
     18       1.0291      2.00000
     19       1.4313      2.00000
     20       2.0851      2.00000
     21      10.6670      0.00000
     22      11.2186      0.00000
     23      11.6698      0.00000
     24      12.5264      0.00000
     25      13.0963      0.00000
     26      13.5277      0.00000
     27      14.1099      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6736      2.00000
      2     -17.6726      2.00000
      3     -17.6192      2.00000
      4     -17.6186      2.00000
      5      -9.2516      2.00000
      6      -9.2434      2.00000
      7      -8.9664      2.00000
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     10      -4.3232      2.00000
     11      -4.1768      2.00000
     12      -4.1736      2.00000
     13      -3.2161      2.00000
     14      -3.2033      2.00000
     15      -3.1504      2.00000
     16      -3.1378      2.00000
     17       0.4867      2.00000
     18       0.4941      2.00000
     19       1.3072      2.00000
     20       1.3132      2.00000
     21      11.6674      0.00000
     22      11.6771      0.00000
     23      12.1450      0.00000
     24      12.1500      0.00000
     25      13.1863      0.00000
     26      13.2119      0.00000
     27      13.6414      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.8046      2.00000
      2     -16.1421      2.00000
      3     -15.3751      2.00000
      4     -15.1738      2.00000
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     10      -6.1651      2.00000
     11      -5.3062      2.00000
     12      -5.0760      2.00000
     13      -3.8733      2.00000
     14      -3.4780      2.00000
     15      -2.2324      2.00000
     16      -1.4030      2.00000
     17       1.0324      2.00000
     18       2.1256      2.00000
     19       2.6019      2.00000
     20       3.3951      2.00000
     21      10.4293      0.00000
     22      10.7664      0.00000
     23      11.1420      0.00000
     24      11.3913      0.00000
     25      12.4570      0.00000
     26      12.8802      0.00000
     27      15.0596      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3276      2.00000
      2     -16.9304      2.00000
      3     -15.8704      2.00000
      4     -15.1917      2.00000
      5     -11.0505      2.00000
      6     -10.6122      2.00000
      7      -9.4781      2.00000
      8      -7.3849      2.00000
      9      -6.1431      2.00000
     10      -4.8917      2.00000
     11      -4.7438      2.00000
     12      -4.2585      2.00000
     13      -3.9314      2.00000
     14      -3.8137      2.00000
     15      -2.9714      2.00000
     16      -1.8087      2.00000
     17       1.0549      2.00000
     18       1.6275      2.00000
     19       1.7794      2.00000
     20       3.0664      2.00000
     21      10.4335      0.00000
     22      11.1220      0.00000
     23      12.0745      0.00000
     24      12.4277      0.00000
     25      12.8670      0.00000
     26      12.9343      0.00000
     27      14.2078      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0323      2.00000
      2     -18.9786      2.00000
      3     -15.2197      2.00000
      4     -15.1552      2.00000
      5     -11.8195      2.00000
      6     -11.7393      2.00000
      7      -6.7116      2.00000
      8      -6.6693      2.00000
      9      -6.2008      2.00000
     10      -5.6029      2.00000
     11      -5.0075      2.00000
     12      -4.5959      2.00000
     13      -3.0857      2.00000
     14      -3.0788      2.00000
     15      -2.9068      2.00000
     16      -2.8049      2.00000
     17       0.8340      2.00000
     18       1.5669      2.00000
     19       1.5899      2.00000
     20       2.4831      2.00000
     21      10.8619      0.00000
     22      11.7762      0.00000
     23      11.7817      0.00000
     24      11.9866      0.00000
     25      13.4616      0.00000
     26      13.5967      0.00000
     27      13.8209      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3685      2.00000
      2     -16.8973      2.00000
      3     -15.7761      2.00000
      4     -15.1777      2.00000
      5     -11.1415      2.00000
      6     -10.5526      2.00000
      7      -9.5056      2.00000
      8      -7.0782      2.00000
      9      -6.5524      2.00000
     10      -5.0076      2.00000
     11      -4.8441      2.00000
     12      -4.3379      2.00000
     13      -4.1223      2.00000
     14      -3.6571      2.00000
     15      -2.9046      2.00000
     16      -2.0698      2.00000
     17       1.6211      2.00000
     18       1.6332      2.00000
     19       2.3033      2.00000
     20       2.6659      2.00000
     21      10.6267      0.00000
     22      11.8914      0.00000
     23      12.2242      0.00000
     24      12.3371      0.00000
     25      13.1816      0.00000
     26      13.2280      0.00000
     27      13.7166      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4171      2.00000
      2     -17.7627      2.00000
      3     -14.8996      2.00000
      4     -14.2229      2.00000
      5     -11.5576      2.00000
      6     -11.2397      2.00000
      7      -7.8298      2.00000
      8      -7.5411      2.00000
      9      -7.3968      2.00000
     10      -6.6567      2.00000
     11      -4.9284      2.00000
     12      -4.0281      2.00000
     13      -3.7990      2.00000
     14      -3.1097      2.00000
     15      -2.8931      2.00000
     16      -1.2945      2.00000
     17       0.7003      2.00000
     18       1.9324      2.00000
     19       2.1291      2.00000
     20       3.1063      2.00000
     21      10.1994      0.00000
     22      10.8785      0.00000
     23      11.3980      0.00000
     24      11.8085      0.00000
     25      12.3572      0.00000
     26      13.1560      0.00000
     27      14.3443      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9559      2.00000
      2     -17.3642      2.00000
      3     -16.6119      2.00000
      4     -14.7592      2.00000
      5     -11.6351      2.00000
      6      -9.6198      2.00000
      7      -8.9939      2.00000
      8      -6.6756      2.00000
      9      -6.6619      2.00000
     10      -5.6766      2.00000
     11      -5.5567      2.00000
     12      -3.7547      2.00000
     13      -3.7311      2.00000
     14      -2.9048      2.00000
     15      -2.8424      2.00000
     16      -1.7990      2.00000
     17       0.6018      2.00000
     18       1.2536      2.00000
     19       1.7550      2.00000
     20       2.7783      2.00000
     21      10.4294      0.00000
     22      11.4316      0.00000
     23      11.6110      0.00000
     24      12.1451      0.00000
     25      13.0359      0.00000
     26      13.1927      0.00000
     27      13.9520      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6732      2.00000
      2     -18.6353      2.00000
      3     -16.2058      2.00000
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      7      -7.6037      2.00000
      8      -7.4441      2.00000
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     10      -5.1403      2.00000
     11      -4.5611      2.00000
     12      -4.3755      2.00000
     13      -3.1168      2.00000
     14      -3.0756      2.00000
     15      -2.9791      2.00000
     16      -2.8309      2.00000
     17       0.8232      2.00000
     18       1.1912      2.00000
     19       1.2637      2.00000
     20       1.9062      2.00000
     21      11.1310      0.00000
     22      11.2298      0.00000
     23      11.8971      0.00000
     24      12.2385      0.00000
     25      13.1681      0.00000
     26      13.6515      0.00000
     27      14.2153      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9853      2.00000
      2     -17.3280      2.00000
      3     -16.5893      2.00000
      4     -14.7562      2.00000
      5     -11.5594      2.00000
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      8      -6.9427      2.00000
      9      -6.4335      2.00000
     10      -5.6981      2.00000
     11      -5.4707      2.00000
     12      -3.8874      2.00000
     13      -3.7397      2.00000
     14      -3.0781      2.00000
     15      -2.8101      2.00000
     16      -1.8510      2.00000
     17       0.9552      2.00000
     18       1.5635      2.00000
     19       1.7066      2.00000
     20       2.4962      2.00000
     21      10.2605      0.00000
     22      11.3851      0.00000
     23      12.0382      0.00000
     24      12.6540      0.00000
     25      12.8656      0.00000
     26      13.4661      0.00000
     27      13.8863      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.4042      2.00000
      2     -19.3413      2.00000
      3     -14.2034      2.00000
      4     -14.1903      2.00000
      5     -11.6115      2.00000
      6     -11.4492      2.00000
      7      -8.3056      2.00000
      8      -8.0780      2.00000
      9      -6.1302      2.00000
     10      -6.0030      2.00000
     11      -4.9888      2.00000
     12      -4.7763      2.00000
     13      -3.8199      2.00000
     14      -3.1424      2.00000
     15      -1.9995      2.00000
     16      -1.6617      2.00000
     17       1.2532      2.00000
     18       1.2969      2.00000
     19       1.8009      2.00000
     20       2.5655      2.00000
     21      10.2554      0.00000
     22      11.5965      0.00000
     23      11.8397      0.00000
     24      12.3543      0.00000
     25      12.4878      0.00000
     26      13.3571      0.00000
     27      14.0444      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9593      2.00000
      2     -18.9047      2.00000
      3     -15.7158      2.00000
      4     -15.6802      2.00000
      5     -10.6713      2.00000
      6     -10.4787      2.00000
      7      -7.3960      2.00000
      8      -7.2868      2.00000
      9      -6.6970      2.00000
     10      -6.6125      2.00000
     11      -4.5815      2.00000
     12      -4.3495      2.00000
     13      -3.5705      2.00000
     14      -2.9896      2.00000
     15      -2.0314      2.00000
     16      -1.9828      2.00000
     17       0.7988      2.00000
     18       1.0358      2.00000
     19       1.4383      2.00000
     20       2.0755      2.00000
     21      10.6658      0.00000
     22      11.2240      0.00000
     23      11.6629      0.00000
     24      12.5292      0.00000
     25      13.0897      0.00000
     26      13.5314      0.00000
     27      14.1226      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6676      2.00000
      2     -17.6670      2.00000
      3     -17.6251      2.00000
      4     -17.6245      2.00000
      5      -9.1369      2.00000
      6      -9.1362      2.00000
      7      -9.0811      2.00000
      8      -9.0804      2.00000
      9      -4.3231      2.00000
     10      -4.3226      2.00000
     11      -4.1738      2.00000
     12      -4.1735      2.00000
     13      -3.1870      2.00000
     14      -3.1859      2.00000
     15      -3.1646      2.00000
     16      -3.1635      2.00000
     17       0.7515      2.00000
     18       0.7527      2.00000
     19       1.0176      2.00000
     20       1.0184      2.00000
     21      11.7693      0.00000
     22      11.7706      0.00000
     23      12.1494      0.00000
     24      12.1508      0.00000
     25      13.3732      0.00000
     26      13.3744      0.00000
     27      13.5180      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9592      2.00000
      2     -18.9048      2.00000
      3     -15.7159      2.00000
      4     -15.6801      2.00000
      5     -10.6714      2.00000
      6     -10.4785      2.00000
      7      -7.3963      2.00000
      8      -7.2866      2.00000
      9      -6.6969      2.00000
     10      -6.6128      2.00000
     11      -4.5820      2.00000
     12      -4.3491      2.00000
     13      -3.5706      2.00000
     14      -2.9900      2.00000
     15      -2.0318      2.00000
     16      -1.9820      2.00000
     17       0.7985      2.00000
     18       1.0359      2.00000
     19       1.4393      2.00000
     20       2.0746      2.00000
     21      10.6665      0.00000
     22      11.2236      0.00000
     23      11.6626      0.00000
     24      12.5301      0.00000
     25      13.0908      0.00000
     26      13.5303      0.00000
     27      14.1146      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4598      2.00000
      2     -17.7083      2.00000
      3     -14.8746      2.00000
      4     -14.1601      2.00000
      5     -11.5830      2.00000
      6     -11.1656      2.00000
      7      -7.8417      2.00000
      8      -7.6463      2.00000
      9      -7.5359      2.00000
     10      -6.4726      2.00000
     11      -5.4874      2.00000
     12      -3.9719      2.00000
     13      -3.8300      2.00000
     14      -2.9957      2.00000
     15      -2.9074      2.00000
     16      -1.3452      2.00000
     17       1.0165      2.00000
     18       2.0366      2.00000
     19       2.5352      2.00000
     20       2.7583      2.00000
     21       9.7958      0.00000
     22      11.1754      0.00000
     23      12.0161      0.00000
     24      12.3402      0.00000
     25      12.6456      0.00000
     26      13.2561      0.00000
     27      13.6308      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9860      2.00000
      2     -17.3271      2.00000
      3     -16.5908      2.00000
      4     -14.7548      2.00000
      5     -11.5555      2.00000
      6      -9.6838      2.00000
      7      -9.0454      2.00000
      8      -6.9485      2.00000
      9      -6.4307      2.00000
     10      -5.7107      2.00000
     11      -5.4696      2.00000
     12      -3.8910      2.00000
     13      -3.7315      2.00000
     14      -3.0820      2.00000
     15      -2.8113      2.00000
     16      -1.8550      2.00000
     17       0.9634      2.00000
     18       1.5596      2.00000
     19       1.6893      2.00000
     20       2.5145      2.00000
     21      10.2553      0.00000
     22      11.3946      0.00000
     23      12.0453      0.00000
     24      12.6638      0.00000
     25      12.8804      0.00000
     26      13.4412      0.00000
     27      13.8851      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6740      2.00000
      2     -18.6362      2.00000
      3     -16.2048      2.00000
      4     -16.1627      2.00000
      5     -10.8302      2.00000
      6     -10.6880      2.00000
      7      -7.6109      2.00000
      8      -7.4535      2.00000
      9      -5.4236      2.00000
     10      -5.1271      2.00000
     11      -4.5685      2.00000
     12      -4.3773      2.00000
     13      -3.1180      2.00000
     14      -3.0769      2.00000
     15      -2.9846      2.00000
     16      -2.8394      2.00000
     17       0.8154      2.00000
     18       1.1955      2.00000
     19       1.2637      2.00000
     20       1.9182      2.00000
     21      11.1383      0.00000
     22      11.2263      0.00000
     23      11.8932      0.00000
     24      12.2324      0.00000
     25      13.1857      0.00000
     26      13.6474      0.00000
     27      14.2127      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0146      2.00000
      2     -17.2914      2.00000
      3     -16.5677      2.00000
      4     -14.7536      2.00000
      5     -11.4747      2.00000
      6      -9.7481      2.00000
      7      -9.1005      2.00000
      8      -7.0889      2.00000
      9      -6.2709      2.00000
     10      -5.7766      2.00000
     11      -5.4017      2.00000
     12      -3.9744      2.00000
     13      -3.7654      2.00000
     14      -3.2623      2.00000
     15      -2.8038      2.00000
     16      -1.9035      2.00000
     17       1.3577      2.00000
     18       1.6652      2.00000
     19       2.0080      2.00000
     20       2.1105      2.00000
     21       9.9887      0.00000
     22      11.7879      0.00000
     23      11.9493      0.00000
     24      12.9306      0.00000
     25      12.9704      0.00000
     26      13.5944      0.00000
     27      13.9009      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7741      2.00000
      2     -16.2178      2.00000
      3     -15.3937      2.00000
      4     -15.1925      2.00000
      5     -11.6892      2.00000
      6      -9.8353      2.00000
      7      -9.5084      2.00000
      8      -7.7670      2.00000
      9      -6.3961      2.00000
     10      -6.1279      2.00000
     11      -5.2476      2.00000
     12      -5.0508      2.00000
     13      -3.5914      2.00000
     14      -3.4416      2.00000
     15      -2.3467      2.00000
     16      -1.4587      2.00000
     17       0.7804      2.00000
     18       2.1771      2.00000
     19       2.4004      2.00000
     20       3.3462      2.00000
     21      10.2750      0.00000
     22      10.5025      0.00000
     23      10.8366      0.00000
     24      11.3349      0.00000
     25      11.9013      0.00000
     26      12.8035      0.00000
     27      15.4233      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3271      2.00000
      2     -16.9294      2.00000
      3     -15.8715      2.00000
      4     -15.1923      2.00000
      5     -11.0540      2.00000
      6     -10.6146      2.00000
      7      -9.4777      2.00000
      8      -7.3867      2.00000
      9      -6.1381      2.00000
     10      -4.8854      2.00000
     11      -4.7418      2.00000
     12      -4.2497      2.00000
     13      -3.9403      2.00000
     14      -3.8162      2.00000
     15      -2.9686      2.00000
     16      -1.8068      2.00000
     17       1.0501      2.00000
     18       1.6425      2.00000
     19       1.7823      2.00000
     20       3.0524      2.00000
     21      10.4268      0.00000
     22      11.1173      0.00000
     23      12.0679      0.00000
     24      12.4186      0.00000
     25      12.8601      0.00000
     26      12.9335      0.00000
     27      14.1880      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.0054      2.00000
      2     -19.0048      2.00000
      3     -15.1885      2.00000
      4     -15.1869      2.00000
      5     -11.7838      2.00000
      6     -11.7815      2.00000
      7      -6.6984      2.00000
      8      -6.6956      2.00000
      9      -5.9447      2.00000
     10      -5.9431      2.00000
     11      -4.7536      2.00000
     12      -4.7530      2.00000
     13      -3.0739      2.00000
     14      -3.0725      2.00000
     15      -2.8577      2.00000
     16      -2.8567      2.00000
     17       1.1322      2.00000
     18       1.1374      2.00000
     19       2.0717      2.00000
     20       2.0729      2.00000
     21      11.4228      0.00000
     22      11.4253      0.00000
     23      11.8386      0.00000
     24      11.8404      0.00000
     25      13.5452      0.00000
     26      13.5462      0.00000
     27      13.9730      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4171      2.00000
      2     -17.7627      2.00000
      3     -14.8996      2.00000
      4     -14.2229      2.00000
      5     -11.5576      2.00000
      6     -11.2398      2.00000
      7      -7.8302      2.00000
      8      -7.5413      2.00000
      9      -7.3964      2.00000
     10      -6.6566      2.00000
     11      -4.9281      2.00000
     12      -4.0278      2.00000
     13      -3.7991      2.00000
     14      -3.1099      2.00000
     15      -2.8929      2.00000
     16      -1.2943      2.00000
     17       0.7005      2.00000
     18       1.9320      2.00000
     19       2.1293      2.00000
     20       3.1061      2.00000
     21      10.1993      0.00000
     22      10.8779      0.00000
     23      11.3979      0.00000
     24      11.8099      0.00000
     25      12.3569      0.00000
     26      13.1558      0.00000
     27      14.3424      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9853      2.00000
      2     -17.3280      2.00000
      3     -16.5893      2.00000
      4     -14.7564      2.00000
      5     -11.5589      2.00000
      6      -9.6817      2.00000
      7      -9.0534      2.00000
      8      -6.9428      2.00000
      9      -6.4339      2.00000
     10      -5.6985      2.00000
     11      -5.4692      2.00000
     12      -3.8860      2.00000
     13      -3.7396      2.00000
     14      -3.0774      2.00000
     15      -2.8112      2.00000
     16      -1.8519      2.00000
     17       0.9548      2.00000
     18       1.5641      2.00000
     19       1.7059      2.00000
     20       2.4965      2.00000
     21      10.2601      0.00000
     22      11.3845      0.00000
     23      12.0387      0.00000
     24      12.6553      0.00000
     25      12.8662      0.00000
     26      13.4650      0.00000
     27      13.8868      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6732      2.00000
      2     -18.6353      2.00000
      3     -16.2060      2.00000
      4     -16.1638      2.00000
      5     -10.8344      2.00000
      6     -10.6925      2.00000
      7      -7.6032      2.00000
      8      -7.4448      2.00000
      9      -5.4316      2.00000
     10      -5.1404      2.00000
     11      -4.5613      2.00000
     12      -4.3751      2.00000
     13      -3.1163      2.00000
     14      -3.0749      2.00000
     15      -2.9794      2.00000
     16      -2.8317      2.00000
     17       0.8236      2.00000
     18       1.1927      2.00000
     19       1.2625      2.00000
     20       1.9055      2.00000
     21      11.1306      0.00000
     22      11.2295      0.00000
     23      11.8977      0.00000
     24      12.2391      0.00000
     25      13.1684      0.00000
     26      13.6517      0.00000
     27      14.2162      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9559      2.00000
      2     -17.3642      2.00000
      3     -16.6119      2.00000
      4     -14.7591      2.00000
      5     -11.6356      2.00000
      6      -9.6198      2.00000
      7      -8.9930      2.00000
      8      -6.6755      2.00000
      9      -6.6618      2.00000
     10      -5.6764      2.00000
     11      -5.5578      2.00000
     12      -3.7553      2.00000
     13      -3.7313      2.00000
     14      -2.9048      2.00000
     15      -2.8426      2.00000
     16      -1.7979      2.00000
     17       0.6029      2.00000
     18       1.2533      2.00000
     19       1.7549      2.00000
     20       2.7776      2.00000
     21      10.4307      0.00000
     22      11.4304      0.00000
     23      11.6108      0.00000
     24      12.1452      0.00000
     25      13.0346      0.00000
     26      13.1924      0.00000
     27      13.9536      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3972      2.00000
      2     -19.3487      2.00000
      3     -14.2087      2.00000
      4     -14.1842      2.00000
      5     -11.5418      2.00000
      6     -11.5194      2.00000
      7      -8.2944      2.00000
      8      -8.1094      2.00000
      9      -6.1547      2.00000
     10      -5.9427      2.00000
     11      -4.9327      2.00000
     12      -4.8687      2.00000
     13      -3.7740      2.00000
     14      -3.1377      2.00000
     15      -1.9500      2.00000
     16      -1.7281      2.00000
     17       1.0583      2.00000
     18       1.3653      2.00000
     19       2.0479      2.00000
     20       2.4027      2.00000
     21      10.3250      0.00000
     22      11.4073      0.00000
     23      12.1134      0.00000
     24      12.2493      0.00000
     25      12.7655      0.00000
     26      13.0699      0.00000
     27      14.3148      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9591      2.00000
      2     -18.9048      2.00000
      3     -15.7161      2.00000
      4     -15.6799      2.00000
      5     -10.6686      2.00000
      6     -10.4816      2.00000
      7      -7.4015      2.00000
      8      -7.2813      2.00000
      9      -6.6976      2.00000
     10      -6.6114      2.00000
     11      -4.5793      2.00000
     12      -4.3546      2.00000
     13      -3.5637      2.00000
     14      -2.9935      2.00000
     15      -2.0339      2.00000
     16      -1.9802      2.00000
     17       0.8044      2.00000
     18       1.0282      2.00000
     19       1.4315      2.00000
     20       2.0841      2.00000
     21      10.6674      0.00000
     22      11.2184      0.00000
     23      11.6694      0.00000
     24      12.5275      0.00000
     25      13.0976      0.00000
     26      13.5255      0.00000
     27      14.1097      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6736      2.00000
      2     -17.6727      2.00000
      3     -17.6192      2.00000
      4     -17.6186      2.00000
      5      -9.2511      2.00000
      6      -9.2442      2.00000
      7      -8.9657      2.00000
      8      -8.9596      2.00000
      9      -4.3276      2.00000
     10      -4.3222      2.00000
     11      -4.1779      2.00000
     12      -4.1745      2.00000
     13      -3.2159      2.00000
     14      -3.2028      2.00000
     15      -3.1510      2.00000
     16      -3.1374      2.00000
     17       0.4884      2.00000
     18       0.4950      2.00000
     19       1.3060      2.00000
     20       1.3116      2.00000
     21      11.6669      0.00000
     22      11.6774      0.00000
     23      12.1458      0.00000
     24      12.1492      0.00000
     25      13.1860      0.00000
     26      13.2112      0.00000
     27      13.6532      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.602  12.756  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.756  16.944  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.948  -0.001   0.001   7.751   0.003  -0.002
  0.006   0.007  -0.001  -3.945  -0.000   0.003   7.745   0.001
 -0.002  -0.003   0.001  -0.000  -3.948  -0.002   0.001   7.753
  0.008   0.010   7.751   0.003  -0.002 -17.323  -0.007   0.003
 -0.017  -0.022   0.003   7.745   0.001  -0.007 -17.309  -0.004
  0.006   0.008  -0.002   0.001   7.753   0.003  -0.004 -17.326
 total augmentation occupancy for first ion, spin component:           1
  7.306  -3.229  -0.095   0.085  -0.007  -0.026   0.032  -0.007
 -3.229   1.522   0.098  -0.136   0.036   0.017  -0.024   0.006
 -0.095   0.098   1.526  -0.076   0.011   0.139   0.004  -0.003
  0.085  -0.136  -0.076   1.627  -0.055   0.004   0.130   0.002
 -0.007   0.036   0.011  -0.055   1.491  -0.003   0.002   0.139
 -0.026   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0035
    FORHF :  cpu time  149.3663: real time  150.1260
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.1163: real time    0.1167
    FORCOR:  cpu time    0.0987: real time    0.0990
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96523

 E6    (eV) :    -1.0391
 E8    (eV) :    -0.9262
 % E8        : 47.13
    FORVDW:  cpu time    0.1447: real time    0.1454

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.06518    91.06518    91.06518
  Ewald     175.46808     0.45465 -1267.42596    -0.05114     0.06909    -1.07455
  Hartree   584.02788   483.82407  -348.85851    -0.00983     0.03363    -0.66514
  E(xc)    -131.26607  -131.46515  -132.22918    -0.00041     0.00018    -0.00014
  Local   -1284.32370 -1018.50944  1041.48307     0.05044    -0.09647     1.68968
  n-local   -71.43255   -74.54193   -82.98224    -0.00007     0.00026    -0.00944
  augment     2.50506     2.90690     4.27825     0.00025    -0.00017     0.00125
  Kinetic   672.96820   685.47742   733.93188     0.01001    -0.00665     0.05204
  Fock      -37.04959   -37.22347   -37.46764     0.00015    -0.00008     0.00018
  vdW        -1.97386    -2.00598    -1.88923    -0.00001    -0.00000    -0.00033
  -------------------------------------------------------------------------------------
  Total      -0.01136    -0.01774    -0.09439    -0.00060    -0.00023    -0.00643
  in kB      -0.23275    -0.36341    -1.93319    -0.01219    -0.00464    -0.13172
  external pressure =       -0.84 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.22
      direct lattice vectors                 reciprocal lattice vectors
     3.985457454  0.000077927 -0.002758461     0.250986654  0.000002720  0.107534654
    -0.000091544  4.288314232  0.000105212     0.000071036  0.233189188  0.109221000
    -1.961527500 -2.143771194  4.578273454     0.000151221 -0.000005357  0.218485232

  length of vectors
     3.985458409  4.288314234  5.422539339     0.273053113  0.257500348  0.218485285


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.660E+01 -.351E+02 0.116E+03   0.838E+01 0.376E+02 -.121E+03   -.172E+01 -.245E+01 0.490E+01
   -.682E+01 0.350E+02 -.116E+03   0.861E+01 -.376E+02 0.121E+03   -.172E+01 0.244E+01 -.489E+01
   -.677E+01 -.351E+02 -.116E+03   0.856E+01 0.376E+02 0.121E+03   -.173E+01 -.244E+01 -.489E+01
   -.660E+01 0.350E+02 0.116E+03   0.838E+01 -.376E+02 -.121E+03   -.172E+01 0.245E+01 0.489E+01
   -.966E+01 -.237E+02 0.606E+02   0.113E+02 0.261E+02 -.662E+02   -.153E+01 -.228E+01 0.541E+01
   -.983E+01 0.238E+02 -.607E+02   0.114E+02 -.261E+02 0.663E+02   -.154E+01 0.228E+01 -.540E+01
   -.983E+01 -.237E+02 -.607E+02   0.115E+02 0.261E+02 0.663E+02   -.154E+01 -.228E+01 -.540E+01
   -.969E+01 0.238E+02 0.607E+02   0.113E+02 -.261E+02 -.663E+02   -.153E+01 0.229E+01 0.541E+01
   0.123E+02 -.393E+02 0.126E+03   -.199E+02 0.502E+02 -.144E+03   0.708E+01 -.101E+02 0.162E+02
   0.121E+02 0.392E+02 -.126E+03   -.198E+02 -.502E+02 0.143E+03   0.706E+01 0.101E+02 -.162E+02
   0.121E+02 -.392E+02 -.126E+03   -.198E+02 0.502E+02 0.144E+03   0.707E+01 -.101E+02 -.162E+02
   0.123E+02 0.392E+02 0.126E+03   -.199E+02 -.502E+02 -.143E+03   0.708E+01 0.101E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.170E+02 -.831E-02 0.353E-02   0.711E-14 0.000E+00 0.000E+00   0.153E+02 0.855E-02 -.294E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34116      1.71643      4.10037        -0.015150     -0.029260      0.000059
      0.31080      0.32618      0.72140        -0.012948      0.026217      0.004931
      2.30359      1.71595      0.72030        -0.013643     -0.027768      0.003732
     -1.65147      0.32657      4.10245        -0.016116      0.027896     -0.002113
      0.62330      2.12522      3.13086         0.009547      0.006358      0.011649
      0.59499     -0.08376      1.68993         0.011057     -0.002090     -0.007724
      2.58822      2.12472      1.68921         0.010636      0.005395     -0.009993
      2.61687     -0.08342      3.13107         0.006527     -0.002963      0.004822
     -1.12122      1.66812      4.19084         0.004960      0.005672      0.001391
      2.83383      0.37464      0.63003         0.005185     -0.007763     -0.001905
      0.84104      1.66777      0.63252         0.005528      0.005912     -0.005379
      0.87160      0.37502      4.18979         0.004417     -0.007606      0.000528
 -----------------------------------------------------------------------------------
    total drift:                                0.002398      0.000264     -0.000364


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09345369 eV

  energy  without entropy=      -97.09345369  energy(sigma->0) =      -97.09345369
  enthalpy is  TOTEN    =       -97.09340486 eV   P V=        0.00004882

 d Force = 0.3231760E-04[ 0.289E-04, 0.357E-04]  d Energy = 0.8087336E-05 0.242E-04
 d Force =-0.2558665E+00[-0.256E+00,-0.256E+00]  d Ewald  =-0.6512866E+00 0.395E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1026


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.8902: real time    0.8965
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0149: real time    0.0149
    CHARGE:  cpu time    0.0693: real time    0.0694
 writing wavefunctions
     LOOP+:  cpu time 1035.8284: real time 1040.2592


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.0958
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   97.9625: real time   98.2368
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.1365: real time   98.4130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1041874E-02  (-0.5549664E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435697 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.09428308
  Ewald energy   TEWEN  =     -1092.12896071
  -Hartree energ DENC   =      -718.80766474
  -exchange      EXHF   =        92.48797757
  -V(xc)+E(xc)   XCENC  =       120.81028643
  PAW double counting   =      3693.52644839    -3703.22917971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.92823226
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12718233 eV

  energy without entropy =      -95.12718233  energy(sigma->0) =      -95.12718233
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.0917: real time   98.5669
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.2629: real time   98.7386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3702803E-03  (-0.1839940E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435635 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.09428308
  Ewald energy   TEWEN  =     -1092.12896071
  -Hartree energ DENC   =      -718.48635108
  -exchange      EXHF   =        92.48103198
  -V(xc)+E(xc)   XCENC  =       120.80091218
  PAW double counting   =      3694.00500261    -3703.70597268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.23535762
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12755261 eV

  energy without entropy =      -95.12755261  energy(sigma->0) =      -95.12755261
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.4242: real time   98.8417
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0696: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.5952: real time   99.0132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1111569E-03  (-0.5987165E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437463 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.09428308
  Ewald energy   TEWEN  =     -1092.12896071
  -Hartree energ DENC   =      -718.37491440
  -exchange      EXHF   =        92.47939184
  -V(xc)+E(xc)   XCENC  =       120.79849187
  PAW double counting   =      3694.04083500    -3703.74155130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.34309878
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12766376 eV

  energy without entropy =      -95.12766376  energy(sigma->0) =      -95.12766376
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.0079: real time   98.4544
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.1790: real time   98.6259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3658102E-04  (-0.1669552E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4438561 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.09428308
  Ewald energy   TEWEN  =     -1092.12896071
  -Hartree energ DENC   =      -718.42845548
  -exchange      EXHF   =        92.48122082
  -V(xc)+E(xc)   XCENC  =       120.80079077
  PAW double counting   =      3693.88860094    -3703.58997383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.29306557
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12770034 eV

  energy without entropy =      -95.12770034  energy(sigma->0) =      -95.12770034
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.2840: real time   98.7324
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.4549: real time   98.9039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8441354E-05  (-0.5301227E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4438526 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.09428308
  Ewald energy   TEWEN  =     -1092.12896071
  -Hartree energ DENC   =      -718.48436966
  -exchange      EXHF   =        92.48248424
  -V(xc)+E(xc)   XCENC  =       120.80250750
  PAW double counting   =      3693.85853477    -3703.56032554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.23972210
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12770879 eV

  energy without entropy =      -95.12770879  energy(sigma->0) =      -95.12770879
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.0963
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.1627: real time   98.4521
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.3338: real time   98.6236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3272075E-05  (-0.3726626E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4438160 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.09428308
  Ewald energy   TEWEN  =     -1092.12896071
  -Hartree energ DENC   =      -718.49231851
  -exchange      EXHF   =        92.48231013
  -V(xc)+E(xc)   XCENC  =       120.80239620
  PAW double counting   =      3693.95596963    -3703.65772566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.23152585
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12771206 eV

  energy without entropy =      -95.12771206  energy(sigma->0) =      -95.12771206
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.1777: real time   98.6463
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.3489: real time   98.8181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2431286E-05  (-0.1646558E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4438139 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.09428308
  Ewald energy   TEWEN  =     -1092.12896071
  -Hartree energ DENC   =      -718.47719393
  -exchange      EXHF   =        92.48170040
  -V(xc)+E(xc)   XCENC  =       120.80166955
  PAW double counting   =      3694.02816841    -3703.72975707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.24548385
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12771449 eV

  energy without entropy =      -95.12771449  energy(sigma->0) =      -95.12771449
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.0994
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   97.9561: real time   98.3663
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0699: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time   98.1274: real time   98.5380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1082166E-05  (-0.7060604E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4438344 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.09428308
  Ewald energy   TEWEN  =     -1092.12896071
  -Hartree energ DENC   =      -718.47102733
  -exchange      EXHF   =        92.48151694
  -V(xc)+E(xc)   XCENC  =       120.80144886
  PAW double counting   =      3694.01192316    -3703.71348754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.25127165
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12771557 eV

  energy without entropy =      -95.12771557  energy(sigma->0) =      -95.12771557
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.0970
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   97.9140: real time   98.3793
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   97.9399: real time   98.3758
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time  196.0250: real time  196.9267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4819569E-06  (-0.2802690E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4438499 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.09428308
  Ewald energy   TEWEN  =     -1092.12896071
  -Hartree energ DENC   =      -718.47424992
  -exchange      EXHF   =        92.48172440
  -V(xc)+E(xc)   XCENC  =       120.80160156
  PAW double counting   =      3693.97143009    -3703.67306350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.24824859
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12771605 eV

  energy without entropy =      -95.12771605  energy(sigma->0) =      -95.12771605
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8456


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8933       2 -48.8939       3 -48.8935       4 -48.8935       5 -30.2394
       6 -30.2398       7 -30.2396       8 -30.2406       9 -60.7376      10 -60.7371
      11 -60.7376      12 -60.7369
 
 
 
 E-fermi :   3.4460     XC(G=0):  -8.4573     alpha+bet :-10.9832


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8326      2.00000
      2     -16.0653      2.00000
      3     -15.3559      2.00000
      4     -15.1533      2.00000
      5     -11.6887      2.00000
      6      -9.9466      2.00000
      7      -9.2105      2.00000
      8      -7.5349      2.00000
      9      -7.1737      2.00000
     10      -6.2009      2.00000
     11      -5.5267      2.00000
     12      -4.8362      2.00000
     13      -4.2613      2.00000
     14      -3.5056      2.00000
     15      -2.1590      2.00000
     16      -1.3522      2.00000
     17       1.3353      2.00000
     18       2.1742      2.00000
     19       3.0130      2.00000
     20       3.1213      2.00000
     21      10.4111      0.00000
     22      11.0740      0.00000
     23      11.2628      0.00000
     24      12.3997      0.00000
     25      12.9270      0.00000
     26      12.9435      0.00000
     27      14.2841      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3674      2.00000
      2     -16.8969      2.00000
      3     -15.7737      2.00000
      4     -15.1768      2.00000
      5     -11.1361      2.00000
      6     -10.5485      2.00000
      7      -9.5057      2.00000
      8      -7.0693      2.00000
      9      -6.5592      2.00000
     10      -5.0177      2.00000
     11      -4.8359      2.00000
     12      -4.3436      2.00000
     13      -4.1159      2.00000
     14      -3.6566      2.00000
     15      -2.9037      2.00000
     16      -2.0713      2.00000
     17       1.6291      2.00000
     18       1.6308      2.00000
     19       2.2911      2.00000
     20       2.6848      2.00000
     21      10.6309      0.00000
     22      11.9129      0.00000
     23      12.2487      0.00000
     24      12.3380      0.00000
     25      13.1899      0.00000
     26      13.2395      0.00000
     27      13.7403      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.0051      2.00000
      2     -19.0045      2.00000
      3     -15.1859      2.00000
      4     -15.1845      2.00000
      5     -11.7780      2.00000
      6     -11.7757      2.00000
      7      -6.7093      2.00000
      8      -6.7072      2.00000
      9      -5.9266      2.00000
     10      -5.9255      2.00000
     11      -4.7591      2.00000
     12      -4.7586      2.00000
     13      -3.0830      2.00000
     14      -3.0816      2.00000
     15      -2.8555      2.00000
     16      -2.8550      2.00000
     17       1.1203      2.00000
     18       1.1246      2.00000
     19       2.0927      2.00000
     20       2.0939      2.00000
     21      11.4488      0.00000
     22      11.4497      0.00000
     23      11.8447      0.00000
     24      11.8460      0.00000
     25      13.5606      0.00000
     26      13.5607      0.00000
     27      13.9885      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4582      2.00000
      2     -17.7070      2.00000
      3     -14.8733      2.00000
      4     -14.1597      2.00000
      5     -11.5825      2.00000
      6     -11.1631      2.00000
      7      -7.8390      2.00000
      8      -7.6447      2.00000
      9      -7.5354      2.00000
     10      -6.4716      2.00000
     11      -5.4845      2.00000
     12      -3.9707      2.00000
     13      -3.8292      2.00000
     14      -2.9934      2.00000
     15      -2.9051      2.00000
     16      -1.3442      2.00000
     17       1.0188      2.00000
     18       2.0382      2.00000
     19       2.5391      2.00000
     20       2.7629      2.00000
     21       9.7986      0.00000
     22      11.1779      0.00000
     23      12.0177      0.00000
     24      12.3461      0.00000
     25      12.6498      0.00000
     26      13.2652      0.00000
     27      13.6355      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9844      2.00000
      2     -17.3259      2.00000
      3     -16.5894      2.00000
      4     -14.7543      2.00000
      5     -11.5530      2.00000
      6      -9.6831      2.00000
      7      -9.0445      2.00000
      8      -6.9465      2.00000
      9      -6.4290      2.00000
     10      -5.7088      2.00000
     11      -5.4682      2.00000
     12      -3.8884      2.00000
     13      -3.7285      2.00000
     14      -3.0807      2.00000
     15      -2.8104      2.00000
     16      -1.8547      2.00000
     17       0.9646      2.00000
     18       1.5619      2.00000
     19       1.6915      2.00000
     20       2.5200      2.00000
     21      10.2595      0.00000
     22      11.3975      0.00000
     23      12.0497      0.00000
     24      12.6686      0.00000
     25      12.8862      0.00000
     26      13.4463      0.00000
     27      13.8924      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6726      2.00000
      2     -18.6346      2.00000
      3     -16.2038      2.00000
      4     -16.1618      2.00000
      5     -10.8280      2.00000
      6     -10.6870      2.00000
      7      -7.6102      2.00000
      8      -7.4507      2.00000
      9      -5.4216      2.00000
     10      -5.1247      2.00000
     11      -4.5669      2.00000
     12      -4.3761      2.00000
     13      -3.1168      2.00000
     14      -3.0774      2.00000
     15      -2.9839      2.00000
     16      -2.8363      2.00000
     17       0.8164      2.00000
     18       1.1980      2.00000
     19       1.2660      2.00000
     20       1.9236      2.00000
     21      11.1435      0.00000
     22      11.2321      0.00000
     23      11.8957      0.00000
     24      12.2358      0.00000
     25      13.1903      0.00000
     26      13.6534      0.00000
     27      14.2185      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0131      2.00000
      2     -17.2901      2.00000
      3     -16.5662      2.00000
      4     -14.7529      2.00000
      5     -11.4730      2.00000
      6      -9.7475      2.00000
      7      -9.0983      2.00000
      8      -7.0868      2.00000
      9      -6.2684      2.00000
     10      -5.7740      2.00000
     11      -5.4022      2.00000
     12      -3.9748      2.00000
     13      -3.7629      2.00000
     14      -3.2593      2.00000
     15      -2.8032      2.00000
     16      -1.9019      2.00000
     17       1.3620      2.00000
     18       1.6658      2.00000
     19       2.0108      2.00000
     20       2.1149      2.00000
     21       9.9923      0.00000
     22      11.7928      0.00000
     23      11.9539      0.00000
     24      12.9315      0.00000
     25      12.9741      0.00000
     26      13.6021      0.00000
     27      13.9065      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3957      2.00000
      2     -19.3473      2.00000
      3     -14.2075      2.00000
      4     -14.1837      2.00000
      5     -11.5412      2.00000
      6     -11.5169      2.00000
      7      -8.2923      2.00000
      8      -8.1089      2.00000
      9      -6.1525      2.00000
     10      -5.9398      2.00000
     11      -4.9319      2.00000
     12      -4.8677      2.00000
     13      -3.7727      2.00000
     14      -3.1335      2.00000
     15      -1.9510      2.00000
     16      -1.7259      2.00000
     17       1.0588      2.00000
     18       1.3680      2.00000
     19       2.0529      2.00000
     20       2.4068      2.00000
     21      10.3298      0.00000
     22      11.4119      0.00000
     23      12.1190      0.00000
     24      12.2526      0.00000
     25      12.7663      0.00000
     26      13.0758      0.00000
     27      14.3210      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9577      2.00000
      2     -18.9034      2.00000
      3     -15.7151      2.00000
      4     -15.6787      2.00000
      5     -10.6670      2.00000
      6     -10.4801      2.00000
      7      -7.3994      2.00000
      8      -7.2792      2.00000
      9      -6.6974      2.00000
     10      -6.6105      2.00000
     11      -4.5776      2.00000
     12      -4.3536      2.00000
     13      -3.5616      2.00000
     14      -2.9893      2.00000
     15      -2.0337      2.00000
     16      -1.9789      2.00000
     17       0.8048      2.00000
     18       1.0313      2.00000
     19       1.4335      2.00000
     20       2.0893      2.00000
     21      10.6721      0.00000
     22      11.2229      0.00000
     23      11.6740      0.00000
     24      12.5313      0.00000
     25      13.1003      0.00000
     26      13.5329      0.00000
     27      14.1145      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6724      2.00000
      2     -17.6714      2.00000
      3     -17.6177      2.00000
      4     -17.6173      2.00000
      5      -9.2502      2.00000
      6      -9.2422      2.00000
      7      -8.9644      2.00000
      8      -8.9571      2.00000
      9      -4.3271      2.00000
     10      -4.3221      2.00000
     11      -4.1754      2.00000
     12      -4.1722      2.00000
     13      -3.2143      2.00000
     14      -3.2016      2.00000
     15      -3.1491      2.00000
     16      -3.1363      2.00000
     17       0.4884      2.00000
     18       0.4958      2.00000
     19       1.3111      2.00000
     20       1.3167      2.00000
     21      11.6728      0.00000
     22      11.6823      0.00000
     23      12.1499      0.00000
     24      12.1549      0.00000
     25      13.1912      0.00000
     26      13.2166      0.00000
     27      13.6461      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.8029      2.00000
      2     -16.1408      2.00000
      3     -15.3749      2.00000
      4     -15.1724      2.00000
      5     -11.6886      2.00000
      6      -9.8899      2.00000
      7      -9.3704      2.00000
      8      -7.7036      2.00000
      9      -6.7319      2.00000
     10      -6.1650      2.00000
     11      -5.3040      2.00000
     12      -5.0763      2.00000
     13      -3.8708      2.00000
     14      -3.4745      2.00000
     15      -2.2289      2.00000
     16      -1.4033      2.00000
     17       1.0349      2.00000
     18       2.1261      2.00000
     19       2.6053      2.00000
     20       3.4010      2.00000
     21      10.4333      0.00000
     22      10.7677      0.00000
     23      11.1472      0.00000
     24      11.3936      0.00000
     25      12.4594      0.00000
     26      12.8868      0.00000
     27      15.0654      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3259      2.00000
      2     -16.9291      2.00000
      3     -15.8694      2.00000
      4     -15.1915      2.00000
      5     -11.0482      2.00000
      6     -10.6107      2.00000
      7      -9.4777      2.00000
      8      -7.3831      2.00000
      9      -6.1393      2.00000
     10      -4.8891      2.00000
     11      -4.7424      2.00000
     12      -4.2574      2.00000
     13      -3.9289      2.00000
     14      -3.8143      2.00000
     15      -2.9689      2.00000
     16      -1.8078      2.00000
     17       1.0571      2.00000
     18       1.6301      2.00000
     19       1.7803      2.00000
     20       3.0726      2.00000
     21      10.4403      0.00000
     22      11.1249      0.00000
     23      12.0770      0.00000
     24      12.4312      0.00000
     25      12.8730      0.00000
     26      12.9365      0.00000
     27      14.2104      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0308      2.00000
      2     -18.9769      2.00000
      3     -15.2192      2.00000
      4     -15.1545      2.00000
      5     -11.8178      2.00000
      6     -11.7375      2.00000
      7      -6.7097      2.00000
      8      -6.6682      2.00000
      9      -6.1987      2.00000
     10      -5.5997      2.00000
     11      -5.0064      2.00000
     12      -4.5932      2.00000
     13      -3.0839      2.00000
     14      -3.0776      2.00000
     15      -2.9071      2.00000
     16      -2.8049      2.00000
     17       0.8359      2.00000
     18       1.5700      2.00000
     19       1.5923      2.00000
     20       2.4881      2.00000
     21      10.8679      0.00000
     22      11.7804      0.00000
     23      11.7850      0.00000
     24      11.9897      0.00000
     25      13.4667      0.00000
     26      13.6026      0.00000
     27      13.8256      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3669      2.00000
      2     -16.8958      2.00000
      3     -15.7748      2.00000
      4     -15.1774      2.00000
      5     -11.1396      2.00000
      6     -10.5511      2.00000
      7      -9.5053      2.00000
      8      -7.0759      2.00000
      9      -6.5491      2.00000
     10      -5.0057      2.00000
     11      -4.8427      2.00000
     12      -4.3365      2.00000
     13      -4.1208      2.00000
     14      -3.6575      2.00000
     15      -2.9016      2.00000
     16      -2.0693      2.00000
     17       1.6247      2.00000
     18       1.6339      2.00000
     19       2.3070      2.00000
     20       2.6702      2.00000
     21      10.6307      0.00000
     22      11.8961      0.00000
     23      12.2284      0.00000
     24      12.3402      0.00000
     25      13.1877      0.00000
     26      13.2296      0.00000
     27      13.7195      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4154      2.00000
      2     -17.7616      2.00000
      3     -14.8984      2.00000
      4     -14.2227      2.00000
      5     -11.5571      2.00000
      6     -11.2374      2.00000
      7      -7.8274      2.00000
      8      -7.5407      2.00000
      9      -7.3941      2.00000
     10      -6.6560      2.00000
     11      -4.9245      2.00000
     12      -4.0270      2.00000
     13      -3.7974      2.00000
     14      -3.1075      2.00000
     15      -2.8913      2.00000
     16      -1.2930      2.00000
     17       0.7022      2.00000
     18       1.9342      2.00000
     19       2.1307      2.00000
     20       3.1128      2.00000
     21      10.2048      0.00000
     22      10.8820      0.00000
     23      11.3995      0.00000
     24      11.8120      0.00000
     25      12.3606      0.00000
     26      13.1621      0.00000
     27      14.3494      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9542      2.00000
      2     -17.3632      2.00000
      3     -16.6106      2.00000
      4     -14.7587      2.00000
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     10      -5.6746      2.00000
     11      -5.5565      2.00000
     12      -3.7524      2.00000
     13      -3.7281      2.00000
     14      -2.9048      2.00000
     15      -2.8396      2.00000
     16      -1.7977      2.00000
     17       0.6035      2.00000
     18       1.2553      2.00000
     19       1.7561      2.00000
     20       2.7845      2.00000
     21      10.4373      0.00000
     22      11.4342      0.00000
     23      11.6142      0.00000
     24      12.1487      0.00000
     25      13.0403      0.00000
     26      13.1962      0.00000
     27      13.9566      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6717      2.00000
      2     -18.6337      2.00000
      3     -16.2049      2.00000
      4     -16.1629      2.00000
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     10      -5.1378      2.00000
     11      -4.5598      2.00000
     12      -4.3739      2.00000
     13      -3.1157      2.00000
     14      -3.0754      2.00000
     15      -2.9782      2.00000
     16      -2.8287      2.00000
     17       0.8249      2.00000
     18       1.1937      2.00000
     19       1.2664      2.00000
     20       1.9106      2.00000
     21      11.1361      0.00000
     22      11.2352      0.00000
     23      11.9000      0.00000
     24      12.2422      0.00000
     25      13.1740      0.00000
     26      13.6575      0.00000
     27      14.2203      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9837      2.00000
      2     -17.3268      2.00000
      3     -16.5880      2.00000
      4     -14.7557      2.00000
      5     -11.5574      2.00000
      6      -9.6809      2.00000
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      8      -6.9406      2.00000
      9      -6.4316      2.00000
     10      -5.6961      2.00000
     11      -5.4698      2.00000
     12      -3.8854      2.00000
     13      -3.7371      2.00000
     14      -3.0760      2.00000
     15      -2.8096      2.00000
     16      -1.8499      2.00000
     17       0.9578      2.00000
     18       1.5646      2.00000
     19       1.7093      2.00000
     20       2.5010      2.00000
     21      10.2651      0.00000
     22      11.3884      0.00000
     23      12.0426      0.00000
     24      12.6590      0.00000
     25      12.8706      0.00000
     26      13.4701      0.00000
     27      13.8911      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.4029      2.00000
      2     -19.3398      2.00000
      3     -14.2026      2.00000
      4     -14.1895      2.00000
      5     -11.6101      2.00000
      6     -11.4476      2.00000
      7      -8.3047      2.00000
      8      -8.0765      2.00000
      9      -6.1275      2.00000
     10      -6.0005      2.00000
     11      -4.9876      2.00000
     12      -4.7753      2.00000
     13      -3.8176      2.00000
     14      -3.1394      2.00000
     15      -1.9994      2.00000
     16      -1.6603      2.00000
     17       1.2552      2.00000
     18       1.2991      2.00000
     19       1.8036      2.00000
     20       2.5709      2.00000
     21      10.2605      0.00000
     22      11.6026      0.00000
     23      11.8412      0.00000
     24      12.3585      0.00000
     25      12.4911      0.00000
     26      13.3599      0.00000
     27      14.0505      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9579      2.00000
      2     -18.9032      2.00000
      3     -15.7148      2.00000
      4     -15.6790      2.00000
      5     -10.6700      2.00000
      6     -10.4771      2.00000
      7      -7.3942      2.00000
      8      -7.2846      2.00000
      9      -6.6965      2.00000
     10      -6.6116      2.00000
     11      -4.5803      2.00000
     12      -4.3477      2.00000
     13      -3.5677      2.00000
     14      -2.9864      2.00000
     15      -2.0308      2.00000
     16      -1.9817      2.00000
     17       0.8007      2.00000
     18       1.0380      2.00000
     19       1.4406      2.00000
     20       2.0797      2.00000
     21      10.6709      0.00000
     22      11.2283      0.00000
     23      11.6671      0.00000
     24      12.5339      0.00000
     25      13.0939      0.00000
     26      13.5365      0.00000
     27      14.1261      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6664      2.00000
      2     -17.6658      2.00000
      3     -17.6237      2.00000
      4     -17.6232      2.00000
      5      -9.1353      2.00000
      6      -9.1346      2.00000
      7      -9.0794      2.00000
      8      -9.0787      2.00000
      9      -4.3221      2.00000
     10      -4.3216      2.00000
     11      -4.1723      2.00000
     12      -4.1720      2.00000
     13      -3.1851      2.00000
     14      -3.1841      2.00000
     15      -3.1632      2.00000
     16      -3.1622      2.00000
     17       0.7538      2.00000
     18       0.7549      2.00000
     19       1.0207      2.00000
     20       1.0215      2.00000
     21      11.7742      0.00000
     22      11.7754      0.00000
     23      12.1546      0.00000
     24      12.1559      0.00000
     25      13.3774      0.00000
     26      13.3785      0.00000
     27      13.5232      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9579      2.00000
      2     -18.9033      2.00000
      3     -15.7148      2.00000
      4     -15.6790      2.00000
      5     -10.6701      2.00000
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      7      -7.3944      2.00000
      8      -7.2844      2.00000
      9      -6.6963      2.00000
     10      -6.6119      2.00000
     11      -4.5807      2.00000
     12      -4.3474      2.00000
     13      -3.5678      2.00000
     14      -2.9868      2.00000
     15      -2.0312      2.00000
     16      -1.9809      2.00000
     17       0.8004      2.00000
     18       1.0381      2.00000
     19       1.4415      2.00000
     20       2.0789      2.00000
     21      10.6717      0.00000
     22      11.2279      0.00000
     23      11.6668      0.00000
     24      12.5348      0.00000
     25      13.0948      0.00000
     26      13.5355      0.00000
     27      14.1192      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4582      2.00000
      2     -17.7070      2.00000
      3     -14.8733      2.00000
      4     -14.1597      2.00000
      5     -11.5825      2.00000
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      7      -7.8397      2.00000
      8      -7.6446      2.00000
      9      -7.5350      2.00000
     10      -6.4716      2.00000
     11      -5.4841      2.00000
     12      -3.9706      2.00000
     13      -3.8291      2.00000
     14      -2.9937      2.00000
     15      -2.9048      2.00000
     16      -1.3441      2.00000
     17       1.0190      2.00000
     18       2.0380      2.00000
     19       2.5390      2.00000
     20       2.7628      2.00000
     21       9.7986      0.00000
     22      11.1780      0.00000
     23      12.0184      0.00000
     24      12.3458      0.00000
     25      12.6501      0.00000
     26      13.2628      0.00000
     27      13.6354      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9844      2.00000
      2     -17.3259      2.00000
      3     -16.5894      2.00000
      4     -14.7542      2.00000
      5     -11.5535      2.00000
      6      -9.6831      2.00000
      7      -9.0438      2.00000
      8      -6.9464      2.00000
      9      -6.4289      2.00000
     10      -5.7087      2.00000
     11      -5.4687      2.00000
     12      -3.8891      2.00000
     13      -3.7288      2.00000
     14      -3.0799      2.00000
     15      -2.8108      2.00000
     16      -1.8539      2.00000
     17       0.9659      2.00000
     18       1.5608      2.00000
     19       1.6920      2.00000
     20       2.5192      2.00000
     21      10.2598      0.00000
     22      11.3978      0.00000
     23      12.0496      0.00000
     24      12.6687      0.00000
     25      12.8853      0.00000
     26      13.4455      0.00000
     27      13.8903      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6726      2.00000
      2     -18.6346      2.00000
      3     -16.2039      2.00000
      4     -16.1617      2.00000
      5     -10.8288      2.00000
      6     -10.6862      2.00000
      7      -7.6095      2.00000
      8      -7.4516      2.00000
      9      -5.4217      2.00000
     10      -5.1247      2.00000
     11      -4.5671      2.00000
     12      -4.3758      2.00000
     13      -3.1166      2.00000
     14      -3.0767      2.00000
     15      -2.9839      2.00000
     16      -2.8372      2.00000
     17       0.8170      2.00000
     18       1.1980      2.00000
     19       1.2665      2.00000
     20       1.9226      2.00000
     21      11.1431      0.00000
     22      11.2319      0.00000
     23      11.8961      0.00000
     24      12.2361      0.00000
     25      13.1914      0.00000
     26      13.6535      0.00000
     27      14.2177      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0131      2.00000
      2     -17.2901      2.00000
      3     -16.5662      2.00000
      4     -14.7530      2.00000
      5     -11.4726      2.00000
      6      -9.7475      2.00000
      7      -9.0990      2.00000
      8      -7.0869      2.00000
      9      -6.2689      2.00000
     10      -5.7742      2.00000
     11      -5.4010      2.00000
     12      -3.9732      2.00000
     13      -3.7628      2.00000
     14      -3.2601      2.00000
     15      -2.8037      2.00000
     16      -1.9024      2.00000
     17       1.3613      2.00000
     18       1.6665      2.00000
     19       2.0113      2.00000
     20       2.1143      2.00000
     21       9.9919      0.00000
     22      11.7920      0.00000
     23      11.9536      0.00000
     24      12.9327      0.00000
     25      12.9761      0.00000
     26      13.6021      0.00000
     27      13.9074      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7723      2.00000
      2     -16.2167      2.00000
      3     -15.3935      2.00000
      4     -15.1912      2.00000
      5     -11.6888      2.00000
      6      -9.8327      2.00000
      7      -9.5063      2.00000
      8      -7.7659      2.00000
      9      -6.3923      2.00000
     10      -6.1277      2.00000
     11      -5.2485      2.00000
     12      -5.0478      2.00000
     13      -3.5887      2.00000
     14      -3.4378      2.00000
     15      -2.3437      2.00000
     16      -1.4592      2.00000
     17       0.7823      2.00000
     18       2.1796      2.00000
     19       2.4007      2.00000
     20       3.3539      2.00000
     21      10.2810      0.00000
     22      10.5063      0.00000
     23      10.8358      0.00000
     24      11.3384      0.00000
     25      11.9044      0.00000
     26      12.8099      0.00000
     27      15.4273      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3254      2.00000
      2     -16.9281      2.00000
      3     -15.8705      2.00000
      4     -15.1921      2.00000
      5     -11.0517      2.00000
      6     -10.6131      2.00000
      7      -9.4773      2.00000
      8      -7.3850      2.00000
      9      -6.1341      2.00000
     10      -4.8828      2.00000
     11      -4.7404      2.00000
     12      -4.2487      2.00000
     13      -3.9378      2.00000
     14      -3.8169      2.00000
     15      -2.9661      2.00000
     16      -1.8059      2.00000
     17       1.0523      2.00000
     18       1.6450      2.00000
     19       1.7832      2.00000
     20       3.0587      2.00000
     21      10.4336      0.00000
     22      11.1202      0.00000
     23      12.0706      0.00000
     24      12.4220      0.00000
     25      12.8662      0.00000
     26      12.9357      0.00000
     27      14.1910      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.0039      2.00000
      2     -19.0033      2.00000
      3     -15.1878      2.00000
      4     -15.1863      2.00000
      5     -11.7820      2.00000
      6     -11.7798      2.00000
      7      -6.6968      2.00000
      8      -6.6942      2.00000
      9      -5.9422      2.00000
     10      -5.9408      2.00000
     11      -4.7514      2.00000
     12      -4.7508      2.00000
     13      -3.0724      2.00000
     14      -3.0712      2.00000
     15      -2.8577      2.00000
     16      -2.8568      2.00000
     17       1.1347      2.00000
     18       1.1394      2.00000
     19       2.0756      2.00000
     20       2.0766      2.00000
     21      11.4285      0.00000
     22      11.4309      0.00000
     23      11.8414      0.00000
     24      11.8431      0.00000
     25      13.5508      0.00000
     26      13.5517      0.00000
     27      13.9787      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4154      2.00000
      2     -17.7616      2.00000
      3     -14.8984      2.00000
      4     -14.2227      2.00000
      5     -11.5571      2.00000
      6     -11.2374      2.00000
      7      -7.8278      2.00000
      8      -7.5410      2.00000
      9      -7.3938      2.00000
     10      -6.6559      2.00000
     11      -4.9242      2.00000
     12      -4.0268      2.00000
     13      -3.7976      2.00000
     14      -3.1076      2.00000
     15      -2.8912      2.00000
     16      -1.2928      2.00000
     17       0.7024      2.00000
     18       1.9338      2.00000
     19       2.1309      2.00000
     20       3.1125      2.00000
     21      10.2047      0.00000
     22      10.8815      0.00000
     23      11.3994      0.00000
     24      11.8134      0.00000
     25      12.3603      0.00000
     26      13.1619      0.00000
     27      14.3475      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9837      2.00000
      2     -17.3268      2.00000
      3     -16.5880      2.00000
      4     -14.7558      2.00000
      5     -11.5570      2.00000
      6      -9.6810      2.00000
      7      -9.0517      2.00000
      8      -6.9408      2.00000
      9      -6.4320      2.00000
     10      -5.6965      2.00000
     11      -5.4684      2.00000
     12      -3.8841      2.00000
     13      -3.7370      2.00000
     14      -3.0754      2.00000
     15      -2.8106      2.00000
     16      -1.8507      2.00000
     17       0.9574      2.00000
     18       1.5652      2.00000
     19       1.7087      2.00000
     20       2.5012      2.00000
     21      10.2647      0.00000
     22      11.3879      0.00000
     23      12.0430      0.00000
     24      12.6602      0.00000
     25      12.8711      0.00000
     26      13.4692      0.00000
     27      13.8917      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6717      2.00000
      2     -18.6337      2.00000
      3     -16.2051      2.00000
      4     -16.1628      2.00000
      5     -10.8329      2.00000
      6     -10.6907      2.00000
      7      -7.6018      2.00000
      8      -7.4428      2.00000
      9      -5.4296      2.00000
     10      -5.1379      2.00000
     11      -4.5600      2.00000
     12      -4.3736      2.00000
     13      -3.1152      2.00000
     14      -3.0748      2.00000
     15      -2.9785      2.00000
     16      -2.8295      2.00000
     17       0.8253      2.00000
     18       1.1951      2.00000
     19       1.2652      2.00000
     20       1.9099      2.00000
     21      11.1357      0.00000
     22      11.2349      0.00000
     23      11.9006      0.00000
     24      12.2427      0.00000
     25      13.1742      0.00000
     26      13.6577      0.00000
     27      14.2211      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9542      2.00000
      2     -17.3632      2.00000
      3     -16.6107      2.00000
      4     -14.7585      2.00000
      5     -11.6337      2.00000
      6      -9.6189      2.00000
      7      -8.9912      2.00000
      8      -6.6728      2.00000
      9      -6.6602      2.00000
     10      -5.6744      2.00000
     11      -5.5574      2.00000
     12      -3.7531      2.00000
     13      -3.7282      2.00000
     14      -2.9048      2.00000
     15      -2.8398      2.00000
     16      -1.7967      2.00000
     17       0.6046      2.00000
     18       1.2551      2.00000
     19       1.7561      2.00000
     20       2.7838      2.00000
     21      10.4385      0.00000
     22      11.4331      0.00000
     23      11.6140      0.00000
     24      12.1488      0.00000
     25      13.0393      0.00000
     26      13.1960      0.00000
     27      13.9580      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3958      2.00000
      2     -19.3471      2.00000
      3     -14.2079      2.00000
      4     -14.1834      2.00000
      5     -11.5404      2.00000
      6     -11.5178      2.00000
      7      -8.2934      2.00000
      8      -8.1081      2.00000
      9      -6.1524      2.00000
     10      -5.9396      2.00000
     11      -4.9318      2.00000
     12      -4.8676      2.00000
     13      -3.7718      2.00000
     14      -3.1344      2.00000
     15      -1.9495      2.00000
     16      -1.7270      2.00000
     17       1.0600      2.00000
     18       1.3671      2.00000
     19       2.0519      2.00000
     20       2.4072      2.00000
     21      10.3296      0.00000
     22      11.4112      0.00000
     23      12.1181      0.00000
     24      12.2540      0.00000
     25      12.7669      0.00000
     26      13.0744      0.00000
     27      14.3206      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9578      2.00000
      2     -18.9033      2.00000
      3     -15.7151      2.00000
      4     -15.6787      2.00000
      5     -10.6673      2.00000
      6     -10.4799      2.00000
      7      -7.3996      2.00000
      8      -7.2792      2.00000
      9      -6.6971      2.00000
     10      -6.6105      2.00000
     11      -4.5781      2.00000
     12      -4.3528      2.00000
     13      -3.5610      2.00000
     14      -2.9902      2.00000
     15      -2.0332      2.00000
     16      -1.9791      2.00000
     17       0.8062      2.00000
     18       1.0304      2.00000
     19       1.4337      2.00000
     20       2.0884      2.00000
     21      10.6725      0.00000
     22      11.2227      0.00000
     23      11.6737      0.00000
     24      12.5322      0.00000
     25      13.1015      0.00000
     26      13.5309      0.00000
     27      14.1144      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6724      2.00000
      2     -17.6715      2.00000
      3     -17.6178      2.00000
      4     -17.6171      2.00000
      5      -9.2497      2.00000
      6      -9.2429      2.00000
      7      -8.9637      2.00000
      8      -8.9575      2.00000
      9      -4.3265      2.00000
     10      -4.3212      2.00000
     11      -4.1764      2.00000
     12      -4.1731      2.00000
     13      -3.2141      2.00000
     14      -3.2012      2.00000
     15      -3.1496      2.00000
     16      -3.1359      2.00000
     17       0.4900      2.00000
     18       0.4967      2.00000
     19       1.3099      2.00000
     20       1.3153      2.00000
     21      11.6723      0.00000
     22      11.6827      0.00000
     23      12.1508      0.00000
     24      12.1542      0.00000
     25      13.1909      0.00000
     26      13.2160      0.00000
     27      13.6575      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.602  12.756  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.756  16.944  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.948  -0.001   0.001   7.751   0.003  -0.002
  0.006   0.007  -0.001  -3.945  -0.000   0.003   7.745   0.001
 -0.002  -0.003   0.001  -0.000  -3.948  -0.002   0.001   7.752
  0.008   0.010   7.751   0.003  -0.002 -17.322  -0.007   0.003
 -0.017  -0.022   0.003   7.745   0.001  -0.007 -17.308  -0.004
  0.006   0.008  -0.002   0.001   7.752   0.003  -0.004 -17.325
 total augmentation occupancy for first ion, spin component:           1
  7.309  -3.230  -0.095   0.084  -0.007  -0.025   0.032  -0.007
 -3.230   1.523   0.097  -0.136   0.036   0.017  -0.024   0.006
 -0.095   0.097   1.526  -0.077   0.011   0.139   0.004  -0.003
  0.084  -0.136  -0.077   1.627  -0.055   0.004   0.130   0.002
 -0.007   0.036   0.011  -0.055   1.491  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  150.0354: real time  150.6379
    FORNL :  cpu time    0.0445: real time    0.0446
    STRESS:  cpu time    0.1163: real time    0.1167
    FORCOR:  cpu time    0.0981: real time    0.0984
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96582

 E6    (eV) :    -1.0394
 E8    (eV) :    -0.9264
 % E8        : 47.13
    FORVDW:  cpu time    0.1450: real time    0.1458

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.09428    91.09428    91.09428
  Ewald     175.07752    -0.23860 -1266.97013    -0.04573     0.06281    -1.08757
  Hartree   583.52855   483.23841  -348.28954    -0.00874     0.03157    -0.67951
  E(xc)    -131.26842  -131.46862  -132.23407    -0.00036     0.00016    -0.00010
  Local   -1283.40967 -1017.24905  1040.37807     0.04508    -0.08920     1.71894
  n-local   -71.43734   -74.54950   -82.99945    -0.00001     0.00024    -0.00963
  augment     2.50390     2.90642     4.27976     0.00022    -0.00016     0.00125
  Kinetic   672.93433   685.48160   734.05526     0.00846    -0.00581     0.05208
  Fock      -37.05257   -37.22571   -37.46836     0.00013    -0.00007     0.00016
  vdW        -1.97444    -2.00654    -1.89033    -0.00000    -0.00000    -0.00032
  -------------------------------------------------------------------------------------
  Total      -0.00386    -0.01731    -0.04450    -0.00096    -0.00047    -0.00471
  in kB      -0.07901    -0.35455    -0.91179    -0.01958    -0.00953    -0.09644
  external pressure =       -0.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.20
      direct lattice vectors                 reciprocal lattice vectors
     3.985532011  0.000079726 -0.002834556     0.250984045  0.000002737  0.107582070
    -0.000089620  4.288560624  0.000099987     0.000073046  0.233175923  0.109264503
    -1.961653800 -2.143900786  4.576503072     0.000155451 -0.000005093  0.218571693

  length of vectors
     3.985533020  4.288560626  5.421141631     0.273069392  0.257506792  0.218571748


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.660E+01 -.350E+02 0.116E+03   0.838E+01 0.375E+02 -.121E+03   -.172E+01 -.244E+01 0.490E+01
   -.683E+01 0.350E+02 -.116E+03   0.862E+01 -.375E+02 0.121E+03   -.172E+01 0.244E+01 -.489E+01
   -.678E+01 -.350E+02 -.116E+03   0.857E+01 0.376E+02 0.121E+03   -.172E+01 -.244E+01 -.489E+01
   -.660E+01 0.350E+02 0.116E+03   0.838E+01 -.375E+02 -.121E+03   -.172E+01 0.244E+01 0.489E+01
   -.968E+01 -.238E+02 0.606E+02   0.113E+02 0.261E+02 -.662E+02   -.153E+01 -.228E+01 0.541E+01
   -.984E+01 0.238E+02 -.606E+02   0.115E+02 -.261E+02 0.663E+02   -.154E+01 0.229E+01 -.540E+01
   -.985E+01 -.237E+02 -.606E+02   0.115E+02 0.261E+02 0.662E+02   -.155E+01 -.228E+01 -.540E+01
   -.970E+01 0.238E+02 0.606E+02   0.113E+02 -.262E+02 -.662E+02   -.153E+01 0.229E+01 0.540E+01
   0.123E+02 -.393E+02 0.126E+03   -.199E+02 0.502E+02 -.143E+03   0.708E+01 -.101E+02 0.162E+02
   0.122E+02 0.393E+02 -.126E+03   -.198E+02 -.502E+02 0.143E+03   0.706E+01 0.101E+02 -.162E+02
   0.121E+02 -.393E+02 -.126E+03   -.198E+02 0.502E+02 0.144E+03   0.706E+01 -.101E+02 -.162E+02
   0.123E+02 0.393E+02 0.126E+03   -.199E+02 -.502E+02 -.143E+03   0.708E+01 0.101E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.856E-02 0.297E-02   -.107E-13 -.711E-14 -.284E-13   0.153E+02 0.867E-02 -.232E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34087      1.71611      4.09873        -0.006633     -0.020360     -0.001947
      0.31063      0.32657      0.72120        -0.005382      0.019136      0.003048
      2.30345      1.71565      0.72004        -0.005714     -0.020187      0.002302
     -1.65181      0.32697      4.10080        -0.006954      0.018921     -0.004650
      0.62342      2.12530      3.12962         0.008611      0.004931      0.006223
      0.59520     -0.08364      1.68933         0.010816     -0.001792     -0.001313
      2.58848      2.12479      1.68850         0.010021      0.004626     -0.003645
      2.61695     -0.08332      3.12965         0.005798     -0.001776      0.000598
     -1.12131      1.66839      4.18900        -0.003282      0.003767     -0.002234
      2.83390      0.37443      0.62995        -0.001892     -0.004987      0.004015
      0.84108      1.66804      0.63239        -0.001798      0.003100      0.000918
      0.87153      0.37481      4.18789        -0.003590     -0.005380     -0.003314
 -----------------------------------------------------------------------------------
    total drift:                                0.000405      0.000189     -0.000039


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09353943 eV

  energy  without entropy=      -97.09353943  energy(sigma->0) =      -97.09353943
  enthalpy is  TOTEN    =       -97.09349062 eV   P V=        0.00004881

 d Force = 0.5685524E-04[ 0.481E-04, 0.656E-04]  d Energy = 0.8575744E-04-0.289E-04
 d Force = 0.1232862E+00[ 0.123E+00, 0.123E+00]  d Ewald  = 0.6279882E+00-0.505E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1023: real time    0.1026


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000086  1 .order   -0.000083   -0.000102   -0.000065
  (g-gl).g = 0.451E-04      g.g   = 0.565E-04  gl.gl    = 0.125E-03
 g(Force)  = 0.489E-04   g(Stress)= 0.760E-05 ortho     =-0.274E-05
 gamma     =   0.36075
 trial     =   1.83568
 opt step  =   5.04861  (harmonic =   5.04861) maximal distance =0.00106803
 next E    =   -97.093545   (d E  =  -0.00014)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0112
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0146: real time    0.0147
    CHARGE:  cpu time    0.0697: real time    0.0699
 writing wavefunctions
     LOOP+:  cpu time 1133.3023: real time 1138.0478


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0968
    SETDIJ:  cpu time    0.0034: real time    0.0035
    TRIAL :  cpu time   98.1646: real time   98.6007
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.3378: real time   98.7748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2613278E-02  (-0.1691298E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436667 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.14527129
  Ewald energy   TEWEN  =     -1093.22796835
  -Hartree energ DENC   =      -718.15259752
  -exchange      EXHF   =        92.49812297
  -V(xc)+E(xc)   XCENC  =       120.82333705
  PAW double counting   =      3694.54470653    -3704.24906852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.55476536
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12510229 eV

  energy without entropy =      -95.12510229  energy(sigma->0) =      -95.12510229
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   98.3236: real time   98.6290
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.4950: real time   98.8008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1130353E-02  (-0.5624846E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436618 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.14527129
  Ewald energy   TEWEN  =     -1093.22796835
  -Hartree energ DENC   =      -717.59235840
  -exchange      EXHF   =        92.48598458
  -V(xc)+E(xc)   XCENC  =       120.80695331
  PAW double counting   =      3695.30605148    -3705.00735369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.09067249
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12623265 eV

  energy without entropy =      -95.12623265  energy(sigma->0) =      -95.12623265
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0968
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   98.0074: real time   98.6096
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.1785: real time   98.7812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3406748E-03  (-0.1830620E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4439851 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.14527129
  Ewald energy   TEWEN  =     -1093.22796835
  -Hartree energ DENC   =      -717.39838434
  -exchange      EXHF   =        92.48313431
  -V(xc)+E(xc)   XCENC  =       120.80273685
  PAW double counting   =      3695.32830962    -3705.02918333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.27834899
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12657332 eV

  energy without entropy =      -95.12657332  energy(sigma->0) =      -95.12657332
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.3064: real time   98.5823
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4775: real time   98.7539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1118488E-03  (-0.5168770E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4441799 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.14527129
  Ewald energy   TEWEN  =     -1093.22796835
  -Hartree energ DENC   =      -717.49189745
  -exchange      EXHF   =        92.48634149
  -V(xc)+E(xc)   XCENC  =       120.80676017
  PAW double counting   =      3695.05371669    -3704.75574670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.19102194
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12668517 eV

  energy without entropy =      -95.12668517  energy(sigma->0) =      -95.12668517
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.1718: real time   98.6419
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0700: real time    0.0702
    --------------------------------------------
      LOOP:  cpu time   98.3434: real time   98.8140

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2641176E-04  (-0.1720177E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4441764 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.14527129
  Ewald energy   TEWEN  =     -1093.22796835
  -Hartree energ DENC   =      -717.58935903
  -exchange      EXHF   =        92.48854827
  -V(xc)+E(xc)   XCENC  =       120.80975614
  PAW double counting   =      3695.00199322    -3704.70475962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.09805312
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12671158 eV

  energy without entropy =      -95.12671158  energy(sigma->0) =      -95.12671158
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0963
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.1636: real time   98.5908
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0695: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.3349: real time   98.7625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1083359E-04  (-0.1189786E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4441148 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.14527129
  Ewald energy   TEWEN  =     -1093.22796835
  -Hartree energ DENC   =      -717.60319687
  -exchange      EXHF   =        92.48823723
  -V(xc)+E(xc)   XCENC  =       120.80955478
  PAW double counting   =      3695.17370941    -3704.87642049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.08376904
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12672242 eV

  energy without entropy =      -95.12672242  energy(sigma->0) =      -95.12672242
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   98.2603: real time   98.5831
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.4319: real time   98.7550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7891064E-05  (-0.5244198E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4441133 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.14527129
  Ewald energy   TEWEN  =     -1093.22796835
  -Hartree energ DENC   =      -717.57691145
  -exchange      EXHF   =        92.48716648
  -V(xc)+E(xc)   XCENC  =       120.80828140
  PAW double counting   =      3695.30051197    -3705.00293622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.10800505
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12673031 eV

  energy without entropy =      -95.12673031  energy(sigma->0) =      -95.12673031
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.0896: real time   98.6804
    CORREC:  cpu time    0.0003: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.2608: real time   98.8520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3537363E-05  (-0.2274361E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4441506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.14527129
  Ewald energy   TEWEN  =     -1093.22796835
  -Hartree energ DENC   =      -717.56626841
  -exchange      EXHF   =        92.48684425
  -V(xc)+E(xc)   XCENC  =       120.80789557
  PAW double counting   =      3695.27196865    -3704.97435587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.11798060
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12673384 eV

  energy without entropy =      -95.12673384  energy(sigma->0) =      -95.12673384
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0053: real time    0.0053
    TRIAL :  cpu time   98.2097: real time   98.4923
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0694: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.3809: real time   98.6639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1592651E-05  (-0.9179201E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4441786 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.14527129
  Ewald energy   TEWEN  =     -1093.22796835
  -Hartree energ DENC   =      -717.57191620
  -exchange      EXHF   =        92.48704525
  -V(xc)+E(xc)   XCENC  =       120.80816221
  PAW double counting   =      3695.20078621    -3704.90329790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.11267757
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12673544 eV

  energy without entropy =      -95.12673544  energy(sigma->0) =      -95.12673544
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   98.0004: real time   98.4732
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   98.1379: real time   98.5472
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time  196.3100: real time  197.1925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6387345E-06  (-0.3838283E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4441865 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.14527129
  Ewald energy   TEWEN  =     -1093.22796835
  -Hartree energ DENC   =      -717.57742606
  -exchange      EXHF   =        92.48718899
  -V(xc)+E(xc)   XCENC  =       120.80837872
  PAW double counting   =      3695.16979796    -3704.87240304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.10745192
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12673608 eV

  energy without entropy =      -95.12673608  energy(sigma->0) =      -95.12673608
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8842


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8879       2 -48.8886       3 -48.8883       4 -48.8881       5 -30.2341
       6 -30.2357       7 -30.2353       8 -30.2348       9 -60.7329      10 -60.7325
      11 -60.7330      12 -60.7323
 
 
 
 E-fermi :   3.5677     XC(G=0):  -8.4597     alpha+bet :-10.9894


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8293      2.00000
      2     -16.0620      2.00000
      3     -15.3548      2.00000
      4     -15.1500      2.00000
      5     -11.6876      2.00000
      6      -9.9424      2.00000
      7      -9.2059      2.00000
      8      -7.5321      2.00000
      9      -7.1686      2.00000
     10      -6.2004      2.00000
     11      -5.5239      2.00000
     12      -4.8358      2.00000
     13      -4.2572      2.00000
     14      -3.4996      2.00000
     15      -2.1521      2.00000
     16      -1.3520      2.00000
     17       1.3410      2.00000
     18       2.1752      2.00000
     19       3.0210      2.00000
     20       3.1296      2.00000
     21      10.4166      0.00000
     22      11.0795      0.00000
     23      11.2659      0.00000
     24      12.4070      0.00000
     25      12.9399      0.00000
     26      12.9474      0.00000
     27      14.2984      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3641      2.00000
      2     -16.8937      2.00000
      3     -15.7709      2.00000
      4     -15.1758      2.00000
      5     -11.1322      2.00000
      6     -10.5454      2.00000
      7      -9.5047      2.00000
      8      -7.0648      2.00000
      9      -6.5533      2.00000
     10      -5.0140      2.00000
     11      -4.8330      2.00000
     12      -4.3407      2.00000
     13      -4.1130      2.00000
     14      -3.6569      2.00000
     15      -2.8979      2.00000
     16      -2.0700      2.00000
     17       1.6322      2.00000
     18       1.6359      2.00000
     19       2.2983      2.00000
     20       2.6925      2.00000
     21      10.6379      0.00000
     22      11.9208      0.00000
     23      12.2561      0.00000
     24      12.3442      0.00000
     25      13.2008      0.00000
     26      13.2427      0.00000
     27      13.7451      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.0018      2.00000
      2     -19.0013      2.00000
      3     -15.1841      2.00000
      4     -15.1830      2.00000
      5     -11.7743      2.00000
      6     -11.7723      2.00000
      7      -6.7058      2.00000
      8      -6.7042      2.00000
      9      -5.9224      2.00000
     10      -5.9215      2.00000
     11      -4.7548      2.00000
     12      -4.7543      2.00000
     13      -3.0796      2.00000
     14      -3.0786      2.00000
     15      -2.8552      2.00000
     16      -2.8548      2.00000
     17       1.1251      2.00000
     18       1.1287      2.00000
     19       2.0996      2.00000
     20       2.1006      2.00000
     21      11.4587      0.00000
     22      11.4594      0.00000
     23      11.8498      0.00000
     24      11.8509      0.00000
     25      13.5701      0.00000
     26      13.5704      0.00000
     27      13.9993      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4549      2.00000
      2     -17.7041      2.00000
      3     -14.8703      2.00000
      4     -14.1584      2.00000
      5     -11.5811      2.00000
      6     -11.1584      2.00000
      7      -7.8352      2.00000
      8      -7.6413      2.00000
      9      -7.5333      2.00000
     10      -6.4694      2.00000
     11      -5.4786      2.00000
     12      -3.9681      2.00000
     13      -3.8271      2.00000
     14      -2.9896      2.00000
     15      -2.9002      2.00000
     16      -1.3419      2.00000
     17       1.0237      2.00000
     18       2.0409      2.00000
     19       2.5462      2.00000
     20       2.7710      2.00000
     21       9.8036      0.00000
     22      11.1826      0.00000
     23      12.0220      0.00000
     24      12.3563      0.00000
     25      12.6579      0.00000
     26      13.2769      0.00000
     27      13.6440      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9810      2.00000
      2     -17.3233      2.00000
      3     -16.5865      2.00000
      4     -14.7528      2.00000
      5     -11.5492      2.00000
      6      -9.6813      2.00000
      7      -9.0411      2.00000
      8      -6.9424      2.00000
      9      -6.4253      2.00000
     10      -5.7050      2.00000
     11      -5.4663      2.00000
     12      -3.8850      2.00000
     13      -3.7236      2.00000
     14      -3.0766      2.00000
     15      -2.8090      2.00000
     16      -1.8520      2.00000
     17       0.9695      2.00000
     18       1.5642      2.00000
     19       1.6967      2.00000
     20       2.5284      2.00000
     21      10.2676      0.00000
     22      11.4035      0.00000
     23      12.0576      0.00000
     24      12.6774      0.00000
     25      12.8949      0.00000
     26      13.4538      0.00000
     27      13.9018      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6695      2.00000
      2     -18.6313      2.00000
      3     -16.2017      2.00000
      4     -16.1594      2.00000
      5     -10.8252      2.00000
      6     -10.6834      2.00000
      7      -7.6073      2.00000
      8      -7.4471      2.00000
      9      -5.4179      2.00000
     10      -5.1201      2.00000
     11      -4.5641      2.00000
     12      -4.3729      2.00000
     13      -3.1140      2.00000
     14      -3.0764      2.00000
     15      -2.9822      2.00000
     16      -2.8323      2.00000
     17       0.8197      2.00000
     18       1.2026      2.00000
     19       1.2711      2.00000
     20       1.9314      2.00000
     21      11.1519      0.00000
     22      11.2420      0.00000
     23      11.9011      0.00000
     24      12.2427      0.00000
     25      13.2007      0.00000
     26      13.6642      0.00000
     27      14.2275      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0099      2.00000
      2     -17.2873      2.00000
      3     -16.5632      2.00000
      4     -14.7514      2.00000
      5     -11.4688      2.00000
      6      -9.7460      2.00000
      7      -9.0954      2.00000
      8      -7.0829      2.00000
      9      -6.2647      2.00000
     10      -5.7695      2.00000
     11      -5.4002      2.00000
     12      -3.9721      2.00000
     13      -3.7581      2.00000
     14      -3.2550      2.00000
     15      -2.8027      2.00000
     16      -1.8996      2.00000
     17       1.3685      2.00000
     18       1.6684      2.00000
     19       2.0169      2.00000
     20       2.1217      2.00000
     21       9.9979      0.00000
     22      11.8002      0.00000
     23      11.9615      0.00000
     24      12.9358      0.00000
     25      12.9847      0.00000
     26      13.6160      0.00000
     27      13.9181      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3927      2.00000
      2     -19.3440      2.00000
      3     -14.2056      2.00000
      4     -14.1816      2.00000
      5     -11.5382      2.00000
      6     -11.5138      2.00000
      7      -8.2903      2.00000
      8      -8.1061      2.00000
      9      -6.1481      2.00000
     10      -5.9342      2.00000
     11      -4.9299      2.00000
     12      -4.8652      2.00000
     13      -3.7684      2.00000
     14      -3.1277      2.00000
     15      -1.9494      2.00000
     16      -1.7238      2.00000
     17       1.0622      2.00000
     18       1.3715      2.00000
     19       2.0601      2.00000
     20       2.4150      2.00000
     21      10.3378      0.00000
     22      11.4185      0.00000
     23      12.1274      0.00000
     24      12.2612      0.00000
     25      12.7691      0.00000
     26      13.0839      0.00000
     27      14.3320      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9549      2.00000
      2     -18.9002      2.00000
      3     -15.7127      2.00000
      4     -15.6761      2.00000
      5     -10.6644      2.00000
      6     -10.4767      2.00000
      7      -7.3958      2.00000
      8      -7.2751      2.00000
      9      -6.6959      2.00000
     10      -6.6084      2.00000
     11      -4.5751      2.00000
     12      -4.3499      2.00000
     13      -3.5566      2.00000
     14      -2.9835      2.00000
     15      -2.0320      2.00000
     16      -1.9766      2.00000
     17       0.8086      2.00000
     18       1.0356      2.00000
     19       1.4378      2.00000
     20       2.0969      2.00000
     21      10.6811      0.00000
     22      11.2306      0.00000
     23      11.6817      0.00000
     24      12.5400      0.00000
     25      13.1076      0.00000
     26      13.5423      0.00000
     27      14.1229      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6698      2.00000
      2     -17.6687      2.00000
      3     -17.6146      2.00000
      4     -17.6143      2.00000
      5      -9.2476      2.00000
      6      -9.2397      2.00000
      7      -8.9605      2.00000
      8      -8.9532      2.00000
      9      -4.3245      2.00000
     10      -4.3197      2.00000
     11      -4.1726      2.00000
     12      -4.1692      2.00000
     13      -3.2108      2.00000
     14      -3.1983      2.00000
     15      -3.1463      2.00000
     16      -3.1332      2.00000
     17       0.4917      2.00000
     18       0.4991      2.00000
     19       1.3181      2.00000
     20       1.3232      2.00000
     21      11.6822      0.00000
     22      11.6916      0.00000
     23      12.1588      0.00000
     24      12.1638      0.00000
     25      13.2000      0.00000
     26      13.2252      0.00000
     27      13.6547      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7994      2.00000
      2     -16.1380      2.00000
      3     -15.3739      2.00000
      4     -15.1693      2.00000
      5     -11.6875      2.00000
      6      -9.8853      2.00000
      7      -9.3661      2.00000
      8      -7.7012      2.00000
      9      -6.7260      2.00000
     10      -6.1643      2.00000
     11      -5.3001      2.00000
     12      -5.0765      2.00000
     13      -3.8660      2.00000
     14      -3.4681      2.00000
     15      -2.2224      2.00000
     16      -1.4034      2.00000
     17       1.0394      2.00000
     18       2.1272      2.00000
     19       2.6117      2.00000
     20       3.4114      2.00000
     21      10.4403      0.00000
     22      10.7701      0.00000
     23      11.1565      0.00000
     24      11.3980      0.00000
     25      12.4639      0.00000
     26      12.8989      0.00000
     27      15.0758      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3223      2.00000
      2     -16.9262      2.00000
      3     -15.8671      2.00000
      4     -15.1906      2.00000
      5     -11.0438      2.00000
      6     -10.6076      2.00000
      7      -9.4765      2.00000
      8      -7.3798      2.00000
      9      -6.1322      2.00000
     10      -4.8842      2.00000
     11      -4.7394      2.00000
     12      -4.2553      2.00000
     13      -3.9244      2.00000
     14      -3.8149      2.00000
     15      -2.9640      2.00000
     16      -1.8058      2.00000
     17       1.0612      2.00000
     18       1.6350      2.00000
     19       1.7823      2.00000
     20       3.0837      2.00000
     21      10.4520      0.00000
     22      11.1302      0.00000
     23      12.0816      0.00000
     24      12.4377      0.00000
     25      12.8839      0.00000
     26      12.9408      0.00000
     27      14.2153      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0277      2.00000
      2     -18.9735      2.00000
      3     -15.2177      2.00000
      4     -15.1527      2.00000
      5     -11.8144      2.00000
      6     -11.7337      2.00000
      7      -6.7059      2.00000
      8      -6.6659      2.00000
      9      -6.1948      2.00000
     10      -5.5937      2.00000
     11      -5.0040      2.00000
     12      -4.5880      2.00000
     13      -3.0802      2.00000
     14      -3.0751      2.00000
     15      -2.9071      2.00000
     16      -2.8044      2.00000
     17       0.8394      2.00000
     18       1.5757      2.00000
     19       1.5967      2.00000
     20       2.4970      2.00000
     21      10.8786      0.00000
     22      11.7878      0.00000
     23      11.7910      0.00000
     24      11.9956      0.00000
     25      13.4761      0.00000
     26      13.6130      0.00000
     27      13.8341      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3636      2.00000
      2     -16.8927      2.00000
      3     -15.7720      2.00000
      4     -15.1764      2.00000
      5     -11.1357      2.00000
      6     -10.5479      2.00000
      7      -9.5042      2.00000
      8      -7.0716      2.00000
      9      -6.5430      2.00000
     10      -5.0021      2.00000
     11      -4.8397      2.00000
     12      -4.3337      2.00000
     13      -4.1177      2.00000
     14      -3.6578      2.00000
     15      -2.8959      2.00000
     16      -2.0681      2.00000
     17       1.6312      2.00000
     18       1.6355      2.00000
     19       2.3140      2.00000
     20       2.6781      2.00000
     21      10.6378      0.00000
     22      11.9044      0.00000
     23      12.2359      0.00000
     24      12.3461      0.00000
     25      13.1988      0.00000
     26      13.2326      0.00000
     27      13.7249      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4119      2.00000
      2     -17.7590      2.00000
      3     -14.8956      2.00000
      4     -14.2217      2.00000
      5     -11.5557      2.00000
      6     -11.2328      2.00000
      7      -7.8230      2.00000
      8      -7.5397      2.00000
      9      -7.3890      2.00000
     10      -6.6543      2.00000
     11      -4.9176      2.00000
     12      -4.0247      2.00000
     13      -3.7943      2.00000
     14      -3.1033      2.00000
     15      -2.8878      2.00000
     16      -1.2900      2.00000
     17       0.7059      2.00000
     18       1.9375      2.00000
     19       2.1339      2.00000
     20       3.1245      2.00000
     21      10.2143      0.00000
     22      10.8883      0.00000
     23      11.4024      0.00000
     24      11.8186      0.00000
     25      12.3667      0.00000
     26      13.1733      0.00000
     27      14.3583      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9507      2.00000
      2     -17.3608      2.00000
      3     -16.6079      2.00000
      4     -14.7571      2.00000
      5     -11.6296      2.00000
      6      -9.6171      2.00000
      7      -8.9882      2.00000
      8      -6.6679      2.00000
      9      -6.6572      2.00000
     10      -5.6707      2.00000
     11      -5.5556      2.00000
     12      -3.7482      2.00000
     13      -3.7225      2.00000
     14      -2.9043      2.00000
     15      -2.8344      2.00000
     16      -1.7949      2.00000
     17       0.6069      2.00000
     18       1.2587      2.00000
     19       1.7586      2.00000
     20       2.7955      2.00000
     21      10.4511      0.00000
     22      11.4389      0.00000
     23      11.6202      0.00000
     24      12.1553      0.00000
     25      13.0486      0.00000
     26      13.2025      0.00000
     27      13.9650      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6687      2.00000
      2     -18.6304      2.00000
      3     -16.2028      2.00000
      4     -16.1605      2.00000
      5     -10.8294      2.00000
      6     -10.6878      2.00000
      7      -7.5995      2.00000
      8      -7.4387      2.00000
      9      -5.4257      2.00000
     10      -5.1331      2.00000
     11      -4.5571      2.00000
     12      -4.3707      2.00000
     13      -3.1134      2.00000
     14      -3.0745      2.00000
     15      -2.9762      2.00000
     16      -2.8246      2.00000
     17       0.8281      2.00000
     18       1.1985      2.00000
     19       1.2713      2.00000
     20       1.9184      2.00000
     21      11.1450      0.00000
     22      11.2447      0.00000
     23      11.9054      0.00000
     24      12.2489      0.00000
     25      13.1846      0.00000
     26      13.6681      0.00000
     27      14.2292      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9804      2.00000
      2     -17.3242      2.00000
      3     -16.5850      2.00000
      4     -14.7542      2.00000
      5     -11.5535      2.00000
      6      -9.6792      2.00000
      7      -9.0476      2.00000
      8      -6.9367      2.00000
      9      -6.4279      2.00000
     10      -5.6924      2.00000
     11      -5.4678      2.00000
     12      -3.8815      2.00000
     13      -3.7324      2.00000
     14      -3.0719      2.00000
     15      -2.8082      2.00000
     16      -1.8475      2.00000
     17       0.9626      2.00000
     18       1.5670      2.00000
     19       1.7143      2.00000
     20       2.5096      2.00000
     21      10.2731      0.00000
     22      11.3945      0.00000
     23      12.0507      0.00000
     24      12.6681      0.00000
     25      12.8796      0.00000
     26      13.4775      0.00000
     27      13.9000      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.4000      2.00000
      2     -19.3364      2.00000
      3     -14.2006      2.00000
      4     -14.1874      2.00000
      5     -11.6072      2.00000
      6     -11.4445      2.00000
      7      -8.3027      2.00000
      8      -8.0735      2.00000
      9      -6.1225      2.00000
     10      -5.9958      2.00000
     11      -4.9852      2.00000
     12      -4.7731      2.00000
     13      -3.8132      2.00000
     14      -3.1339      2.00000
     15      -1.9986      2.00000
     16      -1.6573      2.00000
     17       1.2591      2.00000
     18       1.3032      2.00000
     19       1.8087      2.00000
     20       2.5806      2.00000
     21      10.2693      0.00000
     22      11.6133      0.00000
     23      11.8440      0.00000
     24      12.3662      0.00000
     25      12.4972      0.00000
     26      13.3650      0.00000
     27      14.0616      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9551      2.00000
      2     -18.8999      2.00000
      3     -15.7125      2.00000
      4     -15.6764      2.00000
      5     -10.6673      2.00000
      6     -10.4737      2.00000
      7      -7.3906      2.00000
      8      -7.2804      2.00000
      9      -6.6951      2.00000
     10      -6.6095      2.00000
     11      -4.5777      2.00000
     12      -4.3443      2.00000
     13      -3.5625      2.00000
     14      -2.9806      2.00000
     15      -2.0292      2.00000
     16      -1.9793      2.00000
     17       0.8043      2.00000
     18       1.0422      2.00000
     19       1.4449      2.00000
     20       2.0874      2.00000
     21      10.6799      0.00000
     22      11.2360      0.00000
     23      11.6748      0.00000
     24      12.5425      0.00000
     25      13.1016      0.00000
     26      13.5457      0.00000
     27      14.1331      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6636      2.00000
      2     -17.6632      2.00000
      3     -17.6207      2.00000
      4     -17.6202      2.00000
      5      -9.1321      2.00000
      6      -9.1315      2.00000
      7      -9.0760      2.00000
      8      -9.0754      2.00000
      9      -4.3197      2.00000
     10      -4.3194      2.00000
     11      -4.1692      2.00000
     12      -4.1689      2.00000
     13      -3.1816      2.00000
     14      -3.1807      2.00000
     15      -3.1603      2.00000
     16      -3.1595      2.00000
     17       0.7580      2.00000
     18       0.7589      2.00000
     19       1.0265      2.00000
     20       1.0272      2.00000
     21      11.7828      0.00000
     22      11.7839      0.00000
     23      12.1639      0.00000
     24      12.1649      0.00000
     25      13.3852      0.00000
     26      13.3860      0.00000
     27      13.5326      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9550      2.00000
      2     -18.9000      2.00000
      3     -15.7125      2.00000
      4     -15.6764      2.00000
      5     -10.6674      2.00000
      6     -10.4734      2.00000
      7      -7.3908      2.00000
      8      -7.2803      2.00000
      9      -6.6948      2.00000
     10      -6.6097      2.00000
     11      -4.5781      2.00000
     12      -4.3439      2.00000
     13      -3.5628      2.00000
     14      -2.9809      2.00000
     15      -2.0296      2.00000
     16      -1.9786      2.00000
     17       0.8041      2.00000
     18       1.0423      2.00000
     19       1.4457      2.00000
     20       2.0868      2.00000
     21      10.6806      0.00000
     22      11.2357      0.00000
     23      11.6746      0.00000
     24      12.5433      0.00000
     25      13.1023      0.00000
     26      13.5450      0.00000
     27      14.1275      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4549      2.00000
      2     -17.7041      2.00000
      3     -14.8703      2.00000
      4     -14.1585      2.00000
      5     -11.5811      2.00000
      6     -11.1584      2.00000
      7      -7.8358      2.00000
      8      -7.6412      2.00000
      9      -7.5330      2.00000
     10      -6.4694      2.00000
     11      -5.4782      2.00000
     12      -3.9680      2.00000
     13      -3.8271      2.00000
     14      -2.9899      2.00000
     15      -2.8999      2.00000
     16      -1.3418      2.00000
     17       1.0239      2.00000
     18       2.0407      2.00000
     19       2.5460      2.00000
     20       2.7709      2.00000
     21       9.8035      0.00000
     22      11.1828      0.00000
     23      12.0226      0.00000
     24      12.3560      0.00000
     25      12.6582      0.00000
     26      13.2747      0.00000
     27      13.6439      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9810      2.00000
      2     -17.3233      2.00000
      3     -16.5865      2.00000
      4     -14.7527      2.00000
      5     -11.5496      2.00000
      6      -9.6814      2.00000
      7      -9.0406      2.00000
      8      -6.9423      2.00000
      9      -6.4253      2.00000
     10      -5.7050      2.00000
     11      -5.4667      2.00000
     12      -3.8855      2.00000
     13      -3.7237      2.00000
     14      -3.0759      2.00000
     15      -2.8093      2.00000
     16      -1.8514      2.00000
     17       0.9707      2.00000
     18       1.5633      2.00000
     19       1.6971      2.00000
     20       2.5277      2.00000
     21      10.2678      0.00000
     22      11.4038      0.00000
     23      12.0576      0.00000
     24      12.6776      0.00000
     25      12.8942      0.00000
     26      13.4531      0.00000
     27      13.8996      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6696      2.00000
      2     -18.6313      2.00000
      3     -16.2018      2.00000
      4     -16.1593      2.00000
      5     -10.8258      2.00000
      6     -10.6828      2.00000
      7      -7.6067      2.00000
      8      -7.4478      2.00000
      9      -5.4180      2.00000
     10      -5.1201      2.00000
     11      -4.5643      2.00000
     12      -4.3726      2.00000
     13      -3.1139      2.00000
     14      -3.0758      2.00000
     15      -2.9821      2.00000
     16      -2.8330      2.00000
     17       0.8202      2.00000
     18       1.2026      2.00000
     19       1.2715      2.00000
     20       1.9305      2.00000
     21      11.1516      0.00000
     22      11.2419      0.00000
     23      11.9014      0.00000
     24      12.2429      0.00000
     25      13.2016      0.00000
     26      13.6644      0.00000
     27      14.2268      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0099      2.00000
      2     -17.2872      2.00000
      3     -16.5632      2.00000
      4     -14.7515      2.00000
      5     -11.4684      2.00000
      6      -9.7460      2.00000
      7      -9.0960      2.00000
      8      -7.0831      2.00000
      9      -6.2651      2.00000
     10      -5.7696      2.00000
     11      -5.3991      2.00000
     12      -3.9708      2.00000
     13      -3.7580      2.00000
     14      -3.2556      2.00000
     15      -2.8032      2.00000
     16      -1.8999      2.00000
     17       1.3679      2.00000
     18       1.6689      2.00000
     19       2.0173      2.00000
     20       2.1212      2.00000
     21       9.9976      0.00000
     22      11.7996      0.00000
     23      11.9613      0.00000
     24      12.9367      0.00000
     25      12.9864      0.00000
     26      13.6160      0.00000
     27      13.9188      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7686      2.00000
      2     -16.2143      2.00000
      3     -15.3927      2.00000
      4     -15.1882      2.00000
      5     -11.6878      2.00000
      6      -9.8277      2.00000
      7      -9.5023      2.00000
      8      -7.7636      2.00000
      9      -6.3852      2.00000
     10      -6.1268      2.00000
     11      -5.2496      2.00000
     12      -5.0424      2.00000
     13      -3.5836      2.00000
     14      -3.4310      2.00000
     15      -2.3381      2.00000
     16      -1.4595      2.00000
     17       0.7860      2.00000
     18       2.1841      2.00000
     19       2.4016      2.00000
     20       3.3676      2.00000
     21      10.2915      0.00000
     22      10.5130      0.00000
     23      10.8348      0.00000
     24      11.3445      0.00000
     25      11.9102      0.00000
     26      12.8215      0.00000
     27      15.4344      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3218      2.00000
      2     -16.9251      2.00000
      3     -15.8682      2.00000
      4     -15.1912      2.00000
      5     -11.0473      2.00000
      6     -10.6100      2.00000
      7      -9.4761      2.00000
      8      -7.3817      2.00000
      9      -6.1269      2.00000
     10      -4.8780      2.00000
     11      -4.7374      2.00000
     12      -4.2465      2.00000
     13      -3.9331      2.00000
     14      -3.8176      2.00000
     15      -2.9613      2.00000
     16      -1.8039      2.00000
     17       1.0565      2.00000
     18       1.6498      2.00000
     19       1.7851      2.00000
     20       3.0700      2.00000
     21      10.4455      0.00000
     22      11.1254      0.00000
     23      12.0755      0.00000
     24      12.4284      0.00000
     25      12.8771      0.00000
     26      12.9399      0.00000
     27      14.1966      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.0005      2.00000
      2     -19.0000      2.00000
      3     -15.1861      2.00000
      4     -15.1848      2.00000
      5     -11.7783      2.00000
      6     -11.7764      2.00000
      7      -6.6936      2.00000
      8      -6.6914      2.00000
      9      -5.9375      2.00000
     10      -5.9365      2.00000
     11      -4.7471      2.00000
     12      -4.7465      2.00000
     13      -3.0695      2.00000
     14      -3.0685      2.00000
     15      -2.8572      2.00000
     16      -2.8565      2.00000
     17       1.1394      2.00000
     18       1.1434      2.00000
     19       2.0827      2.00000
     20       2.0834      2.00000
     21      11.4388      0.00000
     22      11.4409      0.00000
     23      11.8465      0.00000
     24      11.8481      0.00000
     25      13.5611      0.00000
     26      13.5619      0.00000
     27      13.9889      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4118      2.00000
      2     -17.7590      2.00000
      3     -14.8956      2.00000
      4     -14.2218      2.00000
      5     -11.5557      2.00000
      6     -11.2328      2.00000
      7      -7.8233      2.00000
      8      -7.5399      2.00000
      9      -7.3888      2.00000
     10      -6.6542      2.00000
     11      -4.9172      2.00000
     12      -4.0246      2.00000
     13      -3.7944      2.00000
     14      -3.1033      2.00000
     15      -2.8877      2.00000
     16      -1.2899      2.00000
     17       0.7061      2.00000
     18       1.9372      2.00000
     19       2.1340      2.00000
     20       3.1242      2.00000
     21      10.2142      0.00000
     22      10.8880      0.00000
     23      11.4023      0.00000
     24      11.8198      0.00000
     25      12.3664      0.00000
     26      13.1731      0.00000
     27      14.3566      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9804      2.00000
      2     -17.3242      2.00000
      3     -16.5850      2.00000
      4     -14.7543      2.00000
      5     -11.5531      2.00000
      6      -9.6793      2.00000
      7      -9.0482      2.00000
      8      -6.9369      2.00000
      9      -6.4282      2.00000
     10      -5.6927      2.00000
     11      -5.4666      2.00000
     12      -3.8804      2.00000
     13      -3.7322      2.00000
     14      -3.0716      2.00000
     15      -2.8090      2.00000
     16      -1.8481      2.00000
     17       0.9624      2.00000
     18       1.5674      2.00000
     19       1.7138      2.00000
     20       2.5098      2.00000
     21      10.2727      0.00000
     22      11.3940      0.00000
     23      12.0510      0.00000
     24      12.6691      0.00000
     25      12.8799      0.00000
     26      13.4766      0.00000
     27      13.9006      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6687      2.00000
      2     -18.6304      2.00000
      3     -16.2029      2.00000
      4     -16.1604      2.00000
      5     -10.8299      2.00000
      6     -10.6872      2.00000
      7      -7.5991      2.00000
      8      -7.4391      2.00000
      9      -5.4257      2.00000
     10      -5.1332      2.00000
     11      -4.5572      2.00000
     12      -4.3705      2.00000
     13      -3.1129      2.00000
     14      -3.0741      2.00000
     15      -2.9765      2.00000
     16      -2.8253      2.00000
     17       0.8285      2.00000
     18       1.1996      2.00000
     19       1.2704      2.00000
     20       1.9179      2.00000
     21      11.1446      0.00000
     22      11.2445      0.00000
     23      11.9059      0.00000
     24      12.2494      0.00000
     25      13.1847      0.00000
     26      13.6684      0.00000
     27      14.2300      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9506      2.00000
      2     -17.3608      2.00000
      3     -16.6079      2.00000
      4     -14.7570      2.00000
      5     -11.6300      2.00000
      6      -9.6170      2.00000
      7      -8.9875      2.00000
      8      -6.6678      2.00000
      9      -6.6572      2.00000
     10      -5.6706      2.00000
     11      -5.5564      2.00000
     12      -3.7488      2.00000
     13      -3.7226      2.00000
     14      -2.9043      2.00000
     15      -2.8344      2.00000
     16      -1.7942      2.00000
     17       0.6078      2.00000
     18       1.2584      2.00000
     19       1.7585      2.00000
     20       2.7950      2.00000
     21      10.4522      0.00000
     22      11.4379      0.00000
     23      11.6200      0.00000
     24      12.1554      0.00000
     25      13.0478      0.00000
     26      13.2023      0.00000
     27      13.9661      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3928      2.00000
      2     -19.3439      2.00000
      3     -14.2060      2.00000
      4     -14.1812      2.00000
      5     -11.5375      2.00000
      6     -11.5146      2.00000
      7      -8.2912      2.00000
      8      -8.1055      2.00000
      9      -6.1482      2.00000
     10      -5.9339      2.00000
     11      -4.9297      2.00000
     12      -4.8651      2.00000
     13      -3.7677      2.00000
     14      -3.1284      2.00000
     15      -1.9481      2.00000
     16      -1.7246      2.00000
     17       1.0633      2.00000
     18       1.3708      2.00000
     19       2.0591      2.00000
     20       2.4155      2.00000
     21      10.3375      0.00000
     22      11.4180      0.00000
     23      12.1265      0.00000
     24      12.2624      0.00000
     25      12.7695      0.00000
     26      13.0827      0.00000
     27      14.3313      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9549      2.00000
      2     -18.9001      2.00000
      3     -15.7128      2.00000
      4     -15.6761      2.00000
      5     -10.6646      2.00000
      6     -10.4766      2.00000
      7      -7.3959      2.00000
      8      -7.2750      2.00000
      9      -6.6956      2.00000
     10      -6.6084      2.00000
     11      -4.5754      2.00000
     12      -4.3494      2.00000
     13      -3.5561      2.00000
     14      -2.9842      2.00000
     15      -2.0316      2.00000
     16      -1.9768      2.00000
     17       0.8098      2.00000
     18       1.0347      2.00000
     19       1.4379      2.00000
     20       2.0962      2.00000
     21      10.6814      0.00000
     22      11.2305      0.00000
     23      11.6815      0.00000
     24      12.5407      0.00000
     25      13.1087      0.00000
     26      13.5406      0.00000
     27      14.1229      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6698      2.00000
      2     -17.6688      2.00000
      3     -17.6148      2.00000
      4     -17.6141      2.00000
      5      -9.2471      2.00000
      6      -9.2403      2.00000
      7      -8.9599      2.00000
      8      -8.9535      2.00000
      9      -4.3240      2.00000
     10      -4.3190      2.00000
     11      -4.1734      2.00000
     12      -4.1701      2.00000
     13      -3.2107      2.00000
     14      -3.1981      2.00000
     15      -3.1466      2.00000
     16      -3.1328      2.00000
     17       0.4930      2.00000
     18       0.4998      2.00000
     19       1.3172      2.00000
     20       1.3220      2.00000
     21      11.6817      0.00000
     22      11.6920      0.00000
     23      12.1598      0.00000
     24      12.1631      0.00000
     25      13.1997      0.00000
     26      13.2247      0.00000
     27      13.6654      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.602  12.756  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.756  16.944  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.750   0.003  -0.002
  0.006   0.007  -0.001  -3.945  -0.000   0.003   7.744   0.001
 -0.002  -0.003   0.001  -0.000  -3.948  -0.002   0.001   7.752
  0.008   0.010   7.750   0.003  -0.002 -17.321  -0.007   0.003
 -0.017  -0.022   0.003   7.744   0.001  -0.007 -17.307  -0.004
  0.006   0.008  -0.002   0.001   7.752   0.003  -0.004 -17.324
 total augmentation occupancy for first ion, spin component:           1
  7.312  -3.232  -0.094   0.084  -0.007  -0.025   0.032  -0.007
 -3.232   1.524   0.097  -0.136   0.036   0.017  -0.024   0.006
 -0.094   0.097   1.526  -0.077   0.011   0.139   0.004  -0.003
  0.084  -0.136  -0.077   1.627  -0.055   0.004   0.130   0.002
 -0.007   0.036   0.011  -0.055   1.492  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  150.0034: real time  150.7654
    FORNL :  cpu time    0.0432: real time    0.0434
    STRESS:  cpu time    0.1183: real time    0.1186
    FORCOR:  cpu time    0.0981: real time    0.0983
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96687

 E6    (eV) :    -1.0400
 E8    (eV) :    -0.9269
 % E8        : 47.13
    FORVDW:  cpu time    0.1431: real time    0.1445

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.14527    91.14527    91.14527
  Ewald     174.39397    -1.45129 -1266.17290    -0.03621     0.05184    -1.11027
  Hartree   582.65768   482.21717  -347.29724    -0.00681     0.02798    -0.70451
  E(xc)    -131.27325  -131.47541  -132.24340    -0.00028     0.00012    -0.00004
  Local   -1281.81157 -1015.04689  1038.44687     0.03552    -0.07642     1.76973
  n-local   -71.44693   -74.56417   -83.03030     0.00005     0.00023    -0.00996
  augment     2.50175     2.90555     4.28241     0.00017    -0.00013     0.00124
  Kinetic   672.87636   685.49150   734.26953     0.00595    -0.00441     0.05169
  Fock      -37.05790   -37.22977   -37.46980     0.00009    -0.00004     0.00012
  vdW        -1.97546    -2.00751    -1.89225    -0.00000    -0.00001    -0.00032
  -------------------------------------------------------------------------------------
  Total       0.00992    -0.01556     0.03819    -0.00152    -0.00084    -0.00232
  in kB       0.20337    -0.31905     0.78297    -0.03111    -0.01714    -0.04763
  external pressure =        0.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.16
      direct lattice vectors                 reciprocal lattice vectors
     3.985662506  0.000082876 -0.002967744     0.250979485  0.000002767  0.107665150
    -0.000086252  4.288991877  0.000090840     0.000076568  0.233152709  0.109340729
    -1.961874858 -2.144127608  4.573404429     0.000162862 -0.000004629  0.218723187

  length of vectors
     3.985663611  4.288991879  5.418695805     0.273097943  0.257518129  0.218723247


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.660E+01 -.349E+02 0.115E+03   0.839E+01 0.375E+02 -.121E+03   -.171E+01 -.243E+01 0.490E+01
   -.683E+01 0.349E+02 -.115E+03   0.863E+01 -.375E+02 0.120E+03   -.172E+01 0.243E+01 -.489E+01
   -.679E+01 -.349E+02 -.115E+03   0.858E+01 0.375E+02 0.120E+03   -.172E+01 -.243E+01 -.489E+01
   -.660E+01 0.349E+02 0.115E+03   0.839E+01 -.374E+02 -.120E+03   -.171E+01 0.243E+01 0.489E+01
   -.970E+01 -.238E+02 0.605E+02   0.113E+02 0.262E+02 -.662E+02   -.153E+01 -.229E+01 0.541E+01
   -.987E+01 0.238E+02 -.606E+02   0.115E+02 -.262E+02 0.662E+02   -.155E+01 0.229E+01 -.540E+01
   -.987E+01 -.238E+02 -.606E+02   0.115E+02 0.262E+02 0.662E+02   -.155E+01 -.229E+01 -.540E+01
   -.972E+01 0.238E+02 0.606E+02   0.113E+02 -.262E+02 -.662E+02   -.154E+01 0.229E+01 0.540E+01
   0.123E+02 -.394E+02 0.126E+03   -.200E+02 0.503E+02 -.143E+03   0.708E+01 -.101E+02 0.162E+02
   0.122E+02 0.393E+02 -.126E+03   -.198E+02 -.502E+02 0.143E+03   0.705E+01 0.101E+02 -.162E+02
   0.122E+02 -.393E+02 -.126E+03   -.198E+02 0.502E+02 0.143E+03   0.706E+01 -.101E+02 -.162E+02
   0.123E+02 0.393E+02 0.126E+03   -.200E+02 -.503E+02 -.143E+03   0.708E+01 0.101E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.802E-02 0.160E-02   -.711E-14 0.213E-13 0.000E+00   0.152E+02 0.840E-02 -.133E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34037      1.71553      4.09586         0.007221     -0.005222     -0.004587
      0.31032      0.32725      0.72084         0.006703      0.006995     -0.000890
      2.30320      1.71512      0.71957         0.006972     -0.007299     -0.000857
     -1.65240      0.32767      4.09791         0.007971      0.003538     -0.008069
      0.62361      2.12546      3.12747         0.006705      0.002391     -0.002018
      0.59556     -0.08342      1.68826         0.010197     -0.001221      0.008824
      2.58892      2.12491      1.68728         0.008735      0.003215      0.006353
      2.61707     -0.08313      3.12716         0.004209      0.000293     -0.005714
     -1.12147      1.66885      4.18580        -0.016270     -0.000191     -0.002599
      2.83401      0.37407      0.62980        -0.012843      0.000607      0.007672
      0.84115      1.66853      0.63215        -0.013401     -0.002433      0.005684
      0.87142      0.37445      4.18457        -0.016199     -0.000673     -0.003799
 -----------------------------------------------------------------------------------
    total drift:                                0.001403      0.000549     -0.000006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09360196 eV

  energy  without entropy=      -97.09360196  energy(sigma->0) =      -97.09360196
  enthalpy is  TOTEN    =       -97.09355318 eV   P V=        0.00004878

 d Force = 0.5366040E-04[ 0.231E-04, 0.843E-04]  d Energy = 0.6255698E-04-0.890E-05
 d Force = 0.2156707E+00[ 0.216E+00, 0.216E+00]  d Ewald  = 0.1099008E+01-0.883E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1028


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0104: real time    0.0111
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0172: real time    0.0172
    ORTHCH:  cpu time    0.0148: real time    0.0148
    CHARGE:  cpu time    0.0695: real time    0.0696
 writing wavefunctions
     LOOP+:  cpu time 1232.3558: real time 1237.7252


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.0959
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.5205: real time   98.7913
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.6942: real time   98.9660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7805405E-03  (-0.5646723E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437639 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15457225
  Ewald energy   TEWEN  =     -1093.61997943
  -Hartree energ DENC   =      -717.48668613
  -exchange      EXHF   =        92.48965860
  -V(xc)+E(xc)   XCENC  =       120.81180218
  PAW double counting   =      3695.88071901    -3705.58290224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.82099876
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12595490 eV

  energy without entropy =      -95.12595490  energy(sigma->0) =      -95.12595490
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.0974
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   98.3389: real time   98.7891
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0695: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.5099: real time   98.9605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4052923E-03  (-0.2380062E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437970 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15457225
  Ewald energy   TEWEN  =     -1093.61997943
  -Hartree energ DENC   =      -717.27004774
  -exchange      EXHF   =        92.48520152
  -V(xc)+E(xc)   XCENC  =       120.80591316
  PAW double counting   =      3695.50366706    -3705.20493690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.02860974
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12636019 eV

  energy without entropy =      -95.12636019  energy(sigma->0) =      -95.12636019
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0968
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   98.2518: real time   98.6665
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4228: real time   98.8381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1518952E-03  (-0.6543018E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4439372 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15457225
  Ewald energy   TEWEN  =     -1093.61997943
  -Hartree energ DENC   =      -717.18645556
  -exchange      EXHF   =        92.48393280
  -V(xc)+E(xc)   XCENC  =       120.80426634
  PAW double counting   =      3695.00402785    -3704.70533914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.10939682
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12651208 eV

  energy without entropy =      -95.12651208  energy(sigma->0) =      -95.12651208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.3506: real time   98.6304
    CORREC:  cpu time    0.0003: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.5216: real time   98.8018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3894851E-04  (-0.1623759E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4440194 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15457225
  Ewald energy   TEWEN  =     -1093.61997943
  -Hartree energ DENC   =      -717.21602807
  -exchange      EXHF   =        92.48491640
  -V(xc)+E(xc)   XCENC  =       120.80565059
  PAW double counting   =      3694.67580257    -3704.37767981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.08166515
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12655103 eV

  energy without entropy =      -95.12655103  energy(sigma->0) =      -95.12655103
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   97.9855: real time   98.5835
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.1567: real time   98.7552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8400004E-05  (-0.5862490E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4440238 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15457225
  Ewald energy   TEWEN  =     -1093.61997943
  -Hartree energ DENC   =      -717.25094123
  -exchange      EXHF   =        92.48560674
  -V(xc)+E(xc)   XCENC  =       120.80668966
  PAW double counting   =      3694.58557006    -3704.28779345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.04814364
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12655943 eV

  energy without entropy =      -95.12655943  energy(sigma->0) =      -95.12655943
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.3004: real time   98.5561
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0693: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.4710: real time   98.7272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3720629E-05  (-0.3997135E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4440045 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15457225
  Ewald energy   TEWEN  =     -1093.61997943
  -Hartree energ DENC   =      -717.25557394
  -exchange      EXHF   =        92.48543371
  -V(xc)+E(xc)   XCENC  =       120.80657688
  PAW double counting   =      3694.63628964    -3704.33852364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.04321825
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12656315 eV

  energy without entropy =      -95.12656315  energy(sigma->0) =      -95.12656315
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.0973
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   98.4533: real time   98.9090
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.6244: real time   99.0807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2772566E-05  (-0.1982921E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4440034 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15457225
  Ewald energy   TEWEN  =     -1093.61997943
  -Hartree energ DENC   =      -717.24560632
  -exchange      EXHF   =        92.48502680
  -V(xc)+E(xc)   XCENC  =       120.80609454
  PAW double counting   =      3694.68776031    -3704.38989779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.05239591
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12656593 eV

  energy without entropy =      -95.12656593  energy(sigma->0) =      -95.12656593
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   98.3432: real time   98.7648
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.5143: real time   98.9363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1380510E-05  (-0.8261373E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4440143 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15457225
  Ewald energy   TEWEN  =     -1093.61997943
  -Hartree energ DENC   =      -717.24147215
  -exchange      EXHF   =        92.48490613
  -V(xc)+E(xc)   XCENC  =       120.80593904
  PAW double counting   =      3694.69091203    -3704.39302875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.05627605
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12656731 eV

  energy without entropy =      -95.12656731  energy(sigma->0) =      -95.12656731
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.2772: real time   98.5705
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   97.7774: real time   98.3449
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time  196.2255: real time  197.0869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5878269E-06  (-0.3299446E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4440223 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15457225
  Ewald energy   TEWEN  =     -1093.61997943
  -Hartree energ DENC   =      -717.24347271
  -exchange      EXHF   =        92.48504014
  -V(xc)+E(xc)   XCENC  =       120.80602492
  PAW double counting   =      3694.68027201    -3704.38242155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.05440346
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12656789 eV

  energy without entropy =      -95.12656789  energy(sigma->0) =      -95.12656789
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8896


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8871       2 -48.8876       3 -48.8874       4 -48.8873       5 -30.2334
       6 -30.2322       7 -30.2322       8 -30.2346       9 -60.7325      10 -60.7319
      11 -60.7324      12 -60.7319
 
 
 
 E-fermi :   3.4870     XC(G=0):  -8.4604     alpha+bet :-10.9905


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8278      2.00000
      2     -16.0624      2.00000
      3     -15.3512      2.00000
      4     -15.1502      2.00000
      5     -11.6820      2.00000
      6      -9.9465      2.00000
      7      -9.2034      2.00000
      8      -7.5287      2.00000
      9      -7.1680      2.00000
     10      -6.1970      2.00000
     11      -5.5228      2.00000
     12      -4.8319      2.00000
     13      -4.2581      2.00000
     14      -3.4988      2.00000
     15      -2.1564      2.00000
     16      -1.3457      2.00000
     17       1.3439      2.00000
     18       2.1754      2.00000
     19       3.0192      2.00000
     20       3.1310      2.00000
     21      10.4180      0.00000
     22      11.0825      0.00000
     23      11.2754      0.00000
     24      12.4061      0.00000
     25      12.9327      0.00000
     26      12.9499      0.00000
     27      14.3018      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3626      2.00000
      2     -16.8926      2.00000
      3     -15.7711      2.00000
      4     -15.1726      2.00000
      5     -11.1344      2.00000
      6     -10.5430      2.00000
      7      -9.5000      2.00000
      8      -7.0631      2.00000
      9      -6.5511      2.00000
     10      -5.0126      2.00000
     11      -4.8316      2.00000
     12      -4.3408      2.00000
     13      -4.1105      2.00000
     14      -3.6530      2.00000
     15      -2.9015      2.00000
     16      -2.0654      2.00000
     17       1.6319      2.00000
     18       1.6380      2.00000
     19       2.2968      2.00000
     20       2.6941      2.00000
     21      10.6387      0.00000
     22      11.9236      0.00000
     23      12.2554      0.00000
     24      12.3523      0.00000
     25      13.1963      0.00000
     26      13.2443      0.00000
     27      13.7457      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.0003      2.00000
      2     -18.9999      2.00000
      3     -15.1829      2.00000
      4     -15.1818      2.00000
      5     -11.7735      2.00000
      6     -11.7717      2.00000
      7      -6.7013      2.00000
      8      -6.6999      2.00000
      9      -5.9200      2.00000
     10      -5.9193      2.00000
     11      -4.7557      2.00000
     12      -4.7553      2.00000
     13      -3.0790      2.00000
     14      -3.0780      2.00000
     15      -2.8514      2.00000
     16      -2.8511      2.00000
     17       1.1239      2.00000
     18       1.1272      2.00000
     19       2.1014      2.00000
     20       2.1022      2.00000
     21      11.4588      0.00000
     22      11.4595      0.00000
     23      11.8491      0.00000
     24      11.8500      0.00000
     25      13.5724      0.00000
     26      13.5725      0.00000
     27      13.9963      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4535      2.00000
      2     -17.7029      2.00000
      3     -14.8705      2.00000
      4     -14.1567      2.00000
      5     -11.5757      2.00000
      6     -11.1585      2.00000
      7      -7.8353      2.00000
      8      -7.6411      2.00000
      9      -7.5309      2.00000
     10      -6.4674      2.00000
     11      -5.4767      2.00000
     12      -3.9684      2.00000
     13      -3.8223      2.00000
     14      -2.9899      2.00000
     15      -2.9002      2.00000
     16      -1.3376      2.00000
     17       1.0248      2.00000
     18       2.0409      2.00000
     19       2.5448      2.00000
     20       2.7721      2.00000
     21       9.8044      0.00000
     22      11.1867      0.00000
     23      12.0281      0.00000
     24      12.3599      0.00000
     25      12.6580      0.00000
     26      13.2781      0.00000
     27      13.6408      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9795      2.00000
      2     -17.3222      2.00000
      3     -16.5855      2.00000
      4     -14.7513      2.00000
      5     -11.5488      2.00000
      6      -9.6772      2.00000
      7      -9.0406      2.00000
      8      -6.9414      2.00000
      9      -6.4232      2.00000
     10      -5.7037      2.00000
     11      -5.4647      2.00000
     12      -3.8839      2.00000
     13      -3.7222      2.00000
     14      -3.0765      2.00000
     15      -2.8056      2.00000
     16      -1.8483      2.00000
     17       0.9702      2.00000
     18       1.5642      2.00000
     19       1.6951      2.00000
     20       2.5299      2.00000
     21      10.2691      0.00000
     22      11.4040      0.00000
     23      12.0574      0.00000
     24      12.6823      0.00000
     25      12.8983      0.00000
     26      13.4523      0.00000
     27      13.9039      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6682      2.00000
      2     -18.6299      2.00000
      3     -16.2006      2.00000
      4     -16.1581      2.00000
      5     -10.8245      2.00000
      6     -10.6825      2.00000
      7      -7.6048      2.00000
      8      -7.4441      2.00000
      9      -5.4164      2.00000
     10      -5.1182      2.00000
     11      -4.5632      2.00000
     12      -4.3721      2.00000
     13      -3.1122      2.00000
     14      -3.0731      2.00000
     15      -2.9790      2.00000
     16      -2.8307      2.00000
     17       0.8187      2.00000
     18       1.2025      2.00000
     19       1.2709      2.00000
     20       1.9329      2.00000
     21      11.1525      0.00000
     22      11.2430      0.00000
     23      11.9004      0.00000
     24      12.2417      0.00000
     25      13.2016      0.00000
     26      13.6649      0.00000
     27      14.2255      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0085      2.00000
      2     -17.2860      2.00000
      3     -16.5621      2.00000
      4     -14.7500      2.00000
      5     -11.4682      2.00000
      6      -9.7421      2.00000
      7      -9.0949      2.00000
      8      -7.0819      2.00000
      9      -6.2619      2.00000
     10      -5.7685      2.00000
     11      -5.3983      2.00000
     12      -3.9717      2.00000
     13      -3.7565      2.00000
     14      -3.2563      2.00000
     15      -2.7986      2.00000
     16      -1.8958      2.00000
     17       1.3698      2.00000
     18       1.6682      2.00000
     19       2.0177      2.00000
     20       2.1208      2.00000
     21       9.9989      0.00000
     22      11.7996      0.00000
     23      11.9618      0.00000
     24      12.9391      0.00000
     25      12.9857      0.00000
     26      13.6216      0.00000
     27      13.9197      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3913      2.00000
      2     -19.3425      2.00000
      3     -14.2055      2.00000
      4     -14.1812      2.00000
      5     -11.5346      2.00000
      6     -11.5102      2.00000
      7      -8.2892      2.00000
      8      -8.1052      2.00000
      9      -6.1487      2.00000
     10      -5.9341      2.00000
     11      -4.9291      2.00000
     12      -4.8634      2.00000
     13      -3.7655      2.00000
     14      -3.1237      2.00000
     15      -1.9471      2.00000
     16      -1.7211      2.00000
     17       1.0611      2.00000
     18       1.3707      2.00000
     19       2.0601      2.00000
     20       2.4161      2.00000
     21      10.3387      0.00000
     22      11.4221      0.00000
     23      12.1283      0.00000
     24      12.2665      0.00000
     25      12.7724      0.00000
     26      13.0915      0.00000
     27      14.3249      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9535      2.00000
      2     -18.8987      2.00000
      3     -15.7118      2.00000
      4     -15.6750      2.00000
      5     -10.6625      2.00000
      6     -10.4743      2.00000
      7      -7.3946      2.00000
      8      -7.2735      2.00000
      9      -6.6951      2.00000
     10      -6.6073      2.00000
     11      -4.5745      2.00000
     12      -4.3486      2.00000
     13      -3.5547      2.00000
     14      -2.9812      2.00000
     15      -2.0283      2.00000
     16      -1.9731      2.00000
     17       0.8079      2.00000
     18       1.0347      2.00000
     19       1.4379      2.00000
     20       2.0979      2.00000
     21      10.6821      0.00000
     22      11.2315      0.00000
     23      11.6800      0.00000
     24      12.5385      0.00000
     25      13.1138      0.00000
     26      13.5478      0.00000
     27      14.1222      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6684      2.00000
      2     -17.6676      2.00000
      3     -17.6133      2.00000
      4     -17.6128      2.00000
      5      -9.2464      2.00000
      6      -9.2385      2.00000
      7      -8.9587      2.00000
      8      -8.9518      2.00000
      9      -4.3233      2.00000
     10      -4.3183      2.00000
     11      -4.1714      2.00000
     12      -4.1682      2.00000
     13      -3.2078      2.00000
     14      -3.1949      2.00000
     15      -3.1432      2.00000
     16      -3.1305      2.00000
     17       0.4913      2.00000
     18       0.4986      2.00000
     19       1.3180      2.00000
     20       1.3240      2.00000
     21      11.6827      0.00000
     22      11.6921      0.00000
     23      12.1599      0.00000
     24      12.1645      0.00000
     25      13.1985      0.00000
     26      13.2234      0.00000
     27      13.6523      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7978      2.00000
      2     -16.1385      2.00000
      3     -15.3703      2.00000
      4     -15.1695      2.00000
      5     -11.6819      2.00000
      6      -9.8893      2.00000
      7      -9.3636      2.00000
      8      -7.6988      2.00000
      9      -6.7249      2.00000
     10      -6.1608      2.00000
     11      -5.2987      2.00000
     12      -5.0730      2.00000
     13      -3.8658      2.00000
     14      -3.4670      2.00000
     15      -2.2266      2.00000
     16      -1.3976      2.00000
     17       1.0413      2.00000
     18       2.1276      2.00000
     19       2.6094      2.00000
     20       3.4136      2.00000
     21      10.4414      0.00000
     22      10.7742      0.00000
     23      11.1567      0.00000
     24      11.4065      0.00000
     25      12.4681      0.00000
     26      12.8912      0.00000
     27      15.0780      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3207      2.00000
      2     -16.9252      2.00000
      3     -15.8674      2.00000
      4     -15.1874      2.00000
      5     -11.0459      2.00000
      6     -10.6052      2.00000
      7      -9.4718      2.00000
      8      -7.3780      2.00000
      9      -6.1306      2.00000
     10      -4.8827      2.00000
     11      -4.7374      2.00000
     12      -4.2546      2.00000
     13      -3.9217      2.00000
     14      -3.8110      2.00000
     15      -2.9673      2.00000
     16      -1.8014      2.00000
     17       1.0621      2.00000
     18       1.6328      2.00000
     19       1.7821      2.00000
     20       3.0864      2.00000
     21      10.4538      0.00000
     22      11.1291      0.00000
     23      12.0872      0.00000
     24      12.4437      0.00000
     25      12.8785      0.00000
     26      12.9439      0.00000
     27      14.2155      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0264      2.00000
      2     -18.9720      2.00000
      3     -15.2166      2.00000
      4     -15.1514      2.00000
      5     -11.8137      2.00000
      6     -11.7331      2.00000
      7      -6.7014      2.00000
      8      -6.6612      2.00000
      9      -6.1933      2.00000
     10      -5.5913      2.00000
     11      -5.0047      2.00000
     12      -4.5893      2.00000
     13      -3.0797      2.00000
     14      -3.0741      2.00000
     15      -2.9034      2.00000
     16      -2.8007      2.00000
     17       0.8378      2.00000
     18       1.5748      2.00000
     19       1.5976      2.00000
     20       2.4995      2.00000
     21      10.8794      0.00000
     22      11.7883      0.00000
     23      11.7903      0.00000
     24      11.9935      0.00000
     25      13.4784      0.00000
     26      13.6085      0.00000
     27      13.8377      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3621      2.00000
      2     -16.8916      2.00000
      3     -15.7722      2.00000
      4     -15.1732      2.00000
      5     -11.1378      2.00000
      6     -10.5455      2.00000
      7      -9.4996      2.00000
      8      -7.0694      2.00000
      9      -6.5415      2.00000
     10      -5.0008      2.00000
     11      -4.8381      2.00000
     12      -4.3338      2.00000
     13      -4.1154      2.00000
     14      -3.6537      2.00000
     15      -2.8994      2.00000
     16      -2.0634      2.00000
     17       1.6333      2.00000
     18       1.6353      2.00000
     19       2.3125      2.00000
     20       2.6796      2.00000
     21      10.6386      0.00000
     22      11.9069      0.00000
     23      12.2354      0.00000
     24      12.3548      0.00000
     25      13.1939      0.00000
     26      13.2344      0.00000
     27      13.7250      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4103      2.00000
      2     -17.7579      2.00000
      3     -14.8958      2.00000
      4     -14.2200      2.00000
      5     -11.5503      2.00000
      6     -11.2329      2.00000
      7      -7.8230      2.00000
      8      -7.5368      2.00000
      9      -7.3890      2.00000
     10      -6.6531      2.00000
     11      -4.9157      2.00000
     12      -4.0200      2.00000
     13      -3.7940      2.00000
     14      -3.1021      2.00000
     15      -2.8873      2.00000
     16      -1.2870      2.00000
     17       0.7059      2.00000
     18       1.9369      2.00000
     19       2.1326      2.00000
     20       3.1266      2.00000
     21      10.2159      0.00000
     22      10.8911      0.00000
     23      11.4085      0.00000
     24      11.8212      0.00000
     25      12.3721      0.00000
     26      13.1673      0.00000
     27      14.3575      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9491      2.00000
      2     -17.3598      2.00000
      3     -16.6069      2.00000
      4     -14.7556      2.00000
      5     -11.6293      2.00000
      6      -9.6128      2.00000
      7      -8.9875      2.00000
      8      -6.6670      2.00000
      9      -6.6554      2.00000
     10      -5.6701      2.00000
     11      -5.5537      2.00000
     12      -3.7473      2.00000
     13      -3.7201      2.00000
     14      -2.9003      2.00000
     15      -2.8347      2.00000
     16      -1.7912      2.00000
     17       0.6068      2.00000
     18       1.2571      2.00000
     19       1.7582      2.00000
     20       2.7978      2.00000
     21      10.4533      0.00000
     22      11.4393      0.00000
     23      11.6206      0.00000
     24      12.1583      0.00000
     25      13.0533      0.00000
     26      13.2042      0.00000
     27      13.9607      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6674      2.00000
      2     -18.6290      2.00000
      3     -16.2016      2.00000
      4     -16.1592      2.00000
      5     -10.8287      2.00000
      6     -10.6868      2.00000
      7      -7.5970      2.00000
      8      -7.4358      2.00000
      9      -5.4243      2.00000
     10      -5.1313      2.00000
     11      -4.5562      2.00000
     12      -4.3700      2.00000
     13      -3.1109      2.00000
     14      -3.0711      2.00000
     15      -2.9733      2.00000
     16      -2.8233      2.00000
     17       0.8271      2.00000
     18       1.1985      2.00000
     19       1.2709      2.00000
     20       1.9200      2.00000
     21      11.1456      0.00000
     22      11.2457      0.00000
     23      11.9047      0.00000
     24      12.2484      0.00000
     25      13.1849      0.00000
     26      13.6689      0.00000
     27      14.2273      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9789      2.00000
      2     -17.3230      2.00000
      3     -16.5840      2.00000
      4     -14.7527      2.00000
      5     -11.5529      2.00000
      6      -9.6752      2.00000
      7      -9.0470      2.00000
      8      -6.9355      2.00000
      9      -6.4260      2.00000
     10      -5.6915      2.00000
     11      -5.4659      2.00000
     12      -3.8806      2.00000
     13      -3.7306      2.00000
     14      -3.0719      2.00000
     15      -2.8049      2.00000
     16      -1.8438      2.00000
     17       0.9631      2.00000
     18       1.5671      2.00000
     19       1.7127      2.00000
     20       2.5112      2.00000
     21      10.2746      0.00000
     22      11.3949      0.00000
     23      12.0505      0.00000
     24      12.6728      0.00000
     25      12.8833      0.00000
     26      13.4756      0.00000
     27      13.9030      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3986      2.00000
      2     -19.3349      2.00000
      3     -14.2005      2.00000
      4     -14.1871      2.00000
      5     -11.6039      2.00000
      6     -11.4406      2.00000
      7      -8.3016      2.00000
      8      -8.0727      2.00000
      9      -6.1225      2.00000
     10      -5.9964      2.00000
     11      -4.9842      2.00000
     12      -4.7711      2.00000
     13      -3.8113      2.00000
     14      -3.1295      2.00000
     15      -1.9952      2.00000
     16      -1.6556      2.00000
     17       1.2581      2.00000
     18       1.3022      2.00000
     19       1.8088      2.00000
     20       2.5818      2.00000
     21      10.2700      0.00000
     22      11.6172      0.00000
     23      11.8449      0.00000
     24      12.3695      0.00000
     25      12.5052      0.00000
     26      13.3702      0.00000
     27      14.0564      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9538      2.00000
      2     -18.8984      2.00000
      3     -15.7115      2.00000
      4     -15.6753      2.00000
      5     -10.6654      2.00000
      6     -10.4714      2.00000
      7      -7.3892      2.00000
      8      -7.2790      2.00000
      9      -6.6942      2.00000
     10      -6.6084      2.00000
     11      -4.5771      2.00000
     12      -4.3429      2.00000
     13      -3.5608      2.00000
     14      -2.9782      2.00000
     15      -2.0254      2.00000
     16      -1.9758      2.00000
     17       0.8034      2.00000
     18       1.0416      2.00000
     19       1.4451      2.00000
     20       2.0884      2.00000
     21      10.6810      0.00000
     22      11.2368      0.00000
     23      11.6731      0.00000
     24      12.5413      0.00000
     25      13.1071      0.00000
     26      13.5515      0.00000
     27      14.1321      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6624      2.00000
      2     -17.6619      2.00000
      3     -17.6193      2.00000
      4     -17.6189      2.00000
      5      -9.1308      2.00000
      6      -9.1301      2.00000
      7      -9.0746      2.00000
      8      -9.0741      2.00000
      9      -4.3185      2.00000
     10      -4.3182      2.00000
     11      -4.1679      2.00000
     12      -4.1677      2.00000
     13      -3.1782      2.00000
     14      -3.1775      2.00000
     15      -3.1573      2.00000
     16      -3.1567      2.00000
     17       0.7577      2.00000
     18       0.7586      2.00000
     19       1.0267      2.00000
     20       1.0274      2.00000
     21      11.7835      0.00000
     22      11.7844      0.00000
     23      12.1646      0.00000
     24      12.1656      0.00000
     25      13.3823      0.00000
     26      13.3831      0.00000
     27      13.5317      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9536      2.00000
      2     -18.8986      2.00000
      3     -15.7115      2.00000
      4     -15.6752      2.00000
      5     -10.6654      2.00000
      6     -10.4712      2.00000
      7      -7.3895      2.00000
      8      -7.2788      2.00000
      9      -6.6940      2.00000
     10      -6.6086      2.00000
     11      -4.5775      2.00000
     12      -4.3426      2.00000
     13      -3.5610      2.00000
     14      -2.9785      2.00000
     15      -2.0258      2.00000
     16      -1.9752      2.00000
     17       0.8033      2.00000
     18       1.0416      2.00000
     19       1.4457      2.00000
     20       2.0879      2.00000
     21      10.6816      0.00000
     22      11.2367      0.00000
     23      11.6729      0.00000
     24      12.5419      0.00000
     25      13.1079      0.00000
     26      13.5508      0.00000
     27      14.1272      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4535      2.00000
      2     -17.7029      2.00000
      3     -14.8705      2.00000
      4     -14.1568      2.00000
      5     -11.5757      2.00000
      6     -11.1585      2.00000
      7      -7.8358      2.00000
      8      -7.6411      2.00000
      9      -7.5306      2.00000
     10      -6.4674      2.00000
     11      -5.4764      2.00000
     12      -3.9684      2.00000
     13      -3.8223      2.00000
     14      -2.9901      2.00000
     15      -2.8999      2.00000
     16      -1.3375      2.00000
     17       1.0250      2.00000
     18       2.0407      2.00000
     19       2.5447      2.00000
     20       2.7720      2.00000
     21       9.8045      0.00000
     22      11.1867      0.00000
     23      12.0287      0.00000
     24      12.3594      0.00000
     25      12.6583      0.00000
     26      13.2763      0.00000
     27      13.6407      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9795      2.00000
      2     -17.3221      2.00000
      3     -16.5855      2.00000
      4     -14.7513      2.00000
      5     -11.5491      2.00000
      6      -9.6773      2.00000
      7      -9.0400      2.00000
      8      -6.9413      2.00000
      9      -6.4231      2.00000
     10      -5.7037      2.00000
     11      -5.4651      2.00000
     12      -3.8843      2.00000
     13      -3.7223      2.00000
     14      -3.0759      2.00000
     15      -2.8059      2.00000
     16      -1.8477      2.00000
     17       0.9712      2.00000
     18       1.5634      2.00000
     19       1.6955      2.00000
     20       2.5293      2.00000
     21      10.2694      0.00000
     22      11.4041      0.00000
     23      12.0574      0.00000
     24      12.6824      0.00000
     25      12.8977      0.00000
     26      13.4516      0.00000
     27      13.9020      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6682      2.00000
      2     -18.6299      2.00000
      3     -16.2006      2.00000
      4     -16.1581      2.00000
      5     -10.8250      2.00000
      6     -10.6819      2.00000
      7      -7.6042      2.00000
      8      -7.4448      2.00000
      9      -5.4166      2.00000
     10      -5.1181      2.00000
     11      -4.5634      2.00000
     12      -4.3719      2.00000
     13      -3.1120      2.00000
     14      -3.0727      2.00000
     15      -2.9789      2.00000
     16      -2.8314      2.00000
     17       0.8191      2.00000
     18       1.2024      2.00000
     19       1.2714      2.00000
     20       1.9321      2.00000
     21      11.1523      0.00000
     22      11.2428      0.00000
     23      11.9005      0.00000
     24      12.2420      0.00000
     25      13.2024      0.00000
     26      13.6651      0.00000
     27      14.2248      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0085      2.00000
      2     -17.2860      2.00000
      3     -16.5621      2.00000
      4     -14.7500      2.00000
      5     -11.4679      2.00000
      6      -9.7421      2.00000
      7      -9.0954      2.00000
      8      -7.0820      2.00000
      9      -6.2622      2.00000
     10      -5.7686      2.00000
     11      -5.3974      2.00000
     12      -3.9706      2.00000
     13      -3.7564      2.00000
     14      -3.2569      2.00000
     15      -2.7989      2.00000
     16      -1.8961      2.00000
     17       1.3693      2.00000
     18       1.6687      2.00000
     19       2.0181      2.00000
     20       2.1204      2.00000
     21       9.9986      0.00000
     22      11.7991      0.00000
     23      11.9616      0.00000
     24      12.9398      0.00000
     25      12.9871      0.00000
     26      13.6216      0.00000
     27      13.9203      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7670      2.00000
      2     -16.2149      2.00000
      3     -15.3891      2.00000
      4     -15.1885      2.00000
      5     -11.6822      2.00000
      6      -9.8317      2.00000
      7      -9.4998      2.00000
      8      -7.7614      2.00000
      9      -6.3846      2.00000
     10      -6.1232      2.00000
     11      -5.2455      2.00000
     12      -5.0407      2.00000
     13      -3.5830      2.00000
     14      -3.4293      2.00000
     15      -2.3423      2.00000
     16      -1.4541      2.00000
     17       0.7869      2.00000
     18       2.1812      2.00000
     19       2.4023      2.00000
     20       3.3705      2.00000
     21      10.2920      0.00000
     22      10.5132      0.00000
     23      10.8401      0.00000
     24      11.3505      0.00000
     25      11.9165      0.00000
     26      12.8139      0.00000
     27      15.4364      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3203      2.00000
      2     -16.9241      2.00000
      3     -15.8685      2.00000
      4     -15.1880      2.00000
      5     -11.0494      2.00000
      6     -10.6076      2.00000
      7      -9.4714      2.00000
      8      -7.3797      2.00000
      9      -6.1257      2.00000
     10      -4.8766      2.00000
     11      -4.7353      2.00000
     12      -4.2460      2.00000
     13      -3.9306      2.00000
     14      -3.8134      2.00000
     15      -2.9645      2.00000
     16      -1.7996      2.00000
     17       1.0574      2.00000
     18       1.6476      2.00000
     19       1.7850      2.00000
     20       3.0726      2.00000
     21      10.4472      0.00000
     22      11.1245      0.00000
     23      12.0807      0.00000
     24      12.4349      0.00000
     25      12.8717      0.00000
     26      12.9431      0.00000
     27      14.1960      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.9991      2.00000
      2     -18.9986      2.00000
      3     -15.1848      2.00000
      4     -15.1837      2.00000
      5     -11.7775      2.00000
      6     -11.7758      2.00000
      7      -6.6888      2.00000
      8      -6.6870      2.00000
      9      -5.9357      2.00000
     10      -5.9347      2.00000
     11      -4.7480      2.00000
     12      -4.7476      2.00000
     13      -3.0683      2.00000
     14      -3.0675      2.00000
     15      -2.8537      2.00000
     16      -2.8531      2.00000
     17       1.1383      2.00000
     18       1.1419      2.00000
     19       2.0844      2.00000
     20       2.0850      2.00000
     21      11.4390      0.00000
     22      11.4408      0.00000
     23      11.8461      0.00000
     24      11.8474      0.00000
     25      13.5622      0.00000
     26      13.5628      0.00000
     27      13.9873      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4103      2.00000
      2     -17.7579      2.00000
      3     -14.8958      2.00000
      4     -14.2200      2.00000
      5     -11.5503      2.00000
      6     -11.2329      2.00000
      7      -7.8233      2.00000
      8      -7.5370      2.00000
      9      -7.3887      2.00000
     10      -6.6531      2.00000
     11      -4.9154      2.00000
     12      -4.0198      2.00000
     13      -3.7942      2.00000
     14      -3.1021      2.00000
     15      -2.8872      2.00000
     16      -1.2868      2.00000
     17       0.7061      2.00000
     18       1.9366      2.00000
     19       2.1327      2.00000
     20       3.1264      2.00000
     21      10.2158      0.00000
     22      10.8906      0.00000
     23      11.4086      0.00000
     24      11.8221      0.00000
     25      12.3717      0.00000
     26      13.1672      0.00000
     27      14.3560      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9789      2.00000
      2     -17.3230      2.00000
      3     -16.5840      2.00000
      4     -14.7528      2.00000
      5     -11.5527      2.00000
      6      -9.6752      2.00000
      7      -9.0476      2.00000
      8      -6.9357      2.00000
      9      -6.4262      2.00000
     10      -5.6917      2.00000
     11      -5.4649      2.00000
     12      -3.8796      2.00000
     13      -3.7305      2.00000
     14      -3.0715      2.00000
     15      -2.8057      2.00000
     16      -1.8443      2.00000
     17       0.9629      2.00000
     18       1.5675      2.00000
     19       1.7122      2.00000
     20       2.5113      2.00000
     21      10.2744      0.00000
     22      11.3945      0.00000
     23      12.0508      0.00000
     24      12.6736      0.00000
     25      12.8837      0.00000
     26      13.4749      0.00000
     27      13.9035      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6674      2.00000
      2     -18.6290      2.00000
      3     -16.2017      2.00000
      4     -16.1591      2.00000
      5     -10.8291      2.00000
      6     -10.6864      2.00000
      7      -7.5966      2.00000
      8      -7.4362      2.00000
      9      -5.4243      2.00000
     10      -5.1313      2.00000
     11      -4.5563      2.00000
     12      -4.3698      2.00000
     13      -3.1105      2.00000
     14      -3.0707      2.00000
     15      -2.9736      2.00000
     16      -2.8238      2.00000
     17       0.8273      2.00000
     18       1.1996      2.00000
     19       1.2700      2.00000
     20       1.9196      2.00000
     21      11.1452      0.00000
     22      11.2457      0.00000
     23      11.9050      0.00000
     24      12.2488      0.00000
     25      13.1851      0.00000
     26      13.6691      0.00000
     27      14.2281      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9491      2.00000
      2     -17.3597      2.00000
      3     -16.6069      2.00000
      4     -14.7556      2.00000
      5     -11.6295      2.00000
      6      -9.6128      2.00000
      7      -8.9869      2.00000
      8      -6.6668      2.00000
      9      -6.6553      2.00000
     10      -5.6700      2.00000
     11      -5.5544      2.00000
     12      -3.7478      2.00000
     13      -3.7202      2.00000
     14      -2.9003      2.00000
     15      -2.8348      2.00000
     16      -1.7906      2.00000
     17       0.6075      2.00000
     18       1.2569      2.00000
     19       1.7581      2.00000
     20       2.7973      2.00000
     21      10.4542      0.00000
     22      11.4384      0.00000
     23      11.6205      0.00000
     24      12.1584      0.00000
     25      13.0525      0.00000
     26      13.2041      0.00000
     27      13.9616      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3915      2.00000
      2     -19.3423      2.00000
      3     -14.2057      2.00000
      4     -14.1811      2.00000
      5     -11.5340      2.00000
      6     -11.5109      2.00000
      7      -8.2901      2.00000
      8      -8.1046      2.00000
      9      -6.1484      2.00000
     10      -5.9342      2.00000
     11      -4.9290      2.00000
     12      -4.8634      2.00000
     13      -3.7648      2.00000
     14      -3.1244      2.00000
     15      -1.9457      2.00000
     16      -1.7221      2.00000
     17       1.0619      2.00000
     18       1.3701      2.00000
     19       2.0594      2.00000
     20       2.4163      2.00000
     21      10.3385      0.00000
     22      11.4213      0.00000
     23      12.1278      0.00000
     24      12.2673      0.00000
     25      12.7731      0.00000
     26      13.0904      0.00000
     27      14.3244      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9536      2.00000
      2     -18.8986      2.00000
      3     -15.7117      2.00000
      4     -15.6751      2.00000
      5     -10.6627      2.00000
      6     -10.4743      2.00000
      7      -7.3945      2.00000
      8      -7.2736      2.00000
      9      -6.6948      2.00000
     10      -6.6073      2.00000
     11      -4.5749      2.00000
     12      -4.3480      2.00000
     13      -3.5543      2.00000
     14      -2.9818      2.00000
     15      -2.0279      2.00000
     16      -1.9733      2.00000
     17       0.8089      2.00000
     18       1.0341      2.00000
     19       1.4381      2.00000
     20       2.0972      2.00000
     21      10.6824      0.00000
     22      11.2314      0.00000
     23      11.6799      0.00000
     24      12.5392      0.00000
     25      13.1147      0.00000
     26      13.5463      0.00000
     27      14.1223      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6684      2.00000
      2     -17.6676      2.00000
      3     -17.6132      2.00000
      4     -17.6129      2.00000
      5      -9.2461      2.00000
      6      -9.2390      2.00000
      7      -8.9583      2.00000
      8      -8.9521      2.00000
      9      -4.3230      2.00000
     10      -4.3177      2.00000
     11      -4.1721      2.00000
     12      -4.1689      2.00000
     13      -3.2077      2.00000
     14      -3.1947      2.00000
     15      -3.1434      2.00000
     16      -3.1303      2.00000
     17       0.4925      2.00000
     18       0.4992      2.00000
     19       1.3172      2.00000
     20       1.3229      2.00000
     21      11.6822      0.00000
     22      11.6926      0.00000
     23      12.1606      0.00000
     24      12.1641      0.00000
     25      13.1983      0.00000
     26      13.2230      0.00000
     27      13.6623      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.602  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.943  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.750   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.744   0.001
 -0.002  -0.003   0.001  -0.000  -3.948  -0.002   0.001   7.752
  0.008   0.010   7.750   0.003  -0.002 -17.321  -0.007   0.003
 -0.017  -0.022   0.003   7.744   0.001  -0.007 -17.307  -0.004
  0.006   0.008  -0.002   0.001   7.752   0.003  -0.004 -17.324
 total augmentation occupancy for first ion, spin component:           1
  7.311  -3.231  -0.095   0.084  -0.006  -0.025   0.032  -0.007
 -3.231   1.523   0.097  -0.135   0.035   0.017  -0.024   0.006
 -0.095   0.097   1.527  -0.077   0.011   0.139   0.004  -0.003
  0.084  -0.135  -0.077   1.627  -0.055   0.004   0.130   0.002
 -0.006   0.035   0.011  -0.055   1.491  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0034
    FORHF :  cpu time  150.0287: real time  150.6025
    FORNL :  cpu time    0.0433: real time    0.0434
    STRESS:  cpu time    0.1161: real time    0.1164
    FORCOR:  cpu time    0.0978: real time    0.0981
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96706

 E6    (eV) :    -1.0401
 E8    (eV) :    -0.9270
 % E8        : 47.13
    FORVDW:  cpu time    0.1441: real time    0.1449

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.15457    91.15457    91.15457
  Ewald     173.65642    -1.51531 -1265.76334    -0.02959     0.05890    -1.17212
  Hartree   582.27983   481.89369  -346.92802    -0.00546     0.02891    -0.72479
  E(xc)    -131.27269  -131.47072  -132.24104    -0.00024     0.00014    -0.00020
  Local   -1280.75975 -1014.60114  1037.63349     0.02885    -0.08294     1.84220
  n-local   -71.43543   -74.55989   -83.02124    -0.00003     0.00018    -0.01018
  augment     2.50179     2.90474     4.28264     0.00015    -0.00015     0.00138
  Kinetic   672.88007   685.43394   734.26106     0.00555    -0.00456     0.05597
  Fock      -37.05474   -37.22994   -37.46763     0.00007    -0.00006     0.00018
  vdW        -1.97557    -2.00773    -1.89267    -0.00000    -0.00001    -0.00031
  -------------------------------------------------------------------------------------
  Total      -0.02550     0.00221     0.01782    -0.00070     0.00044    -0.00788
  in kB      -0.52276     0.04526     0.36543    -0.01432     0.00895    -0.16154
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.15
      direct lattice vectors                 reciprocal lattice vectors
     3.985779813  0.000071764 -0.003026073     0.250973687  0.000003714  0.107682880
    -0.000098221  4.288986984  0.000080979     0.000078827  0.233153226  0.109355516
    -1.961993972 -2.144130192  4.572842288     0.000166080 -0.000004126  0.218751695

  length of vectors
     3.985780962  4.288986986  5.418265517     0.273099605  0.257524876  0.218751758


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.653E+01 -.350E+02 0.115E+03   0.831E+01 0.375E+02 -.120E+03   -.172E+01 -.242E+01 0.490E+01
   -.677E+01 0.350E+02 -.115E+03   0.856E+01 -.375E+02 0.120E+03   -.172E+01 0.242E+01 -.489E+01
   -.673E+01 -.350E+02 -.115E+03   0.852E+01 0.375E+02 0.120E+03   -.172E+01 -.242E+01 -.489E+01
   -.654E+01 0.350E+02 0.115E+03   0.832E+01 -.375E+02 -.120E+03   -.172E+01 0.242E+01 0.489E+01
   -.970E+01 -.238E+02 0.605E+02   0.113E+02 0.262E+02 -.661E+02   -.154E+01 -.229E+01 0.541E+01
   -.987E+01 0.238E+02 -.605E+02   0.115E+02 -.262E+02 0.662E+02   -.155E+01 0.229E+01 -.540E+01
   -.987E+01 -.238E+02 -.605E+02   0.115E+02 0.262E+02 0.662E+02   -.155E+01 -.229E+01 -.540E+01
   -.972E+01 0.238E+02 0.605E+02   0.113E+02 -.262E+02 -.662E+02   -.154E+01 0.230E+01 0.540E+01
   0.123E+02 -.394E+02 0.126E+03   -.199E+02 0.504E+02 -.143E+03   0.708E+01 -.101E+02 0.162E+02
   0.121E+02 0.394E+02 -.126E+03   -.198E+02 -.504E+02 0.143E+03   0.705E+01 0.101E+02 -.162E+02
   0.121E+02 -.394E+02 -.126E+03   -.197E+02 0.504E+02 0.143E+03   0.706E+01 -.102E+02 -.162E+02
   0.123E+02 0.394E+02 0.126E+03   -.199E+02 -.504E+02 -.143E+03   0.707E+01 0.101E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.603E-02 0.622E-03   -.711E-14 0.213E-13 0.114E-12   0.152E+02 0.623E-02 -.403E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34037      1.71518      4.09521        -0.008209      0.006474     -0.001229
      0.31040      0.32761      0.72076        -0.004969     -0.009623      0.008882
      2.30333      1.71472      0.71945        -0.005097      0.008250      0.007332
     -1.65244      0.32796      4.09717        -0.008738     -0.006659     -0.001905
      0.62382      2.12549      3.12701         0.004673      0.000449     -0.001354
      0.59592     -0.08339      1.68828         0.006282      0.002911      0.000982
      2.58930      2.12494      1.68717         0.005051     -0.000758     -0.000162
      2.61725     -0.08308      3.12651         0.003034      0.001233     -0.005675
     -1.12196      1.66893      4.18510         0.002413      0.005848     -0.006856
      2.83379      0.37396      0.62998         0.001555     -0.008567      0.005214
      0.84086      1.66856      0.63226         0.001790      0.007959      0.002380
      0.87099      0.37431      4.18381         0.002214     -0.007515     -0.007609
 -----------------------------------------------------------------------------------
    total drift:                                0.004465      0.000259     -0.000280


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09362713 eV

  energy  without entropy=      -97.09362713  energy(sigma->0) =      -97.09362713
  enthalpy is  TOTEN    =       -97.09357836 eV   P V=        0.00004878

 d Force = 0.2549102E-04[-0.139E-07, 0.510E-04]  d Energy = 0.2518033E-04 0.311E-06
 d Force = 0.2218610E+00[ 0.222E+00, 0.222E+00]  d Ewald  = 0.3920111E+00-0.170E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1023: real time    0.1025


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000025  1 .order   -0.000022   -0.000046    0.000003
  (g-gl).g = 0.218E-04      g.g   = 0.193E-04  gl.gl    = 0.565E-04
 g(Force)  = 0.178E-04   g(Stress)= 0.146E-05 ortho     =-0.138E-05
 gamma     =   0.38635
 trial     =   2.47826
 opt step  =   2.33493  (harmonic =   2.33493) maximal distance =0.00034221
 next E    =   -97.093575   (d E  =  -0.00002)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0111
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0149: real time    0.0150
    CHARGE:  cpu time    0.0713: real time    0.0715
 writing wavefunctions
     LOOP+:  cpu time 1134.9716: real time 1139.5630


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.0958
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.1251: real time   98.5758
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.2985: real time   98.7500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1004531E-04  (-0.1600050E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4440438 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15403425
  Ewald energy   TEWEN  =     -1093.59731407
  -Hartree energ DENC   =      -717.25074013
  -exchange      EXHF   =        92.48489710
  -V(xc)+E(xc)   XCENC  =       120.80589758
  PAW double counting   =      3694.64619775    -3704.34839691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.06901253
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12657735 eV

  energy without entropy =      -95.12657735  energy(sigma->0) =      -95.12657735
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.3109: real time   98.5833
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.4820: real time   98.7549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1249542E-05  (-0.8222936E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4440450 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15403425
  Ewald energy   TEWEN  =     -1093.59731407
  -Hartree energ DENC   =      -717.26059354
  -exchange      EXHF   =        92.48508050
  -V(xc)+E(xc)   XCENC  =       120.80614512
  PAW double counting   =      3694.66971841    -3704.37195569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.05955320
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12657860 eV

  energy without entropy =      -95.12657860  energy(sigma->0) =      -95.12657860
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.5120: real time   98.9648
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   98.4604: real time   98.8548
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time  197.1436: real time  197.9913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5834083E-06  (-0.2900809E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4440410 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15403425
  Ewald energy   TEWEN  =     -1093.59731407
  -Hartree energ DENC   =      -717.26583634
  -exchange      EXHF   =        92.48512721
  -V(xc)+E(xc)   XCENC  =       120.80625226
  PAW double counting   =      3694.69719242    -3704.39943765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.05448835
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12657918 eV

  energy without entropy =      -95.12657918  energy(sigma->0) =      -95.12657918
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9854


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8870       2 -48.8876       3 -48.8873       4 -48.8872       5 -30.2336
       6 -30.2325       7 -30.2325       8 -30.2347       9 -60.7323      10 -60.7318
      11 -60.7323      12 -60.7318
 
 
 
 E-fermi :   3.5701     XC(G=0):  -8.4604     alpha+bet :-10.9904


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8278      2.00000
      2     -16.0623      2.00000
      3     -15.3514      2.00000
      4     -15.1501      2.00000
      5     -11.6823      2.00000
      6      -9.9461      2.00000
      7      -9.2035      2.00000
      8      -7.5289      2.00000
      9      -7.1680      2.00000
     10      -6.1971      2.00000
     11      -5.5228      2.00000
     12      -4.8321      2.00000
     13      -4.2580      2.00000
     14      -3.4988      2.00000
     15      -2.1561      2.00000
     16      -1.3461      2.00000
     17       1.3438      2.00000
     18       2.1755      2.00000
     19       3.0194      2.00000
     20       3.1309      2.00000
     21      10.4179      0.00000
     22      11.0823      0.00000
     23      11.2749      0.00000
     24      12.4062      0.00000
     25      12.9332      0.00000
     26      12.9499      0.00000
     27      14.3016      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3626      2.00000
      2     -16.8926      2.00000
      3     -15.7710      2.00000
      4     -15.1727      2.00000
      5     -11.1341      2.00000
      6     -10.5430      2.00000
      7      -9.5002      2.00000
      8      -7.0631      2.00000
      9      -6.5512      2.00000
     10      -5.0126      2.00000
     11      -4.8316      2.00000
     12      -4.3407      2.00000
     13      -4.1106      2.00000
     14      -3.6531      2.00000
     15      -2.9012      2.00000
     16      -2.0656      2.00000
     17       1.6321      2.00000
     18       1.6380      2.00000
     19       2.2969      2.00000
     20       2.6940      2.00000
     21      10.6387      0.00000
     22      11.9235      0.00000
     23      12.2555      0.00000
     24      12.3519      0.00000
     25      13.1966      0.00000
     26      13.2442      0.00000
     27      13.7457      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.0003      2.00000
      2     -18.9999      2.00000
      3     -15.1829      2.00000
      4     -15.1818      2.00000
      5     -11.7734      2.00000
      6     -11.7717      2.00000
      7      -6.7016      2.00000
      8      -6.7002      2.00000
      9      -5.9201      2.00000
     10      -5.9194      2.00000
     11      -4.7555      2.00000
     12      -4.7551      2.00000
     13      -3.0790      2.00000
     14      -3.0780      2.00000
     15      -2.8515      2.00000
     16      -2.8512      2.00000
     17       1.1241      2.00000
     18       1.1274      2.00000
     19       2.1013      2.00000
     20       2.1021      2.00000
     21      11.4588      0.00000
     22      11.4595      0.00000
     23      11.8492      0.00000
     24      11.8501      0.00000
     25      13.5723      0.00000
     26      13.5725      0.00000
     27      13.9966      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4534      2.00000
      2     -17.7029      2.00000
      3     -14.8703      2.00000
      4     -14.1567      2.00000
      5     -11.5760      2.00000
      6     -11.1584      2.00000
      7      -7.8352      2.00000
      8      -7.6410      2.00000
      9      -7.5309      2.00000
     10      -6.4674      2.00000
     11      -5.4768      2.00000
     12      -3.9684      2.00000
     13      -3.8225      2.00000
     14      -2.9898      2.00000
     15      -2.9001      2.00000
     16      -1.3378      2.00000
     17       1.0249      2.00000
     18       2.0410      2.00000
     19       2.5450      2.00000
     20       2.7721      2.00000
     21       9.8044      0.00000
     22      11.1865      0.00000
     23      12.0278      0.00000
     24      12.3597      0.00000
     25      12.6581      0.00000
     26      13.2781      0.00000
     27      13.6410      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9795      2.00000
      2     -17.3222      2.00000
      3     -16.5854      2.00000
      4     -14.7513      2.00000
      5     -11.5487      2.00000
      6      -9.6774      2.00000
      7      -9.0405      2.00000
      8      -6.9414      2.00000
      9      -6.4232      2.00000
     10      -5.7037      2.00000
     11      -5.4647      2.00000
     12      -3.8839      2.00000
     13      -3.7222      2.00000
     14      -3.0765      2.00000
     15      -2.8057      2.00000
     16      -1.8485      2.00000
     17       0.9702      2.00000
     18       1.5643      2.00000
     19       1.6953      2.00000
     20       2.5299      2.00000
     21      10.2690      0.00000
     22      11.4040      0.00000
     23      12.0575      0.00000
     24      12.6821      0.00000
     25      12.8981      0.00000
     26      13.4524      0.00000
     27      13.9038      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6682      2.00000
      2     -18.6299      2.00000
      3     -16.2005      2.00000
      4     -16.1581      2.00000
      5     -10.8244      2.00000
      6     -10.6825      2.00000
      7      -7.6049      2.00000
      8      -7.4443      2.00000
      9      -5.4165      2.00000
     10      -5.1183      2.00000
     11      -4.5632      2.00000
     12      -4.3721      2.00000
     13      -3.1122      2.00000
     14      -3.0732      2.00000
     15      -2.9791      2.00000
     16      -2.8307      2.00000
     17       0.8189      2.00000
     18       1.2026      2.00000
     19       1.2710      2.00000
     20       1.9329      2.00000
     21      11.1524      0.00000
     22      11.2429      0.00000
     23      11.9005      0.00000
     24      12.2418      0.00000
     25      13.2016      0.00000
     26      13.6649      0.00000
     27      14.2256      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0085      2.00000
      2     -17.2860      2.00000
      3     -16.5620      2.00000
      4     -14.7500      2.00000
      5     -11.4681      2.00000
      6      -9.7423      2.00000
      7      -9.0949      2.00000
      8      -7.0819      2.00000
      9      -6.2620      2.00000
     10      -5.7685      2.00000
     11      -5.3983      2.00000
     12      -3.9717      2.00000
     13      -3.7565      2.00000
     14      -3.2562      2.00000
     15      -2.7987      2.00000
     16      -1.8960      2.00000
     17       1.3698      2.00000
     18       1.6683      2.00000
     19       2.0177      2.00000
     20       2.1210      2.00000
     21       9.9988      0.00000
     22      11.7996      0.00000
     23      11.9618      0.00000
     24      12.9389      0.00000
     25      12.9857      0.00000
     26      13.6213      0.00000
     27      13.9196      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3913      2.00000
      2     -19.3425      2.00000
      3     -14.2054      2.00000
      4     -14.1812      2.00000
      5     -11.5348      2.00000
      6     -11.5104      2.00000
      7      -8.2892      2.00000
      8      -8.1052      2.00000
      9      -6.1486      2.00000
     10      -5.9341      2.00000
     11      -4.9291      2.00000
     12      -4.8634      2.00000
     13      -3.7657      2.00000
     14      -3.1239      2.00000
     15      -1.9472      2.00000
     16      -1.7212      2.00000
     17       1.0612      2.00000
     18       1.3709      2.00000
     19       2.0602      2.00000
     20       2.4161      2.00000
     21      10.3386      0.00000
     22      11.4219      0.00000
     23      12.1283      0.00000
     24      12.2662      0.00000
     25      12.7723      0.00000
     26      13.0910      0.00000
     27      14.3254      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9535      2.00000
      2     -18.8987      2.00000
      3     -15.7117      2.00000
      4     -15.6749      2.00000
      5     -10.6626      2.00000
      6     -10.4744      2.00000
      7      -7.3946      2.00000
      8      -7.2735      2.00000
      9      -6.6950      2.00000
     10      -6.6073      2.00000
     11      -4.5745      2.00000
     12      -4.3486      2.00000
     13      -3.5548      2.00000
     14      -2.9813      2.00000
     15      -2.0284      2.00000
     16      -1.9732      2.00000
     17       0.8080      2.00000
     18       1.0349      2.00000
     19       1.4380      2.00000
     20       2.0979      2.00000
     21      10.6821      0.00000
     22      11.2315      0.00000
     23      11.6802      0.00000
     24      12.5387      0.00000
     25      13.1135      0.00000
     26      13.5475      0.00000
     27      14.1222      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6683      2.00000
      2     -17.6676      2.00000
      3     -17.6133      2.00000
      4     -17.6128      2.00000
      5      -9.2464      2.00000
      6      -9.2385      2.00000
      7      -8.9587      2.00000
      8      -8.9518      2.00000
      9      -4.3233      2.00000
     10      -4.3183      2.00000
     11      -4.1713      2.00000
     12      -4.1682      2.00000
     13      -3.2079      2.00000
     14      -3.1950      2.00000
     15      -3.1433      2.00000
     16      -3.1306      2.00000
     17       0.4914      2.00000
     18       0.4987      2.00000
     19       1.3181      2.00000
     20       1.3240      2.00000
     21      11.6827      0.00000
     22      11.6921      0.00000
     23      12.1599      0.00000
     24      12.1645      0.00000
     25      13.1986      0.00000
     26      13.2236      0.00000
     27      13.6525      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7978      2.00000
      2     -16.1384      2.00000
      3     -15.3704      2.00000
      4     -15.1693      2.00000
      5     -11.6822      2.00000
      6      -9.8889      2.00000
      7      -9.3637      2.00000
      8      -7.6988      2.00000
      9      -6.7249      2.00000
     10      -6.1609      2.00000
     11      -5.2987      2.00000
     12      -5.0731      2.00000
     13      -3.8658      2.00000
     14      -3.4670      2.00000
     15      -2.2262      2.00000
     16      -1.3979      2.00000
     17       1.0412      2.00000
     18       2.1277      2.00000
     19       2.6096      2.00000
     20       3.4135      2.00000
     21      10.4413      0.00000
     22      10.7740      0.00000
     23      11.1567      0.00000
     24      11.4061      0.00000
     25      12.4679      0.00000
     26      12.8917      0.00000
     27      15.0779      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3207      2.00000
      2     -16.9251      2.00000
      3     -15.8673      2.00000
      4     -15.1875      2.00000
      5     -11.0457      2.00000
      6     -10.6052      2.00000
      7      -9.4720      2.00000
      8      -7.3780      2.00000
      9      -6.1306      2.00000
     10      -4.8827      2.00000
     11      -4.7375      2.00000
     12      -4.2546      2.00000
     13      -3.9219      2.00000
     14      -3.8112      2.00000
     15      -2.9670      2.00000
     16      -1.8017      2.00000
     17       1.0622      2.00000
     18       1.6330      2.00000
     19       1.7822      2.00000
     20       3.0863      2.00000
     21      10.4537      0.00000
     22      11.1292      0.00000
     23      12.0869      0.00000
     24      12.4434      0.00000
     25      12.8788      0.00000
     26      12.9438      0.00000
     27      14.2155      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0263      2.00000
      2     -18.9720      2.00000
      3     -15.2166      2.00000
      4     -15.1514      2.00000
      5     -11.8136      2.00000
      6     -11.7330      2.00000
      7      -6.7017      2.00000
      8      -6.6614      2.00000
      9      -6.1933      2.00000
     10      -5.5913      2.00000
     11      -5.0045      2.00000
     12      -4.5892      2.00000
     13      -3.0797      2.00000
     14      -3.0741      2.00000
     15      -2.9035      2.00000
     16      -2.8008      2.00000
     17       0.8380      2.00000
     18       1.5749      2.00000
     19       1.5976      2.00000
     20       2.4994      2.00000
     21      10.8793      0.00000
     22      11.7883      0.00000
     23      11.7904      0.00000
     24      11.9937      0.00000
     25      13.4783      0.00000
     26      13.6088      0.00000
     27      13.8375      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3621      2.00000
      2     -16.8915      2.00000
      3     -15.7721      2.00000
      4     -15.1733      2.00000
      5     -11.1375      2.00000
      6     -10.5456      2.00000
      7      -9.4998      2.00000
      8      -7.0694      2.00000
      9      -6.5416      2.00000
     10      -5.0009      2.00000
     11      -4.8381      2.00000
     12      -4.3337      2.00000
     13      -4.1155      2.00000
     14      -3.6538      2.00000
     15      -2.8990      2.00000
     16      -2.0637      2.00000
     17       1.6333      2.00000
     18       1.6354      2.00000
     19       2.3127      2.00000
     20       2.6796      2.00000
     21      10.6385      0.00000
     22      11.9068      0.00000
     23      12.2355      0.00000
     24      12.3544      0.00000
     25      13.1943      0.00000
     26      13.2343      0.00000
     27      13.7251      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4103      2.00000
      2     -17.7579      2.00000
      3     -14.8956      2.00000
      4     -14.2200      2.00000
      5     -11.5506      2.00000
      6     -11.2328      2.00000
      7      -7.8230      2.00000
      8      -7.5369      2.00000
      9      -7.3889      2.00000
     10      -6.6531      2.00000
     11      -4.9158      2.00000
     12      -4.0203      2.00000
     13      -3.7940      2.00000
     14      -3.1021      2.00000
     15      -2.8873      2.00000
     16      -1.2871      2.00000
     17       0.7060      2.00000
     18       1.9370      2.00000
     19       2.1328      2.00000
     20       3.1266      2.00000
     21      10.2158      0.00000
     22      10.8910      0.00000
     23      11.4082      0.00000
     24      11.8212      0.00000
     25      12.3718      0.00000
     26      13.1677      0.00000
     27      14.3576      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9491      2.00000
      2     -17.3597      2.00000
      3     -16.6069      2.00000
      4     -14.7556      2.00000
      5     -11.6292      2.00000
      6      -9.6130      2.00000
      7      -8.9875      2.00000
      8      -6.6670      2.00000
      9      -6.6554      2.00000
     10      -5.6701      2.00000
     11      -5.5537      2.00000
     12      -3.7473      2.00000
     13      -3.7202      2.00000
     14      -2.9004      2.00000
     15      -2.8346      2.00000
     16      -1.7914      2.00000
     17       0.6069      2.00000
     18       1.2572      2.00000
     19       1.7583      2.00000
     20       2.7977      2.00000
     21      10.4532      0.00000
     22      11.4393      0.00000
     23      11.6207      0.00000
     24      12.1582      0.00000
     25      13.0531      0.00000
     26      13.2041      0.00000
     27      13.9610      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6673      2.00000
      2     -18.6290      2.00000
      3     -16.2016      2.00000
      4     -16.1592      2.00000
      5     -10.8286      2.00000
      6     -10.6868      2.00000
      7      -7.5971      2.00000
      8      -7.4359      2.00000
      9      -5.4243      2.00000
     10      -5.1313      2.00000
     11      -4.5562      2.00000
     12      -4.3700      2.00000
     13      -3.1110      2.00000
     14      -3.0712      2.00000
     15      -2.9734      2.00000
     16      -2.8233      2.00000
     17       0.8272      2.00000
     18       1.1986      2.00000
     19       1.2711      2.00000
     20       1.9200      2.00000
     21      11.1456      0.00000
     22      11.2456      0.00000
     23      11.9048      0.00000
     24      12.2485      0.00000
     25      13.1849      0.00000
     26      13.6689      0.00000
     27      14.2274      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9789      2.00000
      2     -17.3230      2.00000
      3     -16.5840      2.00000
      4     -14.7527      2.00000
      5     -11.5528      2.00000
      6      -9.6754      2.00000
      7      -9.0470      2.00000
      8      -6.9355      2.00000
      9      -6.4260      2.00000
     10      -5.6915      2.00000
     11      -5.4659      2.00000
     12      -3.8806      2.00000
     13      -3.7306      2.00000
     14      -3.0718      2.00000
     15      -2.8050      2.00000
     16      -1.8439      2.00000
     17       0.9631      2.00000
     18       1.5672      2.00000
     19       1.7129      2.00000
     20       2.5112      2.00000
     21      10.2745      0.00000
     22      11.3949      0.00000
     23      12.0505      0.00000
     24      12.6726      0.00000
     25      12.8832      0.00000
     26      13.4758      0.00000
     27      13.9028      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3986      2.00000
      2     -19.3349      2.00000
      3     -14.2004      2.00000
      4     -14.1870      2.00000
      5     -11.6041      2.00000
      6     -11.4408      2.00000
      7      -8.3015      2.00000
      8      -8.0727      2.00000
      9      -6.1225      2.00000
     10      -5.9963      2.00000
     11      -4.9842      2.00000
     12      -4.7712      2.00000
     13      -3.8114      2.00000
     14      -3.1297      2.00000
     15      -1.9954      2.00000
     16      -1.6556      2.00000
     17       1.2583      2.00000
     18       1.3023      2.00000
     19       1.8089      2.00000
     20       2.5818      2.00000
     21      10.2699      0.00000
     22      11.6170      0.00000
     23      11.8449      0.00000
     24      12.3694      0.00000
     25      12.5048      0.00000
     26      13.3699      0.00000
     27      14.0567      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9537      2.00000
      2     -18.8984      2.00000
      3     -15.7114      2.00000
      4     -15.6753      2.00000
      5     -10.6654      2.00000
      6     -10.4714      2.00000
      7      -7.3893      2.00000
      8      -7.2790      2.00000
      9      -6.6942      2.00000
     10      -6.6084      2.00000
     11      -4.5771      2.00000
     12      -4.3429      2.00000
     13      -3.5609      2.00000
     14      -2.9783      2.00000
     15      -2.0256      2.00000
     16      -1.9759      2.00000
     17       0.8036      2.00000
     18       1.0417      2.00000
     19       1.4451      2.00000
     20       2.0884      2.00000
     21      10.6809      0.00000
     22      11.2368      0.00000
     23      11.6733      0.00000
     24      12.5414      0.00000
     25      13.1069      0.00000
     26      13.5512      0.00000
     27      14.1320      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6623      2.00000
      2     -17.6619      2.00000
      3     -17.6193      2.00000
      4     -17.6188      2.00000
      5      -9.1308      2.00000
      6      -9.1302      2.00000
      7      -9.0746      2.00000
      8      -9.0741      2.00000
      9      -4.3185      2.00000
     10      -4.3182      2.00000
     11      -4.1679      2.00000
     12      -4.1677      2.00000
     13      -3.1783      2.00000
     14      -3.1777      2.00000
     15      -3.1575      2.00000
     16      -3.1569      2.00000
     17       0.7578      2.00000
     18       0.7587      2.00000
     19       1.0268      2.00000
     20       1.0275      2.00000
     21      11.7835      0.00000
     22      11.7844      0.00000
     23      12.1646      0.00000
     24      12.1656      0.00000
     25      13.3825      0.00000
     26      13.3833      0.00000
     27      13.5318      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9536      2.00000
      2     -18.8986      2.00000
      3     -15.7115      2.00000
      4     -15.6752      2.00000
      5     -10.6654      2.00000
      6     -10.4713      2.00000
      7      -7.3896      2.00000
      8      -7.2788      2.00000
      9      -6.6940      2.00000
     10      -6.6086      2.00000
     11      -4.5775      2.00000
     12      -4.3426      2.00000
     13      -3.5611      2.00000
     14      -2.9786      2.00000
     15      -2.0260      2.00000
     16      -1.9753      2.00000
     17       0.8034      2.00000
     18       1.0417      2.00000
     19       1.4458      2.00000
     20       2.0879      2.00000
     21      10.6815      0.00000
     22      11.2366      0.00000
     23      11.6731      0.00000
     24      12.5420      0.00000
     25      13.1076      0.00000
     26      13.5505      0.00000
     27      14.1272      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4534      2.00000
      2     -17.7029      2.00000
      3     -14.8703      2.00000
      4     -14.1568      2.00000
      5     -11.5760      2.00000
      6     -11.1584      2.00000
      7      -7.8357      2.00000
      8      -7.6410      2.00000
      9      -7.5306      2.00000
     10      -6.4674      2.00000
     11      -5.4765      2.00000
     12      -3.9683      2.00000
     13      -3.8225      2.00000
     14      -2.9900      2.00000
     15      -2.8999      2.00000
     16      -1.3377      2.00000
     17       1.0251      2.00000
     18       2.0408      2.00000
     19       2.5449      2.00000
     20       2.7720      2.00000
     21       9.8044      0.00000
     22      11.1865      0.00000
     23      12.0284      0.00000
     24      12.3592      0.00000
     25      12.6584      0.00000
     26      13.2762      0.00000
     27      13.6409      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9795      2.00000
      2     -17.3221      2.00000
      3     -16.5854      2.00000
      4     -14.7513      2.00000
      5     -11.5490      2.00000
      6      -9.6775      2.00000
      7      -9.0400      2.00000
      8      -6.9413      2.00000
      9      -6.4232      2.00000
     10      -5.7037      2.00000
     11      -5.4651      2.00000
     12      -3.8843      2.00000
     13      -3.7224      2.00000
     14      -3.0758      2.00000
     15      -2.8060      2.00000
     16      -1.8479      2.00000
     17       0.9712      2.00000
     18       1.5635      2.00000
     19       1.6957      2.00000
     20       2.5292      2.00000
     21      10.2693      0.00000
     22      11.4041      0.00000
     23      12.0575      0.00000
     24      12.6822      0.00000
     25      12.8975      0.00000
     26      13.4517      0.00000
     27      13.9019      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6682      2.00000
      2     -18.6299      2.00000
      3     -16.2006      2.00000
      4     -16.1581      2.00000
      5     -10.8250      2.00000
      6     -10.6819      2.00000
      7      -7.6043      2.00000
      8      -7.4449      2.00000
      9      -5.4166      2.00000
     10      -5.1182      2.00000
     11      -4.5634      2.00000
     12      -4.3718      2.00000
     13      -3.1121      2.00000
     14      -3.0728      2.00000
     15      -2.9790      2.00000
     16      -2.8314      2.00000
     17       0.8193      2.00000
     18       1.2025      2.00000
     19       1.2714      2.00000
     20       1.9321      2.00000
     21      11.1523      0.00000
     22      11.2427      0.00000
     23      11.9006      0.00000
     24      12.2421      0.00000
     25      13.2024      0.00000
     26      13.6651      0.00000
     27      14.2249      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0085      2.00000
      2     -17.2860      2.00000
      3     -16.5621      2.00000
      4     -14.7500      2.00000
      5     -11.4679      2.00000
      6      -9.7423      2.00000
      7      -9.0953      2.00000
      8      -7.0820      2.00000
      9      -6.2623      2.00000
     10      -5.7687      2.00000
     11      -5.3974      2.00000
     12      -3.9706      2.00000
     13      -3.7564      2.00000
     14      -3.2568      2.00000
     15      -2.7991      2.00000
     16      -1.8963      2.00000
     17       1.3693      2.00000
     18       1.6688      2.00000
     19       2.0181      2.00000
     20       2.1206      2.00000
     21       9.9986      0.00000
     22      11.7992      0.00000
     23      11.9616      0.00000
     24      12.9397      0.00000
     25      12.9871      0.00000
     26      13.6213      0.00000
     27      13.9203      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7670      2.00000
      2     -16.2148      2.00000
      3     -15.3893      2.00000
      4     -15.1883      2.00000
      5     -11.6825      2.00000
      6      -9.8313      2.00000
      7      -9.4999      2.00000
      8      -7.7615      2.00000
      9      -6.3845      2.00000
     10      -6.1233      2.00000
     11      -5.2456      2.00000
     12      -5.0408      2.00000
     13      -3.5830      2.00000
     14      -3.4293      2.00000
     15      -2.3420      2.00000
     16      -1.4544      2.00000
     17       0.7869      2.00000
     18       2.1814      2.00000
     19       2.4024      2.00000
     20       3.3704      2.00000
     21      10.2919      0.00000
     22      10.5131      0.00000
     23      10.8398      0.00000
     24      11.3502      0.00000
     25      11.9163      0.00000
     26      12.8144      0.00000
     27      15.4363      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3203      2.00000
      2     -16.9241      2.00000
      3     -15.8684      2.00000
      4     -15.1881      2.00000
      5     -11.0491      2.00000
      6     -10.6076      2.00000
      7      -9.4716      2.00000
      8      -7.3798      2.00000
      9      -6.1257      2.00000
     10      -4.8767      2.00000
     11      -4.7353      2.00000
     12      -4.2460      2.00000
     13      -3.9307      2.00000
     14      -3.8136      2.00000
     15      -2.9642      2.00000
     16      -1.7998      2.00000
     17       1.0574      2.00000
     18       1.6478      2.00000
     19       1.7852      2.00000
     20       3.0725      2.00000
     21      10.4471      0.00000
     22      11.1246      0.00000
     23      12.0804      0.00000
     24      12.4346      0.00000
     25      12.8721      0.00000
     26      12.9430      0.00000
     27      14.1961      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.9991      2.00000
      2     -18.9986      2.00000
      3     -15.1848      2.00000
      4     -15.1837      2.00000
      5     -11.7774      2.00000
      6     -11.7758      2.00000
      7      -6.6891      2.00000
      8      -6.6873      2.00000
      9      -5.9357      2.00000
     10      -5.9348      2.00000
     11      -4.7479      2.00000
     12      -4.7474      2.00000
     13      -3.0682      2.00000
     14      -3.0675      2.00000
     15      -2.8538      2.00000
     16      -2.8532      2.00000
     17       1.1385      2.00000
     18       1.1421      2.00000
     19       2.0844      2.00000
     20       2.0850      2.00000
     21      11.4390      0.00000
     22      11.4408      0.00000
     23      11.8461      0.00000
     24      11.8475      0.00000
     25      13.5622      0.00000
     26      13.5628      0.00000
     27      13.9875      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4103      2.00000
      2     -17.7579      2.00000
      3     -14.8956      2.00000
      4     -14.2200      2.00000
      5     -11.5506      2.00000
      6     -11.2328      2.00000
      7      -7.8232      2.00000
      8      -7.5371      2.00000
      9      -7.3886      2.00000
     10      -6.6531      2.00000
     11      -4.9155      2.00000
     12      -4.0201      2.00000
     13      -3.7941      2.00000
     14      -3.1022      2.00000
     15      -2.8872      2.00000
     16      -1.2870      2.00000
     17       0.7062      2.00000
     18       1.9368      2.00000
     19       2.1329      2.00000
     20       3.1263      2.00000
     21      10.2157      0.00000
     22      10.8904      0.00000
     23      11.4082      0.00000
     24      11.8221      0.00000
     25      12.3714      0.00000
     26      13.1676      0.00000
     27      14.3561      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9788      2.00000
      2     -17.3230      2.00000
      3     -16.5840      2.00000
      4     -14.7528      2.00000
      5     -11.5526      2.00000
      6      -9.6754      2.00000
      7      -9.0475      2.00000
      8      -6.9357      2.00000
      9      -6.4262      2.00000
     10      -5.6917      2.00000
     11      -5.4649      2.00000
     12      -3.8796      2.00000
     13      -3.7306      2.00000
     14      -3.0714      2.00000
     15      -2.8058      2.00000
     16      -1.8444      2.00000
     17       0.9630      2.00000
     18       1.5676      2.00000
     19       1.7124      2.00000
     20       2.5113      2.00000
     21      10.2743      0.00000
     22      11.3944      0.00000
     23      12.0509      0.00000
     24      12.6734      0.00000
     25      12.8835      0.00000
     26      13.4750      0.00000
     27      13.9033      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6673      2.00000
      2     -18.6290      2.00000
      3     -16.2017      2.00000
      4     -16.1591      2.00000
      5     -10.8291      2.00000
      6     -10.6863      2.00000
      7      -7.5967      2.00000
      8      -7.4363      2.00000
      9      -5.4244      2.00000
     10      -5.1314      2.00000
     11      -4.5563      2.00000
     12      -4.3698      2.00000
     13      -3.1106      2.00000
     14      -3.0708      2.00000
     15      -2.9737      2.00000
     16      -2.8239      2.00000
     17       0.8275      2.00000
     18       1.1997      2.00000
     19       1.2701      2.00000
     20       1.9196      2.00000
     21      11.1451      0.00000
     22      11.2457      0.00000
     23      11.9051      0.00000
     24      12.2489      0.00000
     25      13.1851      0.00000
     26      13.6691      0.00000
     27      14.2282      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9491      2.00000
      2     -17.3597      2.00000
      3     -16.6069      2.00000
      4     -14.7556      2.00000
      5     -11.6295      2.00000
      6      -9.6130      2.00000
      7      -8.9869      2.00000
      8      -6.6668      2.00000
      9      -6.6554      2.00000
     10      -5.6700      2.00000
     11      -5.5544      2.00000
     12      -3.7478      2.00000
     13      -3.7203      2.00000
     14      -2.9004      2.00000
     15      -2.8347      2.00000
     16      -1.7907      2.00000
     17       0.6076      2.00000
     18       1.2570      2.00000
     19       1.7583      2.00000
     20       2.7972      2.00000
     21      10.4541      0.00000
     22      11.4384      0.00000
     23      11.6205      0.00000
     24      12.1583      0.00000
     25      13.0523      0.00000
     26      13.2040      0.00000
     27      13.9619      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3915      2.00000
      2     -19.3423      2.00000
      3     -14.2056      2.00000
      4     -14.1810      2.00000
      5     -11.5342      2.00000
      6     -11.5111      2.00000
      7      -8.2901      2.00000
      8      -8.1046      2.00000
      9      -6.1483      2.00000
     10      -5.9341      2.00000
     11      -4.9289      2.00000
     12      -4.8634      2.00000
     13      -3.7649      2.00000
     14      -3.1246      2.00000
     15      -1.9458      2.00000
     16      -1.7222      2.00000
     17       1.0621      2.00000
     18       1.3703      2.00000
     19       2.0595      2.00000
     20       2.4163      2.00000
     21      10.3384      0.00000
     22      11.4212      0.00000
     23      12.1278      0.00000
     24      12.2670      0.00000
     25      12.7730      0.00000
     26      13.0900      0.00000
     27      14.3248      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9536      2.00000
      2     -18.8986      2.00000
      3     -15.7117      2.00000
      4     -15.6750      2.00000
      5     -10.6627      2.00000
      6     -10.4744      2.00000
      7      -7.3946      2.00000
      8      -7.2736      2.00000
      9      -6.6948      2.00000
     10      -6.6073      2.00000
     11      -4.5748      2.00000
     12      -4.3481      2.00000
     13      -3.5543      2.00000
     14      -2.9819      2.00000
     15      -2.0280      2.00000
     16      -1.9735      2.00000
     17       0.8090      2.00000
     18       1.0342      2.00000
     19       1.4382      2.00000
     20       2.0972      2.00000
     21      10.6824      0.00000
     22      11.2313      0.00000
     23      11.6800      0.00000
     24      12.5393      0.00000
     25      13.1144      0.00000
     26      13.5460      0.00000
     27      14.1223      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6684      2.00000
      2     -17.6676      2.00000
      3     -17.6132      2.00000
      4     -17.6129      2.00000
      5      -9.2461      2.00000
      6      -9.2391      2.00000
      7      -8.9583      2.00000
      8      -8.9521      2.00000
      9      -4.3230      2.00000
     10      -4.3177      2.00000
     11      -4.1721      2.00000
     12      -4.1689      2.00000
     13      -3.2079      2.00000
     14      -3.1948      2.00000
     15      -3.1435      2.00000
     16      -3.1304      2.00000
     17       0.4926      2.00000
     18       0.4993      2.00000
     19       1.3173      2.00000
     20       1.3229      2.00000
     21      11.6821      0.00000
     22      11.6926      0.00000
     23      12.1606      0.00000
     24      12.1640      0.00000
     25      13.1984      0.00000
     26      13.2232      0.00000
     27      13.6625      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.602  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.943  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.750   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.744   0.001
 -0.002  -0.003   0.001  -0.000  -3.948  -0.002   0.001   7.752
  0.008   0.010   7.750   0.003  -0.002 -17.321  -0.007   0.003
 -0.017  -0.022   0.003   7.744   0.001  -0.007 -17.307  -0.004
  0.006   0.008  -0.002   0.001   7.752   0.003  -0.004 -17.324
 total augmentation occupancy for first ion, spin component:           1
  7.311  -3.231  -0.095   0.084  -0.006  -0.025   0.032  -0.007
 -3.231   1.523   0.097  -0.135   0.035   0.017  -0.024   0.006
 -0.095   0.097   1.527  -0.077   0.011   0.139   0.004  -0.003
  0.084  -0.135  -0.077   1.627  -0.055   0.004   0.130   0.002
 -0.006   0.035   0.011  -0.055   1.491  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0034
    FORHF :  cpu time  150.0682: real time  150.8540
    FORNL :  cpu time    0.0434: real time    0.0435
    STRESS:  cpu time    0.1173: real time    0.1176
    FORCOR:  cpu time    0.0981: real time    0.0983
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96705

 E6    (eV) :    -1.0401
 E8    (eV) :    -0.9270
 % E8        : 47.13
    FORVDW:  cpu time    0.1443: real time    0.1449

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.15403    91.15403    91.15403
  Ewald     173.69907    -1.51162 -1265.78702    -0.02998     0.05850    -1.16855
  Hartree   582.30213   481.91447  -346.95133    -0.00552     0.02885    -0.72360
  E(xc)    -131.27287  -131.47105  -132.24128    -0.00024     0.00014    -0.00019
  Local   -1280.81980 -1014.63054  1037.68223     0.02917    -0.08254     1.83789
  n-local   -71.43605   -74.56057   -83.02214    -0.00003     0.00019    -0.01015
  augment     2.50180     2.90483     4.28263     0.00015    -0.00015     0.00137
  Kinetic   672.88003   685.43657   734.26178     0.00561    -0.00457     0.05549
  Fock      -37.05491   -37.22999   -37.46780     0.00007    -0.00006     0.00017
  vdW        -1.97556    -2.00771    -1.89264    -0.00000    -0.00001    -0.00031
  -------------------------------------------------------------------------------------
  Total      -0.02213    -0.00159     0.01845    -0.00077     0.00036    -0.00787
  in kB      -0.45367    -0.03259     0.37831    -0.01574     0.00731    -0.16140
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.15
      direct lattice vectors                 reciprocal lattice vectors
     3.985773028  0.000072407 -0.003022699     0.250974022  0.000003660  0.107681854
    -0.000097529  4.288987267  0.000081549     0.000078696  0.233153196  0.109354661
    -1.961987083 -2.144130043  4.572874800     0.000165894 -0.000004155  0.218750046

  length of vectors
     3.985774175  4.288987269  5.418290402     0.273099509  0.257524486  0.218750109


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.653E+01 -.350E+02 0.115E+03   0.832E+01 0.375E+02 -.120E+03   -.172E+01 -.242E+01 0.490E+01
   -.677E+01 0.350E+02 -.115E+03   0.856E+01 -.375E+02 0.120E+03   -.172E+01 0.242E+01 -.489E+01
   -.673E+01 -.350E+02 -.115E+03   0.852E+01 0.375E+02 0.120E+03   -.172E+01 -.242E+01 -.489E+01
   -.654E+01 0.350E+02 0.115E+03   0.832E+01 -.375E+02 -.120E+03   -.172E+01 0.242E+01 0.489E+01
   -.970E+01 -.238E+02 0.605E+02   0.113E+02 0.262E+02 -.661E+02   -.154E+01 -.229E+01 0.541E+01
   -.987E+01 0.238E+02 -.606E+02   0.115E+02 -.262E+02 0.662E+02   -.155E+01 0.229E+01 -.540E+01
   -.987E+01 -.238E+02 -.605E+02   0.115E+02 0.262E+02 0.662E+02   -.155E+01 -.229E+01 -.540E+01
   -.972E+01 0.238E+02 0.605E+02   0.113E+02 -.262E+02 -.662E+02   -.154E+01 0.230E+01 0.540E+01
   0.123E+02 -.394E+02 0.126E+03   -.199E+02 0.504E+02 -.143E+03   0.707E+01 -.101E+02 0.162E+02
   0.121E+02 0.394E+02 -.126E+03   -.198E+02 -.504E+02 0.143E+03   0.705E+01 0.101E+02 -.162E+02
   0.121E+02 -.394E+02 -.126E+03   -.197E+02 0.504E+02 0.143E+03   0.705E+01 -.101E+02 -.162E+02
   0.123E+02 0.394E+02 0.126E+03   -.199E+02 -.504E+02 -.143E+03   0.707E+01 0.101E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.603E-02 0.165E-02   0.355E-14 0.711E-14 0.000E+00   0.152E+02 0.547E-02 -.516E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34037      1.71520      4.09524        -0.006306      0.004811     -0.001138
      0.31039      0.32759      0.72077        -0.003273     -0.007734      0.007779
      2.30332      1.71475      0.71946        -0.003315      0.006501      0.006288
     -1.65244      0.32794      4.09721        -0.006780     -0.005103     -0.002304
      0.62381      2.12549      3.12703         0.005772      0.000717     -0.001096
      0.59589     -0.08340      1.68828         0.007630      0.002667      0.001250
      2.58928      2.12494      1.68718         0.006347     -0.000309     -0.000044
      2.61724     -0.08309      3.12655         0.004003      0.001257     -0.005514
     -1.12193      1.66892      4.18514        -0.001073      0.006414     -0.007057
      2.83380      0.37396      0.62997        -0.000901     -0.009244      0.006666
      0.84088      1.66856      0.63225        -0.000863      0.008289      0.003237
      0.87102      0.37432      4.18385        -0.001241     -0.008267     -0.008067
 -----------------------------------------------------------------------------------
    total drift:                               -0.005178     -0.000589      0.000293


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09362724 eV

  energy  without entropy=      -97.09362724  energy(sigma->0) =      -97.09362724
  enthalpy is  TOTEN    =       -97.09357846 eV   P V=        0.00004878

 d Force =-0.2740328E-06[-0.549E-06, 0.739E-09]  d Energy = 0.1033401E-06-0.377E-06
 d Force =-0.1282679E-01[-0.128E-01,-0.128E-01]  d Ewald  =-0.2266536E-01 0.984E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1067: real time    0.1070


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0112
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0148: real time    0.0149
    CHARGE:  cpu time    0.0695: real time    0.0697
 writing wavefunctions
     LOOP+:  cpu time  544.7980: real time  547.1645


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.0958
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.1758: real time   98.4290
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.3495: real time   98.6037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7821508E-05  (-0.9753354E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4440227 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15441129
  Ewald energy   TEWEN  =     -1093.61319875
  -Hartree energ DENC   =      -717.26158954
  -exchange      EXHF   =        92.48522745
  -V(xc)+E(xc)   XCENC  =       120.80634738
  PAW double counting   =      3694.73950642    -3704.44171497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.04341970
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12657078 eV

  energy without entropy =      -95.12657078  energy(sigma->0) =      -95.12657078
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.0965
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.2255: real time   98.6718
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   98.2514: real time   98.6729
    CHARGE:  cpu time    0.0698: real time    0.0702
    --------------------------------------------
      LOOP:  cpu time  196.6482: real time  197.5167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6231544E-06  (-0.3204667E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4440239 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.15441129
  Ewald energy   TEWEN  =     -1093.61319875
  -Hartree energ DENC   =      -717.25126683
  -exchange      EXHF   =        92.48497068
  -V(xc)+E(xc)   XCENC  =       120.80607260
  PAW double counting   =      3694.72434445    -3704.42650809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.05331084
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12657140 eV

  energy without entropy =      -95.12657140  energy(sigma->0) =      -95.12657140
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0114


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8869       2 -48.8875       3 -48.8873       4 -48.8871       5 -30.2334
       6 -30.2322       7 -30.2322       8 -30.2347       9 -60.7324      10 -60.7319
      11 -60.7324      12 -60.7319
 
 
 
 E-fermi :   3.5703     XC(G=0):  -8.4604     alpha+bet :-10.9905


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8278      2.00000
      2     -16.0624      2.00000
      3     -15.3511      2.00000
      4     -15.1501      2.00000
      5     -11.6820      2.00000
      6      -9.9464      2.00000
      7      -9.2034      2.00000
      8      -7.5287      2.00000
      9      -7.1680      2.00000
     10      -6.1970      2.00000
     11      -5.5228      2.00000
     12      -4.8319      2.00000
     13      -4.2580      2.00000
     14      -3.4988      2.00000
     15      -2.1563      2.00000
     16      -1.3457      2.00000
     17       1.3439      2.00000
     18       2.1753      2.00000
     19       3.0193      2.00000
     20       3.1309      2.00000
     21      10.4180      0.00000
     22      11.0824      0.00000
     23      11.2753      0.00000
     24      12.4062      0.00000
     25      12.9329      0.00000
     26      12.9500      0.00000
     27      14.3017      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3625      2.00000
      2     -16.8925      2.00000
      3     -15.7710      2.00000
      4     -15.1725      2.00000
      5     -11.1343      2.00000
      6     -10.5429      2.00000
      7      -9.4999      2.00000
      8      -7.0631      2.00000
      9      -6.5511      2.00000
     10      -5.0126      2.00000
     11      -4.8315      2.00000
     12      -4.3407      2.00000
     13      -4.1105      2.00000
     14      -3.6529      2.00000
     15      -2.9014      2.00000
     16      -2.0654      2.00000
     17       1.6319      2.00000
     18       1.6380      2.00000
     19       2.2968      2.00000
     20       2.6940      2.00000
     21      10.6387      0.00000
     22      11.9236      0.00000
     23      12.2554      0.00000
     24      12.3523      0.00000
     25      13.1964      0.00000
     26      13.2443      0.00000
     27      13.7457      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -19.0002      2.00000
      2     -18.9998      2.00000
      3     -15.1828      2.00000
      4     -15.1818      2.00000
      5     -11.7734      2.00000
      6     -11.7717      2.00000
      7      -6.7013      2.00000
      8      -6.6999      2.00000
      9      -5.9200      2.00000
     10      -5.9193      2.00000
     11      -4.7556      2.00000
     12      -4.7552      2.00000
     13      -3.0790      2.00000
     14      -3.0780      2.00000
     15      -2.8514      2.00000
     16      -2.8511      2.00000
     17       1.1239      2.00000
     18       1.1272      2.00000
     19       2.1013      2.00000
     20       2.1021      2.00000
     21      11.4588      0.00000
     22      11.4595      0.00000
     23      11.8492      0.00000
     24      11.8501      0.00000
     25      13.5724      0.00000
     26      13.5726      0.00000
     27      13.9964      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4534      2.00000
      2     -17.7028      2.00000
      3     -14.8704      2.00000
      4     -14.1567      2.00000
      5     -11.5757      2.00000
      6     -11.1585      2.00000
      7      -7.8353      2.00000
      8      -7.6410      2.00000
      9      -7.5308      2.00000
     10      -6.4673      2.00000
     11      -5.4767      2.00000
     12      -3.9684      2.00000
     13      -3.8223      2.00000
     14      -2.9898      2.00000
     15      -2.9001      2.00000
     16      -1.3376      2.00000
     17       1.0248      2.00000
     18       2.0408      2.00000
     19       2.5448      2.00000
     20       2.7721      2.00000
     21       9.8044      0.00000
     22      11.1867      0.00000
     23      12.0281      0.00000
     24      12.3598      0.00000
     25      12.6581      0.00000
     26      13.2781      0.00000
     27      13.6409      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9795      2.00000
      2     -17.3221      2.00000
      3     -16.5854      2.00000
      4     -14.7512      2.00000
      5     -11.5487      2.00000
      6      -9.6772      2.00000
      7      -9.0405      2.00000
      8      -6.9414      2.00000
      9      -6.4231      2.00000
     10      -5.7037      2.00000
     11      -5.4647      2.00000
     12      -3.8839      2.00000
     13      -3.7221      2.00000
     14      -3.0765      2.00000
     15      -2.8056      2.00000
     16      -1.8483      2.00000
     17       0.9701      2.00000
     18       1.5641      2.00000
     19       1.6951      2.00000
     20       2.5299      2.00000
     21      10.2691      0.00000
     22      11.4040      0.00000
     23      12.0575      0.00000
     24      12.6823      0.00000
     25      12.8983      0.00000
     26      13.4523      0.00000
     27      13.9038      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6681      2.00000
      2     -18.6298      2.00000
      3     -16.2005      2.00000
      4     -16.1581      2.00000
      5     -10.8244      2.00000
      6     -10.6825      2.00000
      7      -7.6048      2.00000
      8      -7.4441      2.00000
      9      -5.4164      2.00000
     10      -5.1182      2.00000
     11      -4.5631      2.00000
     12      -4.3721      2.00000
     13      -3.1122      2.00000
     14      -3.0731      2.00000
     15      -2.9789      2.00000
     16      -2.8307      2.00000
     17       0.8187      2.00000
     18       1.2024      2.00000
     19       1.2709      2.00000
     20       1.9329      2.00000
     21      11.1525      0.00000
     22      11.2430      0.00000
     23      11.9005      0.00000
     24      12.2418      0.00000
     25      13.2016      0.00000
     26      13.6649      0.00000
     27      14.2256      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0084      2.00000
      2     -17.2859      2.00000
      3     -16.5620      2.00000
      4     -14.7500      2.00000
      5     -11.4681      2.00000
      6      -9.7421      2.00000
      7      -9.0949      2.00000
      8      -7.0818      2.00000
      9      -6.2619      2.00000
     10      -5.7685      2.00000
     11      -5.3983      2.00000
     12      -3.9717      2.00000
     13      -3.7564      2.00000
     14      -3.2563      2.00000
     15      -2.7985      2.00000
     16      -1.8958      2.00000
     17       1.3698      2.00000
     18       1.6682      2.00000
     19       2.0177      2.00000
     20       2.1208      2.00000
     21       9.9989      0.00000
     22      11.7996      0.00000
     23      11.9619      0.00000
     24      12.9391      0.00000
     25      12.9857      0.00000
     26      13.6215      0.00000
     27      13.9197      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3912      2.00000
      2     -19.3425      2.00000
      3     -14.2054      2.00000
      4     -14.1812      2.00000
      5     -11.5346      2.00000
      6     -11.5102      2.00000
      7      -8.2892      2.00000
      8      -8.1052      2.00000
      9      -6.1487      2.00000
     10      -5.9341      2.00000
     11      -4.9291      2.00000
     12      -4.8633      2.00000
     13      -3.7655      2.00000
     14      -3.1237      2.00000
     15      -1.9471      2.00000
     16      -1.7211      2.00000
     17       1.0611      2.00000
     18       1.3707      2.00000
     19       2.0601      2.00000
     20       2.4160      2.00000
     21      10.3387      0.00000
     22      11.4220      0.00000
     23      12.1283      0.00000
     24      12.2664      0.00000
     25      12.7724      0.00000
     26      13.0914      0.00000
     27      14.3251      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9534      2.00000
      2     -18.8987      2.00000
      3     -15.7117      2.00000
      4     -15.6749      2.00000
      5     -10.6625      2.00000
      6     -10.4743      2.00000
      7      -7.3946      2.00000
      8      -7.2734      2.00000
      9      -6.6950      2.00000
     10      -6.6073      2.00000
     11      -4.5745      2.00000
     12      -4.3485      2.00000
     13      -3.5547      2.00000
     14      -2.9812      2.00000
     15      -2.0283      2.00000
     16      -1.9730      2.00000
     17       0.8079      2.00000
     18       1.0347      2.00000
     19       1.4379      2.00000
     20       2.0978      2.00000
     21      10.6821      0.00000
     22      11.2316      0.00000
     23      11.6801      0.00000
     24      12.5386      0.00000
     25      13.1138      0.00000
     26      13.5477      0.00000
     27      14.1222      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6683      2.00000
      2     -17.6675      2.00000
      3     -17.6133      2.00000
      4     -17.6127      2.00000
      5      -9.2464      2.00000
      6      -9.2385      2.00000
      7      -8.9587      2.00000
      8      -8.9518      2.00000
      9      -4.3233      2.00000
     10      -4.3183      2.00000
     11      -4.1713      2.00000
     12      -4.1682      2.00000
     13      -3.2078      2.00000
     14      -3.1948      2.00000
     15      -3.1431      2.00000
     16      -3.1305      2.00000
     17       0.4913      2.00000
     18       0.4986      2.00000
     19       1.3179      2.00000
     20       1.3240      2.00000
     21      11.6827      0.00000
     22      11.6921      0.00000
     23      12.1599      0.00000
     24      12.1645      0.00000
     25      13.1986      0.00000
     26      13.2235      0.00000
     27      13.6524      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7977      2.00000
      2     -16.1385      2.00000
      3     -15.3702      2.00000
      4     -15.1694      2.00000
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      6      -9.8892      2.00000
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      8      -7.6987      2.00000
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     10      -6.1608      2.00000
     11      -5.2987      2.00000
     12      -5.0729      2.00000
     13      -3.8657      2.00000
     14      -3.4670      2.00000
     15      -2.2265      2.00000
     16      -1.3976      2.00000
     17       1.0412      2.00000
     18       2.1276      2.00000
     19       2.6094      2.00000
     20       3.4135      2.00000
     21      10.4413      0.00000
     22      10.7742      0.00000
     23      11.1566      0.00000
     24      11.4064      0.00000
     25      12.4681      0.00000
     26      12.8914      0.00000
     27      15.0780      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3207      2.00000
      2     -16.9251      2.00000
      3     -15.8674      2.00000
      4     -15.1873      2.00000
      5     -11.0459      2.00000
      6     -10.6051      2.00000
      7      -9.4717      2.00000
      8      -7.3780      2.00000
      9      -6.1306      2.00000
     10      -4.8827      2.00000
     11      -4.7374      2.00000
     12      -4.2545      2.00000
     13      -3.9217      2.00000
     14      -3.8110      2.00000
     15      -2.9673      2.00000
     16      -1.8014      2.00000
     17       1.0621      2.00000
     18       1.6328      2.00000
     19       1.7821      2.00000
     20       3.0863      2.00000
     21      10.4538      0.00000
     22      11.1291      0.00000
     23      12.0871      0.00000
     24      12.4437      0.00000
     25      12.8787      0.00000
     26      12.9440      0.00000
     27      14.2155      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0263      2.00000
      2     -18.9719      2.00000
      3     -15.2166      2.00000
      4     -15.1514      2.00000
      5     -11.8136      2.00000
      6     -11.7331      2.00000
      7      -6.7014      2.00000
      8      -6.6612      2.00000
      9      -6.1932      2.00000
     10      -5.5912      2.00000
     11      -5.0046      2.00000
     12      -4.5893      2.00000
     13      -3.0797      2.00000
     14      -3.0741      2.00000
     15      -2.9034      2.00000
     16      -2.8007      2.00000
     17       0.8378      2.00000
     18       1.5748      2.00000
     19       1.5976      2.00000
     20       2.4994      2.00000
     21      10.8793      0.00000
     22      11.7883      0.00000
     23      11.7904      0.00000
     24      11.9936      0.00000
     25      13.4784      0.00000
     26      13.6085      0.00000
     27      13.8377      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3621      2.00000
      2     -16.8915      2.00000
      3     -15.7721      2.00000
      4     -15.1731      2.00000
      5     -11.1377      2.00000
      6     -10.5455      2.00000
      7      -9.4995      2.00000
      8      -7.0693      2.00000
      9      -6.5415      2.00000
     10      -5.0008      2.00000
     11      -4.8381      2.00000
     12      -4.3337      2.00000
     13      -4.1154      2.00000
     14      -3.6536      2.00000
     15      -2.8993      2.00000
     16      -2.0634      2.00000
     17       1.6333      2.00000
     18       1.6353      2.00000
     19       2.3125      2.00000
     20       2.6796      2.00000
     21      10.6386      0.00000
     22      11.9069      0.00000
     23      12.2355      0.00000
     24      12.3548      0.00000
     25      13.1941      0.00000
     26      13.2344      0.00000
     27      13.7250      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4102      2.00000
      2     -17.7579      2.00000
      3     -14.8957      2.00000
      4     -14.2199      2.00000
      5     -11.5502      2.00000
      6     -11.2329      2.00000
      7      -7.8230      2.00000
      8      -7.5367      2.00000
      9      -7.3889      2.00000
     10      -6.6531      2.00000
     11      -4.9157      2.00000
     12      -4.0200      2.00000
     13      -3.7940      2.00000
     14      -3.1021      2.00000
     15      -2.8873      2.00000
     16      -1.2869      2.00000
     17       0.7059      2.00000
     18       1.9369      2.00000
     19       2.1326      2.00000
     20       3.1266      2.00000
     21      10.2158      0.00000
     22      10.8911      0.00000
     23      11.4084      0.00000
     24      11.8213      0.00000
     25      12.3720      0.00000
     26      13.1674      0.00000
     27      14.3575      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9490      2.00000
      2     -17.3597      2.00000
      3     -16.6068      2.00000
      4     -14.7555      2.00000
      5     -11.6292      2.00000
      6      -9.6128      2.00000
      7      -8.9875      2.00000
      8      -6.6670      2.00000
      9      -6.6553      2.00000
     10      -5.6701      2.00000
     11      -5.5537      2.00000
     12      -3.7473      2.00000
     13      -3.7201      2.00000
     14      -2.9003      2.00000
     15      -2.8347      2.00000
     16      -1.7912      2.00000
     17       0.6068      2.00000
     18       1.2570      2.00000
     19       1.7581      2.00000
     20       2.7977      2.00000
     21      10.4533      0.00000
     22      11.4393      0.00000
     23      11.6207      0.00000
     24      12.1583      0.00000
     25      13.0533      0.00000
     26      13.2042      0.00000
     27      13.9608      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6673      2.00000
      2     -18.6289      2.00000
      3     -16.2016      2.00000
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      7      -7.5969      2.00000
      8      -7.4358      2.00000
      9      -5.4243      2.00000
     10      -5.1312      2.00000
     11      -4.5562      2.00000
     12      -4.3700      2.00000
     13      -3.1108      2.00000
     14      -3.0710      2.00000
     15      -2.9733      2.00000
     16      -2.8233      2.00000
     17       0.8270      2.00000
     18       1.1985      2.00000
     19       1.2709      2.00000
     20       1.9200      2.00000
     21      11.1456      0.00000
     22      11.2457      0.00000
     23      11.9048      0.00000
     24      12.2485      0.00000
     25      13.1849      0.00000
     26      13.6689      0.00000
     27      14.2274      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9788      2.00000
      2     -17.3230      2.00000
      3     -16.5839      2.00000
      4     -14.7527      2.00000
      5     -11.5528      2.00000
      6      -9.6751      2.00000
      7      -9.0470      2.00000
      8      -6.9355      2.00000
      9      -6.4260      2.00000
     10      -5.6915      2.00000
     11      -5.4659      2.00000
     12      -3.8805      2.00000
     13      -3.7305      2.00000
     14      -3.0719      2.00000
     15      -2.8049      2.00000
     16      -1.8438      2.00000
     17       0.9631      2.00000
     18       1.5671      2.00000
     19       1.7127      2.00000
     20       2.5112      2.00000
     21      10.2746      0.00000
     22      11.3949      0.00000
     23      12.0506      0.00000
     24      12.6728      0.00000
     25      12.8833      0.00000
     26      13.4757      0.00000
     27      13.9029      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3985      2.00000
      2     -19.3349      2.00000
      3     -14.2004      2.00000
      4     -14.1870      2.00000
      5     -11.6039      2.00000
      6     -11.4406      2.00000
      7      -8.3015      2.00000
      8      -8.0727      2.00000
      9      -6.1225      2.00000
     10      -5.9963      2.00000
     11      -4.9842      2.00000
     12      -4.7711      2.00000
     13      -3.8113      2.00000
     14      -3.1295      2.00000
     15      -1.9952      2.00000
     16      -1.6555      2.00000
     17       1.2581      2.00000
     18       1.3022      2.00000
     19       1.8088      2.00000
     20       2.5817      2.00000
     21      10.2700      0.00000
     22      11.6171      0.00000
     23      11.8449      0.00000
     24      12.3695      0.00000
     25      12.5051      0.00000
     26      13.3701      0.00000
     27      14.0565      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9537      2.00000
      2     -18.8984      2.00000
      3     -15.7114      2.00000
      4     -15.6752      2.00000
      5     -10.6654      2.00000
      6     -10.4713      2.00000
      7      -7.3892      2.00000
      8      -7.2790      2.00000
      9      -6.6941      2.00000
     10      -6.6084      2.00000
     11      -4.5771      2.00000
     12      -4.3428      2.00000
     13      -3.5608      2.00000
     14      -2.9782      2.00000
     15      -2.0254      2.00000
     16      -1.9758      2.00000
     17       0.8034      2.00000
     18       1.0416      2.00000
     19       1.4450      2.00000
     20       2.0884      2.00000
     21      10.6810      0.00000
     22      11.2369      0.00000
     23      11.6732      0.00000
     24      12.5414      0.00000
     25      13.1071      0.00000
     26      13.5515      0.00000
     27      14.1319      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6623      2.00000
      2     -17.6619      2.00000
      3     -17.6192      2.00000
      4     -17.6188      2.00000
      5      -9.1308      2.00000
      6      -9.1301      2.00000
      7      -9.0746      2.00000
      8      -9.0741      2.00000
      9      -4.3185      2.00000
     10      -4.3182      2.00000
     11      -4.1678      2.00000
     12      -4.1677      2.00000
     13      -3.1782      2.00000
     14      -3.1775      2.00000
     15      -3.1573      2.00000
     16      -3.1567      2.00000
     17       0.7577      2.00000
     18       0.7585      2.00000
     19       1.0267      2.00000
     20       1.0273      2.00000
     21      11.7835      0.00000
     22      11.7844      0.00000
     23      12.1646      0.00000
     24      12.1656      0.00000
     25      13.3824      0.00000
     26      13.3832      0.00000
     27      13.5318      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9536      2.00000
      2     -18.8985      2.00000
      3     -15.7114      2.00000
      4     -15.6752      2.00000
      5     -10.6653      2.00000
      6     -10.4712      2.00000
      7      -7.3895      2.00000
      8      -7.2787      2.00000
      9      -6.6940      2.00000
     10      -6.6086      2.00000
     11      -4.5775      2.00000
     12      -4.3425      2.00000
     13      -3.5610      2.00000
     14      -2.9784      2.00000
     15      -2.0258      2.00000
     16      -1.9751      2.00000
     17       0.8033      2.00000
     18       1.0416      2.00000
     19       1.4457      2.00000
     20       2.0878      2.00000
     21      10.6816      0.00000
     22      11.2367      0.00000
     23      11.6730      0.00000
     24      12.5419      0.00000
     25      13.1078      0.00000
     26      13.5508      0.00000
     27      14.1272      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4534      2.00000
      2     -17.7028      2.00000
      3     -14.8704      2.00000
      4     -14.1567      2.00000
      5     -11.5757      2.00000
      6     -11.1585      2.00000
      7      -7.8358      2.00000
      8      -7.6410      2.00000
      9      -7.5305      2.00000
     10      -6.4673      2.00000
     11      -5.4764      2.00000
     12      -3.9683      2.00000
     13      -3.8223      2.00000
     14      -2.9901      2.00000
     15      -2.8999      2.00000
     16      -1.3375      2.00000
     17       1.0250      2.00000
     18       2.0407      2.00000
     19       2.5447      2.00000
     20       2.7719      2.00000
     21       9.8045      0.00000
     22      11.1867      0.00000
     23      12.0287      0.00000
     24      12.3594      0.00000
     25      12.6584      0.00000
     26      13.2763      0.00000
     27      13.6408      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9795      2.00000
      2     -17.3221      2.00000
      3     -16.5854      2.00000
      4     -14.7512      2.00000
      5     -11.5490      2.00000
      6      -9.6773      2.00000
      7      -9.0400      2.00000
      8      -6.9412      2.00000
      9      -6.4231      2.00000
     10      -5.7037      2.00000
     11      -5.4650      2.00000
     12      -3.8843      2.00000
     13      -3.7223      2.00000
     14      -3.0759      2.00000
     15      -2.8059      2.00000
     16      -1.8477      2.00000
     17       0.9711      2.00000
     18       1.5633      2.00000
     19       1.6955      2.00000
     20       2.5292      2.00000
     21      10.2693      0.00000
     22      11.4041      0.00000
     23      12.0575      0.00000
     24      12.6824      0.00000
     25      12.8977      0.00000
     26      13.4517      0.00000
     27      13.9020      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6681      2.00000
      2     -18.6298      2.00000
      3     -16.2005      2.00000
      4     -16.1580      2.00000
      5     -10.8250      2.00000
      6     -10.6819      2.00000
      7      -7.6042      2.00000
      8      -7.4448      2.00000
      9      -5.4165      2.00000
     10      -5.1181      2.00000
     11      -4.5634      2.00000
     12      -4.3718      2.00000
     13      -3.1120      2.00000
     14      -3.0726      2.00000
     15      -2.9788      2.00000
     16      -2.8314      2.00000
     17       0.8191      2.00000
     18       1.2024      2.00000
     19       1.2713      2.00000
     20       1.9321      2.00000
     21      11.1523      0.00000
     22      11.2427      0.00000
     23      11.9006      0.00000
     24      12.2421      0.00000
     25      13.2024      0.00000
     26      13.6651      0.00000
     27      14.2248      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0084      2.00000
      2     -17.2859      2.00000
      3     -16.5620      2.00000
      4     -14.7500      2.00000
      5     -11.4679      2.00000
      6      -9.7420      2.00000
      7      -9.0953      2.00000
      8      -7.0820      2.00000
      9      -6.2622      2.00000
     10      -5.7686      2.00000
     11      -5.3974      2.00000
     12      -3.9706      2.00000
     13      -3.7564      2.00000
     14      -3.2569      2.00000
     15      -2.7989      2.00000
     16      -1.8961      2.00000
     17       1.3693      2.00000
     18       1.6687      2.00000
     19       2.0180      2.00000
     20       2.1204      2.00000
     21       9.9986      0.00000
     22      11.7992      0.00000
     23      11.9617      0.00000
     24      12.9398      0.00000
     25      12.9871      0.00000
     26      13.6215      0.00000
     27      13.9203      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7669      2.00000
      2     -16.2149      2.00000
      3     -15.3890      2.00000
      4     -15.1884      2.00000
      5     -11.6822      2.00000
      6      -9.8317      2.00000
      7      -9.4998      2.00000
      8      -7.7614      2.00000
      9      -6.3846      2.00000
     10      -6.1231      2.00000
     11      -5.2454      2.00000
     12      -5.0407      2.00000
     13      -3.5830      2.00000
     14      -3.4292      2.00000
     15      -2.3423      2.00000
     16      -1.4541      2.00000
     17       0.7868      2.00000
     18       2.1812      2.00000
     19       2.4022      2.00000
     20       3.3704      2.00000
     21      10.2919      0.00000
     22      10.5131      0.00000
     23      10.8401      0.00000
     24      11.3505      0.00000
     25      11.9165      0.00000
     26      12.8141      0.00000
     27      15.4364      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3202      2.00000
      2     -16.9241      2.00000
      3     -15.8685      2.00000
      4     -15.1879      2.00000
      5     -11.0494      2.00000
      6     -10.6075      2.00000
      7      -9.4713      2.00000
      8      -7.3797      2.00000
      9      -6.1257      2.00000
     10      -4.8766      2.00000
     11      -4.7353      2.00000
     12      -4.2459      2.00000
     13      -3.9306      2.00000
     14      -3.8134      2.00000
     15      -2.9645      2.00000
     16      -1.7996      2.00000
     17       1.0574      2.00000
     18       1.6476      2.00000
     19       1.7850      2.00000
     20       3.0725      2.00000
     21      10.4471      0.00000
     22      11.1245      0.00000
     23      12.0807      0.00000
     24      12.4349      0.00000
     25      12.8719      0.00000
     26      12.9431      0.00000
     27      14.1961      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.9990      2.00000
      2     -18.9986      2.00000
      3     -15.1847      2.00000
      4     -15.1837      2.00000
      5     -11.7774      2.00000
      6     -11.7758      2.00000
      7      -6.6888      2.00000
      8      -6.6870      2.00000
      9      -5.9357      2.00000
     10      -5.9347      2.00000
     11      -4.7480      2.00000
     12      -4.7475      2.00000
     13      -3.0682      2.00000
     14      -3.0675      2.00000
     15      -2.8537      2.00000
     16      -2.8531      2.00000
     17       1.1383      2.00000
     18       1.1419      2.00000
     19       2.0844      2.00000
     20       2.0850      2.00000
     21      11.4390      0.00000
     22      11.4409      0.00000
     23      11.8461      0.00000
     24      11.8475      0.00000
     25      13.5623      0.00000
     26      13.5629      0.00000
     27      13.9874      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4102      2.00000
      2     -17.7579      2.00000
      3     -14.8957      2.00000
      4     -14.2200      2.00000
      5     -11.5502      2.00000
      6     -11.2329      2.00000
      7      -7.8233      2.00000
      8      -7.5370      2.00000
      9      -7.3887      2.00000
     10      -6.6530      2.00000
     11      -4.9154      2.00000
     12      -4.0198      2.00000
     13      -3.7941      2.00000
     14      -3.1021      2.00000
     15      -2.8872      2.00000
     16      -1.2868      2.00000
     17       0.7061      2.00000
     18       1.9366      2.00000
     19       2.1327      2.00000
     20       3.1263      2.00000
     21      10.2158      0.00000
     22      10.8906      0.00000
     23      11.4085      0.00000
     24      11.8222      0.00000
     25      12.3717      0.00000
     26      13.1673      0.00000
     27      14.3560      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9788      2.00000
      2     -17.3230      2.00000
      3     -16.5839      2.00000
      4     -14.7527      2.00000
      5     -11.5526      2.00000
      6      -9.6752      2.00000
      7      -9.0475      2.00000
      8      -6.9357      2.00000
      9      -6.4261      2.00000
     10      -5.6917      2.00000
     11      -5.4649      2.00000
     12      -3.8796      2.00000
     13      -3.7305      2.00000
     14      -3.0715      2.00000
     15      -2.8056      2.00000
     16      -1.8442      2.00000
     17       0.9629      2.00000
     18       1.5674      2.00000
     19       1.7122      2.00000
     20       2.5113      2.00000
     21      10.2743      0.00000
     22      11.3945      0.00000
     23      12.0509      0.00000
     24      12.6735      0.00000
     25      12.8837      0.00000
     26      13.4749      0.00000
     27      13.9034      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6673      2.00000
      2     -18.6289      2.00000
      3     -16.2016      2.00000
      4     -16.1591      2.00000
      5     -10.8290      2.00000
      6     -10.6863      2.00000
      7      -7.5966      2.00000
      8      -7.4362      2.00000
      9      -5.4243      2.00000
     10      -5.1313      2.00000
     11      -4.5563      2.00000
     12      -4.3698      2.00000
     13      -3.1105      2.00000
     14      -3.0706      2.00000
     15      -2.9736      2.00000
     16      -2.8238      2.00000
     17       0.8273      2.00000
     18       1.1996      2.00000
     19       1.2700      2.00000
     20       1.9196      2.00000
     21      11.1452      0.00000
     22      11.2457      0.00000
     23      11.9051      0.00000
     24      12.2489      0.00000
     25      13.1852      0.00000
     26      13.6691      0.00000
     27      14.2281      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9490      2.00000
      2     -17.3597      2.00000
      3     -16.6068      2.00000
      4     -14.7555      2.00000
      5     -11.6295      2.00000
      6      -9.6128      2.00000
      7      -8.9869      2.00000
      8      -6.6668      2.00000
      9      -6.6553      2.00000
     10      -5.6700      2.00000
     11      -5.5543      2.00000
     12      -3.7477      2.00000
     13      -3.7202      2.00000
     14      -2.9003      2.00000
     15      -2.8348      2.00000
     16      -1.7906      2.00000
     17       0.6075      2.00000
     18       1.2569      2.00000
     19       1.7581      2.00000
     20       2.7973      2.00000
     21      10.4542      0.00000
     22      11.4384      0.00000
     23      11.6206      0.00000
     24      12.1584      0.00000
     25      13.0525      0.00000
     26      13.2041      0.00000
     27      13.9617      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3914      2.00000
      2     -19.3422      2.00000
      3     -14.2056      2.00000
      4     -14.1810      2.00000
      5     -11.5340      2.00000
      6     -11.5109      2.00000
      7      -8.2901      2.00000
      8      -8.1046      2.00000
      9      -6.1484      2.00000
     10      -5.9342      2.00000
     11      -4.9289      2.00000
     12      -4.8633      2.00000
     13      -3.7648      2.00000
     14      -3.1244      2.00000
     15      -1.9457      2.00000
     16      -1.7221      2.00000
     17       1.0619      2.00000
     18       1.3701      2.00000
     19       2.0594      2.00000
     20       2.4162      2.00000
     21      10.3385      0.00000
     22      11.4213      0.00000
     23      12.1278      0.00000
     24      12.2673      0.00000
     25      12.7731      0.00000
     26      13.0903      0.00000
     27      14.3246      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9535      2.00000
      2     -18.8985      2.00000
      3     -15.7116      2.00000
      4     -15.6750      2.00000
      5     -10.6627      2.00000
      6     -10.4743      2.00000
      7      -7.3945      2.00000
      8      -7.2736      2.00000
      9      -6.6948      2.00000
     10      -6.6072      2.00000
     11      -4.5748      2.00000
     12      -4.3480      2.00000
     13      -3.5542      2.00000
     14      -2.9818      2.00000
     15      -2.0278      2.00000
     16      -1.9733      2.00000
     17       0.8089      2.00000
     18       1.0341      2.00000
     19       1.4381      2.00000
     20       2.0972      2.00000
     21      10.6824      0.00000
     22      11.2314      0.00000
     23      11.6799      0.00000
     24      12.5392      0.00000
     25      13.1146      0.00000
     26      13.5462      0.00000
     27      14.1222      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6683      2.00000
      2     -17.6675      2.00000
      3     -17.6132      2.00000
      4     -17.6128      2.00000
      5      -9.2460      2.00000
      6      -9.2390      2.00000
      7      -8.9582      2.00000
      8      -8.9521      2.00000
      9      -4.3229      2.00000
     10      -4.3176      2.00000
     11      -4.1720      2.00000
     12      -4.1688      2.00000
     13      -3.2077      2.00000
     14      -3.1947      2.00000
     15      -3.1433      2.00000
     16      -3.1303      2.00000
     17       0.4924      2.00000
     18       0.4992      2.00000
     19       1.3172      2.00000
     20       1.3228      2.00000
     21      11.6822      0.00000
     22      11.6926      0.00000
     23      12.1606      0.00000
     24      12.1641      0.00000
     25      13.1984      0.00000
     26      13.2231      0.00000
     27      13.6624      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.602  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.943  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.750   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.744   0.001
 -0.002  -0.003   0.001  -0.000  -3.948  -0.002   0.001   7.752
  0.008   0.010   7.750   0.003  -0.002 -17.321  -0.007   0.003
 -0.017  -0.022   0.003   7.744   0.001  -0.007 -17.307  -0.004
  0.006   0.008  -0.002   0.001   7.752   0.003  -0.004 -17.324
 total augmentation occupancy for first ion, spin component:           1
  7.311  -3.231  -0.094   0.084  -0.006  -0.025   0.032  -0.007
 -3.231   1.523   0.097  -0.135   0.035   0.017  -0.024   0.006
 -0.094   0.097   1.527  -0.077   0.011   0.139   0.004  -0.003
  0.084  -0.135  -0.077   1.627  -0.055   0.004   0.130   0.002
 -0.006   0.035   0.011  -0.055   1.491  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0034
    FORHF :  cpu time  149.9922: real time  150.5805
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.1163: real time    0.1166
    FORCOR:  cpu time    0.0982: real time    0.0984
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96706

 E6    (eV) :    -1.0401
 E8    (eV) :    -0.9270
 % E8        : 47.13
    FORVDW:  cpu time    0.1445: real time    0.1451

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.15441    91.15441    91.15441
  Ewald     173.66918    -1.51421 -1265.77043    -0.02971     0.05878    -1.17105
  Hartree   582.28303   481.89577  -346.93154    -0.00547     0.02891    -0.72442
  E(xc)    -131.27267  -131.47083  -132.24110    -0.00024     0.00014    -0.00020
  Local   -1280.77391 -1014.60555  1037.64310     0.02894    -0.08283     1.84089
  n-local   -71.43585   -74.56023   -83.02162    -0.00004     0.00019    -0.01018
  augment     2.50180     2.90476     4.28260     0.00015    -0.00015     0.00138
  Kinetic   672.87960   685.43400   734.25840     0.00558    -0.00458     0.05589
  Fock      -37.05472   -37.22993   -37.46765     0.00007    -0.00006     0.00018
  vdW        -1.97557    -2.00772    -1.89266    -0.00000    -0.00001    -0.00031
  -------------------------------------------------------------------------------------
  Total      -0.02471     0.00048     0.01353    -0.00072     0.00040    -0.00784
  in kB      -0.50657     0.00987     0.27730    -0.01484     0.00821    -0.16064
  external pressure =       -0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.15
      direct lattice vectors                 reciprocal lattice vectors
     3.985777783  0.000071956 -0.003025063     0.250973787  0.000003698  0.107682573
    -0.000098014  4.288987068  0.000081150     0.000078788  0.233153217  0.109355260
    -1.961991911 -2.144130147  4.572852014     0.000166024 -0.000004135  0.218751202

  length of vectors
     3.985778932  4.288987070  5.418272962     0.273099576  0.257524760  0.218751265


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.653E+01 -.350E+02 0.115E+03   0.831E+01 0.375E+02 -.120E+03   -.172E+01 -.242E+01 0.490E+01
   -.677E+01 0.350E+02 -.115E+03   0.856E+01 -.375E+02 0.120E+03   -.172E+01 0.242E+01 -.489E+01
   -.673E+01 -.350E+02 -.115E+03   0.852E+01 0.375E+02 0.120E+03   -.172E+01 -.242E+01 -.489E+01
   -.654E+01 0.350E+02 0.115E+03   0.832E+01 -.375E+02 -.120E+03   -.172E+01 0.242E+01 0.489E+01
   -.970E+01 -.238E+02 0.605E+02   0.113E+02 0.262E+02 -.661E+02   -.154E+01 -.229E+01 0.541E+01
   -.987E+01 0.238E+02 -.605E+02   0.115E+02 -.262E+02 0.662E+02   -.155E+01 0.229E+01 -.540E+01
   -.987E+01 -.238E+02 -.605E+02   0.115E+02 0.262E+02 0.662E+02   -.155E+01 -.229E+01 -.540E+01
   -.972E+01 0.238E+02 0.605E+02   0.113E+02 -.262E+02 -.662E+02   -.154E+01 0.230E+01 0.540E+01
   0.123E+02 -.394E+02 0.126E+03   -.199E+02 0.504E+02 -.143E+03   0.708E+01 -.101E+02 0.162E+02
   0.121E+02 0.394E+02 -.126E+03   -.198E+02 -.504E+02 0.143E+03   0.705E+01 0.101E+02 -.162E+02
   0.121E+02 -.394E+02 -.126E+03   -.197E+02 0.504E+02 0.143E+03   0.706E+01 -.102E+02 -.162E+02
   0.123E+02 0.394E+02 0.126E+03   -.199E+02 -.504E+02 -.143E+03   0.707E+01 0.101E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.561E-02 0.509E-03   -.249E-13 0.213E-13 0.000E+00   0.152E+02 0.627E-02 -.124E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34037      1.71518      4.09522        -0.008559      0.007007     -0.001947
      0.31040      0.32761      0.72076        -0.005339     -0.010207      0.009771
      2.30332      1.71473      0.71945        -0.005515      0.008777      0.008247
     -1.65244      0.32795      4.09718        -0.009085     -0.007161     -0.002383
      0.62382      2.12549      3.12701         0.004469      0.000334     -0.001452
      0.59591     -0.08339      1.68828         0.006114      0.002936      0.001249
      2.58929      2.12494      1.68718         0.004872     -0.000861      0.000083
      2.61724     -0.08308      3.12652         0.002815      0.001278     -0.005790
     -1.12195      1.66893      4.18511         0.003072      0.005305     -0.007652
      2.83380      0.37396      0.62998         0.002020     -0.007696      0.005370
      0.84086      1.66856      0.63226         0.002318      0.007165      0.002805
      0.87100      0.37431      4.18382         0.002818     -0.006876     -0.008300
 -----------------------------------------------------------------------------------
    total drift:                                0.007696      0.000747     -0.000502


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09362729 eV

  energy  without entropy=      -97.09362729  energy(sigma->0) =      -97.09362729
  enthalpy is  TOTEN    =       -97.09357852 eV   P V=        0.00004878

 d Force = 0.1651393E-06[-0.543E-07, 0.385E-06]  d Energy = 0.5875073E-07 0.106E-06
 d Force = 0.8989409E-02[ 0.899E-02, 0.899E-02]  d Ewald  = 0.1588468E-01-0.690E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1026


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0104: real time    0.0112
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0172: real time    0.0173
    ORTHCH:  cpu time    0.0147: real time    0.0147
    CHARGE:  cpu time    0.0696: real time    0.0698
 writing wavefunctions
     LOOP+:  cpu time  445.7894: real time  447.5060


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0969
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   98.1093: real time   98.5240
    CORREC:  cpu time    0.0003: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.2841: real time   98.6998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7338982E-03  (-0.5342611E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434186 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.16334911
  Ewald energy   TEWEN  =     -1094.07815661
  -Hartree energ DENC   =      -717.18677656
  -exchange      EXHF   =        92.48705886
  -V(xc)+E(xc)   XCENC  =       120.80892200
  PAW double counting   =      3695.60386538    -3705.30516642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.66679227
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12583688 eV

  energy without entropy =      -95.12583688  energy(sigma->0) =      -95.12583688
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.0279: real time   98.3406
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.1989: real time   98.5120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3738833E-03  (-0.2038177E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434778 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.16334911
  Ewald energy   TEWEN  =     -1094.07815661
  -Hartree energ DENC   =      -716.91126460
  -exchange      EXHF   =        92.48199409
  -V(xc)+E(xc)   XCENC  =       120.80215969
  PAW double counting   =      3694.92745385    -3704.62775994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.93184597
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12621076 eV

  energy without entropy =      -95.12621076  energy(sigma->0) =      -95.12621076
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   97.8586: real time   98.4250
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.0297: real time   98.5965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1278485E-03  (-0.5833886E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.16334911
  Ewald energy   TEWEN  =     -1094.07815661
  -Hartree energ DENC   =      -716.79774763
  -exchange      EXHF   =        92.48068121
  -V(xc)+E(xc)   XCENC  =       120.80039810
  PAW double counting   =      3694.15384658    -3703.85428036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.04228863
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12633861 eV

  energy without entropy =      -95.12633861  energy(sigma->0) =      -95.12633861
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.0970
    SETDIJ:  cpu time    0.0036: real time    0.0037
    TRIAL :  cpu time   98.3043: real time   98.5678
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.4749: real time   98.7388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3502576E-04  (-0.1514433E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437594 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.16334911
  Ewald energy   TEWEN  =     -1094.07815661
  -Hartree energ DENC   =      -716.82487913
  -exchange      EXHF   =        92.48188548
  -V(xc)+E(xc)   XCENC  =       120.80207537
  PAW double counting   =      3693.68400685    -3703.38514156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.01737277
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12637364 eV

  energy without entropy =      -95.12637364  energy(sigma->0) =      -95.12637364
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.0694: real time   98.5271
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.2399: real time   98.6980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7565482E-05  (-0.4749716E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437626 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.16334911
  Ewald energy   TEWEN  =     -1094.07815661
  -Hartree energ DENC   =      -716.86568825
  -exchange      EXHF   =        92.48270775
  -V(xc)+E(xc)   XCENC  =       120.80332937
  PAW double counting   =      3693.56776487    -3703.26932192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.97822514
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12638120 eV

  energy without entropy =      -95.12638120  energy(sigma->0) =      -95.12638120
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   98.0945: real time   98.4998
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0694: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.2650: real time   98.6706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2775612E-05  (-0.3254110E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437344 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.16334911
  Ewald energy   TEWEN  =     -1094.07815661
  -Hartree energ DENC   =      -716.87323365
  -exchange      EXHF   =        92.48248334
  -V(xc)+E(xc)   XCENC  =       120.80319382
  PAW double counting   =      3693.65891444    -3703.36048108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.97031298
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12638398 eV

  energy without entropy =      -95.12638398  energy(sigma->0) =      -95.12638398
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.0967
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   97.8503: real time   98.2851
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0691: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   98.0205: real time   98.4557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2139291E-05  (-0.1593598E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437303 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.16334911
  Ewald energy   TEWEN  =     -1094.07815661
  -Hartree energ DENC   =      -716.86220679
  -exchange      EXHF   =        92.48196284
  -V(xc)+E(xc)   XCENC  =       120.80258484
  PAW double counting   =      3693.74599308    -3703.44743425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.98033797
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12638612 eV

  energy without entropy =      -95.12638612  energy(sigma->0) =      -95.12638612
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.0583: real time   98.4899
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.2290: real time   98.6610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1052913E-05  (-0.6617793E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437434 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.16334911
  Ewald energy   TEWEN  =     -1094.07815661
  -Hartree energ DENC   =      -716.85696483
  -exchange      EXHF   =        92.48179225
  -V(xc)+E(xc)   XCENC  =       120.80236749
  PAW double counting   =      3693.75477913    -3703.45619111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.98522223
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12638717 eV

  energy without entropy =      -95.12638717  energy(sigma->0) =      -95.12638717
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   98.2008: real time   98.4874
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   97.6473: real time   98.2461
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time  196.0152: real time  196.9049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4517628E-06  (-0.2636407E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437534 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.16334911
  Ewald energy   TEWEN  =     -1094.07815661
  -Hartree energ DENC   =      -716.85906538
  -exchange      EXHF   =        92.48195703
  -V(xc)+E(xc)   XCENC  =       120.80246410
  PAW double counting   =      3693.73832230    -3703.43977567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.98326267
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12638762 eV

  energy without entropy =      -95.12638762  energy(sigma->0) =      -95.12638762
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8646


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8860       2 -48.8866       3 -48.8864       4 -48.8862       5 -30.2323
       6 -30.2319       7 -30.2318       8 -30.2331       9 -60.7316      10 -60.7312
      11 -60.7315      12 -60.7311
 
 
 
 E-fermi :   3.4570     XC(G=0):  -8.4611     alpha+bet :-10.9915


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8253      2.00000
      2     -16.0607      2.00000
      3     -15.3493      2.00000
      4     -15.1471      2.00000
      5     -11.6794      2.00000
      6      -9.9437      2.00000
      7      -9.1995      2.00000
      8      -7.5261      2.00000
      9      -7.1674      2.00000
     10      -6.1946      2.00000
     11      -5.5226      2.00000
     12      -4.8302      2.00000
     13      -4.2564      2.00000
     14      -3.4964      2.00000
     15      -2.1540      2.00000
     16      -1.3453      2.00000
     17       1.3447      2.00000
     18       2.1748      2.00000
     19       3.0202      2.00000
     20       3.1311      2.00000
     21      10.4215      0.00000
     22      11.0819      0.00000
     23      11.2748      0.00000
     24      12.4026      0.00000
     25      12.9362      0.00000
     26      12.9488      0.00000
     27      14.3032      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3600      2.00000
      2     -16.8897      2.00000
      3     -15.7694      2.00000
      4     -15.1708      2.00000
      5     -11.1317      2.00000
      6     -10.5398      2.00000
      7      -9.4976      2.00000
      8      -7.0610      2.00000
      9      -6.5495      2.00000
     10      -5.0117      2.00000
     11      -4.8287      2.00000
     12      -4.3393      2.00000
     13      -4.1084      2.00000
     14      -3.6508      2.00000
     15      -2.8993      2.00000
     16      -2.0644      2.00000
     17       1.6320      2.00000
     18       1.6383      2.00000
     19       2.2973      2.00000
     20       2.6941      2.00000
     21      10.6420      0.00000
     22      11.9242      0.00000
     23      12.2534      0.00000
     24      12.3523      0.00000
     25      13.1976      0.00000
     26      13.2432      0.00000
     27      13.7446      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -18.9975      2.00000
      2     -18.9971      2.00000
      3     -15.1812      2.00000
      4     -15.1804      2.00000
      5     -11.7704      2.00000
      6     -11.7690      2.00000
      7      -6.6996      2.00000
      8      -6.6985      2.00000
      9      -5.9176      2.00000
     10      -5.9170      2.00000
     11      -4.7542      2.00000
     12      -4.7539      2.00000
     13      -3.0764      2.00000
     14      -3.0756      2.00000
     15      -2.8489      2.00000
     16      -2.8487      2.00000
     17       1.1241      2.00000
     18       1.1268      2.00000
     19       2.1014      2.00000
     20       2.1020      2.00000
     21      11.4600      0.00000
     22      11.4606      0.00000
     23      11.8506      0.00000
     24      11.8514      0.00000
     25      13.5726      0.00000
     26      13.5727      0.00000
     27      13.9962      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4509      2.00000
      2     -17.7006      2.00000
      3     -14.8675      2.00000
      4     -14.1553      2.00000
      5     -11.5733      2.00000
      6     -11.1553      2.00000
      7      -7.8336      2.00000
      8      -7.6385      2.00000
      9      -7.5280      2.00000
     10      -6.4654      2.00000
     11      -5.4761      2.00000
     12      -3.9665      2.00000
     13      -3.8205      2.00000
     14      -2.9881      2.00000
     15      -2.8980      2.00000
     16      -1.3367      2.00000
     17       1.0253      2.00000
     18       2.0411      2.00000
     19       2.5459      2.00000
     20       2.7724      2.00000
     21       9.8059      0.00000
     22      11.1865      0.00000
     23      12.0276      0.00000
     24      12.3595      0.00000
     25      12.6582      0.00000
     26      13.2786      0.00000
     27      13.6421      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9769      2.00000
      2     -17.3200      2.00000
      3     -16.5827      2.00000
      4     -14.7494      2.00000
      5     -11.5463      2.00000
      6      -9.6753      2.00000
      7      -9.0383      2.00000
      8      -6.9394      2.00000
      9      -6.4202      2.00000
     10      -5.7023      2.00000
     11      -5.4623      2.00000
     12      -3.8827      2.00000
     13      -3.7198      2.00000
     14      -3.0745      2.00000
     15      -2.8035      2.00000
     16      -1.8465      2.00000
     17       0.9701      2.00000
     18       1.5644      2.00000
     19       1.6959      2.00000
     20       2.5302      2.00000
     21      10.2710      0.00000
     22      11.4039      0.00000
     23      12.0579      0.00000
     24      12.6825      0.00000
     25      12.8990      0.00000
     26      13.4532      0.00000
     27      13.9043      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6655      2.00000
      2     -18.6271      2.00000
      3     -16.1985      2.00000
      4     -16.1559      2.00000
      5     -10.8226      2.00000
      6     -10.6803      2.00000
      7      -7.6037      2.00000
      8      -7.4428      2.00000
      9      -5.4137      2.00000
     10      -5.1154      2.00000
     11      -4.5613      2.00000
     12      -4.3698      2.00000
     13      -3.1098      2.00000
     14      -3.0704      2.00000
     15      -2.9765      2.00000
     16      -2.8285      2.00000
     17       0.8188      2.00000
     18       1.2025      2.00000
     19       1.2709      2.00000
     20       1.9330      2.00000
     21      11.1539      0.00000
     22      11.2444      0.00000
     23      11.9012      0.00000
     24      12.2425      0.00000
     25      13.2022      0.00000
     26      13.6654      0.00000
     27      14.2257      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0059      2.00000
      2     -17.2837      2.00000
      3     -16.5592      2.00000
      4     -14.7483      2.00000
      5     -11.4655      2.00000
      6      -9.7404      2.00000
      7      -9.0928      2.00000
      8      -7.0802      2.00000
      9      -6.2586      2.00000
     10      -5.7675      2.00000
     11      -5.3956      2.00000
     12      -3.9706      2.00000
     13      -3.7537      2.00000
     14      -3.2545      2.00000
     15      -2.7966      2.00000
     16      -1.8940      2.00000
     17       1.3700      2.00000
     18       1.6690      2.00000
     19       2.0174      2.00000
     20       2.1215      2.00000
     21      10.0007      0.00000
     22      11.8001      0.00000
     23      11.9619      0.00000
     24      12.9384      0.00000
     25      12.9869      0.00000
     26      13.6229      0.00000
     27      13.9205      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3889      2.00000
      2     -19.3400      2.00000
      3     -14.2032      2.00000
      4     -14.1788      2.00000
      5     -11.5324      2.00000
      6     -11.5080      2.00000
      7      -8.2872      2.00000
      8      -8.1027      2.00000
      9      -6.1466      2.00000
     10      -5.9321      2.00000
     11      -4.9272      2.00000
     12      -4.8612      2.00000
     13      -3.7642      2.00000
     14      -3.1218      2.00000
     15      -1.9458      2.00000
     16      -1.7199      2.00000
     17       1.0619      2.00000
     18       1.3719      2.00000
     19       2.0605      2.00000
     20       2.4166      2.00000
     21      10.3405      0.00000
     22      11.4223      0.00000
     23      12.1283      0.00000
     24      12.2668      0.00000
     25      12.7708      0.00000
     26      13.0918      0.00000
     27      14.3260      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9510      2.00000
      2     -18.8962      2.00000
      3     -15.7093      2.00000
      4     -15.6723      2.00000
      5     -10.6612      2.00000
      6     -10.4726      2.00000
      7      -7.3929      2.00000
      8      -7.2717      2.00000
      9      -6.6926      2.00000
     10      -6.6044      2.00000
     11      -4.5721      2.00000
     12      -4.3460      2.00000
     13      -3.5533      2.00000
     14      -2.9791      2.00000
     15      -2.0260      2.00000
     16      -1.9711      2.00000
     17       0.8084      2.00000
     18       1.0354      2.00000
     19       1.4380      2.00000
     20       2.0983      2.00000
     21      10.6837      0.00000
     22      11.2324      0.00000
     23      11.6809      0.00000
     24      12.5394      0.00000
     25      13.1127      0.00000
     26      13.5481      0.00000
     27      14.1229      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6659      2.00000
      2     -17.6651      2.00000
      3     -17.6106      2.00000
      4     -17.6102      2.00000
      5      -9.2453      2.00000
      6      -9.2375      2.00000
      7      -8.9572      2.00000
      8      -8.9503      2.00000
      9      -4.3207      2.00000
     10      -4.3158      2.00000
     11      -4.1684      2.00000
     12      -4.1653      2.00000
     13      -3.2052      2.00000
     14      -3.1926      2.00000
     15      -3.1404      2.00000
     16      -3.1278      2.00000
     17       0.4913      2.00000
     18       0.4986      2.00000
     19       1.3183      2.00000
     20       1.3239      2.00000
     21      11.6837      0.00000
     22      11.6931      0.00000
     23      12.1607      0.00000
     24      12.1652      0.00000
     25      13.1988      0.00000
     26      13.2236      0.00000
     27      13.6533      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7952      2.00000
      2     -16.1370      2.00000
      3     -15.3684      2.00000
      4     -15.1664      2.00000
      5     -11.6793      2.00000
      6      -9.8864      2.00000
      7      -9.3599      2.00000
      8      -7.6963      2.00000
      9      -6.7236      2.00000
     10      -6.1583      2.00000
     11      -5.2983      2.00000
     12      -5.0714      2.00000
     13      -3.8640      2.00000
     14      -3.4647      2.00000
     15      -2.2243      2.00000
     16      -1.3973      2.00000
     17       1.0417      2.00000
     18       2.1271      2.00000
     19       2.6100      2.00000
     20       3.4145      2.00000
     21      10.4437      0.00000
     22      10.7734      0.00000
     23      11.1543      0.00000
     24      11.4064      0.00000
     25      12.4674      0.00000
     26      12.8945      0.00000
     27      15.0794      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3180      2.00000
      2     -16.9223      2.00000
      3     -15.8659      2.00000
      4     -15.1856      2.00000
      5     -11.0431      2.00000
      6     -10.6020      2.00000
      7      -9.4693      2.00000
      8      -7.3757      2.00000
      9      -6.1289      2.00000
     10      -4.8815      2.00000
     11      -4.7346      2.00000
     12      -4.2534      2.00000
     13      -3.9196      2.00000
     14      -3.8089      2.00000
     15      -2.9653      2.00000
     16      -1.8002      2.00000
     17       1.0619      2.00000
     18       1.6328      2.00000
     19       1.7822      2.00000
     20       3.0874      2.00000
     21      10.4545      0.00000
     22      11.1281      0.00000
     23      12.0871      0.00000
     24      12.4443      0.00000
     25      12.8800      0.00000
     26      12.9438      0.00000
     27      14.2165      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0237      2.00000
      2     -18.9692      2.00000
      3     -15.2151      2.00000
      4     -15.1498      2.00000
      5     -11.8108      2.00000
      6     -11.7301      2.00000
      7      -6.6999      2.00000
      8      -6.6598      2.00000
      9      -6.1908      2.00000
     10      -5.5882      2.00000
     11      -5.0038      2.00000
     12      -4.5878      2.00000
     13      -3.0773      2.00000
     14      -3.0719      2.00000
     15      -2.9008      2.00000
     16      -2.7981      2.00000
     17       0.8375      2.00000
     18       1.5749      2.00000
     19       1.5971      2.00000
     20       2.5000      2.00000
     21      10.8793      0.00000
     22      11.7912      0.00000
     23      11.7921      0.00000
     24      11.9943      0.00000
     25      13.4791      0.00000
     26      13.6083      0.00000
     27      13.8381      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3595      2.00000
      2     -16.8887      2.00000
      3     -15.7705      2.00000
      4     -15.1714      2.00000
      5     -11.1351      2.00000
      6     -10.5423      2.00000
      7      -9.4972      2.00000
      8      -7.0674      2.00000
      9      -6.5397      2.00000
     10      -5.0001      2.00000
     11      -4.8353      2.00000
     12      -4.3324      2.00000
     13      -4.1131      2.00000
     14      -3.6516      2.00000
     15      -2.8972      2.00000
     16      -2.0624      2.00000
     17       1.6336      2.00000
     18       1.6353      2.00000
     19       2.3129      2.00000
     20       2.6797      2.00000
     21      10.6418      0.00000
     22      11.9077      0.00000
     23      12.2335      0.00000
     24      12.3547      0.00000
     25      13.1955      0.00000
     26      13.2333      0.00000
     27      13.7244      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4076      2.00000
      2     -17.7558      2.00000
      3     -14.8928      2.00000
      4     -14.2188      2.00000
      5     -11.5478      2.00000
      6     -11.2297      2.00000
      7      -7.8203      2.00000
      8      -7.5339      2.00000
      9      -7.3870      2.00000
     10      -6.6513      2.00000
     11      -4.9146      2.00000
     12      -4.0184      2.00000
     13      -3.7921      2.00000
     14      -3.1003      2.00000
     15      -2.8858      2.00000
     16      -1.2861      2.00000
     17       0.7065      2.00000
     18       1.9368      2.00000
     19       2.1334      2.00000
     20       3.1278      2.00000
     21      10.2175      0.00000
     22      10.8906      0.00000
     23      11.4073      0.00000
     24      11.8215      0.00000
     25      12.3711      0.00000
     26      13.1695      0.00000
     27      14.3577      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9464      2.00000
      2     -17.3576      2.00000
      3     -16.6041      2.00000
      4     -14.7537      2.00000
      5     -11.6269      2.00000
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     10      -5.6691      2.00000
     11      -5.5511      2.00000
     12      -3.7458      2.00000
     13      -3.7179      2.00000
     14      -2.8981      2.00000
     15      -2.8327      2.00000
     16      -1.7897      2.00000
     17       0.6067      2.00000
     18       1.2570      2.00000
     19       1.7587      2.00000
     20       2.7987      2.00000
     21      10.4543      0.00000
     22      11.4396      0.00000
     23      11.6212      0.00000
     24      12.1580      0.00000
     25      13.0545      0.00000
     26      13.2054      0.00000
     27      13.9608      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6647      2.00000
      2     -18.6262      2.00000
      3     -16.1995      2.00000
      4     -16.1569      2.00000
      5     -10.8268      2.00000
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     10      -5.1283      2.00000
     11      -4.5544      2.00000
     12      -4.3677      2.00000
     13      -3.1086      2.00000
     14      -3.0685      2.00000
     15      -2.9710      2.00000
     16      -2.8211      2.00000
     17       0.8271      2.00000
     18       1.1986      2.00000
     19       1.2709      2.00000
     20       1.9202      2.00000
     21      11.1470      0.00000
     22      11.2471      0.00000
     23      11.9055      0.00000
     24      12.2491      0.00000
     25      13.1858      0.00000
     26      13.6693      0.00000
     27      14.2275      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9763      2.00000
      2     -17.3208      2.00000
      3     -16.5812      2.00000
      4     -14.7510      2.00000
      5     -11.5503      2.00000
      6      -9.6733      2.00000
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      8      -6.9337      2.00000
      9      -6.4230      2.00000
     10      -5.6901      2.00000
     11      -5.4635      2.00000
     12      -3.8791      2.00000
     13      -3.7283      2.00000
     14      -3.0699      2.00000
     15      -2.8029      2.00000
     16      -1.8422      2.00000
     17       0.9630      2.00000
     18       1.5674      2.00000
     19       1.7132      2.00000
     20       2.5118      2.00000
     21      10.2764      0.00000
     22      11.3948      0.00000
     23      12.0511      0.00000
     24      12.6732      0.00000
     25      12.8841      0.00000
     26      13.4763      0.00000
     27      13.9032      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3962      2.00000
      2     -19.3324      2.00000
      3     -14.1981      2.00000
      4     -14.1848      2.00000
      5     -11.6018      2.00000
      6     -11.4383      2.00000
      7      -8.2994      2.00000
      8      -8.0702      2.00000
      9      -6.1205      2.00000
     10      -5.9944      2.00000
     11      -4.9823      2.00000
     12      -4.7690      2.00000
     13      -3.8099      2.00000
     14      -3.1276      2.00000
     15      -1.9942      2.00000
     16      -1.6540      2.00000
     17       1.2588      2.00000
     18       1.3037      2.00000
     19       1.8087      2.00000
     20       2.5826      2.00000
     21      10.2715      0.00000
     22      11.6178      0.00000
     23      11.8446      0.00000
     24      12.3699      0.00000
     25      12.5040      0.00000
     26      13.3702      0.00000
     27      14.0572      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9513      2.00000
      2     -18.8959      2.00000
      3     -15.7089      2.00000
      4     -15.6727      2.00000
      5     -10.6641      2.00000
      6     -10.4697      2.00000
      7      -7.3876      2.00000
      8      -7.2771      2.00000
      9      -6.6918      2.00000
     10      -6.6056      2.00000
     11      -4.5747      2.00000
     12      -4.3404      2.00000
     13      -3.5594      2.00000
     14      -2.9761      2.00000
     15      -2.0233      2.00000
     16      -1.9736      2.00000
     17       0.8039      2.00000
     18       1.0422      2.00000
     19       1.4451      2.00000
     20       2.0889      2.00000
     21      10.6826      0.00000
     22      11.2377      0.00000
     23      11.6741      0.00000
     24      12.5421      0.00000
     25      13.1062      0.00000
     26      13.5518      0.00000
     27      14.1320      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6598      2.00000
      2     -17.6594      2.00000
      3     -17.6167      2.00000
      4     -17.6162      2.00000
      5      -9.1295      2.00000
      6      -9.1290      2.00000
      7      -9.0733      2.00000
      8      -9.0729      2.00000
      9      -4.3159      2.00000
     10      -4.3156      2.00000
     11      -4.1650      2.00000
     12      -4.1647      2.00000
     13      -3.1757      2.00000
     14      -3.1750      2.00000
     15      -3.1547      2.00000
     16      -3.1541      2.00000
     17       0.7579      2.00000
     18       0.7586      2.00000
     19       1.0267      2.00000
     20       1.0273      2.00000
     21      11.7850      0.00000
     22      11.7858      0.00000
     23      12.1654      0.00000
     24      12.1662      0.00000
     25      13.3826      0.00000
     26      13.3832      0.00000
     27      13.5321      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9512      2.00000
      2     -18.8960      2.00000
      3     -15.7089      2.00000
      4     -15.6727      2.00000
      5     -10.6640      2.00000
      6     -10.4696      2.00000
      7      -7.3879      2.00000
      8      -7.2770      2.00000
      9      -6.6916      2.00000
     10      -6.6058      2.00000
     11      -4.5750      2.00000
     12      -4.3401      2.00000
     13      -3.5595      2.00000
     14      -2.9763      2.00000
     15      -2.0236      2.00000
     16      -1.9732      2.00000
     17       0.8038      2.00000
     18       1.0422      2.00000
     19       1.4457      2.00000
     20       2.0884      2.00000
     21      10.6831      0.00000
     22      11.2375      0.00000
     23      11.6740      0.00000
     24      12.5425      0.00000
     25      13.1068      0.00000
     26      13.5512      0.00000
     27      14.1279      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4509      2.00000
      2     -17.7006      2.00000
      3     -14.8675      2.00000
      4     -14.1554      2.00000
      5     -11.5734      2.00000
      6     -11.1553      2.00000
      7      -7.8340      2.00000
      8      -7.6386      2.00000
      9      -7.5278      2.00000
     10      -6.4655      2.00000
     11      -5.4758      2.00000
     12      -3.9664      2.00000
     13      -3.8205      2.00000
     14      -2.9883      2.00000
     15      -2.8978      2.00000
     16      -1.3366      2.00000
     17       1.0255      2.00000
     18       2.0409      2.00000
     19       2.5458      2.00000
     20       2.7722      2.00000
     21       9.8059      0.00000
     22      11.1866      0.00000
     23      12.0281      0.00000
     24      12.3591      0.00000
     25      12.6585      0.00000
     26      13.2769      0.00000
     27      13.6419      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9769      2.00000
      2     -17.3199      2.00000
      3     -16.5826      2.00000
      4     -14.7496      2.00000
      5     -11.5465      2.00000
      6      -9.6754      2.00000
      7      -9.0378      2.00000
      8      -6.9393      2.00000
      9      -6.4203      2.00000
     10      -5.7023      2.00000
     11      -5.4626      2.00000
     12      -3.8830      2.00000
     13      -3.7199      2.00000
     14      -3.0739      2.00000
     15      -2.8039      2.00000
     16      -1.8461      2.00000
     17       0.9710      2.00000
     18       1.5638      2.00000
     19       1.6961      2.00000
     20       2.5296      2.00000
     21      10.2712      0.00000
     22      11.4040      0.00000
     23      12.0578      0.00000
     24      12.6826      0.00000
     25      12.8984      0.00000
     26      13.4525      0.00000
     27      13.9028      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6655      2.00000
      2     -18.6271      2.00000
      3     -16.1984      2.00000
      4     -16.1559      2.00000
      5     -10.8231      2.00000
      6     -10.6798      2.00000
      7      -7.6032      2.00000
      8      -7.4434      2.00000
      9      -5.4138      2.00000
     10      -5.1152      2.00000
     11      -4.5615      2.00000
     12      -4.3696      2.00000
     13      -3.1096      2.00000
     14      -3.0701      2.00000
     15      -2.9765      2.00000
     16      -2.8290      2.00000
     17       0.8192      2.00000
     18       1.2025      2.00000
     19       1.2712      2.00000
     20       1.9323      2.00000
     21      11.1537      0.00000
     22      11.2442      0.00000
     23      11.9012      0.00000
     24      12.2428      0.00000
     25      13.2029      0.00000
     26      13.6656      0.00000
     27      14.2251      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0059      2.00000
      2     -17.2837      2.00000
      3     -16.5592      2.00000
      4     -14.7482      2.00000
      5     -11.4654      2.00000
      6      -9.7403      2.00000
      7      -9.0933      2.00000
      8      -7.0804      2.00000
      9      -6.2589      2.00000
     10      -5.7675      2.00000
     11      -5.3949      2.00000
     12      -3.9697      2.00000
     13      -3.7537      2.00000
     14      -3.2550      2.00000
     15      -2.7968      2.00000
     16      -1.8943      2.00000
     17       1.3696      2.00000
     18       1.6694      2.00000
     19       2.0177      2.00000
     20       2.1212      2.00000
     21      10.0004      0.00000
     22      11.7999      0.00000
     23      11.9617      0.00000
     24      12.9390      0.00000
     25      12.9881      0.00000
     26      13.6229      0.00000
     27      13.9209      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7643      2.00000
      2     -16.2135      2.00000
      3     -15.3873      2.00000
      4     -15.1855      2.00000
      5     -11.6796      2.00000
      6      -9.8287      2.00000
      7      -9.4963      2.00000
      8      -7.7589      2.00000
      9      -6.3829      2.00000
     10      -6.1206      2.00000
     11      -5.2441      2.00000
     12      -5.0400      2.00000
     13      -3.5813      2.00000
     14      -3.4271      2.00000
     15      -2.3404      2.00000
     16      -1.4541      2.00000
     17       0.7872      2.00000
     18       2.1814      2.00000
     19       2.4018      2.00000
     20       3.3723      2.00000
     21      10.2899      0.00000
     22      10.5139      0.00000
     23      10.8389      0.00000
     24      11.3511      0.00000
     25      11.9159      0.00000
     26      12.8172      0.00000
     27      15.4402      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3176      2.00000
      2     -16.9213      2.00000
      3     -15.8670      2.00000
      4     -15.1862      2.00000
      5     -11.0466      2.00000
      6     -10.6044      2.00000
      7      -9.4689      2.00000
      8      -7.3775      2.00000
      9      -6.1239      2.00000
     10      -4.8755      2.00000
     11      -4.7325      2.00000
     12      -4.2449      2.00000
     13      -3.9283      2.00000
     14      -3.8114      2.00000
     15      -2.9626      2.00000
     16      -1.7983      2.00000
     17       1.0572      2.00000
     18       1.6475      2.00000
     19       1.7851      2.00000
     20       3.0737      2.00000
     21      10.4480      0.00000
     22      11.1234      0.00000
     23      12.0807      0.00000
     24      12.4355      0.00000
     25      12.8734      0.00000
     26      12.9429      0.00000
     27      14.1974      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.9963      2.00000
      2     -18.9959      2.00000
      3     -15.1831      2.00000
      4     -15.1822      2.00000
      5     -11.7744      2.00000
      6     -11.7730      2.00000
      7      -6.6872      2.00000
      8      -6.6858      2.00000
      9      -5.9328      2.00000
     10      -5.9321      2.00000
     11      -4.7466      2.00000
     12      -4.7463      2.00000
     13      -3.0660      2.00000
     14      -3.0655      2.00000
     15      -2.8510      2.00000
     16      -2.8506      2.00000
     17       1.1384      2.00000
     18       1.1414      2.00000
     19       2.0846      2.00000
     20       2.0850      2.00000
     21      11.4404      0.00000
     22      11.4419      0.00000
     23      11.8476      0.00000
     24      11.8488      0.00000
     25      13.5629      0.00000
     26      13.5634      0.00000
     27      13.9867      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4076      2.00000
      2     -17.7558      2.00000
      3     -14.8928      2.00000
      4     -14.2188      2.00000
      5     -11.5478      2.00000
      6     -11.2297      2.00000
      7      -7.8205      2.00000
      8      -7.5341      2.00000
      9      -7.3869      2.00000
     10      -6.6513      2.00000
     11      -4.9143      2.00000
     12      -4.0182      2.00000
     13      -3.7922      2.00000
     14      -3.1003      2.00000
     15      -2.8857      2.00000
     16      -1.2860      2.00000
     17       0.7066      2.00000
     18       1.9366      2.00000
     19       2.1335      2.00000
     20       3.1276      2.00000
     21      10.2174      0.00000
     22      10.8902      0.00000
     23      11.4073      0.00000
     24      11.8223      0.00000
     25      12.3707      0.00000
     26      13.1694      0.00000
     27      14.3564      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9762      2.00000
      2     -17.3208      2.00000
      3     -16.5812      2.00000
      4     -14.7509      2.00000
      5     -11.5502      2.00000
      6      -9.6733      2.00000
      7      -9.0453      2.00000
      8      -6.9339      2.00000
      9      -6.4232      2.00000
     10      -5.6902      2.00000
     11      -5.4627      2.00000
     12      -3.8783      2.00000
     13      -3.7282      2.00000
     14      -3.0696      2.00000
     15      -2.8035      2.00000
     16      -1.8426      2.00000
     17       0.9629      2.00000
     18       1.5677      2.00000
     19       1.7128      2.00000
     20       2.5118      2.00000
     21      10.2762      0.00000
     22      11.3945      0.00000
     23      12.0513      0.00000
     24      12.6739      0.00000
     25      12.8844      0.00000
     26      13.4756      0.00000
     27      13.9036      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6647      2.00000
      2     -18.6263      2.00000
      3     -16.1995      2.00000
      4     -16.1569      2.00000
      5     -10.8271      2.00000
      6     -10.6843      2.00000
      7      -7.5957      2.00000
      8      -7.4348      2.00000
      9      -5.4215      2.00000
     10      -5.1283      2.00000
     11      -4.5544      2.00000
     12      -4.3675      2.00000
     13      -3.1083      2.00000
     14      -3.0682      2.00000
     15      -2.9711      2.00000
     16      -2.8215      2.00000
     17       0.8274      2.00000
     18       1.1995      2.00000
     19       1.2701      2.00000
     20       1.9199      2.00000
     21      11.1466      0.00000
     22      11.2471      0.00000
     23      11.9056      0.00000
     24      12.2496      0.00000
     25      13.1860      0.00000
     26      13.6695      0.00000
     27      14.2281      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9464      2.00000
      2     -17.3576      2.00000
      3     -16.6041      2.00000
      4     -14.7538      2.00000
      5     -11.6271      2.00000
      6      -9.6108      2.00000
      7      -8.9846      2.00000
      8      -6.6645      2.00000
      9      -6.6527      2.00000
     10      -5.6691      2.00000
     11      -5.5516      2.00000
     12      -3.7462      2.00000
     13      -3.7179      2.00000
     14      -2.8982      2.00000
     15      -2.8328      2.00000
     16      -1.7892      2.00000
     17       0.6074      2.00000
     18       1.2569      2.00000
     19       1.7587      2.00000
     20       2.7983      2.00000
     21      10.4550      0.00000
     22      11.4389      0.00000
     23      11.6212      0.00000
     24      12.1581      0.00000
     25      13.0538      0.00000
     26      13.2054      0.00000
     27      13.9614      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3891      2.00000
      2     -19.3398      2.00000
      3     -14.2033      2.00000
      4     -14.1787      2.00000
      5     -11.5319      2.00000
      6     -11.5087      2.00000
      7      -8.2879      2.00000
      8      -8.1022      2.00000
      9      -6.1463      2.00000
     10      -5.9321      2.00000
     11      -4.9271      2.00000
     12      -4.8612      2.00000
     13      -3.7636      2.00000
     14      -3.1224      2.00000
     15      -1.9447      2.00000
     16      -1.7206      2.00000
     17       1.0626      2.00000
     18       1.3715      2.00000
     19       2.0598      2.00000
     20       2.4168      2.00000
     21      10.3403      0.00000
     22      11.4217      0.00000
     23      12.1279      0.00000
     24      12.2676      0.00000
     25      12.7712      0.00000
     26      13.0908      0.00000
     27      14.3255      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9511      2.00000
      2     -18.8961      2.00000
      3     -15.7091      2.00000
      4     -15.6725      2.00000
      5     -10.6613      2.00000
      6     -10.4727      2.00000
      7      -7.3929      2.00000
      8      -7.2718      2.00000
      9      -6.6924      2.00000
     10      -6.6045      2.00000
     11      -4.5724      2.00000
     12      -4.3455      2.00000
     13      -3.5529      2.00000
     14      -2.9796      2.00000
     15      -2.0258      2.00000
     16      -1.9712      2.00000
     17       0.8092      2.00000
     18       1.0349      2.00000
     19       1.4381      2.00000
     20       2.0977      2.00000
     21      10.6840      0.00000
     22      11.2323      0.00000
     23      11.6807      0.00000
     24      12.5399      0.00000
     25      13.1134      0.00000
     26      13.5468      0.00000
     27      14.1230      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6658      2.00000
      2     -17.6650      2.00000
      3     -17.6107      2.00000
      4     -17.6102      2.00000
      5      -9.2449      2.00000
      6      -9.2381      2.00000
      7      -8.9568      2.00000
      8      -8.9506      2.00000
      9      -4.3205      2.00000
     10      -4.3152      2.00000
     11      -4.1690      2.00000
     12      -4.1658      2.00000
     13      -3.2052      2.00000
     14      -3.1924      2.00000
     15      -3.1406      2.00000
     16      -3.1275      2.00000
     17       0.4923      2.00000
     18       0.4991      2.00000
     19       1.3177      2.00000
     20       1.3230      2.00000
     21      11.6834      0.00000
     22      11.6936      0.00000
     23      12.1613      0.00000
     24      12.1648      0.00000
     25      13.1988      0.00000
     26      13.2232      0.00000
     27      13.6627      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.602  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.943  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.750   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.744   0.001
 -0.002  -0.003   0.001  -0.000  -3.948  -0.002   0.001   7.752
  0.008   0.010   7.750   0.003  -0.002 -17.320  -0.007   0.003
 -0.017  -0.022   0.003   7.744   0.001  -0.007 -17.306  -0.004
  0.006   0.008  -0.002   0.001   7.752   0.003  -0.004 -17.324
 total augmentation occupancy for first ion, spin component:           1
  7.309  -3.230  -0.094   0.083  -0.006  -0.025   0.032  -0.007
 -3.230   1.523   0.097  -0.135   0.035   0.017  -0.024   0.006
 -0.094   0.097   1.526  -0.077   0.011   0.139   0.004  -0.003
  0.083  -0.135  -0.077   1.626  -0.055   0.004   0.130   0.002
 -0.006   0.035   0.011  -0.055   1.491  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  149.9875: real time  150.4147
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.1161: real time    0.1165
    FORCOR:  cpu time    0.0980: real time    0.0984
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96726

 E6    (eV) :    -1.0402
 E8    (eV) :    -0.9271
 % E8        : 47.13
    FORVDW:  cpu time    0.1450: real time    0.1460

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.16335    91.16335    91.16335
  Ewald     173.22772    -2.17101 -1265.13712    -0.02359     0.05164    -1.19141
  Hartree   581.91481   481.45687  -346.51023    -0.00429     0.02650    -0.74518
  E(xc)    -131.26884  -131.46780  -132.23691    -0.00020     0.00012    -0.00016
  Local   -1279.97481 -1013.54484  1036.59324     0.02301    -0.07430     1.88416
  n-local   -71.42601   -74.54881   -83.00405    -0.00013     0.00018    -0.01034
  augment     2.50185     2.90503     4.28179     0.00013    -0.00013     0.00137
  Kinetic   672.86202   685.41804   734.19959     0.00523    -0.00383     0.05514
  Fock      -37.05234   -37.22711   -37.46477     0.00006    -0.00004     0.00015
  vdW        -1.97574    -2.00788    -1.89306    -0.00000    -0.00001    -0.00030
  -------------------------------------------------------------------------------------
  Total      -0.02800    -0.02416    -0.00819     0.00023     0.00013    -0.00658
  in kB      -0.57405    -0.49535    -0.16786     0.00479     0.00268    -0.13491
  external pressure =       -0.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.14
      direct lattice vectors                 reciprocal lattice vectors
     3.985669843  0.000057893 -0.003130889     0.250983455  0.000004683  0.107696891
    -0.000113149  4.288987083  0.000077172     0.000082522  0.233153318  0.109363237
    -1.962052831 -2.144127468  4.572581779     0.000171849 -0.000003932  0.218766726

  length of vectors
     3.985671074  4.288987085  5.418065894     0.273114106  0.257528240  0.218766794


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.655E+01 -.350E+02 0.115E+03   0.833E+01 0.375E+02 -.120E+03   -.172E+01 -.242E+01 0.490E+01
   -.679E+01 0.350E+02 -.115E+03   0.858E+01 -.375E+02 0.120E+03   -.172E+01 0.242E+01 -.489E+01
   -.675E+01 -.350E+02 -.115E+03   0.854E+01 0.375E+02 0.120E+03   -.172E+01 -.242E+01 -.489E+01
   -.655E+01 0.350E+02 0.115E+03   0.834E+01 -.375E+02 -.120E+03   -.172E+01 0.242E+01 0.489E+01
   -.971E+01 -.238E+02 0.605E+02   0.113E+02 0.262E+02 -.661E+02   -.154E+01 -.229E+01 0.540E+01
   -.988E+01 0.238E+02 -.605E+02   0.115E+02 -.262E+02 0.661E+02   -.155E+01 0.229E+01 -.540E+01
   -.989E+01 -.238E+02 -.605E+02   0.115E+02 0.262E+02 0.661E+02   -.156E+01 -.229E+01 -.540E+01
   -.972E+01 0.238E+02 0.605E+02   0.113E+02 -.262E+02 -.661E+02   -.154E+01 0.229E+01 0.540E+01
   0.123E+02 -.395E+02 0.126E+03   -.200E+02 0.504E+02 -.143E+03   0.708E+01 -.102E+02 0.162E+02
   0.121E+02 0.394E+02 -.126E+03   -.198E+02 -.504E+02 0.143E+03   0.706E+01 0.102E+02 -.162E+02
   0.121E+02 -.394E+02 -.126E+03   -.198E+02 0.504E+02 0.143E+03   0.706E+01 -.102E+02 -.162E+02
   0.123E+02 0.394E+02 0.126E+03   -.200E+02 -.504E+02 -.143E+03   0.708E+01 0.102E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.389E-02 -.589E-03   0.355E-14 0.142E-13 -.284E-13   0.152E+02 0.424E-02 0.112E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.34009      1.71509      4.09478        -0.004820      0.006754      0.000723
      0.31030      0.32763      0.72095        -0.003497     -0.008183      0.001932
      2.30316      1.71464      0.71955        -0.003780      0.007711      0.001034
     -1.65267      0.32800      4.09671        -0.005511     -0.007256     -0.000190
      0.62400      2.12552      3.12671         0.002497      0.000075      0.000778
      0.59627     -0.08330      1.68836         0.004891      0.001894     -0.000038
      2.58954      2.12495      1.68711         0.003669     -0.000325     -0.000965
      2.61726     -0.08302      3.12594         0.001223      0.001289     -0.002128
     -1.12225      1.66912      4.18454         0.001043      0.003683     -0.001285
      2.83353      0.37368      0.63021         0.001431     -0.005370      0.002239
      0.84065      1.66876      0.63241         0.001949      0.004342      0.000040
      0.87064      0.37404      4.18315         0.000906     -0.004613     -0.002141
 -----------------------------------------------------------------------------------
    total drift:                                0.003648      0.000339      0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09364927 eV

  energy  without entropy=      -97.09364927  energy(sigma->0) =      -97.09364927
  enthalpy is  TOTEN    =       -97.09360050 eV   P V=        0.00004877

 d Force = 0.1921347E-04[ 0.112E-04, 0.272E-04]  d Energy = 0.2198409E-04-0.277E-05
 d Force = 0.3798022E+00[ 0.380E+00, 0.380E+00]  d Ewald  = 0.4649579E+00-0.852E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1023: real time    0.1026


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000022  1 .order   -0.000020   -0.000027   -0.000013
  (g-gl).g = 0.145E-04      g.g   = 0.122E-04  gl.gl    = 0.193E-04
 g(Force)  = 0.114E-04   g(Stress)= 0.739E-06 ortho     =-0.145E-05
 gamma     =   0.75240
 trial     =   2.46969
 opt step  =   4.68459  (harmonic =   4.68459) maximal distance =0.00079293
 next E    =   -97.093604   (d E  =  -0.00003)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0104: real time    0.0111
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0171
    ORTHCH:  cpu time    0.0148: real time    0.0148
    CHARGE:  cpu time    0.0710: real time    0.0713
 writing wavefunctions
     LOOP+:  cpu time 1132.5461: real time 1137.1599


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0043: real time    0.0043
    TRIAL :  cpu time   98.2047: real time   98.4745
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.3778: real time   98.6485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6189093E-03  (-0.4326817E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4432029 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17136614
  Ewald energy   TEWEN  =     -1094.49513328
  -Hartree energ DENC   =      -716.80723185
  -exchange      EXHF   =        92.48382982
  -V(xc)+E(xc)   XCENC  =       120.80518300
  PAW double counting   =      3694.53041922    -3704.23113263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.63092830
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12576826 eV

  energy without entropy =      -95.12576826  energy(sigma->0) =      -95.12576826
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.0274: real time   98.4842
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0694: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.1982: real time   98.6554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3015367E-03  (-0.1629909E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4432547 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17136614
  Ewald energy   TEWEN  =     -1094.49513328
  -Hartree energ DENC   =      -716.55627131
  -exchange      EXHF   =        92.47918454
  -V(xc)+E(xc)   XCENC  =       120.79898086
  PAW double counting   =      3693.94606324    -3703.64584853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.87227108
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12606980 eV

  energy without entropy =      -95.12606980  energy(sigma->0) =      -95.12606980
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.0971
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   98.1925: real time   98.5843
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0693: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.3635: real time   98.7557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1017950E-03  (-0.4690254E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434181 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17136614
  Ewald energy   TEWEN  =     -1094.49513328
  -Hartree energ DENC   =      -716.45341334
  -exchange      EXHF   =        92.47798417
  -V(xc)+E(xc)   XCENC  =       120.79736704
  PAW double counting   =      3693.25993025    -3702.95982164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.97231057
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12617159 eV

  energy without entropy =      -95.12617159  energy(sigma->0) =      -95.12617159
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   97.9469: real time   98.3798
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.1179: real time   98.5513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2816328E-04  (-0.1233010E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435128 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17136614
  Ewald energy   TEWEN  =     -1094.49513328
  -Hartree energ DENC   =      -716.47861266
  -exchange      EXHF   =        92.47909184
  -V(xc)+E(xc)   XCENC  =       120.79890478
  PAW double counting   =      3692.83578142    -3702.53631195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.94914566
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12619976 eV

  energy without entropy =      -95.12619976  energy(sigma->0) =      -95.12619976
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0054: real time    0.0054
    TRIAL :  cpu time   98.3365: real time   98.7668
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0694: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.5077: real time   98.9385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6214720E-05  (-0.3991641E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435167 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17136614
  Ewald energy   TEWEN  =     -1094.49513328
  -Hartree energ DENC   =      -716.51587017
  -exchange      EXHF   =        92.47984823
  -V(xc)+E(xc)   XCENC  =       120.80005339
  PAW double counting   =      3692.72882195    -3702.42974043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.91341143
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12620597 eV

  energy without entropy =      -95.12620597  energy(sigma->0) =      -95.12620597
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.0974
    SETDIJ:  cpu time    0.0038: real time    0.0038
    TRIAL :  cpu time   98.3858: real time   98.6579
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.5569: real time   98.8295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2385563E-05  (-0.2739561E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434916 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17136614
  Ewald energy   TEWEN  =     -1094.49513328
  -Hartree energ DENC   =      -716.52263602
  -exchange      EXHF   =        92.47964449
  -V(xc)+E(xc)   XCENC  =       120.79992935
  PAW double counting   =      3692.81118392    -3702.51211343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.90630915
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12620836 eV

  energy without entropy =      -95.12620836  energy(sigma->0) =      -95.12620836
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.3229: real time   98.9120
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.4942: real time   99.0838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1806811E-05  (-0.1326016E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434883 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17136614
  Ewald energy   TEWEN  =     -1094.49513328
  -Hartree energ DENC   =      -716.51248659
  -exchange      EXHF   =        92.47916726
  -V(xc)+E(xc)   XCENC  =       120.79937056
  PAW double counting   =      3692.89207588    -3702.59289220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.91553756
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12621016 eV

  energy without entropy =      -95.12621016  energy(sigma->0) =      -95.12621016
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   98.6360: real time   98.8889
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   98.0921: real time   98.5374
    CHARGE:  cpu time    0.0699: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time  196.8999: real time  197.5985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8772131E-06  (-0.5545957E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435007 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17136614
  Ewald energy   TEWEN  =     -1094.49513328
  -Hartree energ DENC   =      -716.50769959
  -exchange      EXHF   =        92.47908812
  -V(xc)+E(xc)   XCENC  =       120.79917089
  PAW double counting   =      3692.90115009    -3702.60194094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.91999432
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12621104 eV

  energy without entropy =      -95.12621104  energy(sigma->0) =      -95.12621104
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9025


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8851       2 -48.8857       3 -48.8854       4 -48.8852       5 -30.2313
       6 -30.2316       7 -30.2314       8 -30.2319       9 -60.7309      10 -60.7306
      11 -60.7309      12 -60.7305
 
 
 
 E-fermi :   3.4599     XC(G=0):  -8.4618     alpha+bet :-10.9925


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8230      2.00000
      2     -16.0592      2.00000
      3     -15.3476      2.00000
      4     -15.1444      2.00000
      5     -11.6771      2.00000
      6      -9.9415      2.00000
      7      -9.1960      2.00000
      8      -7.5237      2.00000
      9      -7.1669      2.00000
     10      -6.1924      2.00000
     11      -5.5225      2.00000
     12      -4.8286      2.00000
     13      -4.2549      2.00000
     14      -3.4941      2.00000
     15      -2.1520      2.00000
     16      -1.3448      2.00000
     17       1.3454      2.00000
     18       2.1743      2.00000
     19       3.0209      2.00000
     20       3.1312      2.00000
     21      10.4247      0.00000
     22      11.0814      0.00000
     23      11.2744      0.00000
     24      12.3994      0.00000
     25      12.9391      0.00000
     26      12.9478      0.00000
     27      14.3044      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3577      2.00000
      2     -16.8871      2.00000
      3     -15.7680      2.00000
      4     -15.1692      2.00000
      5     -11.1294      2.00000
      6     -10.5369      2.00000
      7      -9.4954      2.00000
      8      -7.0591      2.00000
      9      -6.5480      2.00000
     10      -5.0109      2.00000
     11      -4.8262      2.00000
     12      -4.3380      2.00000
     13      -4.1064      2.00000
     14      -3.6488      2.00000
     15      -2.8975      2.00000
     16      -2.0634      2.00000
     17       1.6321      2.00000
     18       1.6385      2.00000
     19       2.2978      2.00000
     20       2.6940      2.00000
     21      10.6450      0.00000
     22      11.9247      0.00000
     23      12.2515      0.00000
     24      12.3524      0.00000
     25      13.1987      0.00000
     26      13.2423      0.00000
     27      13.7436      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -18.9951      2.00000
      2     -18.9947      2.00000
      3     -15.1797      2.00000
      4     -15.1791      2.00000
      5     -11.7677      2.00000
      6     -11.7665      2.00000
      7      -6.6979      2.00000
      8      -6.6971      2.00000
      9      -5.9153      2.00000
     10      -5.9149      2.00000
     11      -4.7530      2.00000
     12      -4.7528      2.00000
     13      -3.0741      2.00000
     14      -3.0735      2.00000
     15      -2.8466      2.00000
     16      -2.8465      2.00000
     17       1.1243      2.00000
     18       1.1264      2.00000
     19       2.1014      2.00000
     20       2.1018      2.00000
     21      11.4610      0.00000
     22      11.4616      0.00000
     23      11.8519      0.00000
     24      11.8527      0.00000
     25      13.5728      0.00000
     26      13.5728      0.00000
     27      13.9960      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4486      2.00000
      2     -17.6986      2.00000
      3     -14.8649      2.00000
      4     -14.1542      2.00000
      5     -11.5712      2.00000
      6     -11.1524      2.00000
      7      -7.8322      2.00000
      8      -7.6363      2.00000
      9      -7.5255      2.00000
     10      -6.4637      2.00000
     11      -5.4755      2.00000
     12      -3.9648      2.00000
     13      -3.8188      2.00000
     14      -2.9865      2.00000
     15      -2.8961      2.00000
     16      -1.3357      2.00000
     17       1.0257      2.00000
     18       2.0412      2.00000
     19       2.5468      2.00000
     20       2.7727      2.00000
     21       9.8073      0.00000
     22      11.1864      0.00000
     23      12.0273      0.00000
     24      12.3592      0.00000
     25      12.6585      0.00000
     26      13.2789      0.00000
     27      13.6432      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9746      2.00000
      2     -17.3180      2.00000
      3     -16.5802      2.00000
      4     -14.7478      2.00000
      5     -11.5441      2.00000
      6      -9.6735      2.00000
      7      -9.0363      2.00000
      8      -6.9377      2.00000
      9      -6.4176      2.00000
     10      -5.7011      2.00000
     11      -5.4602      2.00000
     12      -3.8816      2.00000
     13      -3.7177      2.00000
     14      -3.0726      2.00000
     15      -2.8017      2.00000
     16      -1.8449      2.00000
     17       0.9701      2.00000
     18       1.5646      2.00000
     19       1.6965      2.00000
     20       2.5305      2.00000
     21      10.2727      0.00000
     22      11.4038      0.00000
     23      12.0583      0.00000
     24      12.6827      0.00000
     25      12.8996      0.00000
     26      13.4539      0.00000
     27      13.9048      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6632      2.00000
      2     -18.6247      2.00000
      3     -16.1966      2.00000
      4     -16.1539      2.00000
      5     -10.8210      2.00000
      6     -10.6784      2.00000
      7      -7.6027      2.00000
      8      -7.4416      2.00000
      9      -5.4112      2.00000
     10      -5.1128      2.00000
     11      -4.5597      2.00000
     12      -4.3678      2.00000
     13      -3.1077      2.00000
     14      -3.0679      2.00000
     15      -2.9744      2.00000
     16      -2.8264      2.00000
     17       0.8189      2.00000
     18       1.2024      2.00000
     19       1.2708      2.00000
     20       1.9331      2.00000
     21      11.1552      0.00000
     22      11.2456      0.00000
     23      11.9019      0.00000
     24      12.2431      0.00000
     25      13.2028      0.00000
     26      13.6659      0.00000
     27      14.2259      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0037      2.00000
      2     -17.2816      2.00000
      3     -16.5566      2.00000
      4     -14.7467      2.00000
      5     -11.4632      2.00000
      6      -9.7388      2.00000
      7      -9.0910      2.00000
      8      -7.0787      2.00000
      9      -6.2556      2.00000
     10      -5.7665      2.00000
     11      -5.3932      2.00000
     12      -3.9697      2.00000
     13      -3.7513      2.00000
     14      -3.2530      2.00000
     15      -2.7948      2.00000
     16      -1.8924      2.00000
     17       1.3701      2.00000
     18       1.6696      2.00000
     19       2.0171      2.00000
     20       2.1221      2.00000
     21      10.0022      0.00000
     22      11.8006      0.00000
     23      11.9620      0.00000
     24      12.9379      0.00000
     25      12.9881      0.00000
     26      13.6241      0.00000
     27      13.9212      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3867      2.00000
      2     -19.3377      2.00000
      3     -14.2012      2.00000
      4     -14.1767      2.00000
      5     -11.5303      2.00000
      6     -11.5060      2.00000
      7      -8.2853      2.00000
      8      -8.1005      2.00000
      9      -6.1446      2.00000
     10      -5.9304      2.00000
     11      -4.9256      2.00000
     12      -4.8593      2.00000
     13      -3.7630      2.00000
     14      -3.1200      2.00000
     15      -1.9446      2.00000
     16      -1.7188      2.00000
     17       1.0626      2.00000
     18       1.3729      2.00000
     19       2.0608      2.00000
     20       2.4172      2.00000
     21      10.3422      0.00000
     22      11.4224      0.00000
     23      12.1283      0.00000
     24      12.2671      0.00000
     25      12.7694      0.00000
     26      13.0921      0.00000
     27      14.3268      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9489      2.00000
      2     -18.8939      2.00000
      3     -15.7071      2.00000
      4     -15.6700      2.00000
      5     -10.6600      2.00000
      6     -10.4711      2.00000
      7      -7.3914      2.00000
      8      -7.2702      2.00000
      9      -6.6905      2.00000
     10      -6.6019      2.00000
     11      -4.5699      2.00000
     12      -4.3436      2.00000
     13      -3.5521      2.00000
     14      -2.9771      2.00000
     15      -2.0240      2.00000
     16      -1.9693      2.00000
     17       0.8088      2.00000
     18       1.0360      2.00000
     19       1.4381      2.00000
     20       2.0986      2.00000
     21      10.6852      0.00000
     22      11.2332      0.00000
     23      11.6817      0.00000
     24      12.5401      0.00000
     25      13.1117      0.00000
     26      13.5484      0.00000
     27      14.1236      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6638      2.00000
      2     -17.6628      2.00000
      3     -17.6082      2.00000
      4     -17.6079      2.00000
      5      -9.2443      2.00000
      6      -9.2367      2.00000
      7      -8.9559      2.00000
      8      -8.9490      2.00000
      9      -4.3184      2.00000
     10      -4.3136      2.00000
     11      -4.1658      2.00000
     12      -4.1627      2.00000
     13      -3.2029      2.00000
     14      -3.1906      2.00000
     15      -3.1379      2.00000
     16      -3.1253      2.00000
     17       0.4913      2.00000
     18       0.4986      2.00000
     19       1.3186      2.00000
     20       1.3239      2.00000
     21      11.6847      0.00000
     22      11.6940      0.00000
     23      12.1614      0.00000
     24      12.1659      0.00000
     25      13.1990      0.00000
     26      13.2237      0.00000
     27      13.6541      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7929      2.00000
      2     -16.1356      2.00000
      3     -15.3667      2.00000
      4     -15.1637      2.00000
      5     -11.6769      2.00000
      6      -9.8840      2.00000
      7      -9.3566      2.00000
      8      -7.6941      2.00000
      9      -6.7224      2.00000
     10      -6.1561      2.00000
     11      -5.2979      2.00000
     12      -5.0700      2.00000
     13      -3.8624      2.00000
     14      -3.4626      2.00000
     15      -2.2224      2.00000
     16      -1.3970      2.00000
     17       1.0421      2.00000
     18       2.1266      2.00000
     19       2.6105      2.00000
     20       3.4154      2.00000
     21      10.4459      0.00000
     22      10.7727      0.00000
     23      11.1521      0.00000
     24      11.4064      0.00000
     25      12.4668      0.00000
     26      12.8973      0.00000
     27      15.0806      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3157      2.00000
      2     -16.9198      2.00000
      3     -15.8647      2.00000
      4     -15.1840      2.00000
      5     -11.0407      2.00000
      6     -10.5991      2.00000
      7      -9.4671      2.00000
      8      -7.3736      2.00000
      9      -6.1274      2.00000
     10      -4.8805      2.00000
     11      -4.7320      2.00000
     12      -4.2524      2.00000
     13      -3.9176      2.00000
     14      -3.8070      2.00000
     15      -2.9637      2.00000
     16      -1.7990      2.00000
     17       1.0616      2.00000
     18       1.6328      2.00000
     19       1.7823      2.00000
     20       3.0883      2.00000
     21      10.4552      0.00000
     22      11.1271      0.00000
     23      12.0871      0.00000
     24      12.4449      0.00000
     25      12.8813      0.00000
     26      12.9436      0.00000
     27      14.2175      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0213      2.00000
      2     -18.9667      2.00000
      3     -15.2138      2.00000
      4     -15.1483      2.00000
      5     -11.8083      2.00000
      6     -11.7274      2.00000
      7      -6.6984      2.00000
      8      -6.6585      2.00000
      9      -6.1886      2.00000
     10      -5.5853      2.00000
     11      -5.0031      2.00000
     12      -4.5865      2.00000
     13      -3.0752      2.00000
     14      -3.0700      2.00000
     15      -2.8985      2.00000
     16      -2.7958      2.00000
     17       0.8371      2.00000
     18       1.5750      2.00000
     19       1.5965      2.00000
     20       2.5005      2.00000
     21      10.8793      0.00000
     22      11.7926      0.00000
     23      11.7948      0.00000
     24      11.9949      0.00000
     25      13.4797      0.00000
     26      13.6080      0.00000
     27      13.8385      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3572      2.00000
      2     -16.8861      2.00000
      3     -15.7691      2.00000
      4     -15.1698      2.00000
      5     -11.1328      2.00000
      6     -10.5394      2.00000
      7      -9.4950      2.00000
      8      -7.0656      2.00000
      9      -6.5381      2.00000
     10      -4.9994      2.00000
     11      -4.8327      2.00000
     12      -4.3311      2.00000
     13      -4.1111      2.00000
     14      -3.6496      2.00000
     15      -2.8954      2.00000
     16      -2.0614      2.00000
     17       1.6339      2.00000
     18       1.6353      2.00000
     19       2.3133      2.00000
     20       2.6799      2.00000
     21      10.6448      0.00000
     22      11.9084      0.00000
     23      12.2317      0.00000
     24      12.3546      0.00000
     25      13.1968      0.00000
     26      13.2324      0.00000
     27      13.7238      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4053      2.00000
      2     -17.7539      2.00000
      3     -14.8903      2.00000
      4     -14.2177      2.00000
      5     -11.5456      2.00000
      6     -11.2268      2.00000
      7      -7.8178      2.00000
      8      -7.5313      2.00000
      9      -7.3854      2.00000
     10      -6.6497      2.00000
     11      -4.9136      2.00000
     12      -4.0168      2.00000
     13      -3.7903      2.00000
     14      -3.0986      2.00000
     15      -2.8845      2.00000
     16      -1.2854      2.00000
     17       0.7069      2.00000
     18       1.9367      2.00000
     19       2.1340      2.00000
     20       3.1290      2.00000
     21      10.2189      0.00000
     22      10.8901      0.00000
     23      11.4062      0.00000
     24      11.8217      0.00000
     25      12.3703      0.00000
     26      13.1714      0.00000
     27      14.3579      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9440      2.00000
      2     -17.3558      2.00000
      3     -16.6017      2.00000
      4     -14.7522      2.00000
      5     -11.6248      2.00000
      6      -9.6088      2.00000
      7      -8.9829      2.00000
      8      -6.6627      2.00000
      9      -6.6503      2.00000
     10      -5.6682      2.00000
     11      -5.5488      2.00000
     12      -3.7445      2.00000
     13      -3.7159      2.00000
     14      -2.8961      2.00000
     15      -2.8310      2.00000
     16      -1.7883      2.00000
     17       0.6067      2.00000
     18       1.2570      2.00000
     19       1.7592      2.00000
     20       2.7996      2.00000
     21      10.4551      0.00000
     22      11.4399      0.00000
     23      11.6217      0.00000
     24      12.1577      0.00000
     25      13.0556      0.00000
     26      13.2066      0.00000
     27      13.9607      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6624      2.00000
      2     -18.6238      2.00000
      3     -16.1977      2.00000
      4     -16.1549      2.00000
      5     -10.8251      2.00000
      6     -10.6827      2.00000
      7      -7.5950      2.00000
      8      -7.4334      2.00000
      9      -5.4189      2.00000
     10      -5.1256      2.00000
     11      -4.5527      2.00000
     12      -4.3656      2.00000
     13      -3.1066      2.00000
     14      -3.0661      2.00000
     15      -2.9689      2.00000
     16      -2.8190      2.00000
     17       0.8272      2.00000
     18       1.1987      2.00000
     19       1.2708      2.00000
     20       1.9204      2.00000
     21      11.1482      0.00000
     22      11.2483      0.00000
     23      11.9062      0.00000
     24      12.2496      0.00000
     25      13.1866      0.00000
     26      13.6697      0.00000
     27      14.2276      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9739      2.00000
      2     -17.3188      2.00000
      3     -16.5787      2.00000
      4     -14.7495      2.00000
      5     -11.5481      2.00000
      6      -9.6716      2.00000
      7      -9.0428      2.00000
      8      -6.9321      2.00000
      9      -6.4203      2.00000
     10      -5.6889      2.00000
     11      -5.4613      2.00000
     12      -3.8778      2.00000
     13      -3.7262      2.00000
     14      -3.0681      2.00000
     15      -2.8011      2.00000
     16      -1.8407      2.00000
     17       0.9630      2.00000
     18       1.5677      2.00000
     19       1.7135      2.00000
     20       2.5123      2.00000
     21      10.2780      0.00000
     22      11.3947      0.00000
     23      12.0516      0.00000
     24      12.6737      0.00000
     25      12.8848      0.00000
     26      13.4769      0.00000
     27      13.9034      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3940      2.00000
      2     -19.3301      2.00000
      3     -14.1960      2.00000
      4     -14.1827      2.00000
      5     -11.5998      2.00000
      6     -11.4361      2.00000
      7      -8.2974      2.00000
      8      -8.0680      2.00000
      9      -6.1187      2.00000
     10      -5.9926      2.00000
     11      -4.9806      2.00000
     12      -4.7671      2.00000
     13      -3.8087      2.00000
     14      -3.1259      2.00000
     15      -1.9932      2.00000
     16      -1.6526      2.00000
     17       1.2594      2.00000
     18       1.3051      2.00000
     19       1.8087      2.00000
     20       2.5833      2.00000
     21      10.2729      0.00000
     22      11.6184      0.00000
     23      11.8443      0.00000
     24      12.3702      0.00000
     25      12.5029      0.00000
     26      13.3703      0.00000
     27      14.0579      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9491      2.00000
      2     -18.8936      2.00000
      3     -15.7067      2.00000
      4     -15.6704      2.00000
      5     -10.6629      2.00000
      6     -10.4682      2.00000
      7      -7.3862      2.00000
      8      -7.2755      2.00000
      9      -6.6896      2.00000
     10      -6.6031      2.00000
     11      -4.5725      2.00000
     12      -4.3381      2.00000
     13      -3.5581      2.00000
     14      -2.9742      2.00000
     15      -2.0214      2.00000
     16      -1.9716      2.00000
     17       0.8043      2.00000
     18       1.0428      2.00000
     19       1.4451      2.00000
     20       2.0892      2.00000
     21      10.6841      0.00000
     22      11.2385      0.00000
     23      11.6748      0.00000
     24      12.5428      0.00000
     25      13.1054      0.00000
     26      13.5520      0.00000
     27      14.1322      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6576      2.00000
      2     -17.6572      2.00000
      3     -17.6144      2.00000
      4     -17.6139      2.00000
      5      -9.1284      2.00000
      6      -9.1279      2.00000
      7      -9.0722      2.00000
      8      -9.0717      2.00000
      9      -4.3137      2.00000
     10      -4.3133      2.00000
     11      -4.1624      2.00000
     12      -4.1621      2.00000
     13      -3.1734      2.00000
     14      -3.1728      2.00000
     15      -3.1522      2.00000
     16      -3.1517      2.00000
     17       0.7581      2.00000
     18       0.7586      2.00000
     19       1.0267      2.00000
     20       1.0272      2.00000
     21      11.7863      0.00000
     22      11.7869      0.00000
     23      12.1660      0.00000
     24      12.1666      0.00000
     25      13.3828      0.00000
     26      13.3833      0.00000
     27      13.5324      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9490      2.00000
      2     -18.8938      2.00000
      3     -15.7067      2.00000
      4     -15.6704      2.00000
      5     -10.6627      2.00000
      6     -10.4682      2.00000
      7      -7.3864      2.00000
      8      -7.2754      2.00000
      9      -6.6895      2.00000
     10      -6.6032      2.00000
     11      -4.5728      2.00000
     12      -4.3378      2.00000
     13      -3.5582      2.00000
     14      -2.9744      2.00000
     15      -2.0216      2.00000
     16      -1.9713      2.00000
     17       0.8042      2.00000
     18       1.0428      2.00000
     19       1.4457      2.00000
     20       2.0888      2.00000
     21      10.6845      0.00000
     22      11.2383      0.00000
     23      11.6750      0.00000
     24      12.5430      0.00000
     25      13.1059      0.00000
     26      13.5516      0.00000
     27      14.1285      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4486      2.00000
      2     -17.6986      2.00000
      3     -14.8649      2.00000
      4     -14.1542      2.00000
      5     -11.5712      2.00000
      6     -11.1524      2.00000
      7      -7.8325      2.00000
      8      -7.6364      2.00000
      9      -7.5253      2.00000
     10      -6.4637      2.00000
     11      -5.4753      2.00000
     12      -3.9647      2.00000
     13      -3.8188      2.00000
     14      -2.9867      2.00000
     15      -2.8958      2.00000
     16      -1.3357      2.00000
     17       1.0259      2.00000
     18       2.0411      2.00000
     19       2.5467      2.00000
     20       2.7725      2.00000
     21       9.8073      0.00000
     22      11.1866      0.00000
     23      12.0275      0.00000
     24      12.3589      0.00000
     25      12.6586      0.00000
     26      13.2775      0.00000
     27      13.6430      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9746      2.00000
      2     -17.3179      2.00000
      3     -16.5801      2.00000
      4     -14.7480      2.00000
      5     -11.5443      2.00000
      6      -9.6737      2.00000
      7      -9.0359      2.00000
      8      -6.9376      2.00000
      9      -6.4177      2.00000
     10      -5.7011      2.00000
     11      -5.4603      2.00000
     12      -3.8819      2.00000
     13      -3.7176      2.00000
     14      -3.0722      2.00000
     15      -2.8020      2.00000
     16      -1.8446      2.00000
     17       0.9709      2.00000
     18       1.5641      2.00000
     19       1.6967      2.00000
     20       2.5300      2.00000
     21      10.2729      0.00000
     22      11.4039      0.00000
     23      12.0582      0.00000
     24      12.6828      0.00000
     25      12.8991      0.00000
     26      13.4532      0.00000
     27      13.9035      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6631      2.00000
      2     -18.6247      2.00000
      3     -16.1965      2.00000
      4     -16.1540      2.00000
      5     -10.8213      2.00000
      6     -10.6780      2.00000
      7      -7.6023      2.00000
      8      -7.4421      2.00000
      9      -5.4114      2.00000
     10      -5.1126      2.00000
     11      -4.5598      2.00000
     12      -4.3676      2.00000
     13      -3.1074      2.00000
     14      -3.0677      2.00000
     15      -2.9744      2.00000
     16      -2.8268      2.00000
     17       0.8192      2.00000
     18       1.2025      2.00000
     19       1.2711      2.00000
     20       1.9325      2.00000
     21      11.1550      0.00000
     22      11.2456      0.00000
     23      11.9017      0.00000
     24      12.2435      0.00000
     25      13.2034      0.00000
     26      13.6660      0.00000
     27      14.2254      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0036      2.00000
      2     -17.2817      2.00000
      3     -16.5567      2.00000
      4     -14.7465      2.00000
      5     -11.4631      2.00000
      6      -9.7387      2.00000
      7      -9.0914      2.00000
      8      -7.0789      2.00000
      9      -6.2558      2.00000
     10      -5.7665      2.00000
     11      -5.3927      2.00000
     12      -3.9690      2.00000
     13      -3.7513      2.00000
     14      -3.2534      2.00000
     15      -2.7948      2.00000
     16      -1.8926      2.00000
     17       1.3698      2.00000
     18       1.6700      2.00000
     19       2.0174      2.00000
     20       2.1218      2.00000
     21      10.0021      0.00000
     22      11.8006      0.00000
     23      11.9618      0.00000
     24      12.9384      0.00000
     25      12.9889      0.00000
     26      13.6241      0.00000
     27      13.9214      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7620      2.00000
      2     -16.2123      2.00000
      3     -15.3856      2.00000
      4     -15.1828      2.00000
      5     -11.6773      2.00000
      6      -9.8262      2.00000
      7      -9.4931      2.00000
      8      -7.7566      2.00000
      9      -6.3814      2.00000
     10      -6.1183      2.00000
     11      -5.2429      2.00000
     12      -5.0393      2.00000
     13      -3.5797      2.00000
     14      -3.4251      2.00000
     15      -2.3387      2.00000
     16      -1.4540      2.00000
     17       0.7875      2.00000
     18       2.1815      2.00000
     19       2.4014      2.00000
     20       3.3740      2.00000
     21      10.2879      0.00000
     22      10.5146      0.00000
     23      10.8379      0.00000
     24      11.3518      0.00000
     25      11.9154      0.00000
     26      12.8201      0.00000
     27      15.4437      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3152      2.00000
      2     -16.9188      2.00000
      3     -15.8658      2.00000
      4     -15.1846      2.00000
      5     -11.0441      2.00000
      6     -10.6015      2.00000
      7      -9.4667      2.00000
      8      -7.3754      2.00000
      9      -6.1223      2.00000
     10      -4.8745      2.00000
     11      -4.7300      2.00000
     12      -4.2439      2.00000
     13      -3.9262      2.00000
     14      -3.8095      2.00000
     15      -2.9610      2.00000
     16      -1.7972      2.00000
     17       1.0570      2.00000
     18       1.6473      2.00000
     19       1.7851      2.00000
     20       3.0748      2.00000
     21      10.4487      0.00000
     22      11.1224      0.00000
     23      12.0809      0.00000
     24      12.4361      0.00000
     25      12.8748      0.00000
     26      12.9427      0.00000
     27      14.1987      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.9939      2.00000
      2     -18.9935      2.00000
      3     -15.1816      2.00000
      4     -15.1809      2.00000
      5     -11.7717      2.00000
      6     -11.7705      2.00000
      7      -6.6857      2.00000
      8      -6.6846      2.00000
      9      -5.9303      2.00000
     10      -5.9298      2.00000
     11      -4.7454      2.00000
     12      -4.7452      2.00000
     13      -3.0639      2.00000
     14      -3.0636      2.00000
     15      -2.8485      2.00000
     16      -2.8484      2.00000
     17       1.1385      2.00000
     18       1.1409      2.00000
     19       2.0847      2.00000
     20       2.0849      2.00000
     21      11.4416      0.00000
     22      11.4429      0.00000
     23      11.8490      0.00000
     24      11.8501      0.00000
     25      13.5636      0.00000
     26      13.5640      0.00000
     27      13.9862      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4053      2.00000
      2     -17.7539      2.00000
      3     -14.8903      2.00000
      4     -14.2177      2.00000
      5     -11.5456      2.00000
      6     -11.2268      2.00000
      7      -7.8180      2.00000
      8      -7.5315      2.00000
      9      -7.3852      2.00000
     10      -6.6497      2.00000
     11      -4.9133      2.00000
     12      -4.0167      2.00000
     13      -3.7904      2.00000
     14      -3.0986      2.00000
     15      -2.8844      2.00000
     16      -1.2853      2.00000
     17       0.7071      2.00000
     18       1.9365      2.00000
     19       2.1341      2.00000
     20       3.1288      2.00000
     21      10.2189      0.00000
     22      10.8898      0.00000
     23      11.4062      0.00000
     24      11.8225      0.00000
     25      12.3699      0.00000
     26      13.1712      0.00000
     27      14.3566      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9739      2.00000
      2     -17.3189      2.00000
      3     -16.5787      2.00000
      4     -14.7493      2.00000
      5     -11.5480      2.00000
      6      -9.6715      2.00000
      7      -9.0432      2.00000
      8      -6.9322      2.00000
      9      -6.4205      2.00000
     10      -5.6889      2.00000
     11      -5.4607      2.00000
     12      -3.8771      2.00000
     13      -3.7262      2.00000
     14      -3.0679      2.00000
     15      -2.8015      2.00000
     16      -1.8411      2.00000
     17       0.9629      2.00000
     18       1.5678      2.00000
     19       1.7132      2.00000
     20       2.5123      2.00000
     21      10.2779      0.00000
     22      11.3946      0.00000
     23      12.0516      0.00000
     24      12.6743      0.00000
     25      12.8850      0.00000
     26      13.4762      0.00000
     27      13.9037      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6623      2.00000
      2     -18.6239      2.00000
      3     -16.1976      2.00000
      4     -16.1550      2.00000
      5     -10.8254      2.00000
      6     -10.6824      2.00000
      7      -7.5948      2.00000
      8      -7.4336      2.00000
      9      -5.4190      2.00000
     10      -5.1255      2.00000
     11      -4.5528      2.00000
     12      -4.3655      2.00000
     13      -3.1064      2.00000
     14      -3.0659      2.00000
     15      -2.9688      2.00000
     16      -2.8194      2.00000
     17       0.8274      2.00000
     18       1.1993      2.00000
     19       1.2702      2.00000
     20       1.9201      2.00000
     21      11.1480      0.00000
     22      11.2484      0.00000
     23      11.9061      0.00000
     24      12.2502      0.00000
     25      13.1868      0.00000
     26      13.6698      0.00000
     27      14.2282      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9440      2.00000
      2     -17.3557      2.00000
      3     -16.6016      2.00000
      4     -14.7524      2.00000
      5     -11.6249      2.00000
      6      -9.6089      2.00000
      7      -8.9824      2.00000
      8      -6.6625      2.00000
      9      -6.6504      2.00000
     10      -5.6683      2.00000
     11      -5.5491      2.00000
     12      -3.7448      2.00000
     13      -3.7159      2.00000
     14      -2.8963      2.00000
     15      -2.8310      2.00000
     16      -1.7879      2.00000
     17       0.6072      2.00000
     18       1.2569      2.00000
     19       1.7592      2.00000
     20       2.7992      2.00000
     21      10.4557      0.00000
     22      11.4393      0.00000
     23      11.6218      0.00000
     24      12.1578      0.00000
     25      13.0549      0.00000
     26      13.2066      0.00000
     27      13.9612      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3869      2.00000
      2     -19.3375      2.00000
      3     -14.2012      2.00000
      4     -14.1767      2.00000
      5     -11.5299      2.00000
      6     -11.5066      2.00000
      7      -8.2859      2.00000
      8      -8.1001      2.00000
      9      -6.1445      2.00000
     10      -5.9302      2.00000
     11      -4.9254      2.00000
     12      -4.8593      2.00000
     13      -3.7624      2.00000
     14      -3.1205      2.00000
     15      -1.9438      2.00000
     16      -1.7192      2.00000
     17       1.0632      2.00000
     18       1.3726      2.00000
     19       2.0601      2.00000
     20       2.4173      2.00000
     21      10.3420      0.00000
     22      11.4220      0.00000
     23      12.1279      0.00000
     24      12.2679      0.00000
     25      12.7695      0.00000
     26      13.0913      0.00000
     27      14.3264      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9489      2.00000
      2     -18.8938      2.00000
      3     -15.7069      2.00000
      4     -15.6702      2.00000
      5     -10.6601      2.00000
      6     -10.4713      2.00000
      7      -7.3914      2.00000
      8      -7.2702      2.00000
      9      -6.6902      2.00000
     10      -6.6020      2.00000
     11      -4.5702      2.00000
     12      -4.3432      2.00000
     13      -3.5517      2.00000
     14      -2.9775      2.00000
     15      -2.0239      2.00000
     16      -1.9693      2.00000
     17       0.8095      2.00000
     18       1.0356      2.00000
     19       1.4382      2.00000
     20       2.0981      2.00000
     21      10.6854      0.00000
     22      11.2332      0.00000
     23      11.6815      0.00000
     24      12.5405      0.00000
     25      13.1123      0.00000
     26      13.5473      0.00000
     27      14.1237      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6636      2.00000
      2     -17.6628      2.00000
      3     -17.6085      2.00000
      4     -17.6079      2.00000
      5      -9.2439      2.00000
      6      -9.2372      2.00000
      7      -8.9555      2.00000
      8      -8.9492      2.00000
      9      -4.3182      2.00000
     10      -4.3130      2.00000
     11      -4.1663      2.00000
     12      -4.1631      2.00000
     13      -3.2030      2.00000
     14      -3.1903      2.00000
     15      -3.1381      2.00000
     16      -3.1250      2.00000
     17       0.4921      2.00000
     18       0.4991      2.00000
     19       1.3181      2.00000
     20       1.3231      2.00000
     21      11.6845      0.00000
     22      11.6944      0.00000
     23      12.1618      0.00000
     24      12.1655      0.00000
     25      13.1992      0.00000
     26      13.2234      0.00000
     27      13.6630      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.602  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.943  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.750   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.744   0.001
 -0.002  -0.003   0.001  -0.000  -3.948  -0.002   0.001   7.751
  0.008   0.010   7.750   0.003  -0.002 -17.320  -0.007   0.003
 -0.017  -0.022   0.003   7.744   0.001  -0.007 -17.306  -0.004
  0.006   0.008  -0.002   0.001   7.751   0.003  -0.004 -17.324
 total augmentation occupancy for first ion, spin component:           1
  7.307  -3.229  -0.095   0.083  -0.007  -0.025   0.032  -0.007
 -3.229   1.522   0.097  -0.135   0.035   0.017  -0.024   0.006
 -0.095   0.097   1.526  -0.077   0.011   0.139   0.004  -0.003
  0.083  -0.135  -0.077   1.626  -0.056   0.004   0.130   0.002
 -0.007   0.035   0.011  -0.056   1.491  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  149.7391: real time  150.2803
    FORNL :  cpu time    0.0434: real time    0.0435
    STRESS:  cpu time    0.1166: real time    0.1168
    FORCOR:  cpu time    0.0986: real time    0.0988
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96745

 E6    (eV) :    -1.0403
 E8    (eV) :    -0.9272
 % E8        : 47.13
    FORVDW:  cpu time    0.1451: real time    0.1457

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.17137    91.17137    91.17137
  Ewald     172.83186    -2.75987 -1264.56938    -0.01808     0.04524    -1.20961
  Hartree   581.58032   481.05840  -346.12908    -0.00322     0.02433    -0.76371
  E(xc)    -131.26528  -131.46504  -132.23310    -0.00016     0.00009    -0.00012
  Local   -1279.25466 -1012.58824  1035.64663     0.01766    -0.06662     1.92266
  n-local   -71.41739   -74.53863   -82.98830    -0.00021     0.00018    -0.01050
  augment     2.50192     2.90526     4.28101     0.00011    -0.00012     0.00136
  Kinetic   672.84425   685.40269   734.14346     0.00492    -0.00315     0.05429
  Fock      -37.05012   -37.22446   -37.46210     0.00005    -0.00003     0.00011
  vdW        -1.97590    -2.00803    -1.89342    -0.00000    -0.00001    -0.00030
  -------------------------------------------------------------------------------------
  Total      -0.03363    -0.04656    -0.03291     0.00107    -0.00008    -0.00581
  in kB      -0.68953    -0.95484    -0.67489     0.02202    -0.00170    -0.11907
  external pressure =       -0.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.13
      direct lattice vectors                 reciprocal lattice vectors
     3.985573040  0.000045282 -0.003225797     0.250992126  0.000005567  0.107709734
    -0.000126723  4.288987096  0.000073605     0.000085872  0.233153409  0.109370393
    -1.962107466 -2.144125066  4.572339423     0.000177074 -0.000003749  0.218780652

  length of vectors
     3.985574345  4.288987098  5.417880195     0.273127139  0.257531361  0.218780724


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.656E+01 -.350E+02 0.115E+03   0.835E+01 0.375E+02 -.120E+03   -.172E+01 -.242E+01 0.490E+01
   -.680E+01 0.350E+02 -.115E+03   0.860E+01 -.376E+02 0.120E+03   -.172E+01 0.242E+01 -.489E+01
   -.676E+01 -.350E+02 -.115E+03   0.856E+01 0.376E+02 0.120E+03   -.172E+01 -.242E+01 -.489E+01
   -.657E+01 0.350E+02 0.115E+03   0.835E+01 -.375E+02 -.120E+03   -.172E+01 0.242E+01 0.489E+01
   -.972E+01 -.238E+02 0.605E+02   0.113E+02 0.262E+02 -.661E+02   -.154E+01 -.229E+01 0.540E+01
   -.989E+01 0.238E+02 -.605E+02   0.115E+02 -.262E+02 0.661E+02   -.156E+01 0.229E+01 -.540E+01
   -.990E+01 -.238E+02 -.605E+02   0.115E+02 0.262E+02 0.661E+02   -.156E+01 -.229E+01 -.540E+01
   -.973E+01 0.238E+02 0.605E+02   0.113E+02 -.262E+02 -.661E+02   -.154E+01 0.229E+01 0.540E+01
   0.123E+02 -.395E+02 0.126E+03   -.200E+02 0.505E+02 -.143E+03   0.709E+01 -.102E+02 0.162E+02
   0.122E+02 0.395E+02 -.126E+03   -.198E+02 -.505E+02 0.143E+03   0.707E+01 0.102E+02 -.162E+02
   0.121E+02 -.395E+02 -.126E+03   -.198E+02 0.505E+02 0.143E+03   0.707E+01 -.102E+02 -.162E+02
   0.123E+02 0.395E+02 0.126E+03   -.200E+02 -.505E+02 -.143E+03   0.709E+01 0.102E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.242E-02 -.237E-02   -.142E-13 0.355E-13 -.284E-13   0.152E+02 0.241E-02 0.244E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.33984      1.71500      4.09440        -0.002245      0.007496      0.002080
      0.31021      0.32765      0.72112        -0.002473     -0.007383     -0.003421
      2.30302      1.71456      0.71963        -0.002871      0.007721     -0.003839
     -1.65288      0.32804      4.09629        -0.003106     -0.008229      0.000903
      0.62417      2.12555      3.12644         0.000776     -0.000176      0.002536
      0.59659     -0.08322      1.68843         0.003845      0.001123     -0.000940
      2.58975      2.12495      1.68705         0.002626      0.000054     -0.001642
      2.61728     -0.08296      3.12541        -0.000191      0.001362      0.000856
     -1.12252      1.66929      4.18403        -0.000001      0.003131      0.002011
      2.83329      0.37344      0.63042         0.001468     -0.004225      0.001384
      0.84045      1.66893      0.63254         0.002232      0.002740     -0.000795
      0.87032      0.37380      4.18255        -0.000059     -0.003613      0.000866
 -----------------------------------------------------------------------------------
    total drift:                                0.000711     -0.000102     -0.000160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09365727 eV

  energy  without entropy=      -97.09365727  energy(sigma->0) =      -97.09365727
  enthalpy is  TOTEN    =       -97.09360850 eV   P V=        0.00004877

 d Force = 0.5654821E-05[ 0.124E-05, 0.101E-04]  d Energy = 0.7996673E-05-0.234E-05
 d Force = 0.3406285E+00[ 0.341E+00, 0.341E+00]  d Ewald  = 0.4169767E+00-0.763E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1030: real time    0.1032


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0104: real time    0.0111
    FEWALD:  cpu time    0.0012: real time    0.0012
    GENKIN:  cpu time    0.0172: real time    0.0173
    ORTHCH:  cpu time    0.0149: real time    0.0150
    CHARGE:  cpu time    0.0695: real time    0.0697
 writing wavefunctions
     LOOP+:  cpu time 1036.0601: real time 1040.1511


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.0975
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.2026: real time   98.6552
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0700: real time    0.0703
    --------------------------------------------
      LOOP:  cpu time   98.3781: real time   98.8318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2145426E-02  (-0.1718700E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4424047 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.18740391
  Ewald energy   TEWEN  =     -1095.32902528
  -Hartree energ DENC   =      -716.40099029
  -exchange      EXHF   =        92.48282618
  -V(xc)+E(xc)   XCENC  =       120.80449999
  PAW double counting   =      3694.64116944    -3704.34043179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.21737652
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12406474 eV

  energy without entropy =      -95.12406474  energy(sigma->0) =      -95.12406474
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.0964
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   98.3561: real time   98.7616
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.5266: real time   98.9325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1199653E-02  (-0.6479662E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4425124 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.18740391
  Ewald energy   TEWEN  =     -1095.32902528
  -Hartree energ DENC   =      -715.90248862
  -exchange      EXHF   =        92.47364153
  -V(xc)+E(xc)   XCENC  =       120.79223133
  PAW double counting   =      3693.35207160    -3703.04952750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.69743099
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12526439 eV

  energy without entropy =      -95.12526439  energy(sigma->0) =      -95.12526439
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0061: real time    0.0061
    TRIAL :  cpu time   98.5724: real time   98.8649
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.7446: real time   99.0375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4046313E-03  (-0.1852697E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4428366 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.18740391
  Ewald energy   TEWEN  =     -1095.32902528
  -Hartree energ DENC   =      -715.69759792
  -exchange      EXHF   =        92.47127389
  -V(xc)+E(xc)   XCENC  =       120.78904462
  PAW double counting   =      3691.92343981    -3701.62112434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.89694333
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12566902 eV

  energy without entropy =      -95.12566902  energy(sigma->0) =      -95.12566902
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   98.2423: real time   98.8148
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.4135: real time   98.9865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1108786E-03  (-0.4883227E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4430224 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.18740391
  Ewald energy   TEWEN  =     -1095.32902528
  -Hartree energ DENC   =      -715.74745606
  -exchange      EXHF   =        92.47347465
  -V(xc)+E(xc)   XCENC  =       120.79210001
  PAW double counting   =      3691.07208110    -3700.77103452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.85118332
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12577990 eV

  energy without entropy =      -95.12577990  energy(sigma->0) =      -95.12577990
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.4104: real time   98.6672
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.5815: real time   98.8387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2432043E-04  (-0.1568807E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4430280 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.18740391
  Ewald energy   TEWEN  =     -1095.32902528
  -Hartree energ DENC   =      -715.82162181
  -exchange      EXHF   =        92.47497155
  -V(xc)+E(xc)   XCENC  =       120.79437719
  PAW double counting   =      3690.86604034    -3700.56575731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.78005243
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12580422 eV

  energy without entropy =      -95.12580422  energy(sigma->0) =      -95.12580422
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   98.2353: real time   98.6926
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0693: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.4062: real time   98.8638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9231182E-05  (-0.1069583E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4429772 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.18740391
  Ewald energy   TEWEN  =     -1095.32902528
  -Hartree energ DENC   =      -715.83520649
  -exchange      EXHF   =        92.47456195
  -V(xc)+E(xc)   XCENC  =       120.79412633
  PAW double counting   =      3691.03293778    -3700.73267023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.76580105
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12581345 eV

  energy without entropy =      -95.12581345  energy(sigma->0) =      -95.12581345
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   98.0755: real time   98.4723
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0693: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   98.2463: real time   98.6435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7094498E-05  (-0.5191180E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4429705 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.18740391
  Ewald energy   TEWEN  =     -1095.32902528
  -Hartree energ DENC   =      -715.81513342
  -exchange      EXHF   =        92.47361547
  -V(xc)+E(xc)   XCENC  =       120.79301839
  PAW double counting   =      3691.19013053    -3700.88963572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.78405405
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12582055 eV

  energy without entropy =      -95.12582055  energy(sigma->0) =      -95.12582055
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0958
    SETDIJ:  cpu time    0.0054: real time    0.0054
    TRIAL :  cpu time   98.0939: real time   98.5243
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.2653: real time   98.6960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3481265E-05  (-0.2159713E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4429947 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.18740391
  Ewald energy   TEWEN  =     -1095.32902528
  -Hartree energ DENC   =      -715.80563507
  -exchange      EXHF   =        92.47330679
  -V(xc)+E(xc)   XCENC  =       120.79262506
  PAW double counting   =      3691.20442855    -3700.90388278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.79290482
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12582403 eV

  energy without entropy =      -95.12582403  energy(sigma->0) =      -95.12582403
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   97.7878: real time   98.2151
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   97.9588: real time   98.3865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1495666E-05  (-0.8665242E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4430132 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.18740391
  Ewald energy   TEWEN  =     -1095.32902528
  -Hartree energ DENC   =      -715.80945814
  -exchange      EXHF   =        92.47346259
  -V(xc)+E(xc)   XCENC  =       120.79280149
  PAW double counting   =      3691.17348582    -3700.87301698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.78933856
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12582552 eV

  energy without entropy =      -95.12582552  energy(sigma->0) =      -95.12582552
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   97.9145: real time   98.1833
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   98.1559: real time   98.7434
    CHARGE:  cpu time    0.0701: real time    0.0703
    --------------------------------------------
      LOOP:  cpu time  196.2422: real time  197.0989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6101525E-06  (-0.3646367E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4430182 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.18740391
  Ewald energy   TEWEN  =     -1095.32902528
  -Hartree energ DENC   =      -715.81376079
  -exchange      EXHF   =        92.47360976
  -V(xc)+E(xc)   XCENC  =       120.79297019
  PAW double counting   =      3691.16624132    -3700.86583137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.78529035
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12582613 eV

  energy without entropy =      -95.12582613  energy(sigma->0) =      -95.12582613
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8630


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8831       2 -48.8838       3 -48.8836       4 -48.8832       5 -30.2293
       6 -30.2309       7 -30.2307       8 -30.2293       9 -60.7289      10 -60.7287
      11 -60.7288      12 -60.7286
 
 
 
 E-fermi :   3.4659     XC(G=0):  -8.4632     alpha+bet :-10.9944


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8182      2.00000
      2     -16.0559      2.00000
      3     -15.3438      2.00000
      4     -15.1386      2.00000
      5     -11.6721      2.00000
      6      -9.9366      2.00000
      7      -9.1887      2.00000
      8      -7.5188      2.00000
      9      -7.1656      2.00000
     10      -6.1878      2.00000
     11      -5.5222      2.00000
     12      -4.8253      2.00000
     13      -4.2518      2.00000
     14      -3.4896      2.00000
     15      -2.1476      2.00000
     16      -1.3436      2.00000
     17       1.3470      2.00000
     18       2.1735      2.00000
     19       3.0227      2.00000
     20       3.1315      2.00000
     21      10.4310      0.00000
     22      11.0805      0.00000
     23      11.2737      0.00000
     24      12.3931      0.00000
     25      12.9453      0.00000
     26      12.9460      0.00000
     27      14.3070      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3527      2.00000
      2     -16.8816      2.00000
      3     -15.7648      2.00000
      4     -15.1656      2.00000
      5     -11.1246      2.00000
      6     -10.5309      2.00000
      7      -9.4909      2.00000
      8      -7.0552      2.00000
      9      -6.5448      2.00000
     10      -5.0093      2.00000
     11      -4.8210      2.00000
     12      -4.3353      2.00000
     13      -4.1025      2.00000
     14      -3.6447      2.00000
     15      -2.8935      2.00000
     16      -2.0612      2.00000
     17       1.6323      2.00000
     18       1.6392      2.00000
     19       2.2990      2.00000
     20       2.6942      2.00000
     21      10.6509      0.00000
     22      11.9257      0.00000
     23      12.2479      0.00000
     24      12.3528      0.00000
     25      13.2011      0.00000
     26      13.2406      0.00000
     27      13.7419      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -18.9899      2.00000
      2     -18.9896      2.00000
      3     -15.1766      2.00000
      4     -15.1761      2.00000
      5     -11.7621      2.00000
      6     -11.7614      2.00000
      7      -6.6945      2.00000
      8      -6.6941      2.00000
      9      -5.9107      2.00000
     10      -5.9104      2.00000
     11      -4.7503      2.00000
     12      -4.7503      2.00000
     13      -3.0694      2.00000
     14      -3.0691      2.00000
     15      -2.8420      2.00000
     16      -2.8417      2.00000
     17       1.1247      2.00000
     18       1.1258      2.00000
     19       2.1015      2.00000
     20       2.1017      2.00000
     21      11.4630      0.00000
     22      11.4637      0.00000
     23      11.8547      0.00000
     24      11.8554      0.00000
     25      13.5733      0.00000
     26      13.5733      0.00000
     27      13.9958      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4438      2.00000
      2     -17.6943      2.00000
      3     -14.8593      2.00000
      4     -14.1514      2.00000
      5     -11.5666      2.00000
      6     -11.1464      2.00000
      7      -7.8292      2.00000
      8      -7.6316      2.00000
      9      -7.5201      2.00000
     10      -6.4601      2.00000
     11      -5.4743      2.00000
     12      -3.9612      2.00000
     13      -3.8153      2.00000
     14      -2.9831      2.00000
     15      -2.8921      2.00000
     16      -1.3337      2.00000
     17       1.0268      2.00000
     18       2.0417      2.00000
     19       2.5487      2.00000
     20       2.7733      2.00000
     21       9.8100      0.00000
     22      11.1862      0.00000
     23      12.0267      0.00000
     24      12.3587      0.00000
     25      12.6591      0.00000
     26      13.2798      0.00000
     27      13.6455      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9696      2.00000
      2     -17.3139      2.00000
      3     -16.5749      2.00000
      4     -14.7443      2.00000
      5     -11.5396      2.00000
      6      -9.6697      2.00000
      7      -9.0321      2.00000
      8      -6.9340      2.00000
      9      -6.4122      2.00000
     10      -5.6985      2.00000
     11      -5.4557      2.00000
     12      -3.8793      2.00000
     13      -3.7133      2.00000
     14      -3.0688      2.00000
     15      -2.7977      2.00000
     16      -1.8415      2.00000
     17       0.9702      2.00000
     18       1.5651      2.00000
     19       1.6978      2.00000
     20       2.5313      2.00000
     21      10.2762      0.00000
     22      11.4038      0.00000
     23      12.0592      0.00000
     24      12.6832      0.00000
     25      12.9010      0.00000
     26      13.4555      0.00000
     27      13.9059      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6582      2.00000
      2     -18.6195      2.00000
      3     -16.1927      2.00000
      4     -16.1496      2.00000
      5     -10.8175      2.00000
      6     -10.6743      2.00000
      7      -7.6005      2.00000
      8      -7.4391      2.00000
      9      -5.4061      2.00000
     10      -5.1075      2.00000
     11      -4.5562      2.00000
     12      -4.3635      2.00000
     13      -3.1032      2.00000
     14      -3.0628      2.00000
     15      -2.9698      2.00000
     16      -2.8223      2.00000
     17       0.8192      2.00000
     18       1.2026      2.00000
     19       1.2708      2.00000
     20       1.9335      2.00000
     21      11.1577      0.00000
     22      11.2482      0.00000
     23      11.9035      0.00000
     24      12.2446      0.00000
     25      13.2041      0.00000
     26      13.6669      0.00000
     27      14.2264      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9988      2.00000
      2     -17.2772      2.00000
      3     -16.5512      2.00000
      4     -14.7433      2.00000
      5     -11.4583      2.00000
      6      -9.7354      2.00000
      7      -9.0871      2.00000
      8      -7.0755      2.00000
      9      -6.2495      2.00000
     10      -5.7645      2.00000
     11      -5.3882      2.00000
     12      -3.9676      2.00000
     13      -3.7463      2.00000
     14      -3.2496      2.00000
     15      -2.7910      2.00000
     16      -1.8889      2.00000
     17       1.3706      2.00000
     18       1.6712      2.00000
     19       2.0166      2.00000
     20       2.1234      2.00000
     21      10.0054      0.00000
     22      11.8016      0.00000
     23      11.9623      0.00000
     24      12.9370      0.00000
     25      12.9905      0.00000
     26      13.6267      0.00000
     27      13.9228      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3821      2.00000
      2     -19.3329      2.00000
      3     -14.1969      2.00000
      4     -14.1721      2.00000
      5     -11.5261      2.00000
      6     -11.5017      2.00000
      7      -8.2814      2.00000
      8      -8.0958      2.00000
      9      -6.1406      2.00000
     10      -5.9267      2.00000
     11      -4.9220      2.00000
     12      -4.8552      2.00000
     13      -3.7604      2.00000
     14      -3.1164      2.00000
     15      -1.9420      2.00000
     16      -1.7163      2.00000
     17       1.0642      2.00000
     18       1.3752      2.00000
     19       2.0615      2.00000
     20       2.4183      2.00000
     21      10.3455      0.00000
     22      11.4229      0.00000
     23      12.1283      0.00000
     24      12.2679      0.00000
     25      12.7667      0.00000
     26      13.0930      0.00000
     27      14.3287      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9443      2.00000
      2     -18.8890      2.00000
      3     -15.7023      2.00000
      4     -15.6650      2.00000
      5     -10.6575      2.00000
      6     -10.4679      2.00000
      7      -7.3882      2.00000
      8      -7.2669      2.00000
      9      -6.6859      2.00000
     10      -6.5966      2.00000
     11      -4.5653      2.00000
     12      -4.3388      2.00000
     13      -3.5496      2.00000
     14      -2.9732      2.00000
     15      -2.0196      2.00000
     16      -1.9654      2.00000
     17       0.8097      2.00000
     18       1.0373      2.00000
     19       1.4383      2.00000
     20       2.0994      2.00000
     21      10.6881      0.00000
     22      11.2349      0.00000
     23      11.6833      0.00000
     24      12.5417      0.00000
     25      13.1099      0.00000
     26      13.5492      0.00000
     27      14.1250      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6592      2.00000
      2     -17.6580      2.00000
      3     -17.6031      2.00000
      4     -17.6030      2.00000
      5      -9.2422      2.00000
      6      -9.2348      2.00000
      7      -8.9531      2.00000
      8      -8.9461      2.00000
      9      -4.3135      2.00000
     10      -4.3088      2.00000
     11      -4.1603      2.00000
     12      -4.1573      2.00000
     13      -3.1980      2.00000
     14      -3.1863      2.00000
     15      -3.1328      2.00000
     16      -3.1201      2.00000
     17       0.4915      2.00000
     18       0.4987      2.00000
     19       1.3193      2.00000
     20       1.3239      2.00000
     21      11.6866      0.00000
     22      11.6959      0.00000
     23      12.1629      0.00000
     24      12.1673      0.00000
     25      13.1996      0.00000
     26      13.2241      0.00000
     27      13.6560      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7879      2.00000
      2     -16.1326      2.00000
      3     -15.3630      2.00000
      4     -15.1580      2.00000
      5     -11.6720      2.00000
      6      -9.8789      2.00000
      7      -9.3498      2.00000
      8      -7.6896      2.00000
      9      -6.7199      2.00000
     10      -6.1513      2.00000
     11      -5.2972      2.00000
     12      -5.0670      2.00000
     13      -3.8591      2.00000
     14      -3.4583      2.00000
     15      -2.2182      2.00000
     16      -1.3962      2.00000
     17       1.0431      2.00000
     18       2.1258      2.00000
     19       2.6116      2.00000
     20       3.4172      2.00000
     21      10.4502      0.00000
     22      10.7715      0.00000
     23      11.1478      0.00000
     24      11.4065      0.00000
     25      12.4659      0.00000
     26      12.9031      0.00000
     27      15.0832      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3106      2.00000
      2     -16.9144      2.00000
      3     -15.8619      2.00000
      4     -15.1805      2.00000
      5     -11.0355      2.00000
      6     -10.5932      2.00000
      7      -9.4623      2.00000
      8      -7.3692      2.00000
      9      -6.1241      2.00000
     10      -4.8784      2.00000
     11      -4.7266      2.00000
     12      -4.2502      2.00000
     13      -3.9136      2.00000
     14      -3.8031      2.00000
     15      -2.9601      2.00000
     16      -1.7964      2.00000
     17       1.0613      2.00000
     18       1.6329      2.00000
     19       1.7826      2.00000
     20       3.0904      2.00000
     21      10.4565      0.00000
     22      11.1252      0.00000
     23      12.0871      0.00000
     24      12.4462      0.00000
     25      12.8841      0.00000
     26      12.9435      0.00000
     27      14.2195      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0162      2.00000
      2     -18.9614      2.00000
      3     -15.2108      2.00000
      4     -15.1451      2.00000
      5     -11.8030      2.00000
      6     -11.7219      2.00000
      7      -6.6953      2.00000
      8      -6.6557      2.00000
      9      -6.1840      2.00000
     10      -5.5796      2.00000
     11      -5.0015      2.00000
     12      -4.5836      2.00000
     13      -3.0707      2.00000
     14      -3.0659      2.00000
     15      -2.8936      2.00000
     16      -2.7910      2.00000
     17       0.8365      2.00000
     18       1.5753      2.00000
     19       1.5956      2.00000
     20       2.5016      2.00000
     21      10.8792      0.00000
     22      11.7950      0.00000
     23      11.8007      0.00000
     24      11.9964      0.00000
     25      13.4812      0.00000
     26      13.6076      0.00000
     27      13.8396      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3523      2.00000
      2     -16.8806      2.00000
      3     -15.7659      2.00000
      4     -15.1662      2.00000
      5     -11.1280      2.00000
      6     -10.5334      2.00000
      7      -9.4904      2.00000
      8      -7.0619      2.00000
      9      -6.5346      2.00000
     10      -4.9979      2.00000
     11      -4.8274      2.00000
     12      -4.3285      2.00000
     13      -4.1069      2.00000
     14      -3.6456      2.00000
     15      -2.8916      2.00000
     16      -2.0593      2.00000
     17       1.6347      2.00000
     18       1.6354      2.00000
     19       2.3142      2.00000
     20       2.6803      2.00000
     21      10.6507      0.00000
     22      11.9100      0.00000
     23      12.2282      0.00000
     24      12.3548      0.00000
     25      13.1996      0.00000
     26      13.2306      0.00000
     27      13.7229      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4003      2.00000
      2     -17.7498      2.00000
      3     -14.8848      2.00000
      4     -14.2152      2.00000
      5     -11.5409      2.00000
      6     -11.2208      2.00000
      7      -7.8128      2.00000
      8      -7.5259      2.00000
      9      -7.3818      2.00000
     10      -6.6463      2.00000
     11      -4.9115      2.00000
     12      -4.0135      2.00000
     13      -3.7867      2.00000
     14      -3.0952      2.00000
     15      -2.8817      2.00000
     16      -1.2836      2.00000
     17       0.7080      2.00000
     18       1.9367      2.00000
     19       2.1354      2.00000
     20       3.1313      2.00000
     21      10.2219      0.00000
     22      10.8892      0.00000
     23      11.4043      0.00000
     24      11.8224      0.00000
     25      12.3688      0.00000
     26      13.1753      0.00000
     27      14.3584      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9390      2.00000
      2     -17.3517      2.00000
      3     -16.5965      2.00000
      4     -14.7487      2.00000
      5     -11.6204      2.00000
      6      -9.6047      2.00000
      7      -8.9784      2.00000
      8      -6.6585      2.00000
      9      -6.6454      2.00000
     10      -5.6662      2.00000
     11      -5.5440      2.00000
     12      -3.7418      2.00000
     13      -3.7118      2.00000
     14      -2.8920      2.00000
     15      -2.8272      2.00000
     16      -1.7852      2.00000
     17       0.6067      2.00000
     18       1.2570      2.00000
     19       1.7604      2.00000
     20       2.8015      2.00000
     21      10.4569      0.00000
     22      11.4406      0.00000
     23      11.6229      0.00000
     24      12.1573      0.00000
     25      13.0580      0.00000
     26      13.2090      0.00000
     27      13.9608      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6574      2.00000
      2     -18.6186      2.00000
      3     -16.1937      2.00000
      4     -16.1506      2.00000
      5     -10.8215      2.00000
      6     -10.6785      2.00000
      7      -7.5929      2.00000
      8      -7.4310      2.00000
      9      -5.4136      2.00000
     10      -5.1201      2.00000
     11      -4.5493      2.00000
     12      -4.3613      2.00000
     13      -3.1023      2.00000
     14      -3.0612      2.00000
     15      -2.9644      2.00000
     16      -2.8148      2.00000
     17       0.8274      2.00000
     18       1.1989      2.00000
     19       1.2707      2.00000
     20       1.9209      2.00000
     21      11.1507      0.00000
     22      11.2509      0.00000
     23      11.9078      0.00000
     24      12.2509      0.00000
     25      13.1883      0.00000
     26      13.6705      0.00000
     27      14.2281      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9690      2.00000
      2     -17.3146      2.00000
      3     -16.5733      2.00000
      4     -14.7461      2.00000
      5     -11.5434      2.00000
      6      -9.6679      2.00000
      7      -9.0386      2.00000
      8      -6.9286      2.00000
      9      -6.4148      2.00000
     10      -5.6863      2.00000
     11      -5.4567      2.00000
     12      -3.8750      2.00000
     13      -3.7219      2.00000
     14      -3.0644      2.00000
     15      -2.7973      2.00000
     16      -1.8376      2.00000
     17       0.9630      2.00000
     18       1.5683      2.00000
     19       1.7145      2.00000
     20       2.5134      2.00000
     21      10.2813      0.00000
     22      11.3946      0.00000
     23      12.0528      0.00000
     24      12.6747      0.00000
     25      12.8863      0.00000
     26      13.4781      0.00000
     27      13.9041      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3894      2.00000
      2     -19.3253      2.00000
      3     -14.1915      2.00000
      4     -14.1783      2.00000
      5     -11.5957      2.00000
      6     -11.4317      2.00000
      7      -8.2934      2.00000
      8      -8.0634      2.00000
      9      -6.1149      2.00000
     10      -5.9889      2.00000
     11      -4.9770      2.00000
     12      -4.7631      2.00000
     13      -3.8062      2.00000
     14      -3.1223      2.00000
     15      -1.9910      2.00000
     16      -1.6495      2.00000
     17       1.2608      2.00000
     18       1.3079      2.00000
     19       1.8087      2.00000
     20       2.5850      2.00000
     21      10.2755      0.00000
     22      11.6196      0.00000
     23      11.8438      0.00000
     24      12.3712      0.00000
     25      12.5010      0.00000
     26      13.3706      0.00000
     27      14.0594      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9445      2.00000
      2     -18.8887      2.00000
      3     -15.7020      2.00000
      4     -15.6654      2.00000
      5     -10.6603      2.00000
      6     -10.4650      2.00000
      7      -7.3832      2.00000
      8      -7.2720      2.00000
      9      -6.6851      2.00000
     10      -6.5979      2.00000
     11      -4.5679      2.00000
     12      -4.3334      2.00000
     13      -3.5553      2.00000
     14      -2.9702      2.00000
     15      -2.0174      2.00000
     16      -1.9674      2.00000
     17       0.8052      2.00000
     18       1.0441      2.00000
     19       1.4452      2.00000
     20       2.0902      2.00000
     21      10.6870      0.00000
     22      11.2402      0.00000
     23      11.6765      0.00000
     24      12.5442      0.00000
     25      13.1040      0.00000
     26      13.5528      0.00000
     27      14.1329      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6529      2.00000
      2     -17.6524      2.00000
      3     -17.6095      2.00000
      4     -17.6090      2.00000
      5      -9.1260      2.00000
      6      -9.1256      2.00000
      7      -9.0698      2.00000
      8      -9.0693      2.00000
      9      -4.3089      2.00000
     10      -4.3084      2.00000
     11      -4.1569      2.00000
     12      -4.1565      2.00000
     13      -3.1687      2.00000
     14      -3.1682      2.00000
     15      -3.1471      2.00000
     16      -3.1466      2.00000
     17       0.7585      2.00000
     18       0.7589      2.00000
     19       1.0269      2.00000
     20       1.0272      2.00000
     21      11.7890      0.00000
     22      11.7893      0.00000
     23      12.1675      0.00000
     24      12.1678      0.00000
     25      13.3832      0.00000
     26      13.3838      0.00000
     27      13.5331      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9443      2.00000
      2     -18.8889      2.00000
      3     -15.7019      2.00000
      4     -15.6655      2.00000
      5     -10.6601      2.00000
      6     -10.4651      2.00000
      7      -7.3833      2.00000
      8      -7.2721      2.00000
      9      -6.6849      2.00000
     10      -6.5979      2.00000
     11      -4.5681      2.00000
     12      -4.3332      2.00000
     13      -3.5555      2.00000
     14      -2.9704      2.00000
     15      -2.0173      2.00000
     16      -1.9675      2.00000
     17       0.8051      2.00000
     18       1.0441      2.00000
     19       1.4457      2.00000
     20       2.0899      2.00000
     21      10.6873      0.00000
     22      11.2399      0.00000
     23      11.6770      0.00000
     24      12.5441      0.00000
     25      13.1042      0.00000
     26      13.5526      0.00000
     27      14.1299      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4438      2.00000
      2     -17.6943      2.00000
      3     -14.8593      2.00000
      4     -14.1515      2.00000
      5     -11.5666      2.00000
      6     -11.1464      2.00000
      7      -7.8292      2.00000
      8      -7.6318      2.00000
      9      -7.5200      2.00000
     10      -6.4601      2.00000
     11      -5.4741      2.00000
     12      -3.9611      2.00000
     13      -3.8153      2.00000
     14      -2.9833      2.00000
     15      -2.8918      2.00000
     16      -1.3337      2.00000
     17       1.0270      2.00000
     18       2.0416      2.00000
     19       2.5486      2.00000
     20       2.7732      2.00000
     21       9.8100      0.00000
     22      11.1867      0.00000
     23      12.0266      0.00000
     24      12.3584      0.00000
     25      12.6590      0.00000
     26      13.2787      0.00000
     27      13.6453      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9697      2.00000
      2     -17.3137      2.00000
      3     -16.5747      2.00000
      4     -14.7447      2.00000
      5     -11.5396      2.00000
      6      -9.6700      2.00000
      7      -9.0318      2.00000
      8      -6.9339      2.00000
      9      -6.4123      2.00000
     10      -5.6985      2.00000
     11      -5.4556      2.00000
     12      -3.8794      2.00000
     13      -3.7131      2.00000
     14      -3.0685      2.00000
     15      -2.7980      2.00000
     16      -1.8413      2.00000
     17       0.9707      2.00000
     18       1.5649      2.00000
     19       1.6979      2.00000
     20       2.5309      2.00000
     21      10.2763      0.00000
     22      11.4038      0.00000
     23      12.0590      0.00000
     24      12.6835      0.00000
     25      12.9007      0.00000
     26      13.4548      0.00000
     27      13.9050      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6581      2.00000
      2     -18.6196      2.00000
      3     -16.1924      2.00000
      4     -16.1499      2.00000
      5     -10.8177      2.00000
      6     -10.6740      2.00000
      7      -7.6004      2.00000
      8      -7.4393      2.00000
      9      -5.4064      2.00000
     10      -5.1072      2.00000
     11      -4.5562      2.00000
     12      -4.3634      2.00000
     13      -3.1029      2.00000
     14      -3.0629      2.00000
     15      -2.9699      2.00000
     16      -2.8224      2.00000
     17       0.8194      2.00000
     18       1.2028      2.00000
     19       1.2710      2.00000
     20       1.9330      2.00000
     21      11.1576      0.00000
     22      11.2483      0.00000
     23      11.9030      0.00000
     24      12.2451      0.00000
     25      13.2045      0.00000
     26      13.6670      0.00000
     27      14.2262      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9988      2.00000
      2     -17.2774      2.00000
      3     -16.5513      2.00000
      4     -14.7430      2.00000
      5     -11.4584      2.00000
      6      -9.7352      2.00000
      7      -9.0874      2.00000
      8      -7.0757      2.00000
      9      -6.2495      2.00000
     10      -5.7643      2.00000
     11      -5.3881      2.00000
     12      -3.9673      2.00000
     13      -3.7464      2.00000
     14      -3.2498      2.00000
     15      -2.7908      2.00000
     16      -1.8890      2.00000
     17       1.3704      2.00000
     18       1.6713      2.00000
     19       2.0169      2.00000
     20       2.1233      2.00000
     21      10.0053      0.00000
     22      11.8020      0.00000
     23      11.9621      0.00000
     24      12.9371      0.00000
     25      12.9908      0.00000
     26      13.6267      0.00000
     27      13.9226      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7569      2.00000
      2     -16.2096      2.00000
      3     -15.3820      2.00000
      4     -15.1772      2.00000
      5     -11.6723      2.00000
      6      -9.8208      2.00000
      7      -9.4865      2.00000
      8      -7.7519      2.00000
      9      -6.3782      2.00000
     10      -6.1134      2.00000
     11      -5.2402      2.00000
     12      -5.0379      2.00000
     13      -3.5764      2.00000
     14      -3.4211      2.00000
     15      -2.3351      2.00000
     16      -1.4535      2.00000
     17       0.7883      2.00000
     18       2.1818      2.00000
     19       2.4007      2.00000
     20       3.3774      2.00000
     21      10.2841      0.00000
     22      10.5160      0.00000
     23      10.8359      0.00000
     24      11.3531      0.00000
     25      11.9145      0.00000
     26      12.8260      0.00000
     27      15.4506      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3101      2.00000
      2     -16.9134      2.00000
      3     -15.8630      2.00000
      4     -15.1810      2.00000
      5     -11.0389      2.00000
      6     -10.5956      2.00000
      7      -9.4619      2.00000
      8      -7.3711      2.00000
      9      -6.1190      2.00000
     10      -4.8724      2.00000
     11      -4.7248      2.00000
     12      -4.2418      2.00000
     13      -3.9218      2.00000
     14      -3.8056      2.00000
     15      -2.9575      2.00000
     16      -1.7946      2.00000
     17       1.0567      2.00000
     18       1.6473      2.00000
     19       1.7853      2.00000
     20       3.0771      2.00000
     21      10.4501      0.00000
     22      11.1206      0.00000
     23      12.0812      0.00000
     24      12.4375      0.00000
     25      12.8778      0.00000
     26      12.9424      0.00000
     27      14.2012      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.9887      2.00000
      2     -18.9884      2.00000
      3     -15.1784      2.00000
      4     -15.1779      2.00000
      5     -11.7660      2.00000
      6     -11.7654      2.00000
      7      -6.6825      2.00000
      8      -6.6821      2.00000
      9      -5.9251      2.00000
     10      -5.9249      2.00000
     11      -4.7429      2.00000
     12      -4.7427      2.00000
     13      -3.0598      2.00000
     14      -3.0597      2.00000
     15      -2.8436      2.00000
     16      -2.8434      2.00000
     17       1.1387      2.00000
     18       1.1400      2.00000
     19       2.0850      2.00000
     20       2.0852      2.00000
     21      11.4440      0.00000
     22      11.4450      0.00000
     23      11.8518      0.00000
     24      11.8527      0.00000
     25      13.5650      0.00000
     26      13.5653      0.00000
     27      13.9851      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4003      2.00000
      2     -17.7498      2.00000
      3     -14.8848      2.00000
      4     -14.2153      2.00000
      5     -11.5409      2.00000
      6     -11.2209      2.00000
      7      -7.8128      2.00000
      8      -7.5261      2.00000
      9      -7.3818      2.00000
     10      -6.6463      2.00000
     11      -4.9112      2.00000
     12      -4.0135      2.00000
     13      -3.7867      2.00000
     14      -3.0951      2.00000
     15      -2.8816      2.00000
     16      -1.2836      2.00000
     17       0.7082      2.00000
     18       1.9366      2.00000
     19       2.1354      2.00000
     20       3.1312      2.00000
     21      10.2218      0.00000
     22      10.8891      0.00000
     23      11.4041      0.00000
     24      11.8230      0.00000
     25      12.3684      0.00000
     26      13.1752      0.00000
     27      14.3573      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9690      2.00000
      2     -17.3147      2.00000
      3     -16.5735      2.00000
      4     -14.7457      2.00000
      5     -11.5435      2.00000
      6      -9.6677      2.00000
      7      -9.0389      2.00000
      8      -6.9288      2.00000
      9      -6.4150      2.00000
     10      -5.6861      2.00000
     11      -5.4565      2.00000
     12      -3.8747      2.00000
     13      -3.7219      2.00000
     14      -3.0643      2.00000
     15      -2.7973      2.00000
     16      -1.8378      2.00000
     17       0.9631      2.00000
     18       1.5683      2.00000
     19       1.7143      2.00000
     20       2.5134      2.00000
     21      10.2812      0.00000
     22      11.3948      0.00000
     23      12.0525      0.00000
     24      12.6752      0.00000
     25      12.8864      0.00000
     26      13.4775      0.00000
     27      13.9042      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6573      2.00000
      2     -18.6187      2.00000
      3     -16.1935      2.00000
      4     -16.1509      2.00000
      5     -10.8217      2.00000
      6     -10.6784      2.00000
      7      -7.5930      2.00000
      8      -7.4310      2.00000
      9      -5.4138      2.00000
     10      -5.1199      2.00000
     11      -4.5492      2.00000
     12      -4.3613      2.00000
     13      -3.1023      2.00000
     14      -3.0612      2.00000
     15      -2.9641      2.00000
     16      -2.8151      2.00000
     17       0.8275      2.00000
     18       1.1992      2.00000
     19       1.2705      2.00000
     20       1.9208      2.00000
     21      11.1506      0.00000
     22      11.2510      0.00000
     23      11.9072      0.00000
     24      12.2516      0.00000
     25      13.1885      0.00000
     26      13.6705      0.00000
     27      14.2285      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9390      2.00000
      2     -17.3516      2.00000
      3     -16.5964      2.00000
      4     -14.7490      2.00000
      5     -11.6203      2.00000
      6      -9.6049      2.00000
      7      -8.9780      2.00000
      8      -6.6583      2.00000
      9      -6.6455      2.00000
     10      -5.6665      2.00000
     11      -5.5439      2.00000
     12      -3.7419      2.00000
     13      -3.7117      2.00000
     14      -2.8923      2.00000
     15      -2.8272      2.00000
     16      -1.7851      2.00000
     17       0.6070      2.00000
     18       1.2570      2.00000
     19       1.7604      2.00000
     20       2.8013      2.00000
     21      10.4571      0.00000
     22      11.4402      0.00000
     23      11.6231      0.00000
     24      12.1574      0.00000
     25      13.0574      0.00000
     26      13.2091      0.00000
     27      13.9609      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3823      2.00000
      2     -19.3327      2.00000
      3     -14.1967      2.00000
      4     -14.1722      2.00000
      5     -11.5257      2.00000
      6     -11.5022      2.00000
      7      -8.2817      2.00000
      8      -8.0956      2.00000
      9      -6.1407      2.00000
     10      -5.9263      2.00000
     11      -4.9219      2.00000
     12      -4.8552      2.00000
     13      -3.7600      2.00000
     14      -3.1165      2.00000
     15      -1.9418      2.00000
     16      -1.7162      2.00000
     17       1.0645      2.00000
     18       1.3751      2.00000
     19       2.0610      2.00000
     20       2.4184      2.00000
     21      10.3454      0.00000
     22      11.4226      0.00000
     23      12.1281      0.00000
     24      12.2687      0.00000
     25      12.7663      0.00000
     26      13.0923      0.00000
     27      14.3283      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9443      2.00000
      2     -18.8890      2.00000
      3     -15.7020      2.00000
      4     -15.6654      2.00000
      5     -10.6574      2.00000
      6     -10.4682      2.00000
      7      -7.3884      2.00000
      8      -7.2667      2.00000
      9      -6.6857      2.00000
     10      -6.5968      2.00000
     11      -4.5656      2.00000
     12      -4.3385      2.00000
     13      -3.5491      2.00000
     14      -2.9733      2.00000
     15      -2.0198      2.00000
     16      -1.9652      2.00000
     17       0.8101      2.00000
     18       1.0371      2.00000
     19       1.4383      2.00000
     20       2.0990      2.00000
     21      10.6882      0.00000
     22      11.2351      0.00000
     23      11.6831      0.00000
     24      12.5419      0.00000
     25      13.1103      0.00000
     26      13.5485      0.00000
     27      14.1253      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6588      2.00000
      2     -17.6580      2.00000
      3     -17.6037      2.00000
      4     -17.6029      2.00000
      5      -9.2418      2.00000
      6      -9.2353      2.00000
      7      -8.9528      2.00000
      8      -8.9463      2.00000
      9      -4.3136      2.00000
     10      -4.3084      2.00000
     11      -4.1607      2.00000
     12      -4.1574      2.00000
     13      -3.1984      2.00000
     14      -3.1859      2.00000
     15      -3.1331      2.00000
     16      -3.1197      2.00000
     17       0.4919      2.00000
     18       0.4991      2.00000
     19       1.3190      2.00000
     20       1.3234      2.00000
     21      11.6867      0.00000
     22      11.6962      0.00000
     23      12.1630      0.00000
     24      12.1670      0.00000
     25      13.2001      0.00000
     26      13.2238      0.00000
     27      13.6637      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.602  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.943  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.750   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.744   0.001
 -0.002  -0.003   0.001  -0.000  -3.948  -0.002   0.001   7.751
  0.008   0.010   7.750   0.003  -0.002 -17.320  -0.007   0.003
 -0.017  -0.022   0.003   7.744   0.001  -0.007 -17.306  -0.004
  0.006   0.008  -0.002   0.001   7.751   0.003  -0.004 -17.323
 total augmentation occupancy for first ion, spin component:           1
  7.304  -3.228  -0.094   0.083  -0.007  -0.025   0.032  -0.007
 -3.228   1.521   0.097  -0.135   0.036   0.017  -0.024   0.006
 -0.094   0.097   1.526  -0.077   0.011   0.139   0.004  -0.003
  0.083  -0.135  -0.077   1.626  -0.056   0.004   0.130   0.002
 -0.007   0.036   0.011  -0.056   1.491  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  149.9283: real time  150.3354
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.1171: real time    0.1175
    FORCOR:  cpu time    0.0980: real time    0.0982
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96782

 E6    (eV) :    -1.0405
 E8    (eV) :    -0.9273
 % E8        : 47.13
    FORVDW:  cpu time    0.1447: real time    0.1458

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.18740    91.18740    91.18740
  Ewald     172.04034    -3.93708 -1263.43455    -0.00704     0.03246    -1.24582
  Hartree   580.91759   480.26752  -345.37105    -0.00106     0.01999    -0.80068
  E(xc)    -131.25863  -131.46001  -132.22594    -0.00008     0.00005    -0.00005
  Local   -1277.82057 -1010.68132  1033.76118     0.00688    -0.05123     1.99956
  n-local   -71.40036   -74.51871   -82.95743    -0.00039     0.00018    -0.01079
  augment     2.50202     2.90567     4.27941     0.00007    -0.00010     0.00134
  Kinetic   672.81077   685.37505   734.03590     0.00438    -0.00178     0.05260
  Fock      -37.04588   -37.21940   -37.45697     0.00003     0.00001     0.00006
  vdW        -1.97620    -2.00832    -1.89414     0.00000    -0.00001    -0.00030
  -------------------------------------------------------------------------------------
  Total      -0.04351    -0.08919    -0.07619     0.00279    -0.00043    -0.00407
  in kB      -0.89233    -1.82929    -1.56270     0.05719    -0.00883    -0.08356
  external pressure =       -1.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.12
      direct lattice vectors                 reciprocal lattice vectors
     3.985379432  0.000020058 -0.003415613     0.251009471  0.000007335  0.107735426
    -0.000153870  4.288987121  0.000066470     0.000092573  0.233153590  0.109384706
    -1.962216737 -2.144120261  4.571854710     0.000187527 -0.000003384  0.218808509

  length of vectors
     3.985380895  4.288987125  5.417508810     0.273153211  0.257537607  0.218808589


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.658E+01 -.350E+02 0.115E+03   0.838E+01 0.375E+02 -.120E+03   -.171E+01 -.242E+01 0.490E+01
   -.683E+01 0.350E+02 -.115E+03   0.863E+01 -.376E+02 0.120E+03   -.173E+01 0.243E+01 -.490E+01
   -.680E+01 -.350E+02 -.115E+03   0.860E+01 0.376E+02 0.120E+03   -.173E+01 -.243E+01 -.490E+01
   -.659E+01 0.350E+02 0.115E+03   0.838E+01 -.376E+02 -.120E+03   -.171E+01 0.242E+01 0.490E+01
   -.974E+01 -.238E+02 0.604E+02   0.113E+02 0.262E+02 -.660E+02   -.155E+01 -.229E+01 0.540E+01
   -.991E+01 0.238E+02 -.604E+02   0.115E+02 -.262E+02 0.661E+02   -.156E+01 0.229E+01 -.540E+01
   -.992E+01 -.238E+02 -.604E+02   0.115E+02 0.262E+02 0.661E+02   -.156E+01 -.229E+01 -.540E+01
   -.974E+01 0.238E+02 0.604E+02   0.113E+02 -.262E+02 -.660E+02   -.155E+01 0.229E+01 0.540E+01
   0.124E+02 -.396E+02 0.126E+03   -.201E+02 0.506E+02 -.143E+03   0.711E+01 -.102E+02 0.162E+02
   0.122E+02 0.395E+02 -.126E+03   -.198E+02 -.505E+02 0.143E+03   0.708E+01 0.102E+02 -.162E+02
   0.122E+02 -.395E+02 -.126E+03   -.198E+02 0.505E+02 0.143E+03   0.708E+01 -.102E+02 -.162E+02
   0.124E+02 0.396E+02 0.126E+03   -.201E+02 -.506E+02 -.143E+03   0.711E+01 0.102E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.170E+02 0.206E-02 -.564E-02   -.107E-13 -.284E-13 -.568E-13   0.153E+02 -.103E-02 0.534E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.33933      1.71483      4.09362         0.002604      0.009206      0.006113
      0.31003      0.32770      0.72147        -0.001220     -0.005904     -0.016323
      2.30273      1.71441      0.71980        -0.001895      0.007795     -0.015556
     -1.65328      0.32812      4.09544         0.001467     -0.010533      0.004833
      0.62449      2.12561      3.12589        -0.004074     -0.000958      0.006706
      0.59723     -0.08305      1.68858         0.000289     -0.000615     -0.003427
      2.59019      2.12496      1.68693        -0.000882      0.000578     -0.003666
      2.61732     -0.08283      3.12437        -0.004309      0.001322      0.007491
     -1.12307      1.66963      4.18300         0.000182     -0.001271      0.014443
      2.83281      0.37295      0.63083         0.003171      0.001864     -0.006848
      0.84007      1.66928      0.63282         0.004390     -0.003789     -0.007195
      0.86967      0.37332      4.18134         0.000277      0.002306      0.013429
 -----------------------------------------------------------------------------------
    total drift:                                0.007334      0.000877      0.000108


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09364162 eV

  energy  without entropy=      -97.09364162  energy(sigma->0) =      -97.09364162
  enthalpy is  TOTEN    =       -97.09359286 eV   P V=        0.00004876

 d Force =-0.2948539E-04[-0.614E-04, 0.248E-05]  d Energy =-0.1563505E-04-0.139E-04
 d Force = 0.6812356E+00[ 0.681E+00, 0.681E+00]  d Ewald  = 0.8338920E+00-0.153E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1017: real time    0.1027


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0106: real time    0.0113
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0148: real time    0.0148
    CHARGE:  cpu time    0.0695: real time    0.0697
 writing wavefunctions
     LOOP+:  cpu time 1232.4939: real time 1237.4603


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   97.7230: real time   98.3025
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   97.8967: real time   98.4770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9289855E-03  (-0.1038927E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4438845 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17380682
  Ewald energy   TEWEN  =     -1094.62199461
  -Hartree energ DENC   =      -715.90539126
  -exchange      EXHF   =        92.47042018
  -V(xc)+E(xc)   XCENC  =       120.78849406
  PAW double counting   =      3690.20676721    -3699.90762824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.37723033
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12489654 eV

  energy without entropy =      -95.12489654  energy(sigma->0) =      -95.12489654
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   98.2183: real time   98.4720
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.3894: real time   98.6436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7744803E-03  (-0.5175959E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4438688 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17380682
  Ewald energy   TEWEN  =     -1094.62199461
  -Hartree energ DENC   =      -716.26418611
  -exchange      EXHF   =        92.47695845
  -V(xc)+E(xc)   XCENC  =       120.79724805
  PAW double counting   =      3690.85810003    -3700.56028205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.03318121
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12567102 eV

  energy without entropy =      -95.12567102  energy(sigma->0) =      -95.12567102
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.0047: real time   98.4548
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.1755: real time   98.6260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3433843E-03  (-0.1742693E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436179 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17380682
  Ewald energy   TEWEN  =     -1094.62199461
  -Hartree energ DENC   =      -716.46721235
  -exchange      EXHF   =        92.47973140
  -V(xc)+E(xc)   XCENC  =       120.80099329
  PAW double counting   =      3691.85564327    -3701.55793664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.83690520
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12601440 eV

  energy without entropy =      -95.12601440  energy(sigma->0) =      -95.12601440
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0049: real time    0.0050
    TRIAL :  cpu time   98.0054: real time   98.4190
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.1765: real time   98.5906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1078011E-03  (-0.4423904E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434482 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17380682
  Ewald energy   TEWEN  =     -1094.62199461
  -Hartree energ DENC   =      -716.45084783
  -exchange      EXHF   =        92.47830522
  -V(xc)+E(xc)   XCENC  =       120.79899788
  PAW double counting   =      3692.67157378    -3702.37288116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.85094193
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12612220 eV

  energy without entropy =      -95.12612220  energy(sigma->0) =      -95.12612220
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0967
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   98.0664: real time   98.3505
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.2375: real time   98.5219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2063127E-04  (-0.8572110E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434445 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17380682
  Ewald energy   TEWEN  =     -1094.62199461
  -Hartree energ DENC   =      -716.39271241
  -exchange      EXHF   =        92.47706638
  -V(xc)+E(xc)   XCENC  =       120.79707103
  PAW double counting   =      3692.90799179    -3702.60860162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.90662983
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12614284 eV

  energy without entropy =      -95.12614284  energy(sigma->0) =      -95.12614284
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   97.7138: real time   98.2855
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   97.8849: real time   98.4570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4020962E-05  (-0.5778888E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434804 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17380682
  Ewald energy   TEWEN  =     -1094.62199461
  -Hartree energ DENC   =      -716.38774207
  -exchange      EXHF   =        92.47750586
  -V(xc)+E(xc)   XCENC  =       120.79738283
  PAW double counting   =      3692.81356350    -3702.51415804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.91237077
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12614686 eV

  energy without entropy =      -95.12614686  energy(sigma->0) =      -95.12614686
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.0968
    SETDIJ:  cpu time    0.0041: real time    0.0042
    TRIAL :  cpu time   98.3499: real time   98.6043
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   98.5210: real time   98.7760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4004652E-05  (-0.3632535E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434865 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17380682
  Ewald energy   TEWEN  =     -1094.62199461
  -Hartree energ DENC   =      -716.40425145
  -exchange      EXHF   =        92.47825747
  -V(xc)+E(xc)   XCENC  =       120.79824199
  PAW double counting   =      3692.70348891    -3702.40424327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.89731633
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12615086 eV

  energy without entropy =      -95.12615086  energy(sigma->0) =      -95.12615086
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.0972
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.0949: real time   98.5522
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.2667: real time   98.7244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2701679E-05  (-0.1967186E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434695 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17380682
  Ewald energy   TEWEN  =     -1094.62199461
  -Hartree energ DENC   =      -716.41159471
  -exchange      EXHF   =        92.47849917
  -V(xc)+E(xc)   XCENC  =       120.79854823
  PAW double counting   =      3692.66450383    -3702.36530202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.89047989
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12615356 eV

  energy without entropy =      -95.12615356  energy(sigma->0) =      -95.12615356
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0963
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.2689: real time   98.6795
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.4397: real time   98.8508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1424830E-05  (-0.7955642E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434577 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17380682
  Ewald energy   TEWEN  =     -1094.62199461
  -Hartree energ DENC   =      -716.40789293
  -exchange      EXHF   =        92.47835211
  -V(xc)+E(xc)   XCENC  =       120.79838920
  PAW double counting   =      3692.66174107    -3702.36248681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.89392945
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12615499 eV

  energy without entropy =      -95.12615499  energy(sigma->0) =      -95.12615499
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0963
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.3211: real time   98.6127
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   98.0886: real time   98.6598
    CHARGE:  cpu time    0.0699: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time  196.5812: real time  197.4446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5467543E-06  (-0.2776871E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434577 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17380682
  Ewald energy   TEWEN  =     -1094.62199461
  -Hartree energ DENC   =      -716.40369250
  -exchange      EXHF   =        92.47822321
  -V(xc)+E(xc)   XCENC  =       120.79824217
  PAW double counting   =      3692.65019004    -3702.35089861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.89788876
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12615553 eV

  energy without entropy =      -95.12615553  energy(sigma->0) =      -95.12615553
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0592


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8847       2 -48.8853       3 -48.8851       4 -48.8849       5 -30.2311
       6 -30.2315       7 -30.2314       8 -30.2315       9 -60.7306      10 -60.7302
      11 -60.7305      12 -60.7301
 
 
 
 E-fermi :   3.4620     XC(G=0):  -8.4620     alpha+bet :-10.9928


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8222      2.00000
      2     -16.0587      2.00000
      3     -15.3469      2.00000
      4     -15.1434      2.00000
      5     -11.6763      2.00000
      6      -9.9407      2.00000
      7      -9.1948      2.00000
      8      -7.5229      2.00000
      9      -7.1667      2.00000
     10      -6.1917      2.00000
     11      -5.5225      2.00000
     12      -4.8281      2.00000
     13      -4.2544      2.00000
     14      -3.4934      2.00000
     15      -2.1512      2.00000
     16      -1.3446      2.00000
     17       1.3457      2.00000
     18       2.1742      2.00000
     19       3.0212      2.00000
     20       3.1312      2.00000
     21      10.4256      0.00000
     22      11.0813      0.00000
     23      11.2743      0.00000
     24      12.3985      0.00000
     25      12.9401      0.00000
     26      12.9476      0.00000
     27      14.3048      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3568      2.00000
      2     -16.8862      2.00000
      3     -15.7674      2.00000
      4     -15.1686      2.00000
      5     -11.1287      2.00000
      6     -10.5359      2.00000
      7      -9.4947      2.00000
      8      -7.0585      2.00000
      9      -6.5475      2.00000
     10      -5.0107      2.00000
     11      -4.8254      2.00000
     12      -4.3376      2.00000
     13      -4.1058      2.00000
     14      -3.6481      2.00000
     15      -2.8968      2.00000
     16      -2.0630      2.00000
     17       1.6321      2.00000
     18       1.6386      2.00000
     19       2.2980      2.00000
     20       2.6941      2.00000
     21      10.6459      0.00000
     22      11.9248      0.00000
     23      12.2510      0.00000
     24      12.3525      0.00000
     25      13.1991      0.00000
     26      13.2420      0.00000
     27      13.7434      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -18.9942      2.00000
      2     -18.9939      2.00000
      3     -15.1792      2.00000
      4     -15.1785      2.00000
      5     -11.7668      2.00000
      6     -11.7657      2.00000
      7      -6.6973      2.00000
      8      -6.6966      2.00000
      9      -5.9146      2.00000
     10      -5.9141      2.00000
     11      -4.7526      2.00000
     12      -4.7524      2.00000
     13      -3.0734      2.00000
     14      -3.0728      2.00000
     15      -2.8458      2.00000
     16      -2.8457      2.00000
     17       1.1243      2.00000
     18       1.1263      2.00000
     19       2.1014      2.00000
     20       2.1018      2.00000
     21      11.4613      0.00000
     22      11.4619      0.00000
     23      11.8524      0.00000
     24      11.8531      0.00000
     25      13.5729      0.00000
     26      13.5729      0.00000
     27      13.9960      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4478      2.00000
      2     -17.6979      2.00000
      3     -14.8639      2.00000
      4     -14.1537      2.00000
      5     -11.5704      2.00000
      6     -11.1514      2.00000
      7      -7.8317      2.00000
      8      -7.6355      2.00000
      9      -7.5246      2.00000
     10      -6.4631      2.00000
     11      -5.4753      2.00000
     12      -3.9642      2.00000
     13      -3.8183      2.00000
     14      -2.9859      2.00000
     15      -2.8955      2.00000
     16      -1.3354      2.00000
     17       1.0259      2.00000
     18       2.0413      2.00000
     19       2.5471      2.00000
     20       2.7728      2.00000
     21       9.8077      0.00000
     22      11.1864      0.00000
     23      12.0272      0.00000
     24      12.3592      0.00000
     25      12.6586      0.00000
     26      13.2791      0.00000
     27      13.6436      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9737      2.00000
      2     -17.3173      2.00000
      3     -16.5793      2.00000
      4     -14.7472      2.00000
      5     -11.5434      2.00000
      6      -9.6729      2.00000
      7      -9.0356      2.00000
      8      -6.9371      2.00000
      9      -6.4167      2.00000
     10      -5.7006      2.00000
     11      -5.4595      2.00000
     12      -3.8812      2.00000
     13      -3.7170      2.00000
     14      -3.0720      2.00000
     15      -2.8010      2.00000
     16      -1.8444      2.00000
     17       0.9701      2.00000
     18       1.5647      2.00000
     19       1.6967      2.00000
     20       2.5306      2.00000
     21      10.2732      0.00000
     22      11.4038      0.00000
     23      12.0584      0.00000
     24      12.6828      0.00000
     25      12.8998      0.00000
     26      13.4542      0.00000
     27      13.9049      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6623      2.00000
      2     -18.6238      2.00000
      3     -16.1960      2.00000
      4     -16.1531      2.00000
      5     -10.8204      2.00000
      6     -10.6777      2.00000
      7      -7.6023      2.00000
      8      -7.4412      2.00000
      9      -5.4104      2.00000
     10      -5.1120      2.00000
     11      -4.5591      2.00000
     12      -4.3671      2.00000
     13      -3.1070      2.00000
     14      -3.0671      2.00000
     15      -2.9736      2.00000
     16      -2.8258      2.00000
     17       0.8189      2.00000
     18       1.2025      2.00000
     19       1.2708      2.00000
     20       1.9332      2.00000
     21      11.1556      0.00000
     22      11.2460      0.00000
     23      11.9022      0.00000
     24      12.2434      0.00000
     25      13.2030      0.00000
     26      13.6661      0.00000
     27      14.2259      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0028      2.00000
      2     -17.2809      2.00000
      3     -16.5557      2.00000
      4     -14.7461      2.00000
      5     -11.4624      2.00000
      6      -9.7382      2.00000
      7      -9.0903      2.00000
      8      -7.0782      2.00000
      9      -6.2546      2.00000
     10      -5.7662      2.00000
     11      -5.3924      2.00000
     12      -3.9693      2.00000
     13      -3.7505      2.00000
     14      -3.2524      2.00000
     15      -2.7942      2.00000
     16      -1.8918      2.00000
     17       1.3702      2.00000
     18       1.6699      2.00000
     19       2.0170      2.00000
     20       2.1223      2.00000
     21      10.0027      0.00000
     22      11.8007      0.00000
     23      11.9621      0.00000
     24      12.9378      0.00000
     25      12.9885      0.00000
     26      13.6245      0.00000
     27      13.9213      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3859      2.00000
      2     -19.3369      2.00000
      3     -14.2004      2.00000
      4     -14.1759      2.00000
      5     -11.5296      2.00000
      6     -11.5053      2.00000
      7      -8.2847      2.00000
      8      -8.0997      2.00000
      9      -6.1440      2.00000
     10      -5.9298      2.00000
     11      -4.9250      2.00000
     12      -4.8586      2.00000
     13      -3.7626      2.00000
     14      -3.1194      2.00000
     15      -1.9441      2.00000
     16      -1.7184      2.00000
     17       1.0629      2.00000
     18       1.3733      2.00000
     19       2.0609      2.00000
     20       2.4173      2.00000
     21      10.3427      0.00000
     22      11.4225      0.00000
     23      12.1283      0.00000
     24      12.2673      0.00000
     25      12.7690      0.00000
     26      13.0923      0.00000
     27      14.3272      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9481      2.00000
      2     -18.8930      2.00000
      3     -15.7063      2.00000
      4     -15.6691      2.00000
      5     -10.6596      2.00000
      6     -10.4706      2.00000
      7      -7.3909      2.00000
      8      -7.2697      2.00000
      9      -6.6897      2.00000
     10      -6.6010      2.00000
     11      -4.5692      2.00000
     12      -4.3428      2.00000
     13      -3.5517      2.00000
     14      -2.9765      2.00000
     15      -2.0232      2.00000
     16      -1.9686      2.00000
     17       0.8089      2.00000
     18       1.0362      2.00000
     19       1.4381      2.00000
     20       2.0987      2.00000
     21      10.6856      0.00000
     22      11.2335      0.00000
     23      11.6820      0.00000
     24      12.5404      0.00000
     25      13.1115      0.00000
     26      13.5486      0.00000
     27      14.1237      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6630      2.00000
      2     -17.6620      2.00000
      3     -17.6074      2.00000
      4     -17.6071      2.00000
      5      -9.2440      2.00000
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      9      -4.3176      2.00000
     10      -4.3128      2.00000
     11      -4.1649      2.00000
     12      -4.1618      2.00000
     13      -3.2021      2.00000
     14      -3.1899      2.00000
     15      -3.1371      2.00000
     16      -3.1245      2.00000
     17       0.4914      2.00000
     18       0.4986      2.00000
     19       1.3187      2.00000
     20       1.3239      2.00000
     21      11.6850      0.00000
     22      11.6943      0.00000
     23      12.1617      0.00000
     24      12.1661      0.00000
     25      13.1991      0.00000
     26      13.2238      0.00000
     27      13.6545      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7920      2.00000
      2     -16.1351      2.00000
      3     -15.3661      2.00000
      4     -15.1627      2.00000
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     10      -6.1553      2.00000
     11      -5.2978      2.00000
     12      -5.0695      2.00000
     13      -3.8619      2.00000
     14      -3.4619      2.00000
     15      -2.2217      2.00000
     16      -1.3969      2.00000
     17       1.0423      2.00000
     18       2.1265      2.00000
     19       2.6106      2.00000
     20       3.4157      2.00000
     21      10.4466      0.00000
     22      10.7726      0.00000
     23      11.1514      0.00000
     24      11.4064      0.00000
     25      12.4668      0.00000
     26      12.8983      0.00000
     27      15.0810      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3148      2.00000
      2     -16.9188      2.00000
      3     -15.8642      2.00000
      4     -15.1834      2.00000
      5     -11.0398      2.00000
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      7      -9.4663      2.00000
      8      -7.3729      2.00000
      9      -6.1268      2.00000
     10      -4.8802      2.00000
     11      -4.7311      2.00000
     12      -4.2520      2.00000
     13      -3.9170      2.00000
     14      -3.8064      2.00000
     15      -2.9631      2.00000
     16      -1.7985      2.00000
     17       1.0616      2.00000
     18       1.6328      2.00000
     19       1.7823      2.00000
     20       3.0887      2.00000
     21      10.4554      0.00000
     22      11.1268      0.00000
     23      12.0871      0.00000
     24      12.4451      0.00000
     25      12.8818      0.00000
     26      12.9436      0.00000
     27      14.2178      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0204      2.00000
      2     -18.9658      2.00000
      3     -15.2133      2.00000
      4     -15.1478      2.00000
      5     -11.8074      2.00000
      6     -11.7265      2.00000
      7      -6.6979      2.00000
      8      -6.6580      2.00000
      9      -6.1878      2.00000
     10      -5.5844      2.00000
     11      -5.0028      2.00000
     12      -4.5860      2.00000
     13      -3.0745      2.00000
     14      -3.0693      2.00000
     15      -2.8977      2.00000
     16      -2.7950      2.00000
     17       0.8370      2.00000
     18       1.5750      2.00000
     19       1.5964      2.00000
     20       2.5007      2.00000
     21      10.8793      0.00000
     22      11.7929      0.00000
     23      11.7957      0.00000
     24      11.9952      0.00000
     25      13.4800      0.00000
     26      13.6080      0.00000
     27      13.8388      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3564      2.00000
      2     -16.8852      2.00000
      3     -15.7685      2.00000
      4     -15.1691      2.00000
      5     -11.1320      2.00000
      6     -10.5384      2.00000
      7      -9.4943      2.00000
      8      -7.0650      2.00000
      9      -6.5375      2.00000
     10      -4.9991      2.00000
     11      -4.8319      2.00000
     12      -4.3307      2.00000
     13      -4.1104      2.00000
     14      -3.6490      2.00000
     15      -2.8948      2.00000
     16      -2.0611      2.00000
     17       1.6340      2.00000
     18       1.6353      2.00000
     19       2.3134      2.00000
     20       2.6799      2.00000
     21      10.6457      0.00000
     22      11.9087      0.00000
     23      12.2312      0.00000
     24      12.3547      0.00000
     25      13.1973      0.00000
     26      13.2321      0.00000
     27      13.7238      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4045      2.00000
      2     -17.7532      2.00000
      3     -14.8893      2.00000
      4     -14.2172      2.00000
      5     -11.5448      2.00000
      6     -11.2258      2.00000
      7      -7.8170      2.00000
      8      -7.5305      2.00000
      9      -7.3848      2.00000
     10      -6.6492      2.00000
     11      -4.9133      2.00000
     12      -4.0163      2.00000
     13      -3.7898      2.00000
     14      -3.0981      2.00000
     15      -2.8841      2.00000
     16      -1.2851      2.00000
     17       0.7071      2.00000
     18       1.9367      2.00000
     19       2.1342      2.00000
     20       3.1293      2.00000
     21      10.2194      0.00000
     22      10.8900      0.00000
     23      11.4059      0.00000
     24      11.8219      0.00000
     25      12.3701      0.00000
     26      13.1720      0.00000
     27      14.3580      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9432      2.00000
      2     -17.3551      2.00000
      3     -16.6008      2.00000
      4     -14.7516      2.00000
      5     -11.6241      2.00000
      6      -9.6081      2.00000
      7      -8.9821      2.00000
      8      -6.6620      2.00000
      9      -6.6495      2.00000
     10      -5.6679      2.00000
     11      -5.5480      2.00000
     12      -3.7441      2.00000
     13      -3.7153      2.00000
     14      -2.8954      2.00000
     15      -2.8303      2.00000
     16      -1.7878      2.00000
     17       0.6067      2.00000
     18       1.2570      2.00000
     19       1.7594      2.00000
     20       2.7999      2.00000
     21      10.4554      0.00000
     22      11.4400      0.00000
     23      11.6219      0.00000
     24      12.1577      0.00000
     25      13.0560      0.00000
     26      13.2070      0.00000
     27      13.9607      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6615      2.00000
      2     -18.6229      2.00000
      3     -16.1970      2.00000
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      7      -7.5946      2.00000
      8      -7.4330      2.00000
      9      -5.4181      2.00000
     10      -5.1247      2.00000
     11      -4.5522      2.00000
     12      -4.3649      2.00000
     13      -3.1059      2.00000
     14      -3.0653      2.00000
     15      -2.9681      2.00000
     16      -2.8183      2.00000
     17       0.8272      2.00000
     18       1.1987      2.00000
     19       1.2707      2.00000
     20       1.9205      2.00000
     21      11.1486      0.00000
     22      11.2487      0.00000
     23      11.9065      0.00000
     24      12.2499      0.00000
     25      13.1869      0.00000
     26      13.6698      0.00000
     27      14.2276      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9731      2.00000
      2     -17.3181      2.00000
      3     -16.5777      2.00000
      4     -14.7489      2.00000
      5     -11.5473      2.00000
      6      -9.6709      2.00000
      7      -9.0421      2.00000
      8      -6.9315      2.00000
      9      -6.4194      2.00000
     10      -5.6885      2.00000
     11      -5.4605      2.00000
     12      -3.8773      2.00000
     13      -3.7255      2.00000
     14      -3.0675      2.00000
     15      -2.8005      2.00000
     16      -1.8402      2.00000
     17       0.9630      2.00000
     18       1.5678      2.00000
     19       1.7137      2.00000
     20       2.5124      2.00000
     21      10.2785      0.00000
     22      11.3947      0.00000
     23      12.0518      0.00000
     24      12.6739      0.00000
     25      12.8851      0.00000
     26      13.4771      0.00000
     27      13.9034      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3932      2.00000
      2     -19.3293      2.00000
      3     -14.1952      2.00000
      4     -14.1820      2.00000
      5     -11.5992      2.00000
      6     -11.4354      2.00000
      7      -8.2968      2.00000
      8      -8.0673      2.00000
      9      -6.1181      2.00000
     10      -5.9920      2.00000
     11      -4.9800      2.00000
     12      -4.7664      2.00000
     13      -3.8083      2.00000
     14      -3.1253      2.00000
     15      -1.9928      2.00000
     16      -1.6521      2.00000
     17       1.2596      2.00000
     18       1.3055      2.00000
     19       1.8087      2.00000
     20       2.5836      2.00000
     21      10.2732      0.00000
     22      11.6186      0.00000
     23      11.8443      0.00000
     24      12.3704      0.00000
     25      12.5027      0.00000
     26      13.3704      0.00000
     27      14.0582      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9484      2.00000
      2     -18.8928      2.00000
      3     -15.7059      2.00000
      4     -15.6695      2.00000
      5     -10.6624      2.00000
      6     -10.4677      2.00000
      7      -7.3857      2.00000
      8      -7.2749      2.00000
      9      -6.6889      2.00000
     10      -6.6022      2.00000
     11      -4.5717      2.00000
     12      -4.3374      2.00000
     13      -3.5576      2.00000
     14      -2.9735      2.00000
     15      -2.0207      2.00000
     16      -1.9709      2.00000
     17       0.8044      2.00000
     18       1.0430      2.00000
     19       1.4451      2.00000
     20       2.0894      2.00000
     21      10.6846      0.00000
     22      11.2388      0.00000
     23      11.6751      0.00000
     24      12.5430      0.00000
     25      13.1052      0.00000
     26      13.5522      0.00000
     27      14.1317      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6568      2.00000
      2     -17.6564      2.00000
      3     -17.6136      2.00000
      4     -17.6131      2.00000
      5      -9.1280      2.00000
      6      -9.1275      2.00000
      7      -9.0718      2.00000
      8      -9.0713      2.00000
      9      -4.3129      2.00000
     10      -4.3125      2.00000
     11      -4.1615      2.00000
     12      -4.1612      2.00000
     13      -3.1726      2.00000
     14      -3.1721      2.00000
     15      -3.1514      2.00000
     16      -3.1509      2.00000
     17       0.7582      2.00000
     18       0.7587      2.00000
     19       1.0267      2.00000
     20       1.0272      2.00000
     21      11.7867      0.00000
     22      11.7873      0.00000
     23      12.1663      0.00000
     24      12.1668      0.00000
     25      13.3829      0.00000
     26      13.3834      0.00000
     27      13.5325      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9482      2.00000
      2     -18.8929      2.00000
      3     -15.7059      2.00000
      4     -15.6695      2.00000
      5     -10.6623      2.00000
      6     -10.4677      2.00000
      7      -7.3859      2.00000
      8      -7.2749      2.00000
      9      -6.6887      2.00000
     10      -6.6024      2.00000
     11      -4.5720      2.00000
     12      -4.3371      2.00000
     13      -3.5578      2.00000
     14      -2.9738      2.00000
     15      -2.0209      2.00000
     16      -1.9707      2.00000
     17       0.8043      2.00000
     18       1.0430      2.00000
     19       1.4457      2.00000
     20       2.0890      2.00000
     21      10.6849      0.00000
     22      11.2385      0.00000
     23      11.6753      0.00000
     24      12.5432      0.00000
     25      13.1056      0.00000
     26      13.5518      0.00000
     27      14.1287      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4478      2.00000
      2     -17.6979      2.00000
      3     -14.8639      2.00000
      4     -14.1537      2.00000
      5     -11.5704      2.00000
      6     -11.1514      2.00000
      7      -7.8319      2.00000
      8      -7.6357      2.00000
      9      -7.5244      2.00000
     10      -6.4631      2.00000
     11      -5.4751      2.00000
     12      -3.9641      2.00000
     13      -3.8182      2.00000
     14      -2.9861      2.00000
     15      -2.8952      2.00000
     16      -1.3353      2.00000
     17       1.0261      2.00000
     18       2.0412      2.00000
     19       2.5470      2.00000
     20       2.7726      2.00000
     21       9.8077      0.00000
     22      11.1866      0.00000
     23      12.0274      0.00000
     24      12.3588      0.00000
     25      12.6587      0.00000
     26      13.2777      0.00000
     27      13.6434      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9738      2.00000
      2     -17.3172      2.00000
      3     -16.5792      2.00000
      4     -14.7475      2.00000
      5     -11.5435      2.00000
      6      -9.6731      2.00000
      7      -9.0352      2.00000
      8      -6.9370      2.00000
      9      -6.4168      2.00000
     10      -5.7007      2.00000
     11      -5.4596      2.00000
     12      -3.8815      2.00000
     13      -3.7169      2.00000
     14      -3.0716      2.00000
     15      -2.8013      2.00000
     16      -1.8440      2.00000
     17       0.9708      2.00000
     18       1.5642      2.00000
     19       1.6968      2.00000
     20       2.5301      2.00000
     21      10.2734      0.00000
     22      11.4039      0.00000
     23      12.0583      0.00000
     24      12.6830      0.00000
     25      12.8994      0.00000
     26      13.4535      0.00000
     27      13.9037      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6623      2.00000
      2     -18.6238      2.00000
      3     -16.1958      2.00000
      4     -16.1533      2.00000
      5     -10.8207      2.00000
      6     -10.6773      2.00000
      7      -7.6020      2.00000
      8      -7.4416      2.00000
      9      -5.4106      2.00000
     10      -5.1117      2.00000
     11      -4.5592      2.00000
     12      -4.3669      2.00000
     13      -3.1067      2.00000
     14      -3.0670      2.00000
     15      -2.9736      2.00000
     16      -2.8261      2.00000
     17       0.8192      2.00000
     18       1.2026      2.00000
     19       1.2710      2.00000
     20       1.9326      2.00000
     21      11.1554      0.00000
     22      11.2460      0.00000
     23      11.9019      0.00000
     24      12.2438      0.00000
     25      13.2036      0.00000
     26      13.6662      0.00000
     27      14.2255      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0028      2.00000
      2     -17.2810      2.00000
      3     -16.5558      2.00000
      4     -14.7459      2.00000
      5     -11.4623      2.00000
      6      -9.7381      2.00000
      7      -9.0907      2.00000
      8      -7.0784      2.00000
      9      -6.2548      2.00000
     10      -5.7661      2.00000
     11      -5.3920      2.00000
     12      -3.9687      2.00000
     13      -3.7505      2.00000
     14      -3.2528      2.00000
     15      -2.7942      2.00000
     16      -1.8920      2.00000
     17       1.3699      2.00000
     18       1.6701      2.00000
     19       2.0173      2.00000
     20       2.1221      2.00000
     21      10.0026      0.00000
     22      11.8008      0.00000
     23      11.9619      0.00000
     24      12.9382      0.00000
     25      12.9893      0.00000
     26      13.6245      0.00000
     27      13.9216      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7611      2.00000
      2     -16.2119      2.00000
      3     -15.3850      2.00000
      4     -15.1818      2.00000
      5     -11.6765      2.00000
      6      -9.8253      2.00000
      7      -9.4920      2.00000
      8      -7.7558      2.00000
      9      -6.3809      2.00000
     10      -6.1175      2.00000
     11      -5.2424      2.00000
     12      -5.0391      2.00000
     13      -3.5791      2.00000
     14      -3.4245      2.00000
     15      -2.3381      2.00000
     16      -1.4539      2.00000
     17       0.7876      2.00000
     18       2.1815      2.00000
     19       2.4013      2.00000
     20       3.3745      2.00000
     21      10.2873      0.00000
     22      10.5148      0.00000
     23      10.8376      0.00000
     24      11.3520      0.00000
     25      11.9153      0.00000
     26      12.8211      0.00000
     27      15.4447      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3143      2.00000
      2     -16.9178      2.00000
      3     -15.8653      2.00000
      4     -15.1839      2.00000
      5     -11.0432      2.00000
      6     -10.6005      2.00000
      7      -9.4659      2.00000
      8      -7.3747      2.00000
      9      -6.1218      2.00000
     10      -4.8741      2.00000
     11      -4.7292      2.00000
     12      -4.2435      2.00000
     13      -3.9255      2.00000
     14      -3.8089      2.00000
     15      -2.9604      2.00000
     16      -1.7967      2.00000
     17       1.0569      2.00000
     18       1.6473      2.00000
     19       1.7851      2.00000
     20       3.0752      2.00000
     21      10.4489      0.00000
     22      11.1222      0.00000
     23      12.0809      0.00000
     24      12.4364      0.00000
     25      12.8753      0.00000
     26      12.9427      0.00000
     27      14.1991      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.9930      2.00000
      2     -18.9927      2.00000
      3     -15.1810      2.00000
      4     -15.1804      2.00000
      5     -11.7707      2.00000
      6     -11.7697      2.00000
      7      -6.6852      2.00000
      8      -6.6842      2.00000
      9      -5.9295      2.00000
     10      -5.9290      2.00000
     11      -4.7450      2.00000
     12      -4.7447      2.00000
     13      -3.0632      2.00000
     14      -3.0630      2.00000
     15      -2.8477      2.00000
     16      -2.8476      2.00000
     17       1.1385      2.00000
     18       1.1407      2.00000
     19       2.0848      2.00000
     20       2.0849      2.00000
     21      11.4420      0.00000
     22      11.4432      0.00000
     23      11.8494      0.00000
     24      11.8505      0.00000
     25      13.5639      0.00000
     26      13.5642      0.00000
     27      13.9860      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4045      2.00000
      2     -17.7532      2.00000
      3     -14.8893      2.00000
      4     -14.2173      2.00000
      5     -11.5448      2.00000
      6     -11.2258      2.00000
      7      -7.8171      2.00000
      8      -7.5306      2.00000
      9      -7.3847      2.00000
     10      -6.6491      2.00000
     11      -4.9130      2.00000
     12      -4.0162      2.00000
     13      -3.7898      2.00000
     14      -3.0980      2.00000
     15      -2.8840      2.00000
     16      -1.2850      2.00000
     17       0.7072      2.00000
     18       1.9365      2.00000
     19       2.1343      2.00000
     20       3.1291      2.00000
     21      10.2193      0.00000
     22      10.8897      0.00000
     23      11.4059      0.00000
     24      11.8227      0.00000
     25      12.3697      0.00000
     26      13.1719      0.00000
     27      14.3567      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9731      2.00000
      2     -17.3182      2.00000
      3     -16.5778      2.00000
      4     -14.7487      2.00000
      5     -11.5473      2.00000
      6      -9.6709      2.00000
      7      -9.0425      2.00000
      8      -6.9317      2.00000
      9      -6.4196      2.00000
     10      -5.6884      2.00000
     11      -5.4600      2.00000
     12      -3.8768      2.00000
     13      -3.7255      2.00000
     14      -3.0673      2.00000
     15      -2.8008      2.00000
     16      -1.8405      2.00000
     17       0.9630      2.00000
     18       1.5679      2.00000
     19       1.7134      2.00000
     20       2.5125      2.00000
     21      10.2784      0.00000
     22      11.3946      0.00000
     23      12.0518      0.00000
     24      12.6745      0.00000
     25      12.8852      0.00000
     26      13.4764      0.00000
     27      13.9035      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6614      2.00000
      2     -18.6230      2.00000
      3     -16.1969      2.00000
      4     -16.1543      2.00000
      5     -10.8248      2.00000
      6     -10.6817      2.00000
      7      -7.5945      2.00000
      8      -7.4332      2.00000
      9      -5.4182      2.00000
     10      -5.1246      2.00000
     11      -4.5522      2.00000
     12      -4.3648      2.00000
     13      -3.1057      2.00000
     14      -3.0652      2.00000
     15      -2.9681      2.00000
     16      -2.8187      2.00000
     17       0.8274      2.00000
     18       1.1993      2.00000
     19       1.2702      2.00000
     20       1.9202      2.00000
     21      11.1484      0.00000
     22      11.2488      0.00000
     23      11.9063      0.00000
     24      12.2505      0.00000
     25      13.1871      0.00000
     26      13.6699      0.00000
     27      14.2281      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9432      2.00000
      2     -17.3550      2.00000
      3     -16.6007      2.00000
      4     -14.7518      2.00000
      5     -11.6241      2.00000
      6      -9.6082      2.00000
      7      -8.9817      2.00000
      8      -6.6618      2.00000
      9      -6.6496      2.00000
     10      -5.6680      2.00000
     11      -5.5483      2.00000
     12      -3.7444      2.00000
     13      -3.7152      2.00000
     14      -2.8956      2.00000
     15      -2.8303      2.00000
     16      -1.7874      2.00000
     17       0.6071      2.00000
     18       1.2569      2.00000
     19       1.7594      2.00000
     20       2.7996      2.00000
     21      10.4559      0.00000
     22      11.4394      0.00000
     23      11.6220      0.00000
     24      12.1578      0.00000
     25      13.0554      0.00000
     26      13.2070      0.00000
     27      13.9612      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3861      2.00000
      2     -19.3367      2.00000
      3     -14.2005      2.00000
      4     -14.1759      2.00000
      5     -11.5292      2.00000
      6     -11.5059      2.00000
      7      -8.2852      2.00000
      8      -8.0994      2.00000
      9      -6.1439      2.00000
     10      -5.9296      2.00000
     11      -4.9249      2.00000
     12      -4.8586      2.00000
     13      -3.7620      2.00000
     14      -3.1198      2.00000
     15      -1.9435      2.00000
     16      -1.7187      2.00000
     17       1.0634      2.00000
     18       1.3730      2.00000
     19       2.0603      2.00000
     20       2.4175      2.00000
     21      10.3425      0.00000
     22      11.4221      0.00000
     23      12.1280      0.00000
     24      12.2681      0.00000
     25      12.7690      0.00000
     26      13.0914      0.00000
     27      14.3267      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9481      2.00000
      2     -18.8930      2.00000
      3     -15.7060      2.00000
      4     -15.6694      2.00000
      5     -10.6596      2.00000
      6     -10.4707      2.00000
      7      -7.3909      2.00000
      8      -7.2696      2.00000
      9      -6.6895      2.00000
     10      -6.6011      2.00000
     11      -4.5695      2.00000
     12      -4.3425      2.00000
     13      -3.5513      2.00000
     14      -2.9769      2.00000
     15      -2.0232      2.00000
     16      -1.9686      2.00000
     17       0.8096      2.00000
     18       1.0358      2.00000
     19       1.4382      2.00000
     20       2.0982      2.00000
     21      10.6858      0.00000
     22      11.2335      0.00000
     23      11.6818      0.00000
     24      12.5408      0.00000
     25      13.1121      0.00000
     26      13.5475      0.00000
     27      14.1238      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6628      2.00000
      2     -17.6620      2.00000
      3     -17.6077      2.00000
      4     -17.6070      2.00000
      5      -9.2436      2.00000
      6      -9.2369      2.00000
      7      -8.9551      2.00000
      8      -8.9487      2.00000
      9      -4.3175      2.00000
     10      -4.3122      2.00000
     11      -4.1654      2.00000
     12      -4.1622      2.00000
     13      -3.2022      2.00000
     14      -3.1896      2.00000
     15      -3.1373      2.00000
     16      -3.1242      2.00000
     17       0.4921      2.00000
     18       0.4991      2.00000
     19       1.3182      2.00000
     20       1.3231      2.00000
     21      11.6848      0.00000
     22      11.6947      0.00000
     23      12.1620      0.00000
     24      12.1657      0.00000
     25      13.1993      0.00000
     26      13.2235      0.00000
     27      13.6631      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.602  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.943  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.750   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.744   0.001
 -0.002  -0.003   0.001  -0.000  -3.948  -0.002   0.001   7.751
  0.008   0.010   7.750   0.003  -0.002 -17.320  -0.007   0.003
 -0.017  -0.022   0.003   7.744   0.001  -0.007 -17.306  -0.004
  0.006   0.008  -0.002   0.001   7.751   0.003  -0.004 -17.324
 total augmentation occupancy for first ion, spin component:           1
  7.307  -3.229  -0.094   0.083  -0.007  -0.025   0.032  -0.007
 -3.229   1.522   0.097  -0.135   0.035   0.017  -0.024   0.006
 -0.094   0.097   1.526  -0.077   0.011   0.139   0.004  -0.003
  0.083  -0.135  -0.077   1.626  -0.056   0.004   0.130   0.002
 -0.007   0.035   0.011  -0.056   1.491  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0035: real time    0.0035
    FORHF :  cpu time  152.0281: real time  152.6400
    FORNL :  cpu time    0.0435: real time    0.0436
    STRESS:  cpu time    0.1164: real time    0.1167
    FORCOR:  cpu time    0.0981: real time    0.0983
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96750

 E6    (eV) :    -1.0403
 E8    (eV) :    -0.9272
 % E8        : 47.13
    FORVDW:  cpu time    0.1436: real time    0.1442

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.17381    91.17381    91.17381
  Ewald     172.71144    -2.93899 -1264.39670    -0.01641     0.04330    -1.21514
  Hartree   581.47951   480.93824  -346.01442    -0.00286     0.02364    -0.76924
  E(xc)    -131.26428  -131.46431  -132.23205    -0.00015     0.00009    -0.00011
  Local   -1279.03652 -1012.29886  1035.36067     0.01587    -0.06415     1.93393
  n-local   -71.41560   -74.53713   -82.98519    -0.00026     0.00020    -0.01054
  augment     2.50209     2.90546     4.28077     0.00010    -0.00012     0.00136
  Kinetic   672.83754   685.39958   734.12726     0.00496    -0.00295     0.05334
  Fock      -37.04962   -37.22387   -37.46148     0.00005    -0.00002     0.00009
  vdW        -1.97594    -2.00807    -1.89353    -0.00000    -0.00001    -0.00030
  -------------------------------------------------------------------------------------
  Total      -0.03759    -0.05415    -0.04089     0.00131    -0.00001    -0.00661
  in kB      -0.77089    -1.11035    -0.83840     0.02692    -0.00029    -0.13560
  external pressure =       -0.91 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.13
      direct lattice vectors                 reciprocal lattice vectors
     3.985543572  0.000041442 -0.003254688     0.250994765  0.000005836  0.107713643
    -0.000130854  4.288987100  0.000072519     0.000086892  0.233153436  0.109372571
    -1.962124098 -2.144124334  4.572265648     0.000178665 -0.000003694  0.218784891

  length of vectors
     3.985544901  4.288987102  5.417823667     0.273131106  0.257532312  0.218784964


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.656E+01 -.350E+02 0.115E+03   0.835E+01 0.375E+02 -.120E+03   -.172E+01 -.242E+01 0.490E+01
   -.681E+01 0.350E+02 -.115E+03   0.860E+01 -.376E+02 0.120E+03   -.172E+01 0.243E+01 -.489E+01
   -.677E+01 -.350E+02 -.115E+03   0.857E+01 0.376E+02 0.120E+03   -.172E+01 -.243E+01 -.489E+01
   -.657E+01 0.350E+02 0.115E+03   0.836E+01 -.375E+02 -.120E+03   -.172E+01 0.242E+01 0.489E+01
   -.973E+01 -.238E+02 0.605E+02   0.113E+02 0.262E+02 -.661E+02   -.154E+01 -.229E+01 0.540E+01
   -.989E+01 0.238E+02 -.605E+02   0.115E+02 -.262E+02 0.661E+02   -.156E+01 0.229E+01 -.540E+01
   -.990E+01 -.238E+02 -.605E+02   0.115E+02 0.262E+02 0.661E+02   -.156E+01 -.229E+01 -.540E+01
   -.973E+01 0.238E+02 0.605E+02   0.113E+02 -.262E+02 -.661E+02   -.154E+01 0.229E+01 0.540E+01
   0.123E+02 -.395E+02 0.126E+03   -.200E+02 0.505E+02 -.143E+03   0.709E+01 -.102E+02 0.162E+02
   0.122E+02 0.395E+02 -.126E+03   -.198E+02 -.505E+02 0.143E+03   0.707E+01 0.102E+02 -.162E+02
   0.121E+02 -.395E+02 -.126E+03   -.198E+02 0.505E+02 0.143E+03   0.707E+01 -.102E+02 -.162E+02
   0.123E+02 0.395E+02 0.126E+03   -.200E+02 -.505E+02 -.143E+03   0.709E+01 0.102E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.502E-03 -.307E-02   0.711E-14 0.711E-14 0.000E+00   0.152E+02 0.117E-03 0.300E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.33976      1.71497      4.09428        -0.001548      0.007412      0.002357
      0.31018      0.32766      0.72118        -0.002310     -0.006750     -0.005004
      2.30297      1.71454      0.71966        -0.002762      0.007351     -0.005346
     -1.65294      0.32805      4.09616        -0.002469     -0.008315      0.001013
      0.62422      2.12556      3.12635         0.000855     -0.000270      0.003719
      0.59668     -0.08319      1.68845         0.004343      0.001144     -0.001644
      2.58982      2.12495      1.68703         0.003027      0.000121     -0.002365
      2.61729     -0.08294      3.12525        -0.000116      0.001573      0.002095
     -1.12261      1.66934      4.18387        -0.000947      0.003465      0.003020
      2.83322      0.37337      0.63048         0.001187     -0.004734      0.001437
      0.84040      1.66898      0.63259         0.001836      0.002986     -0.001019
      0.87022      0.37373      4.18236        -0.001096     -0.003982      0.001738
 -----------------------------------------------------------------------------------
    total drift:                               -0.004229     -0.000631     -0.000206


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09365796 eV

  energy  without entropy=      -97.09365796  energy(sigma->0) =      -97.09365796
  enthalpy is  TOTEN    =       -97.09360919 eV   P V=        0.00004877

 d Force = 0.2574427E-04[-0.615E-06, 0.521E-04]  d Energy = 0.1632490E-04 0.942E-05
 d Force =-0.5776772E+00[-0.578E+00,-0.578E+00]  d Ewald  =-0.7070307E+00 0.129E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1027


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0112
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0173: real time    0.0173
    ORTHCH:  cpu time    0.0148: real time    0.0149
    CHARGE:  cpu time    0.0698: real time    0.0700
 writing wavefunctions
     LOOP+:  cpu time 1233.3996: real time 1238.5579


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   97.9127: real time   98.3321
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0693: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   98.0862: real time   98.5066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4735877E-03  (-0.3076676E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4429946 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.18060492
  Ewald energy   TEWEN  =     -1094.97549326
  -Hartree energ DENC   =      -716.35738623
  -exchange      EXHF   =        92.47981114
  -V(xc)+E(xc)   XCENC  =       120.80048180
  PAW double counting   =      3693.29405273    -3702.99411340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.60149872
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12568140 eV

  energy without entropy =      -95.12568140  energy(sigma->0) =      -95.12568140
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.2077: real time   98.5178
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.3785: real time   98.6890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2143473E-03  (-0.1156401E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4430364 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.18060492
  Ewald energy   TEWEN  =     -1094.97549326
  -Hartree energ DENC   =      -716.14668010
  -exchange      EXHF   =        92.47594352
  -V(xc)+E(xc)   XCENC  =       120.79531374
  PAW double counting   =      3692.79150825    -3702.49080044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.80415200
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12589575 eV

  energy without entropy =      -95.12589575  energy(sigma->0) =      -95.12589575
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   97.7731: real time   98.3780
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   97.9433: real time   98.5486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7201580E-04  (-0.3296452E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4431696 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.18060492
  Ewald energy   TEWEN  =     -1094.97549326
  -Hartree energ DENC   =      -716.05992716
  -exchange      EXHF   =        92.47494349
  -V(xc)+E(xc)   XCENC  =       120.79396833
  PAW double counting   =      3692.21175585    -3701.91113465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.88854490
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12596776 eV

  energy without entropy =      -95.12596776  energy(sigma->0) =      -95.12596776
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   98.1253: real time   98.3758
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.2955: real time   98.5464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1971317E-04  (-0.8562619E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4432455 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.18060492
  Ewald energy   TEWEN  =     -1094.97549326
  -Hartree energ DENC   =      -716.08080720
  -exchange      EXHF   =        92.47586769
  -V(xc)+E(xc)   XCENC  =       120.79525327
  PAW double counting   =      3691.85942015    -3701.55932477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.86936790
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12598748 eV

  energy without entropy =      -95.12598748  energy(sigma->0) =      -95.12598748
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   98.3890: real time   98.6393
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0692: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   98.5588: real time   98.8095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4222240E-05  (-0.2576888E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4432461 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.18060492
  Ewald energy   TEWEN  =     -1094.97549326
  -Hartree energ DENC   =      -716.11216436
  -exchange      EXHF   =        92.47650025
  -V(xc)+E(xc)   XCENC  =       120.79621611
  PAW double counting   =      3691.77373106    -3701.47395170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.83929434
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12599170 eV

  energy without entropy =      -95.12599170  energy(sigma->0) =      -95.12599170
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0043: real time    0.0043
    TRIAL :  cpu time   98.5212: real time   98.7717
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.6915: real time   98.9424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1451036E-05  (-0.1752700E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4432232 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.18060492
  Ewald energy   TEWEN  =     -1094.97549326
  -Hartree energ DENC   =      -716.11806100
  -exchange      EXHF   =        92.47633281
  -V(xc)+E(xc)   XCENC  =       120.79611751
  PAW double counting   =      3691.84399219    -3701.54421604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.83312990
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12599315 eV

  energy without entropy =      -95.12599315  energy(sigma->0) =      -95.12599315
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.0963
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.6548: real time   98.9071
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0700: real time    0.0702
    --------------------------------------------
      LOOP:  cpu time   98.8266: real time   99.0793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1119816E-05  (-0.8497919E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4432188 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.18060492
  Ewald energy   TEWEN  =     -1094.97549326
  -Hartree energ DENC   =      -716.10965184
  -exchange      EXHF   =        92.47593709
  -V(xc)+E(xc)   XCENC  =       120.79565473
  PAW double counting   =      3691.90977872    -3701.60990347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.84078078
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12599427 eV

  energy without entropy =      -95.12599427  energy(sigma->0) =      -95.12599427
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   98.6174: real time   98.8690
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   98.6221: real time   98.8725
    CHARGE:  cpu time    0.0720: real time    0.0722
    --------------------------------------------
      LOOP:  cpu time  197.4123: real time  197.9147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5421480E-06  (-0.3457692E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4432278 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.18060492
  Ewald energy   TEWEN  =     -1094.97549326
  -Hartree energ DENC   =      -716.10557822
  -exchange      EXHF   =        92.47587240
  -V(xc)+E(xc)   XCENC  =       120.79548861
  PAW double counting   =      3691.91575994    -3701.61585935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.84458388
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12599481 eV

  energy without entropy =      -95.12599481  energy(sigma->0) =      -95.12599481
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8720


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8840       2 -48.8846       3 -48.8844       4 -48.8841       5 -30.2302
       6 -30.2312       7 -30.2310       8 -30.2304       9 -60.7300      10 -60.7297
      11 -60.7299      12 -60.7296
 
 
 
 E-fermi :   3.4638     XC(G=0):  -8.4626     alpha+bet :-10.9936


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8203      2.00000
      2     -16.0574      2.00000
      3     -15.3455      2.00000
      4     -15.1411      2.00000
      5     -11.6743      2.00000
      6      -9.9387      2.00000
      7      -9.1918      2.00000
      8      -7.5209      2.00000
      9      -7.1662      2.00000
     10      -6.1898      2.00000
     11      -5.5224      2.00000
     12      -4.8267      2.00000
     13      -4.2532      2.00000
     14      -3.4915      2.00000
     15      -2.1495      2.00000
     16      -1.3442      2.00000
     17       1.3463      2.00000
     18       2.1738      2.00000
     19       3.0219      2.00000
     20       3.1313      2.00000
     21      10.4283      0.00000
     22      11.0809      0.00000
     23      11.2739      0.00000
     24      12.3958      0.00000
     25      12.9426      0.00000
     26      12.9467      0.00000
     27      14.3059      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3549      2.00000
      2     -16.8840      2.00000
      3     -15.7662      2.00000
      4     -15.1672      2.00000
      5     -11.1267      2.00000
      6     -10.5335      2.00000
      7      -9.4929      2.00000
      8      -7.0569      2.00000
      9      -6.5462      2.00000
     10      -5.0100      2.00000
     11      -4.8233      2.00000
     12      -4.3365      2.00000
     13      -4.1042      2.00000
     14      -3.6465      2.00000
     15      -2.8953      2.00000
     16      -2.0622      2.00000
     17       1.6322      2.00000
     18       1.6388      2.00000
     19       2.2984      2.00000
     20       2.6941      2.00000
     21      10.6484      0.00000
     22      11.9253      0.00000
     23      12.2494      0.00000
     24      12.3526      0.00000
     25      13.2000      0.00000
     26      13.2412      0.00000
     27      13.7426      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -18.9922      2.00000
      2     -18.9918      2.00000
      3     -15.1780      2.00000
      4     -15.1774      2.00000
      5     -11.7645      2.00000
      6     -11.7636      2.00000
      7      -6.6960      2.00000
      8      -6.6955      2.00000
      9      -5.9127      2.00000
     10      -5.9124      2.00000
     11      -4.7515      2.00000
     12      -4.7514      2.00000
     13      -3.0714      2.00000
     14      -3.0710      2.00000
     15      -2.8440      2.00000
     16      -2.8438      2.00000
     17       1.1245      2.00000
     18       1.1261      2.00000
     19       2.1014      2.00000
     20       2.1017      2.00000
     21      11.4621      0.00000
     22      11.4628      0.00000
     23      11.8535      0.00000
     24      11.8542      0.00000
     25      13.5730      0.00000
     26      13.5731      0.00000
     27      13.9958      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4459      2.00000
      2     -17.6962      2.00000
      3     -14.8617      2.00000
      4     -14.1527      2.00000
      5     -11.5686      2.00000
      6     -11.1490      2.00000
      7      -7.8305      2.00000
      8      -7.6336      2.00000
      9      -7.5224      2.00000
     10      -6.4617      2.00000
     11      -5.4749      2.00000
     12      -3.9627      2.00000
     13      -3.8169      2.00000
     14      -2.9846      2.00000
     15      -2.8938      2.00000
     16      -1.3346      2.00000
     17       1.0263      2.00000
     18       2.0414      2.00000
     19       2.5478      2.00000
     20       2.7730      2.00000
     21       9.8088      0.00000
     22      11.1863      0.00000
     23      12.0269      0.00000
     24      12.3589      0.00000
     25      12.6588      0.00000
     26      13.2794      0.00000
     27      13.6445      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9718      2.00000
      2     -17.3157      2.00000
      3     -16.5772      2.00000
      4     -14.7459      2.00000
      5     -11.5416      2.00000
      6      -9.6714      2.00000
      7      -9.0339      2.00000
      8      -6.9356      2.00000
      9      -6.4145      2.00000
     10      -5.6996      2.00000
     11      -5.4577      2.00000
     12      -3.8803      2.00000
     13      -3.7152      2.00000
     14      -3.0705      2.00000
     15      -2.7994      2.00000
     16      -1.8430      2.00000
     17       0.9701      2.00000
     18       1.5649      2.00000
     19       1.6972      2.00000
     20       2.5309      2.00000
     21      10.2747      0.00000
     22      11.4038      0.00000
     23      12.0587      0.00000
     24      12.6829      0.00000
     25      12.9003      0.00000
     26      13.4548      0.00000
     27      13.9052      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6604      2.00000
      2     -18.6217      2.00000
      3     -16.1944      2.00000
      4     -16.1515      2.00000
      5     -10.8190      2.00000
      6     -10.6761      2.00000
      7      -7.6015      2.00000
      8      -7.4402      2.00000
      9      -5.4083      2.00000
     10      -5.1098      2.00000
     11      -4.5577      2.00000
     12      -4.3654      2.00000
     13      -3.1052      2.00000
     14      -3.0650      2.00000
     15      -2.9718      2.00000
     16      -2.8241      2.00000
     17       0.8190      2.00000
     18       1.2025      2.00000
     19       1.2708      2.00000
     20       1.9333      2.00000
     21      11.1566      0.00000
     22      11.2471      0.00000
     23      11.9028      0.00000
     24      12.2440      0.00000
     25      13.2035      0.00000
     26      13.6664      0.00000
     27      14.2261      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0009      2.00000
      2     -17.2792      2.00000
      3     -16.5536      2.00000
      4     -14.7449      2.00000
      5     -11.4604      2.00000
      6      -9.7369      2.00000
      7      -9.0888      2.00000
      8      -7.0769      2.00000
      9      -6.2521      2.00000
     10      -5.7654      2.00000
     11      -5.3904      2.00000
     12      -3.9685      2.00000
     13      -3.7484      2.00000
     14      -3.2511      2.00000
     15      -2.7926      2.00000
     16      -1.8904      2.00000
     17       1.3704      2.00000
     18       1.6705      2.00000
     19       2.0168      2.00000
     20       2.1228      2.00000
     21      10.0041      0.00000
     22      11.8011      0.00000
     23      11.9622      0.00000
     24      12.9373      0.00000
     25      12.9894      0.00000
     26      13.6256      0.00000
     27      13.9219      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3842      2.00000
      2     -19.3350      2.00000
      3     -14.1988      2.00000
      4     -14.1741      2.00000
      5     -11.5279      2.00000
      6     -11.5036      2.00000
      7      -8.2831      2.00000
      8      -8.0978      2.00000
      9      -6.1424      2.00000
     10      -5.9283      2.00000
     11      -4.9236      2.00000
     12      -4.8569      2.00000
     13      -3.7615      2.00000
     14      -3.1180      2.00000
     15      -1.9431      2.00000
     16      -1.7174      2.00000
     17       1.0635      2.00000
     18       1.3742      2.00000
     19       2.0611      2.00000
     20       2.4178      2.00000
     21      10.3441      0.00000
     22      11.4227      0.00000
     23      12.1283      0.00000
     24      12.2675      0.00000
     25      12.7678      0.00000
     26      13.0926      0.00000
     27      14.3279      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9463      2.00000
      2     -18.8911      2.00000
      3     -15.7044      2.00000
      4     -15.6672      2.00000
      5     -10.6586      2.00000
      6     -10.4693      2.00000
      7      -7.3896      2.00000
      8      -7.2684      2.00000
      9      -6.6879      2.00000
     10      -6.5989      2.00000
     11      -4.5673      2.00000
     12      -4.3409      2.00000
     13      -3.5507      2.00000
     14      -2.9749      2.00000
     15      -2.0215      2.00000
     16      -1.9671      2.00000
     17       0.8093      2.00000
     18       1.0367      2.00000
     19       1.4381      2.00000
     20       2.0990      2.00000
     21      10.6869      0.00000
     22      11.2342      0.00000
     23      11.6826      0.00000
     24      12.5410      0.00000
     25      13.1106      0.00000
     26      13.5488      0.00000
     27      14.1243      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6612      2.00000
      2     -17.6601      2.00000
      3     -17.6054      2.00000
      4     -17.6052      2.00000
      5      -9.2431      2.00000
      6      -9.2356      2.00000
      7      -8.9544      2.00000
      8      -8.9474      2.00000
      9      -4.3156      2.00000
     10      -4.3109      2.00000
     11      -4.1627      2.00000
     12      -4.1597      2.00000
     13      -3.2001      2.00000
     14      -3.1882      2.00000
     15      -3.1350      2.00000
     16      -3.1224      2.00000
     17       0.4914      2.00000
     18       0.4986      2.00000
     19       1.3189      2.00000
     20       1.3238      2.00000
     21      11.6858      0.00000
     22      11.6951      0.00000
     23      12.1623      0.00000
     24      12.1666      0.00000
     25      13.1993      0.00000
     26      13.2239      0.00000
     27      13.6552      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7901      2.00000
      2     -16.1340      2.00000
      3     -15.3647      2.00000
      4     -15.1605      2.00000
      5     -11.6741      2.00000
      6      -9.8811      2.00000
      7      -9.3527      2.00000
      8      -7.6916      2.00000
      9      -6.7210      2.00000
     10      -6.1534      2.00000
     11      -5.2975      2.00000
     12      -5.0683      2.00000
     13      -3.8605      2.00000
     14      -3.4601      2.00000
     15      -2.2201      2.00000
     16      -1.3966      2.00000
     17       1.0426      2.00000
     18       2.1261      2.00000
     19       2.6111      2.00000
     20       3.4164      2.00000
     21      10.4484      0.00000
     22      10.7720      0.00000
     23      11.1496      0.00000
     24      11.4064      0.00000
     25      12.4662      0.00000
     26      12.9006      0.00000
     27      15.0821      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3128      2.00000
      2     -16.9167      2.00000
      3     -15.8632      2.00000
      4     -15.1820      2.00000
      5     -11.0378      2.00000
      6     -10.5958      2.00000
      7      -9.4644      2.00000
      8      -7.3711      2.00000
      9      -6.1256      2.00000
     10      -4.8793      2.00000
     11      -4.7290      2.00000
     12      -4.2512      2.00000
     13      -3.9153      2.00000
     14      -3.8048      2.00000
     15      -2.9617      2.00000
     16      -1.7975      2.00000
     17       1.0614      2.00000
     18       1.6328      2.00000
     19       1.7825      2.00000
     20       3.0895      2.00000
     21      10.4560      0.00000
     22      11.1259      0.00000
     23      12.0871      0.00000
     24      12.4456      0.00000
     25      12.8828      0.00000
     26      12.9435      0.00000
     27      14.2186      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0184      2.00000
      2     -18.9637      2.00000
      3     -15.2122      2.00000
      4     -15.1465      2.00000
      5     -11.8053      2.00000
      6     -11.7243      2.00000
      7      -6.6966      2.00000
      8      -6.6569      2.00000
      9      -6.1859      2.00000
     10      -5.5821      2.00000
     11      -5.0022      2.00000
     12      -4.5849      2.00000
     13      -3.0726      2.00000
     14      -3.0677      2.00000
     15      -2.8957      2.00000
     16      -2.7931      2.00000
     17       0.8367      2.00000
     18       1.5751      2.00000
     19       1.5960      2.00000
     20       2.5011      2.00000
     21      10.8792      0.00000
     22      11.7940      0.00000
     23      11.7982      0.00000
     24      11.9957      0.00000
     25      13.4805      0.00000
     26      13.6077      0.00000
     27      13.8391      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3544      2.00000
      2     -16.8830      2.00000
      3     -15.7673      2.00000
      4     -15.1678      2.00000
      5     -11.1301      2.00000
      6     -10.5360      2.00000
      7      -9.4924      2.00000
      8      -7.0635      2.00000
      9      -6.5361      2.00000
     10      -4.9986      2.00000
     11      -4.8297      2.00000
     12      -4.3296      2.00000
     13      -4.1087      2.00000
     14      -3.6474      2.00000
     15      -2.8933      2.00000
     16      -2.0602      2.00000
     17       1.6343      2.00000
     18       1.6353      2.00000
     19       2.3137      2.00000
     20       2.6801      2.00000
     21      10.6482      0.00000
     22      11.9093      0.00000
     23      12.2296      0.00000
     24      12.3547      0.00000
     25      13.1984      0.00000
     26      13.2313      0.00000
     27      13.7233      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4025      2.00000
      2     -17.7516      2.00000
      3     -14.8872      2.00000
      4     -14.2164      2.00000
      5     -11.5429      2.00000
      6     -11.2234      2.00000
      7      -7.8150      2.00000
      8      -7.5283      2.00000
      9      -7.3833      2.00000
     10      -6.6478      2.00000
     11      -4.9124      2.00000
     12      -4.0149      2.00000
     13      -3.7883      2.00000
     14      -3.0967      2.00000
     15      -2.8830      2.00000
     16      -1.2844      2.00000
     17       0.7075      2.00000
     18       1.9367      2.00000
     19       2.1348      2.00000
     20       3.1303      2.00000
     21      10.2206      0.00000
     22      10.8896      0.00000
     23      11.4051      0.00000
     24      11.8221      0.00000
     25      12.3694      0.00000
     26      13.1736      0.00000
     27      14.3581      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9412      2.00000
      2     -17.3535      2.00000
      3     -16.5988      2.00000
      4     -14.7502      2.00000
      5     -11.6223      2.00000
      6      -9.6065      2.00000
      7      -8.9803      2.00000
      8      -6.6604      2.00000
      9      -6.6475      2.00000
     10      -5.6671      2.00000
     11      -5.5461      2.00000
     12      -3.7430      2.00000
     13      -3.7136      2.00000
     14      -2.8938      2.00000
     15      -2.8289      2.00000
     16      -1.7866      2.00000
     17       0.6066      2.00000
     18       1.2570      2.00000
     19       1.7598      2.00000
     20       2.8006      2.00000
     21      10.4561      0.00000
     22      11.4403      0.00000
     23      11.6224      0.00000
     24      12.1574      0.00000
     25      13.0569      0.00000
     26      13.2080      0.00000
     27      13.9607      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6595      2.00000
      2     -18.6209      2.00000
      3     -16.1955      2.00000
      4     -16.1525      2.00000
      5     -10.8231      2.00000
      6     -10.6803      2.00000
      7      -7.5938      2.00000
      8      -7.4321      2.00000
      9      -5.4159      2.00000
     10      -5.1225      2.00000
     11      -4.5508      2.00000
     12      -4.3632      2.00000
     13      -3.1042      2.00000
     14      -3.0633      2.00000
     15      -2.9663      2.00000
     16      -2.8166      2.00000
     17       0.8272      2.00000
     18       1.1988      2.00000
     19       1.2707      2.00000
     20       1.9206      2.00000
     21      11.1496      0.00000
     22      11.2498      0.00000
     23      11.9071      0.00000
     24      12.2503      0.00000
     25      13.1875      0.00000
     26      13.6701      0.00000
     27      14.2277      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9712      2.00000
      2     -17.3164      2.00000
      3     -16.5757      2.00000
      4     -14.7476      2.00000
      5     -11.5454      2.00000
      6      -9.6695      2.00000
      7      -9.0405      2.00000
      8      -6.9301      2.00000
      9      -6.4172      2.00000
     10      -5.6874      2.00000
     11      -5.4587      2.00000
     12      -3.8762      2.00000
     13      -3.7237      2.00000
     14      -3.0660      2.00000
     15      -2.7990      2.00000
     16      -1.8390      2.00000
     17       0.9630      2.00000
     18       1.5680      2.00000
     19       1.7140      2.00000
     20       2.5129      2.00000
     21      10.2799      0.00000
     22      11.3946      0.00000
     23      12.0522      0.00000
     24      12.6743      0.00000
     25      12.8856      0.00000
     26      13.4775      0.00000
     27      13.9036      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3915      2.00000
      2     -19.3274      2.00000
      3     -14.1935      2.00000
      4     -14.1803      2.00000
      5     -11.5975      2.00000
      6     -11.4336      2.00000
      7      -8.2951      2.00000
      8      -8.0654      2.00000
      9      -6.1165      2.00000
     10      -5.9905      2.00000
     11      -4.9785      2.00000
     12      -4.7648      2.00000
     13      -3.8073      2.00000
     14      -3.1238      2.00000
     15      -1.9920      2.00000
     16      -1.6509      2.00000
     17       1.2601      2.00000
     18       1.3067      2.00000
     19       1.8086      2.00000
     20       2.5842      2.00000
     21      10.2744      0.00000
     22      11.6191      0.00000
     23      11.8440      0.00000
     24      12.3707      0.00000
     25      12.5018      0.00000
     26      13.3705      0.00000
     27      14.0587      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9466      2.00000
      2     -18.8909      2.00000
      3     -15.7041      2.00000
      4     -15.6676      2.00000
      5     -10.6614      2.00000
      6     -10.4664      2.00000
      7      -7.3845      2.00000
      8      -7.2735      2.00000
      9      -6.6870      2.00000
     10      -6.6001      2.00000
     11      -4.5699      2.00000
     12      -4.3355      2.00000
     13      -3.5565      2.00000
     14      -2.9719      2.00000
     15      -2.0191      2.00000
     16      -1.9693      2.00000
     17       0.8047      2.00000
     18       1.0435      2.00000
     19       1.4451      2.00000
     20       2.0897      2.00000
     21      10.6858      0.00000
     22      11.2395      0.00000
     23      11.6758      0.00000
     24      12.5436      0.00000
     25      13.1046      0.00000
     26      13.5524      0.00000
     27      14.1319      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6550      2.00000
      2     -17.6545      2.00000
      3     -17.6117      2.00000
      4     -17.6111      2.00000
      5      -9.1270      2.00000
      6      -9.1266      2.00000
      7      -9.0708      2.00000
      8      -9.0704      2.00000
      9      -4.3110      2.00000
     10      -4.3105      2.00000
     11      -4.1593      2.00000
     12      -4.1589      2.00000
     13      -3.1707      2.00000
     14      -3.1702      2.00000
     15      -3.1493      2.00000
     16      -3.1488      2.00000
     17       0.7583      2.00000
     18       0.7587      2.00000
     19       1.0268      2.00000
     20       1.0272      2.00000
     21      11.7878      0.00000
     22      11.7883      0.00000
     23      12.1668      0.00000
     24      12.1673      0.00000
     25      13.3830      0.00000
     26      13.3835      0.00000
     27      13.5328      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9464      2.00000
      2     -18.8910      2.00000
      3     -15.7040      2.00000
      4     -15.6676      2.00000
      5     -10.6613      2.00000
      6     -10.4664      2.00000
      7      -7.3846      2.00000
      8      -7.2736      2.00000
      9      -6.6869      2.00000
     10      -6.6002      2.00000
     11      -4.5701      2.00000
     12      -4.3352      2.00000
     13      -3.5567      2.00000
     14      -2.9722      2.00000
     15      -2.0192      2.00000
     16      -1.9692      2.00000
     17       0.8047      2.00000
     18       1.0435      2.00000
     19       1.4456      2.00000
     20       2.0894      2.00000
     21      10.6861      0.00000
     22      11.2392      0.00000
     23      11.6761      0.00000
     24      12.5436      0.00000
     25      13.1048      0.00000
     26      13.5521      0.00000
     27      14.1293      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4459      2.00000
      2     -17.6962      2.00000
      3     -14.8617      2.00000
      4     -14.1527      2.00000
      5     -11.5686      2.00000
      6     -11.1490      2.00000
      7      -7.8306      2.00000
      8      -7.6338      2.00000
      9      -7.5223      2.00000
     10      -6.4617      2.00000
     11      -5.4746      2.00000
     12      -3.9627      2.00000
     13      -3.8169      2.00000
     14      -2.9848      2.00000
     15      -2.8936      2.00000
     16      -1.3346      2.00000
     17       1.0265      2.00000
     18       2.0413      2.00000
     19       2.5477      2.00000
     20       2.7728      2.00000
     21       9.8088      0.00000
     22      11.1866      0.00000
     23      12.0270      0.00000
     24      12.3586      0.00000
     25      12.6588      0.00000
     26      13.2782      0.00000
     27      13.6443      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9718      2.00000
      2     -17.3156      2.00000
      3     -16.5771      2.00000
      4     -14.7462      2.00000
      5     -11.5416      2.00000
      6      -9.6716      2.00000
      7      -9.0336      2.00000
      8      -6.9355      2.00000
      9      -6.4146      2.00000
     10      -5.6996      2.00000
     11      -5.4577      2.00000
     12      -3.8805      2.00000
     13      -3.7150      2.00000
     14      -3.0702      2.00000
     15      -2.7998      2.00000
     16      -1.8428      2.00000
     17       0.9707      2.00000
     18       1.5645      2.00000
     19       1.6973      2.00000
     20       2.5305      2.00000
     21      10.2748      0.00000
     22      11.4038      0.00000
     23      12.0586      0.00000
     24      12.6832      0.00000
     25      12.9000      0.00000
     26      13.4541      0.00000
     27      13.9043      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6603      2.00000
      2     -18.6218      2.00000
      3     -16.1942      2.00000
      4     -16.1517      2.00000
      5     -10.8193      2.00000
      6     -10.6758      2.00000
      7      -7.6012      2.00000
      8      -7.4405      2.00000
      9      -5.4086      2.00000
     10      -5.1095      2.00000
     11      -4.5578      2.00000
     12      -4.3652      2.00000
     13      -3.1049      2.00000
     14      -3.0650      2.00000
     15      -2.9718      2.00000
     16      -2.8243      2.00000
     17       0.8192      2.00000
     18       1.2026      2.00000
     19       1.2710      2.00000
     20       1.9327      2.00000
     21      11.1565      0.00000
     22      11.2471      0.00000
     23      11.9024      0.00000
     24      12.2444      0.00000
     25      13.2040      0.00000
     26      13.6666      0.00000
     27      14.2257      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0009      2.00000
      2     -17.2793      2.00000
      3     -16.5537      2.00000
      4     -14.7446      2.00000
      5     -11.4604      2.00000
      6      -9.7367      2.00000
      7      -9.0891      2.00000
      8      -7.0771      2.00000
      9      -6.2522      2.00000
     10      -5.7653      2.00000
     11      -5.3901      2.00000
     12      -3.9680      2.00000
     13      -3.7485      2.00000
     14      -3.2514      2.00000
     15      -2.7925      2.00000
     16      -1.8906      2.00000
     17       1.3701      2.00000
     18       1.6707      2.00000
     19       2.0171      2.00000
     20       2.1226      2.00000
     21      10.0039      0.00000
     22      11.8013      0.00000
     23      11.9619      0.00000
     24      12.9376      0.00000
     25      12.9900      0.00000
     26      13.6255      0.00000
     27      13.9220      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7591      2.00000
      2     -16.2108      2.00000
      3     -15.3836      2.00000
      4     -15.1796      2.00000
      5     -11.6745      2.00000
      6      -9.8232      2.00000
      7      -9.4893      2.00000
      8      -7.7539      2.00000
      9      -6.3796      2.00000
     10      -6.1155      2.00000
     11      -5.2414      2.00000
     12      -5.0385      2.00000
     13      -3.5778      2.00000
     14      -3.4228      2.00000
     15      -2.3367      2.00000
     16      -1.4538      2.00000
     17       0.7879      2.00000
     18       2.1816      2.00000
     19       2.4010      2.00000
     20       3.3759      2.00000
     21      10.2857      0.00000
     22      10.5154      0.00000
     23      10.8367      0.00000
     24      11.3525      0.00000
     25      11.9148      0.00000
     26      12.8235      0.00000
     27      15.4477      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3123      2.00000
      2     -16.9157      2.00000
      3     -15.8642      2.00000
      4     -15.1826      2.00000
      5     -11.0412      2.00000
      6     -10.5981      2.00000
      7      -9.4640      2.00000
      8      -7.3730      2.00000
      9      -6.1205      2.00000
     10      -4.8733      2.00000
     11      -4.7271      2.00000
     12      -4.2427      2.00000
     13      -3.9237      2.00000
     14      -3.8074      2.00000
     15      -2.9591      2.00000
     16      -1.7957      2.00000
     17       1.0568      2.00000
     18       1.6472      2.00000
     19       1.7852      2.00000
     20       3.0761      2.00000
     21      10.4495      0.00000
     22      11.1213      0.00000
     23      12.0810      0.00000
     24      12.4369      0.00000
     25      12.8765      0.00000
     26      12.9425      0.00000
     27      14.2001      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.9910      2.00000
      2     -18.9906      2.00000
      3     -15.1798      2.00000
      4     -15.1793      2.00000
      5     -11.7685      2.00000
      6     -11.7676      2.00000
      7      -6.6839      2.00000
      8      -6.6832      2.00000
      9      -5.9273      2.00000
     10      -5.9271      2.00000
     11      -4.7440      2.00000
     12      -4.7438      2.00000
     13      -3.0615      2.00000
     14      -3.0614      2.00000
     15      -2.8457      2.00000
     16      -2.8456      2.00000
     17       1.1386      2.00000
     18       1.1403      2.00000
     19       2.0849      2.00000
     20       2.0849      2.00000
     21      11.4430      0.00000
     22      11.4441      0.00000
     23      11.8505      0.00000
     24      11.8516      0.00000
     25      13.5644      0.00000
     26      13.5647      0.00000
     27      13.9855      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4025      2.00000
      2     -17.7516      2.00000
      3     -14.8872      2.00000
      4     -14.2164      2.00000
      5     -11.5429      2.00000
      6     -11.2235      2.00000
      7      -7.8150      2.00000
      8      -7.5284      2.00000
      9      -7.3833      2.00000
     10      -6.6478      2.00000
     11      -4.9121      2.00000
     12      -4.0149      2.00000
     13      -3.7883      2.00000
     14      -3.0966      2.00000
     15      -2.8828      2.00000
     16      -1.2844      2.00000
     17       0.7076      2.00000
     18       1.9365      2.00000
     19       2.1348      2.00000
     20       3.1301      2.00000
     21      10.2206      0.00000
     22      10.8894      0.00000
     23      11.4049      0.00000
     24      11.8228      0.00000
     25      12.3690      0.00000
     26      13.1735      0.00000
     27      14.3570      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9711      2.00000
      2     -17.3166      2.00000
      3     -16.5758      2.00000
      4     -14.7473      2.00000
      5     -11.5454      2.00000
      6      -9.6694      2.00000
      7      -9.0408      2.00000
      8      -6.9303      2.00000
      9      -6.4174      2.00000
     10      -5.6873      2.00000
     11      -5.4583      2.00000
     12      -3.8758      2.00000
     13      -3.7237      2.00000
     14      -3.0659      2.00000
     15      -2.7991      2.00000
     16      -1.8392      2.00000
     17       0.9630      2.00000
     18       1.5681      2.00000
     19       1.7138      2.00000
     20       2.5129      2.00000
     21      10.2798      0.00000
     22      11.3947      0.00000
     23      12.0521      0.00000
     24      12.6748      0.00000
     25      12.8858      0.00000
     26      13.4769      0.00000
     27      13.9037      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6595      2.00000
      2     -18.6210      2.00000
      3     -16.1953      2.00000
      4     -16.1527      2.00000
      5     -10.8233      2.00000
      6     -10.6801      2.00000
      7      -7.5938      2.00000
      8      -7.4322      2.00000
      9      -5.4161      2.00000
     10      -5.1223      2.00000
     11      -4.5508      2.00000
     12      -4.3631      2.00000
     13      -3.1041      2.00000
     14      -3.0633      2.00000
     15      -2.9662      2.00000
     16      -2.8169      2.00000
     17       0.8274      2.00000
     18       1.1992      2.00000
     19       1.2703      2.00000
     20       1.9205      2.00000
     21      11.1495      0.00000
     22      11.2499      0.00000
     23      11.9067      0.00000
     24      12.2510      0.00000
     25      13.1877      0.00000
     26      13.6702      0.00000
     27      14.2282      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9412      2.00000
      2     -17.3534      2.00000
      3     -16.5987      2.00000
      4     -14.7505      2.00000
      5     -11.6223      2.00000
      6      -9.6067      2.00000
      7      -8.9800      2.00000
      8      -6.6601      2.00000
      9      -6.6476      2.00000
     10      -5.6673      2.00000
     11      -5.5462      2.00000
     12      -3.7432      2.00000
     13      -3.7135      2.00000
     14      -2.8940      2.00000
     15      -2.8288      2.00000
     16      -1.7863      2.00000
     17       0.6070      2.00000
     18       1.2569      2.00000
     19       1.7598      2.00000
     20       2.8004      2.00000
     21      10.4565      0.00000
     22      11.4398      0.00000
     23      11.6225      0.00000
     24      12.1575      0.00000
     25      13.0563      0.00000
     26      13.2080      0.00000
     27      13.9610      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3843      2.00000
      2     -19.3348      2.00000
      3     -14.1987      2.00000
      4     -14.1742      2.00000
      5     -11.5275      2.00000
      6     -11.5041      2.00000
      7      -8.2836      2.00000
      8      -8.0976      2.00000
      9      -6.1424      2.00000
     10      -5.9280      2.00000
     11      -4.9235      2.00000
     12      -4.8570      2.00000
     13      -3.7611      2.00000
     14      -3.1182      2.00000
     15      -1.9427      2.00000
     16      -1.7176      2.00000
     17       1.0639      2.00000
     18       1.3740      2.00000
     19       2.0606      2.00000
     20       2.4179      2.00000
     21      10.3440      0.00000
     22      11.4223      0.00000
     23      12.1280      0.00000
     24      12.2683      0.00000
     25      12.7676      0.00000
     26      13.0918      0.00000
     27      14.3274      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9463      2.00000
      2     -18.8911      2.00000
      3     -15.7041      2.00000
      4     -15.6675      2.00000
      5     -10.6586      2.00000
      6     -10.4695      2.00000
      7      -7.3897      2.00000
      8      -7.2682      2.00000
      9      -6.6877      2.00000
     10      -6.5990      2.00000
     11      -4.5676      2.00000
     12      -4.3406      2.00000
     13      -3.5503      2.00000
     14      -2.9752      2.00000
     15      -2.0216      2.00000
     16      -1.9670      2.00000
     17       0.8098      2.00000
     18       1.0364      2.00000
     19       1.4382      2.00000
     20       2.0986      2.00000
     21      10.6870      0.00000
     22      11.2343      0.00000
     23      11.6824      0.00000
     24      12.5413      0.00000
     25      13.1111      0.00000
     26      13.5479      0.00000
     27      14.1245      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6609      2.00000
      2     -17.6601      2.00000
      3     -17.6058      2.00000
      4     -17.6051      2.00000
      5      -9.2428      2.00000
      6      -9.2362      2.00000
      7      -8.9540      2.00000
      8      -8.9476      2.00000
      9      -4.3156      2.00000
     10      -4.3104      2.00000
     11      -4.1631      2.00000
     12      -4.1599      2.00000
     13      -3.2004      2.00000
     14      -3.1878      2.00000
     15      -3.1352      2.00000
     16      -3.1220      2.00000
     17       0.4920      2.00000
     18       0.4991      2.00000
     19       1.3185      2.00000
     20       1.3232      2.00000
     21      11.6858      0.00000
     22      11.6954      0.00000
     23      12.1625      0.00000
     24      12.1663      0.00000
     25      13.1997      0.00000
     26      13.2236      0.00000
     27      13.6633      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.602  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.943  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.750   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.744   0.001
 -0.002  -0.003   0.001  -0.000  -3.948  -0.002   0.001   7.751
  0.008   0.010   7.750   0.003  -0.002 -17.320  -0.007   0.003
 -0.017  -0.022   0.003   7.744   0.001  -0.007 -17.306  -0.004
  0.006   0.008  -0.002   0.001   7.751   0.003  -0.004 -17.323
 total augmentation occupancy for first ion, spin component:           1
  7.305  -3.228  -0.094   0.083  -0.007  -0.025   0.032  -0.007
 -3.228   1.522   0.097  -0.135   0.036   0.017  -0.024   0.006
 -0.094   0.097   1.526  -0.077   0.011   0.139   0.004  -0.003
  0.083  -0.135  -0.077   1.626  -0.056   0.004   0.130   0.002
 -0.007   0.036   0.011  -0.056   1.491  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0034
    FORHF :  cpu time  150.5153: real time  150.8971
    FORNL :  cpu time    0.0438: real time    0.0439
    STRESS:  cpu time    0.1163: real time    0.1167
    FORCOR:  cpu time    0.0982: real time    0.0984
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96766

 E6    (eV) :    -1.0404
 E8    (eV) :    -0.9273
 % E8        : 47.13
    FORVDW:  cpu time    0.1445: real time    0.1454

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.18060    91.18060    91.18060
  Ewald     172.37589    -3.43806 -1263.91558    -0.01173     0.03788    -1.23050
  Hartree   581.19719   480.60149  -345.69153    -0.00197     0.02182    -0.78500
  E(xc)    -131.26131  -131.46201  -132.22885    -0.00011     0.00007    -0.00008
  Local   -1278.42716 -1011.48858  1034.55913     0.01144    -0.05774     1.96687
  n-local   -71.40777   -74.52747   -82.97082    -0.00031     0.00018    -0.01068
  augment     2.50204     2.90556     4.28011     0.00008    -0.00011     0.00135
  Kinetic   672.82409   685.38648   734.08061     0.00461    -0.00237     0.05321
  Fock      -37.04768   -37.22155   -37.45915     0.00004    -0.00001     0.00007
  vdW        -1.97607    -2.00820    -1.89384     0.00000    -0.00001    -0.00030
  -------------------------------------------------------------------------------------
  Total      -0.04017    -0.07174    -0.05932     0.00205    -0.00027    -0.00506
  in kB      -0.82385    -1.47131    -1.21650     0.04206    -0.00564    -0.10371
  external pressure =       -1.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.13
      direct lattice vectors                 reciprocal lattice vectors
     3.985461502  0.000030750 -0.003335150     0.251002118  0.000006586  0.107724534
    -0.000142362  4.288987111  0.000069494     0.000089732  0.233153513  0.109378638
    -1.962170417 -2.144122298  4.572060179     0.000183095 -0.000003539  0.218796699

  length of vectors
     3.985462897  4.288987113  5.417666237     0.273142158  0.257534959  0.218796776


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.657E+01 -.350E+02 0.115E+03   0.836E+01 0.375E+02 -.120E+03   -.172E+01 -.242E+01 0.490E+01
   -.682E+01 0.350E+02 -.115E+03   0.862E+01 -.376E+02 0.120E+03   -.172E+01 0.243E+01 -.489E+01
   -.679E+01 -.350E+02 -.115E+03   0.858E+01 0.376E+02 0.120E+03   -.172E+01 -.243E+01 -.490E+01
   -.658E+01 0.350E+02 0.115E+03   0.837E+01 -.375E+02 -.120E+03   -.172E+01 0.242E+01 0.490E+01
   -.973E+01 -.238E+02 0.604E+02   0.113E+02 0.262E+02 -.661E+02   -.154E+01 -.229E+01 0.540E+01
   -.990E+01 0.238E+02 -.605E+02   0.115E+02 -.262E+02 0.661E+02   -.156E+01 0.229E+01 -.540E+01
   -.991E+01 -.238E+02 -.605E+02   0.115E+02 0.262E+02 0.661E+02   -.156E+01 -.229E+01 -.540E+01
   -.974E+01 0.238E+02 0.604E+02   0.113E+02 -.262E+02 -.661E+02   -.154E+01 0.229E+01 0.540E+01
   0.124E+02 -.395E+02 0.126E+03   -.200E+02 0.505E+02 -.143E+03   0.710E+01 -.102E+02 0.162E+02
   0.122E+02 0.395E+02 -.126E+03   -.198E+02 -.505E+02 0.143E+03   0.707E+01 0.102E+02 -.162E+02
   0.122E+02 -.395E+02 -.126E+03   -.198E+02 0.505E+02 0.143E+03   0.708E+01 -.102E+02 -.162E+02
   0.124E+02 0.395E+02 0.126E+03   -.200E+02 -.505E+02 -.143E+03   0.710E+01 0.102E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.170E+02 0.126E-03 -.434E-02   -.711E-14 0.711E-14 0.568E-13   0.153E+02 -.133E-03 0.407E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.33955      1.71490      4.09395         0.000584      0.008283      0.003919
      0.31010      0.32768      0.72132        -0.001543     -0.006367     -0.010076
      2.30285      1.71447      0.71973        -0.002103      0.007608     -0.009924
     -1.65311      0.32809      4.09580        -0.000450     -0.009352      0.002484
      0.62435      2.12559      3.12612        -0.001447     -0.000558      0.004890
      0.59696     -0.08312      1.68852         0.002428      0.000254     -0.002271
      2.59000      2.12496      1.68698         0.001199      0.000404     -0.002729
      2.61730     -0.08289      3.12481        -0.002048      0.001451      0.004558
     -1.12284      1.66949      4.18343        -0.000699      0.001676      0.007471
      2.83301      0.37316      0.63065         0.001896     -0.002032     -0.001376
      0.84023      1.66913      0.63270         0.002901      0.000133     -0.003110
      0.86995      0.37352      4.18185        -0.000718     -0.001499      0.006166
 -----------------------------------------------------------------------------------
    total drift:                               -0.000225     -0.000202     -0.000157


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09365374 eV

  energy  without entropy=      -97.09365374  energy(sigma->0) =      -97.09365374
  enthalpy is  TOTEN    =       -97.09360498 eV   P V=        0.00004876

 d Force =-0.5124256E-05[-0.106E-04, 0.308E-06]  d Energy =-0.4207723E-05-0.917E-06
 d Force = 0.2887931E+00[ 0.289E+00, 0.289E+00]  d Ewald  = 0.3534986E+00-0.647E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1028


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.8908: real time    0.8947
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0150: real time    0.0150
    CHARGE:  cpu time    0.0694: real time    0.0696
 writing wavefunctions
     LOOP+:  cpu time 1038.3872: real time 1041.6212


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.0969
    SETDIJ:  cpu time    0.0055: real time    0.0055
    TRIAL :  cpu time   98.4929: real time   98.7525
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.6684: real time   98.9287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2687332E-04  (-0.1082351E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17624972
  Ewald energy   TEWEN  =     -1094.74902333
  -Hartree energ DENC   =      -716.13647806
  -exchange      EXHF   =        92.47485270
  -V(xc)+E(xc)   XCENC  =       120.79413255
  PAW double counting   =      3691.54039617    -3701.24093560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.03302117
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12596740 eV

  energy without entropy =      -95.12596740  energy(sigma->0) =      -95.12596740
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0050
    TRIAL :  cpu time   98.7866: real time   99.0437
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0699
    --------------------------------------------
      LOOP:  cpu time   98.9579: real time   99.2154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8086341E-04  (-0.5330896E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435089 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17624972
  Ewald energy   TEWEN  =     -1094.74902333
  -Hartree energ DENC   =      -716.25317375
  -exchange      EXHF   =        92.47700569
  -V(xc)+E(xc)   XCENC  =       120.79700611
  PAW double counting   =      3691.77607164    -3701.47704831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.92099565
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12604826 eV

  energy without entropy =      -95.12604826  energy(sigma->0) =      -95.12604826
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.5683: real time   98.8200
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.7395: real time   98.9916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3570929E-04  (-0.1838317E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434297 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17624972
  Ewald energy   TEWEN  =     -1094.74902333
  -Hartree energ DENC   =      -716.31862644
  -exchange      EXHF   =        92.47792102
  -V(xc)+E(xc)   XCENC  =       120.79823487
  PAW double counting   =      3692.11430297    -3701.81532477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.85767763
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12608397 eV

  energy without entropy =      -95.12608397  energy(sigma->0) =      -95.12608397
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0115: real time    0.0115
    TRIAL :  cpu time   98.4115: real time   98.6628
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0690: real time    0.0691
    --------------------------------------------
      LOOP:  cpu time   98.5885: real time   98.8403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1154271E-04  (-0.4814365E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4433740 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17624972
  Ewald energy   TEWEN  =     -1094.74902333
  -Hartree energ DENC   =      -716.31354454
  -exchange      EXHF   =        92.47746952
  -V(xc)+E(xc)   XCENC  =       120.79760189
  PAW double counting   =      3692.38323613    -3702.08394556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.86199895
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12609551 eV

  energy without entropy =      -95.12609551  energy(sigma->0) =      -95.12609551
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.6473: real time   98.8988
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0691: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   98.8180: real time   99.0699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2262938E-05  (-0.8664476E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4433713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17624972
  Ewald energy   TEWEN  =     -1094.74902333
  -Hartree energ DENC   =      -716.29454998
  -exchange      EXHF   =        92.47705345
  -V(xc)+E(xc)   XCENC  =       120.79696185
  PAW double counting   =      3692.46150353    -3702.16198339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.88016923
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12609777 eV

  energy without entropy =      -95.12609777  energy(sigma->0) =      -95.12609777
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.6972: real time   98.9506
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   98.4460: real time   98.6973
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time  197.3141: real time  197.8193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3757889E-06  (-0.5529329E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4433825 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17624972
  Ewald energy   TEWEN  =     -1094.74902333
  -Hartree energ DENC   =      -716.29253512
  -exchange      EXHF   =        92.47741095
  -V(xc)+E(xc)   XCENC  =       120.79703884
  PAW double counting   =      3692.43112502    -3702.13159332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.88239468
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12609815 eV

  energy without entropy =      -95.12609815  energy(sigma->0) =      -95.12609815
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9320


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8847       2 -48.8853       3 -48.8850       4 -48.8848       5 -30.2307
       6 -30.2313       7 -30.2312       8 -30.2310       9 -60.7305      10 -60.7302
      11 -60.7304      12 -60.7300
 
 
 
 E-fermi :   3.4627     XC(G=0):  -8.4623     alpha+bet :-10.9931


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8216      2.00000
      2     -16.0583      2.00000
      3     -15.3465      2.00000
      4     -15.1426      2.00000
      5     -11.6757      2.00000
      6      -9.9400      2.00000
      7      -9.1938      2.00000
      8      -7.5223      2.00000
      9      -7.1665      2.00000
     10      -6.1911      2.00000
     11      -5.5225      2.00000
     12      -4.8277      2.00000
     13      -4.2540      2.00000
     14      -3.4928      2.00000
     15      -2.1507      2.00000
     16      -1.3446      2.00000
     17       1.3458      2.00000
     18       2.1738      2.00000
     19       3.0213      2.00000
     20       3.1312      2.00000
     21      10.4266      0.00000
     22      11.0811      0.00000
     23      11.2740      0.00000
     24      12.3974      0.00000
     25      12.9409      0.00000
     26      12.9472      0.00000
     27      14.3052      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3562      2.00000
      2     -16.8855      2.00000
      3     -15.7671      2.00000
      4     -15.1682      2.00000
      5     -11.1280      2.00000
      6     -10.5351      2.00000
      7      -9.4941      2.00000
      8      -7.0580      2.00000
      9      -6.5471      2.00000
     10      -5.0105      2.00000
     11      -4.8247      2.00000
     12      -4.3373      2.00000
     13      -4.1053      2.00000
     14      -3.6477      2.00000
     15      -2.8964      2.00000
     16      -2.0628      2.00000
     17       1.6319      2.00000
     18       1.6385      2.00000
     19       2.2980      2.00000
     20       2.6940      2.00000
     21      10.6468      0.00000
     22      11.9250      0.00000
     23      12.2504      0.00000
     24      12.3525      0.00000
     25      13.1994      0.00000
     26      13.2417      0.00000
     27      13.7431      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -18.9935      2.00000
      2     -18.9932      2.00000
      3     -15.1788      2.00000
      4     -15.1782      2.00000
      5     -11.7661      2.00000
      6     -11.7650      2.00000
      7      -6.6969      2.00000
      8      -6.6963      2.00000
      9      -5.9140      2.00000
     10      -5.9136      2.00000
     11      -4.7523      2.00000
     12      -4.7521      2.00000
     13      -3.0727      2.00000
     14      -3.0723      2.00000
     15      -2.8453      2.00000
     16      -2.8451      2.00000
     17       1.1242      2.00000
     18       1.1261      2.00000
     19       2.1012      2.00000
     20       2.1017      2.00000
     21      11.4616      0.00000
     22      11.4622      0.00000
     23      11.8528      0.00000
     24      11.8535      0.00000
     25      13.5729      0.00000
     26      13.5729      0.00000
     27      13.9959      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4472      2.00000
      2     -17.6973      2.00000
      3     -14.8632      2.00000
      4     -14.1534      2.00000
      5     -11.5699      2.00000
      6     -11.1506      2.00000
      7      -7.8313      2.00000
      8      -7.6349      2.00000
      9      -7.5239      2.00000
     10      -6.4627      2.00000
     11      -5.4752      2.00000
     12      -3.9638      2.00000
     13      -3.8179      2.00000
     14      -2.9856      2.00000
     15      -2.8950      2.00000
     16      -1.3352      2.00000
     17       1.0259      2.00000
     18       2.0411      2.00000
     19       2.5472      2.00000
     20       2.7727      2.00000
     21       9.8081      0.00000
     22      11.1863      0.00000
     23      12.0270      0.00000
     24      12.3591      0.00000
     25      12.6586      0.00000
     26      13.2792      0.00000
     27      13.6438      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9731      2.00000
      2     -17.3168      2.00000
      3     -16.5786      2.00000
      4     -14.7468      2.00000
      5     -11.5428      2.00000
      6      -9.6724      2.00000
      7      -9.0351      2.00000
      8      -6.9367      2.00000
      9      -6.4160      2.00000
     10      -5.7004      2.00000
     11      -5.4589      2.00000
     12      -3.8810      2.00000
     13      -3.7164      2.00000
     14      -3.0715      2.00000
     15      -2.8006      2.00000
     16      -1.8440      2.00000
     17       0.9700      2.00000
     18       1.5646      2.00000
     19       1.6967      2.00000
     20       2.5306      2.00000
     21      10.2738      0.00000
     22      11.4038      0.00000
     23      12.0585      0.00000
     24      12.6828      0.00000
     25      12.9000      0.00000
     26      13.4544      0.00000
     27      13.9049      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6617      2.00000
      2     -18.6231      2.00000
      3     -16.1955      2.00000
      4     -16.1526      2.00000
      5     -10.8200      2.00000
      6     -10.6772      2.00000
      7      -7.6021      2.00000
      8      -7.4410      2.00000
      9      -5.4097      2.00000
     10      -5.1113      2.00000
     11      -4.5587      2.00000
     12      -4.3665      2.00000
     13      -3.1064      2.00000
     14      -3.0664      2.00000
     15      -2.9730      2.00000
     16      -2.8252      2.00000
     17       0.8188      2.00000
     18       1.2023      2.00000
     19       1.2706      2.00000
     20       1.9331      2.00000
     21      11.1559      0.00000
     22      11.2464      0.00000
     23      11.9024      0.00000
     24      12.2435      0.00000
     25      13.2031      0.00000
     26      13.6662      0.00000
     27      14.2259      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0022      2.00000
      2     -17.2803      2.00000
      3     -16.5550      2.00000
      4     -14.7458      2.00000
      5     -11.4618      2.00000
      6      -9.7379      2.00000
      7      -9.0899      2.00000
      8      -7.0778      2.00000
      9      -6.2538      2.00000
     10      -5.7659      2.00000
     11      -5.3918      2.00000
     12      -3.9691      2.00000
     13      -3.7498      2.00000
     14      -3.2520      2.00000
     15      -2.7937      2.00000
     16      -1.8914      2.00000
     17       1.3701      2.00000
     18       1.6699      2.00000
     19       2.0168      2.00000
     20       2.1223      2.00000
     21      10.0032      0.00000
     22      11.8008      0.00000
     23      11.9621      0.00000
     24      12.9376      0.00000
     25      12.9888      0.00000
     26      13.6249      0.00000
     27      13.9214      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3854      2.00000
      2     -19.3363      2.00000
      3     -14.1999      2.00000
      4     -14.1753      2.00000
      5     -11.5291      2.00000
      6     -11.5048      2.00000
      7      -8.2842      2.00000
      8      -8.0991      2.00000
      9      -6.1434      2.00000
     10      -5.9293      2.00000
     11      -4.9246      2.00000
     12      -4.8581      2.00000
     13      -3.7623      2.00000
     14      -3.1190      2.00000
     15      -1.9439      2.00000
     16      -1.7181      2.00000
     17       1.0629      2.00000
     18       1.3734      2.00000
     19       2.0609      2.00000
     20       2.4174      2.00000
     21      10.3432      0.00000
     22      11.4226      0.00000
     23      12.1283      0.00000
     24      12.2673      0.00000
     25      12.7684      0.00000
     26      13.0923      0.00000
     27      14.3273      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9475      2.00000
      2     -18.8924      2.00000
      3     -15.7057      2.00000
      4     -15.6685      2.00000
      5     -10.6593      2.00000
      6     -10.4702      2.00000
      7      -7.3905      2.00000
      8      -7.2693      2.00000
      9      -6.6892      2.00000
     10      -6.6004      2.00000
     11      -4.5686      2.00000
     12      -4.3422      2.00000
     13      -3.5514      2.00000
     14      -2.9760      2.00000
     15      -2.0227      2.00000
     16      -1.9682      2.00000
     17       0.8089      2.00000
     18       1.0362      2.00000
     19       1.4380      2.00000
     20       2.0986      2.00000
     21      10.6861      0.00000
     22      11.2337      0.00000
     23      11.6821      0.00000
     24      12.5406      0.00000
     25      13.1111      0.00000
     26      13.5486      0.00000
     27      14.1238      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6624      2.00000
      2     -17.6614      2.00000
      3     -17.6067      2.00000
      4     -17.6065      2.00000
      5      -9.2438      2.00000
      6      -9.2362      2.00000
      7      -8.9552      2.00000
      8      -8.9482      2.00000
      9      -4.3169      2.00000
     10      -4.3122      2.00000
     11      -4.1642      2.00000
     12      -4.1612      2.00000
     13      -3.2014      2.00000
     14      -3.1893      2.00000
     15      -3.1364      2.00000
     16      -3.1238      2.00000
     17       0.4912      2.00000
     18       0.4984      2.00000
     19       1.3186      2.00000
     20       1.3237      2.00000
     21      11.6852      0.00000
     22      11.6946      0.00000
     23      12.1618      0.00000
     24      12.1662      0.00000
     25      13.1991      0.00000
     26      13.2238      0.00000
     27      13.6547      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7914      2.00000
      2     -16.1348      2.00000
      3     -15.3657      2.00000
      4     -15.1620      2.00000
      5     -11.6755      2.00000
      6      -9.8825      2.00000
      7      -9.3545      2.00000
      8      -7.6929      2.00000
      9      -6.7217      2.00000
     10      -6.1547      2.00000
     11      -5.2978      2.00000
     12      -5.0692      2.00000
     13      -3.8614      2.00000
     14      -3.4613      2.00000
     15      -2.2212      2.00000
     16      -1.3969      2.00000
     17       1.0423      2.00000
     18       2.1261      2.00000
     19       2.6106      2.00000
     20       3.4158      2.00000
     21      10.4472      0.00000
     22      10.7723      0.00000
     23      11.1508      0.00000
     24      11.4063      0.00000
     25      12.4666      0.00000
     26      12.8990      0.00000
     27      15.0814      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3141      2.00000
      2     -16.9182      2.00000
      3     -15.8639      2.00000
      4     -15.1830      2.00000
      5     -11.0391      2.00000
      6     -10.5974      2.00000
      7      -9.4657      2.00000
      8      -7.3723      2.00000
      9      -6.1265      2.00000
     10      -4.8799      2.00000
     11      -4.7304      2.00000
     12      -4.2518      2.00000
     13      -3.9164      2.00000
     14      -3.8059      2.00000
     15      -2.9627      2.00000
     16      -1.7983      2.00000
     17       1.0614      2.00000
     18       1.6327      2.00000
     19       1.7822      2.00000
     20       3.0888      2.00000
     21      10.4556      0.00000
     22      11.1265      0.00000
     23      12.0870      0.00000
     24      12.4452      0.00000
     25      12.8821      0.00000
     26      12.9435      0.00000
     27      14.2181      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0198      2.00000
      2     -18.9651      2.00000
      3     -15.2129      2.00000
      4     -15.1474      2.00000
      5     -11.8067      2.00000
      6     -11.7258      2.00000
      7      -6.6975      2.00000
      8      -6.6577      2.00000
      9      -6.1872      2.00000
     10      -5.5837      2.00000
     11      -5.0027      2.00000
     12      -4.5857      2.00000
     13      -3.0739      2.00000
     14      -3.0688      2.00000
     15      -2.8971      2.00000
     16      -2.7944      2.00000
     17       0.8367      2.00000
     18       1.5749      2.00000
     19       1.5961      2.00000
     20       2.5007      2.00000
     21      10.8792      0.00000
     22      11.7933      0.00000
     23      11.7966      0.00000
     24      11.9953      0.00000
     25      13.4801      0.00000
     26      13.6078      0.00000
     27      13.8388      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3557      2.00000
      2     -16.8844      2.00000
      3     -15.7681      2.00000
      4     -15.1687      2.00000
      5     -11.1314      2.00000
      6     -10.5376      2.00000
      7      -9.4937      2.00000
      8      -7.0645      2.00000
      9      -6.5371      2.00000
     10      -4.9990      2.00000
     11      -4.8312      2.00000
     12      -4.3304      2.00000
     13      -4.1099      2.00000
     14      -3.6485      2.00000
     15      -2.8944      2.00000
     16      -2.0609      2.00000
     17       1.6340      2.00000
     18       1.6351      2.00000
     19       2.3134      2.00000
     20       2.6799      2.00000
     21      10.6465      0.00000
     22      11.9089      0.00000
     23      12.2306      0.00000
     24      12.3546      0.00000
     25      13.1976      0.00000
     26      13.2318      0.00000
     27      13.7236      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4038      2.00000
      2     -17.7527      2.00000
      3     -14.8886      2.00000
      4     -14.2170      2.00000
      5     -11.5442      2.00000
      6     -11.2250      2.00000
      7      -7.8163      2.00000
      8      -7.5298      2.00000
      9      -7.3844      2.00000
     10      -6.6488      2.00000
     11      -4.9130      2.00000
     12      -4.0159      2.00000
     13      -3.7893      2.00000
     14      -3.0976      2.00000
     15      -2.8838      2.00000
     16      -1.2849      2.00000
     17       0.7071      2.00000
     18       1.9365      2.00000
     19       2.1342      2.00000
     20       3.1296      2.00000
     21      10.2198      0.00000
     22      10.8898      0.00000
     23      11.4056      0.00000
     24      11.8219      0.00000
     25      12.3698      0.00000
     26      13.1725      0.00000
     27      14.3580      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9425      2.00000
      2     -17.3546      2.00000
      3     -16.6002      2.00000
      4     -14.7512      2.00000
      5     -11.6235      2.00000
      6      -9.6076      2.00000
      7      -8.9816      2.00000
      8      -6.6615      2.00000
      9      -6.6489      2.00000
     10      -5.6677      2.00000
     11      -5.5474      2.00000
     12      -3.7438      2.00000
     13      -3.7147      2.00000
     14      -2.8950      2.00000
     15      -2.8299      2.00000
     16      -1.7874      2.00000
     17       0.6065      2.00000
     18       1.2568      2.00000
     19       1.7594      2.00000
     20       2.8000      2.00000
     21      10.4557      0.00000
     22      11.4401      0.00000
     23      11.6220      0.00000
     24      12.1575      0.00000
     25      13.0563      0.00000
     26      13.2073      0.00000
     27      13.9607      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6609      2.00000
      2     -18.6222      2.00000
      3     -16.1965      2.00000
      4     -16.1537      2.00000
      5     -10.8241      2.00000
      6     -10.6815      2.00000
      7      -7.5944      2.00000
      8      -7.4328      2.00000
      9      -5.4173      2.00000
     10      -5.1240      2.00000
     11      -4.5518      2.00000
     12      -4.3644      2.00000
     13      -3.1054      2.00000
     14      -3.0647      2.00000
     15      -2.9676      2.00000
     16      -2.8178      2.00000
     17       0.8270      2.00000
     18       1.1986      2.00000
     19       1.2706      2.00000
     20       1.9204      2.00000
     21      11.1489      0.00000
     22      11.2491      0.00000
     23      11.9067      0.00000
     24      12.2500      0.00000
     25      13.1871      0.00000
     26      13.6699      0.00000
     27      14.2275      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9725      2.00000
      2     -17.3176      2.00000
      3     -16.5771      2.00000
      4     -14.7485      2.00000
      5     -11.5467      2.00000
      6      -9.6705      2.00000
      7      -9.0416      2.00000
      8      -6.9311      2.00000
      9      -6.4187      2.00000
     10      -5.6882      2.00000
     11      -5.4600      2.00000
     12      -3.8770      2.00000
     13      -3.7249      2.00000
     14      -3.0671      2.00000
     15      -2.8001      2.00000
     16      -1.8399      2.00000
     17       0.9628      2.00000
     18       1.5676      2.00000
     19       1.7137      2.00000
     20       2.5125      2.00000
     21      10.2790      0.00000
     22      11.3946      0.00000
     23      12.0519      0.00000
     24      12.6740      0.00000
     25      12.8852      0.00000
     26      13.4772      0.00000
     27      13.9033      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3927      2.00000
      2     -19.3287      2.00000
      3     -14.1947      2.00000
      4     -14.1814      2.00000
      5     -11.5987      2.00000
      6     -11.4349      2.00000
      7      -8.2963      2.00000
      8      -8.0667      2.00000
      9      -6.1176      2.00000
     10      -5.9915      2.00000
     11      -4.9796      2.00000
     12      -4.7660      2.00000
     13      -3.8080      2.00000
     14      -3.1248      2.00000
     15      -1.9926      2.00000
     16      -1.6517      2.00000
     17       1.2596      2.00000
     18       1.3057      2.00000
     19       1.8085      2.00000
     20       2.5837      2.00000
     21      10.2737      0.00000
     22      11.6187      0.00000
     23      11.8441      0.00000
     24      12.3705      0.00000
     25      12.5023      0.00000
     26      13.3703      0.00000
     27      14.0583      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9478      2.00000
      2     -18.8921      2.00000
      3     -15.7053      2.00000
      4     -15.6689      2.00000
      5     -10.6622      2.00000
      6     -10.4673      2.00000
      7      -7.3854      2.00000
      8      -7.2745      2.00000
      9      -6.6883      2.00000
     10      -6.6016      2.00000
     11      -4.5712      2.00000
     12      -4.3368      2.00000
     13      -3.5573      2.00000
     14      -2.9730      2.00000
     15      -2.0203      2.00000
     16      -1.9704      2.00000
     17       0.8044      2.00000
     18       1.0430      2.00000
     19       1.4450      2.00000
     20       2.0893      2.00000
     21      10.6850      0.00000
     22      11.2390      0.00000
     23      11.6753      0.00000
     24      12.5432      0.00000
     25      13.1049      0.00000
     26      13.5522      0.00000
     27      14.1314      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6562      2.00000
      2     -17.6558      2.00000
      3     -17.6129      2.00000
      4     -17.6125      2.00000
      5      -9.1277      2.00000
      6      -9.1273      2.00000
      7      -9.0715      2.00000
      8      -9.0711      2.00000
      9      -4.3123      2.00000
     10      -4.3118      2.00000
     11      -4.1608      2.00000
     12      -4.1605      2.00000
     13      -3.1720      2.00000
     14      -3.1714      2.00000
     15      -3.1507      2.00000
     16      -3.1502      2.00000
     17       0.7581      2.00000
     18       0.7585      2.00000
     19       1.0266      2.00000
     20       1.0270      2.00000
     21      11.7871      0.00000
     22      11.7876      0.00000
     23      12.1664      0.00000
     24      12.1669      0.00000
     25      13.3828      0.00000
     26      13.3834      0.00000
     27      13.5326      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9476      2.00000
      2     -18.8923      2.00000
      3     -15.7053      2.00000
      4     -15.6689      2.00000
      5     -10.6620      2.00000
      6     -10.4673      2.00000
      7      -7.3855      2.00000
      8      -7.2745      2.00000
      9      -6.6882      2.00000
     10      -6.6017      2.00000
     11      -4.5714      2.00000
     12      -4.3365      2.00000
     13      -3.5574      2.00000
     14      -2.9733      2.00000
     15      -2.0204      2.00000
     16      -1.9703      2.00000
     17       0.8043      2.00000
     18       1.0430      2.00000
     19       1.4455      2.00000
     20       2.0890      2.00000
     21      10.6853      0.00000
     22      11.2387      0.00000
     23      11.6756      0.00000
     24      12.5433      0.00000
     25      13.1053      0.00000
     26      13.5519      0.00000
     27      14.1289      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4472      2.00000
      2     -17.6973      2.00000
      3     -14.8632      2.00000
      4     -14.1534      2.00000
      5     -11.5699      2.00000
      6     -11.1506      2.00000
      7      -7.8315      2.00000
      8      -7.6351      2.00000
      9      -7.5238      2.00000
     10      -6.4627      2.00000
     11      -5.4749      2.00000
     12      -3.9637      2.00000
     13      -3.8179      2.00000
     14      -2.9857      2.00000
     15      -2.8947      2.00000
     16      -1.3352      2.00000
     17       1.0261      2.00000
     18       2.0410      2.00000
     19       2.5471      2.00000
     20       2.7726      2.00000
     21       9.8081      0.00000
     22      11.1866      0.00000
     23      12.0272      0.00000
     24      12.3587      0.00000
     25      12.6586      0.00000
     26      13.2778      0.00000
     27      13.6437      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9731      2.00000
      2     -17.3167      2.00000
      3     -16.5785      2.00000
      4     -14.7471      2.00000
      5     -11.5429      2.00000
      6      -9.6727      2.00000
      7      -9.0347      2.00000
      8      -6.9365      2.00000
      9      -6.4161      2.00000
     10      -5.7004      2.00000
     11      -5.4590      2.00000
     12      -3.8812      2.00000
     13      -3.7163      2.00000
     14      -3.0712      2.00000
     15      -2.8009      2.00000
     16      -1.8437      2.00000
     17       0.9707      2.00000
     18       1.5642      2.00000
     19       1.6969      2.00000
     20       2.5301      2.00000
     21      10.2739      0.00000
     22      11.4038      0.00000
     23      12.0584      0.00000
     24      12.6830      0.00000
     25      12.8996      0.00000
     26      13.4537      0.00000
     27      13.9038      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6616      2.00000
      2     -18.6232      2.00000
      3     -16.1953      2.00000
      4     -16.1528      2.00000
      5     -10.8203      2.00000
      6     -10.6768      2.00000
      7      -7.6018      2.00000
      8      -7.4413      2.00000
      9      -5.4100      2.00000
     10      -5.1110      2.00000
     11      -4.5588      2.00000
     12      -4.3664      2.00000
     13      -3.1061      2.00000
     14      -3.0663      2.00000
     15      -2.9731      2.00000
     16      -2.8256      2.00000
     17       0.8191      2.00000
     18       1.2024      2.00000
     19       1.2709      2.00000
     20       1.9325      2.00000
     21      11.1558      0.00000
     22      11.2464      0.00000
     23      11.9020      0.00000
     24      12.2440      0.00000
     25      13.2037      0.00000
     26      13.6663      0.00000
     27      14.2254      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0022      2.00000
      2     -17.2804      2.00000
      3     -16.5551      2.00000
      4     -14.7455      2.00000
      5     -11.4617      2.00000
      6      -9.7377      2.00000
      7      -9.0902      2.00000
      8      -7.0780      2.00000
      9      -6.2540      2.00000
     10      -5.7659      2.00000
     11      -5.3914      2.00000
     12      -3.9685      2.00000
     13      -3.7499      2.00000
     14      -3.2524      2.00000
     15      -2.7937      2.00000
     16      -1.8916      2.00000
     17       1.3698      2.00000
     18       1.6701      2.00000
     19       2.0171      2.00000
     20       2.1221      2.00000
     21      10.0030      0.00000
     22      11.8009      0.00000
     23      11.9618      0.00000
     24      12.9379      0.00000
     25      12.9895      0.00000
     26      13.6249      0.00000
     27      13.9217      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7605      2.00000
      2     -16.2115      2.00000
      3     -15.3846      2.00000
      4     -15.1811      2.00000
      5     -11.6758      2.00000
      6      -9.8246      2.00000
      7      -9.4911      2.00000
      8      -7.7553      2.00000
      9      -6.3805      2.00000
     10      -6.1169      2.00000
     11      -5.2422      2.00000
     12      -5.0390      2.00000
     13      -3.5787      2.00000
     14      -3.4239      2.00000
     15      -2.3377      2.00000
     16      -1.4539      2.00000
     17       0.7876      2.00000
     18       2.1814      2.00000
     19       2.4009      2.00000
     20       3.3749      2.00000
     21      10.2868      0.00000
     22      10.5150      0.00000
     23      10.8372      0.00000
     24      11.3521      0.00000
     25      11.9151      0.00000
     26      12.8218      0.00000
     27      15.4457      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3137      2.00000
      2     -16.9172      2.00000
      3     -15.8650      2.00000
      4     -15.1836      2.00000
      5     -11.0426      2.00000
      6     -10.5998      2.00000
      7      -9.4653      2.00000
      8      -7.3742      2.00000
      9      -6.1214      2.00000
     10      -4.8739      2.00000
     11      -4.7285      2.00000
     12      -4.2433      2.00000
     13      -3.9249      2.00000
     14      -3.8085      2.00000
     15      -2.9600      2.00000
     16      -1.7965      2.00000
     17       1.0567      2.00000
     18       1.6472      2.00000
     19       1.7849      2.00000
     20       3.0754      2.00000
     21      10.4491      0.00000
     22      11.1218      0.00000
     23      12.0809      0.00000
     24      12.4365      0.00000
     25      12.8756      0.00000
     26      12.9426      0.00000
     27      14.1994      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.9923      2.00000
      2     -18.9920      2.00000
      3     -15.1807      2.00000
      4     -15.1801      2.00000
      5     -11.7700      2.00000
      6     -11.7690      2.00000
      7      -6.6848      2.00000
      8      -6.6839      2.00000
      9      -5.9288      2.00000
     10      -5.9284      2.00000
     11      -4.7447      2.00000
     12      -4.7445      2.00000
     13      -3.0627      2.00000
     14      -3.0625      2.00000
     15      -2.8471      2.00000
     16      -2.8470      2.00000
     17       1.1384      2.00000
     18       1.1404      2.00000
     19       2.0847      2.00000
     20       2.0848      2.00000
     21      11.4423      0.00000
     22      11.4435      0.00000
     23      11.8498      0.00000
     24      11.8509      0.00000
     25      13.5640      0.00000
     26      13.5643      0.00000
     27      13.9858      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4038      2.00000
      2     -17.7527      2.00000
      3     -14.8886      2.00000
      4     -14.2170      2.00000
      5     -11.5443      2.00000
      6     -11.2250      2.00000
      7      -7.8164      2.00000
      8      -7.5299      2.00000
      9      -7.3843      2.00000
     10      -6.6488      2.00000
     11      -4.9127      2.00000
     12      -4.0158      2.00000
     13      -3.7893      2.00000
     14      -3.0976      2.00000
     15      -2.8837      2.00000
     16      -1.2849      2.00000
     17       0.7072      2.00000
     18       1.9364      2.00000
     19       2.1343      2.00000
     20       3.1294      2.00000
     21      10.2197      0.00000
     22      10.8896      0.00000
     23      11.4055      0.00000
     24      11.8227      0.00000
     25      12.3694      0.00000
     26      13.1724      0.00000
     27      14.3568      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9724      2.00000
      2     -17.3177      2.00000
      3     -16.5772      2.00000
      4     -14.7483      2.00000
      5     -11.5467      2.00000
      6      -9.6704      2.00000
      7      -9.0420      2.00000
      8      -6.9312      2.00000
      9      -6.4189      2.00000
     10      -5.6881      2.00000
     11      -5.4595      2.00000
     12      -3.8765      2.00000
     13      -3.7249      2.00000
     14      -3.0669      2.00000
     15      -2.8003      2.00000
     16      -1.8401      2.00000
     17       0.9628      2.00000
     18       1.5678      2.00000
     19       1.7134      2.00000
     20       2.5125      2.00000
     21      10.2789      0.00000
     22      11.3946      0.00000
     23      12.0518      0.00000
     24      12.6745      0.00000
     25      12.8854      0.00000
     26      13.4766      0.00000
     27      13.9034      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6608      2.00000
      2     -18.6223      2.00000
      3     -16.1964      2.00000
      4     -16.1538      2.00000
      5     -10.8243      2.00000
      6     -10.6812      2.00000
      7      -7.5944      2.00000
      8      -7.4329      2.00000
      9      -5.4175      2.00000
     10      -5.1239      2.00000
     11      -4.5517      2.00000
     12      -4.3643      2.00000
     13      -3.1052      2.00000
     14      -3.0646      2.00000
     15      -2.9675      2.00000
     16      -2.8181      2.00000
     17       0.8272      2.00000
     18       1.1991      2.00000
     19       1.2701      2.00000
     20       1.9202      2.00000
     21      11.1488      0.00000
     22      11.2491      0.00000
     23      11.9064      0.00000
     24      12.2506      0.00000
     25      13.1872      0.00000
     26      13.6700      0.00000
     27      14.2280      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9425      2.00000
      2     -17.3545      2.00000
      3     -16.6001      2.00000
      4     -14.7514      2.00000
      5     -11.6236      2.00000
      6      -9.6078      2.00000
      7      -8.9812      2.00000
      8      -6.6613      2.00000
      9      -6.6490      2.00000
     10      -5.6678      2.00000
     11      -5.5476      2.00000
     12      -3.7440      2.00000
     13      -3.7146      2.00000
     14      -2.8952      2.00000
     15      -2.8299      2.00000
     16      -1.7871      2.00000
     17       0.6070      2.00000
     18       1.2568      2.00000
     19       1.7594      2.00000
     20       2.7997      2.00000
     21      10.4561      0.00000
     22      11.4395      0.00000
     23      11.6221      0.00000
     24      12.1576      0.00000
     25      13.0557      0.00000
     26      13.2073      0.00000
     27      13.9610      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3855      2.00000
      2     -19.3361      2.00000
      3     -14.1999      2.00000
      4     -14.1754      2.00000
      5     -11.5287      2.00000
      6     -11.5053      2.00000
      7      -8.2847      2.00000
      8      -8.0988      2.00000
      9      -6.1434      2.00000
     10      -5.9291      2.00000
     11      -4.9245      2.00000
     12      -4.8581      2.00000
     13      -3.7618      2.00000
     14      -3.1193      2.00000
     15      -1.9433      2.00000
     16      -1.7184      2.00000
     17       1.0634      2.00000
     18       1.3732      2.00000
     19       2.0602      2.00000
     20       2.4175      2.00000
     21      10.3430      0.00000
     22      11.4222      0.00000
     23      12.1279      0.00000
     24      12.2681      0.00000
     25      12.7684      0.00000
     26      13.0915      0.00000
     27      14.3269      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9476      2.00000
      2     -18.8924      2.00000
      3     -15.7054      2.00000
      4     -15.6688      2.00000
      5     -10.6593      2.00000
      6     -10.4704      2.00000
      7      -7.3906      2.00000
      8      -7.2692      2.00000
      9      -6.6889      2.00000
     10      -6.6005      2.00000
     11      -4.5689      2.00000
     12      -4.3419      2.00000
     13      -3.5510      2.00000
     14      -2.9763      2.00000
     15      -2.0227      2.00000
     16      -1.9681      2.00000
     17       0.8095      2.00000
     18       1.0359      2.00000
     19       1.4380      2.00000
     20       2.0982      2.00000
     21      10.6862      0.00000
     22      11.2337      0.00000
     23      11.6819      0.00000
     24      12.5409      0.00000
     25      13.1116      0.00000
     26      13.5476      0.00000
     27      14.1240      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6622      2.00000
      2     -17.6614      2.00000
      3     -17.6071      2.00000
      4     -17.6064      2.00000
      5      -9.2434      2.00000
      6      -9.2368      2.00000
      7      -8.9548      2.00000
      8      -8.9484      2.00000
      9      -4.3169      2.00000
     10      -4.3117      2.00000
     11      -4.1647      2.00000
     12      -4.1615      2.00000
     13      -3.2016      2.00000
     14      -3.1891      2.00000
     15      -3.1366      2.00000
     16      -3.1235      2.00000
     17       0.4919      2.00000
     18       0.4989      2.00000
     19       1.3182      2.00000
     20       1.3230      2.00000
     21      11.6851      0.00000
     22      11.6949      0.00000
     23      12.1622      0.00000
     24      12.1659      0.00000
     25      13.1994      0.00000
     26      13.2234      0.00000
     27      13.6631      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.602  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.943  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.750   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.744   0.001
 -0.002  -0.003   0.001  -0.000  -3.948  -0.002   0.001   7.751
  0.008   0.010   7.750   0.003  -0.002 -17.320  -0.007   0.003
 -0.017  -0.022   0.003   7.744   0.001  -0.007 -17.306  -0.004
  0.006   0.008  -0.002   0.001   7.751   0.003  -0.004 -17.324
 total augmentation occupancy for first ion, spin component:           1
  7.306  -3.229  -0.094   0.083  -0.007  -0.025   0.032  -0.007
 -3.229   1.522   0.097  -0.135   0.035   0.017  -0.024   0.006
 -0.094   0.097   1.526  -0.077   0.011   0.139   0.004  -0.003
  0.083  -0.135  -0.077   1.626  -0.056   0.004   0.130   0.002
 -0.007   0.035   0.011  -0.056   1.491  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  150.4752: real time  150.8575
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.1163: real time    0.1165
    FORCOR:  cpu time    0.0979: real time    0.0982
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96756

 E6    (eV) :    -1.0403
 E8    (eV) :    -0.9272
 % E8        : 47.13
    FORVDW:  cpu time    0.1457: real time    0.1463

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.17625    91.17625    91.17625
  Ewald     172.59086    -3.11834 -1264.22380    -0.01472     0.04135    -1.22067
  Hartree   581.37835   480.81721  -345.89780    -0.00254     0.02300    -0.77500
  E(xc)    -131.26299  -131.46325  -132.23066    -0.00014     0.00008    -0.00011
  Local   -1278.81736 -1012.00770  1035.07296     0.01432    -0.06185     1.94623
  n-local   -71.41308   -74.53417   -82.98051    -0.00030     0.00022    -0.01054
  augment     2.50213     2.90556     4.28056     0.00010    -0.00012     0.00136
  Kinetic   672.83347   685.39631   734.10949     0.00501    -0.00272     0.05367
  Fock      -37.04895   -37.22308   -37.46068     0.00005    -0.00001     0.00010
  vdW        -1.97599    -2.00812    -1.89364    -0.00000    -0.00001    -0.00030
  -------------------------------------------------------------------------------------
  Total      -0.03731    -0.05932    -0.04783     0.00176    -0.00006    -0.00525
  in kB      -0.76509    -1.21649    -0.98084     0.03615    -0.00115    -0.10776
  external pressure =       -0.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.13
      direct lattice vectors                 reciprocal lattice vectors
     3.985514079  0.000037600 -0.003283603     0.250997408  0.000006106  0.107717557
    -0.000134990  4.288987104  0.000071432     0.000087913  0.233153464  0.109374751
    -1.962140743 -2.144123602  4.572191810     0.000180257 -0.000003638  0.218789135

  length of vectors
     3.985515432  4.288987106  5.417767092     0.273135078  0.257533263  0.218789209


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.657E+01 -.350E+02 0.115E+03   0.836E+01 0.375E+02 -.120E+03   -.172E+01 -.242E+01 0.490E+01
   -.681E+01 0.350E+02 -.115E+03   0.861E+01 -.376E+02 0.120E+03   -.173E+01 0.243E+01 -.489E+01
   -.677E+01 -.350E+02 -.115E+03   0.857E+01 0.376E+02 0.120E+03   -.173E+01 -.243E+01 -.489E+01
   -.657E+01 0.350E+02 0.115E+03   0.836E+01 -.375E+02 -.120E+03   -.172E+01 0.242E+01 0.489E+01
   -.973E+01 -.238E+02 0.605E+02   0.113E+02 0.262E+02 -.661E+02   -.154E+01 -.229E+01 0.540E+01
   -.990E+01 0.238E+02 -.605E+02   0.115E+02 -.262E+02 0.661E+02   -.156E+01 0.229E+01 -.540E+01
   -.990E+01 -.238E+02 -.605E+02   0.115E+02 0.262E+02 0.661E+02   -.156E+01 -.229E+01 -.540E+01
   -.973E+01 0.238E+02 0.605E+02   0.113E+02 -.262E+02 -.661E+02   -.154E+01 0.229E+01 0.540E+01
   0.123E+02 -.395E+02 0.126E+03   -.200E+02 0.505E+02 -.143E+03   0.710E+01 -.102E+02 0.162E+02
   0.122E+02 0.395E+02 -.126E+03   -.198E+02 -.505E+02 0.143E+03   0.707E+01 0.102E+02 -.162E+02
   0.122E+02 -.395E+02 -.126E+03   -.198E+02 0.505E+02 0.143E+03   0.707E+01 -.102E+02 -.162E+02
   0.123E+02 0.395E+02 0.126E+03   -.200E+02 -.505E+02 -.143E+03   0.710E+01 0.102E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 0.230E-02 -.284E-02   0.000E+00 -.711E-14 0.000E+00   0.152E+02 0.326E-03 0.369E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.33968      1.71495      4.09416        -0.001261      0.007501      0.003500
      0.31015      0.32767      0.72123        -0.003071     -0.006392     -0.008644
      2.30293      1.71452      0.71968        -0.003682      0.007015     -0.008448
     -1.65300      0.32807      4.09603        -0.002098     -0.008670      0.002761
      0.62427      2.12557      3.12627        -0.001764     -0.000813      0.004112
      0.59678     -0.08316      1.68848         0.001743      0.000484     -0.001971
      2.58989      2.12495      1.68701         0.000467     -0.000119     -0.002558
      2.61729     -0.08292      3.12509        -0.002370      0.001238      0.003085
     -1.12269      1.66940      4.18371         0.002074     -0.002045      0.011212
      2.83314      0.37329      0.63054         0.003629      0.001931     -0.007356
      0.84034      1.66904      0.63263         0.004315     -0.002848     -0.006734
      0.87012      0.37365      4.18218         0.002016      0.002717      0.011041
 -----------------------------------------------------------------------------------
    total drift:                                0.014072      0.002525      0.000891


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09365682 eV

  energy  without entropy=      -97.09365682  energy(sigma->0) =      -97.09365682
  enthalpy is  TOTEN    =       -97.09360805 eV   P V=        0.00004876

 d Force = 0.9082121E-05[ 0.114E-04, 0.676E-05]  d Energy = 0.3069325E-05 0.601E-05
 d Force =-0.1850265E+00[-0.185E+00,-0.185E+00]  d Ewald  =-0.2264699E+00 0.414E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1033: real time    0.1036


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0112
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0173: real time    0.0173
    ORTHCH:  cpu time    0.0148: real time    0.0148
    CHARGE:  cpu time    0.0689: real time    0.0691
 writing wavefunctions
     LOOP+:  cpu time  842.3618: real time  844.5298


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0958
    SETDIJ:  cpu time    0.0043: real time    0.0043
    TRIAL :  cpu time   98.9128: real time   99.1648
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0693: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   99.0858: real time   99.3386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2337438E-04  (-0.1993138E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435068 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17429451
  Ewald energy   TEWEN  =     -1094.64734611
  -Hartree energ DENC   =      -716.31093370
  -exchange      EXHF   =        92.47695337
  -V(xc)+E(xc)   XCENC  =       120.79666678
  PAW double counting   =      3692.22422514    -3701.92492835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.96291242
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12612115 eV

  energy without entropy =      -95.12612115  energy(sigma->0) =      -95.12612115
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0963
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   99.0752: real time   99.3269
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0691: real time    0.0692
    --------------------------------------------
      LOOP:  cpu time   99.2460: real time   99.4981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1468047E-04  (-0.8974089E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435036 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17429451
  Ewald energy   TEWEN  =     -1094.64734611
  -Hartree energ DENC   =      -716.36347517
  -exchange      EXHF   =        92.47789902
  -V(xc)+E(xc)   XCENC  =       120.79794317
  PAW double counting   =      3692.33387419    -3702.03476637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.91241870
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12613583 eV

  energy without entropy =      -95.12613583  energy(sigma->0) =      -95.12613583
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   99.1767: real time   99.4294
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0689: real time    0.0691
    --------------------------------------------
      LOOP:  cpu time   99.3469: real time   99.6001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5877380E-05  (-0.3064437E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434677 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17429451
  Ewald energy   TEWEN  =     -1094.64734611
  -Hartree energ DENC   =      -716.39283138
  -exchange      EXHF   =        92.47829999
  -V(xc)+E(xc)   XCENC  =       120.79849174
  PAW double counting   =      3692.47989683    -3702.18080600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.88400092
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12614171 eV

  energy without entropy =      -95.12614171  energy(sigma->0) =      -95.12614171
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   99.0062: real time   99.2592
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0691: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   99.1768: real time   99.4303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1966370E-05  (-0.1016211E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434421 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17429451
  Ewald energy   TEWEN  =     -1094.64734611
  -Hartree energ DENC   =      -716.39052798
  -exchange      EXHF   =        92.47810799
  -V(xc)+E(xc)   XCENC  =       120.79822422
  PAW double counting   =      3692.58820244    -3702.28897395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.88598441
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12614367 eV

  energy without entropy =      -95.12614367  energy(sigma->0) =      -95.12614367
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.9232: real time   99.1756
    CORREC:  cpu time    0.0003: real time    0.0002
    EDDIAG:  cpu time   98.5177: real time   98.7691
    CHARGE:  cpu time    0.0699: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time  197.6124: real time  198.1165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5436066E-06  (-0.2664766E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434392 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.17429451
  Ewald energy   TEWEN  =     -1094.64734611
  -Hartree energ DENC   =      -716.38176414
  -exchange      EXHF   =        92.47798328
  -V(xc)+E(xc)   XCENC  =       120.79794662
  PAW double counting   =      3692.61511204    -3702.31578082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.89439510
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12614422 eV

  energy without entropy =      -95.12614422  energy(sigma->0) =      -95.12614422
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9909


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8847       2 -48.8853       3 -48.8851       4 -48.8848       5 -30.2311
       6 -30.2315       7 -30.2314       8 -30.2315       9 -60.7305      10 -60.7302
      11 -60.7305      12 -60.7301
 
 
 
 E-fermi :   3.4620     XC(G=0):  -8.4621     alpha+bet :-10.9929


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8220      2.00000
      2     -16.0586      2.00000
      3     -15.3468      2.00000
      4     -15.1432      2.00000
      5     -11.6761      2.00000
      6      -9.9405      2.00000
      7      -9.1945      2.00000
      8      -7.5228      2.00000
      9      -7.1666      2.00000
     10      -6.1915      2.00000
     11      -5.5225      2.00000
     12      -4.8280      2.00000
     13      -4.2543      2.00000
     14      -3.4933      2.00000
     15      -2.1511      2.00000
     16      -1.3446      2.00000
     17       1.3457      2.00000
     18       2.1741      2.00000
     19       3.0212      2.00000
     20       3.1312      2.00000
     21      10.4258      0.00000
     22      11.0812      0.00000
     23      11.2742      0.00000
     24      12.3983      0.00000
     25      12.9403      0.00000
     26      12.9476      0.00000
     27      14.3048      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3567      2.00000
      2     -16.8860      2.00000
      3     -15.7674      2.00000
      4     -15.1684      2.00000
      5     -11.1285      2.00000
      6     -10.5357      2.00000
      7      -9.4946      2.00000
      8      -7.0584      2.00000
      9      -6.5474      2.00000
     10      -5.0106      2.00000
     11      -4.8252      2.00000
     12      -4.3375      2.00000
     13      -4.1057      2.00000
     14      -3.6480      2.00000
     15      -2.8967      2.00000
     16      -2.0630      2.00000
     17       1.6321      2.00000
     18       1.6386      2.00000
     19       2.2980      2.00000
     20       2.6940      2.00000
     21      10.6460      0.00000
     22      11.9249      0.00000
     23      12.2509      0.00000
     24      12.3525      0.00000
     25      13.1992      0.00000
     26      13.2420      0.00000
     27      13.7434      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -18.9940      2.00000
      2     -18.9937      2.00000
      3     -15.1791      2.00000
      4     -15.1785      2.00000
      5     -11.7666      2.00000
      6     -11.7655      2.00000
      7      -6.6973      2.00000
      8      -6.6966      2.00000
      9      -5.9144      2.00000
     10      -5.9140      2.00000
     11      -4.7525      2.00000
     12      -4.7523      2.00000
     13      -3.0732      2.00000
     14      -3.0727      2.00000
     15      -2.8457      2.00000
     16      -2.8456      2.00000
     17       1.1243      2.00000
     18       1.1263      2.00000
     19       2.1013      2.00000
     20       2.1018      2.00000
     21      11.4614      0.00000
     22      11.4620      0.00000
     23      11.8525      0.00000
     24      11.8532      0.00000
     25      13.5729      0.00000
     26      13.5730      0.00000
     27      13.9960      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4477      2.00000
      2     -17.6977      2.00000
      3     -14.8637      2.00000
      4     -14.1536      2.00000
      5     -11.5703      2.00000
      6     -11.1512      2.00000
      7      -7.8316      2.00000
      8      -7.6354      2.00000
      9      -7.5244      2.00000
     10      -6.4630      2.00000
     11      -5.4753      2.00000
     12      -3.9641      2.00000
     13      -3.8182      2.00000
     14      -2.9858      2.00000
     15      -2.8953      2.00000
     16      -1.3354      2.00000
     17       1.0259      2.00000
     18       2.0412      2.00000
     19       2.5471      2.00000
     20       2.7727      2.00000
     21       9.8078      0.00000
     22      11.1864      0.00000
     23      12.0272      0.00000
     24      12.3592      0.00000
     25      12.6586      0.00000
     26      13.2791      0.00000
     27      13.6436      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9736      2.00000
      2     -17.3172      2.00000
      3     -16.5791      2.00000
      4     -14.7471      2.00000
      5     -11.5433      2.00000
      6      -9.6728      2.00000
      7      -9.0355      2.00000
      8      -6.9370      2.00000
      9      -6.4166      2.00000
     10      -5.7006      2.00000
     11      -5.4593      2.00000
     12      -3.8812      2.00000
     13      -3.7169      2.00000
     14      -3.0719      2.00000
     15      -2.8009      2.00000
     16      -1.8443      2.00000
     17       0.9701      2.00000
     18       1.5646      2.00000
     19       1.6967      2.00000
     20       2.5306      2.00000
     21      10.2733      0.00000
     22      11.4038      0.00000
     23      12.0585      0.00000
     24      12.6828      0.00000
     25      12.8999      0.00000
     26      13.4542      0.00000
     27      13.9048      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6622      2.00000
      2     -18.6236      2.00000
      3     -16.1958      2.00000
      4     -16.1530      2.00000
      5     -10.8203      2.00000
      6     -10.6776      2.00000
      7      -7.6023      2.00000
      8      -7.4412      2.00000
      9      -5.4102      2.00000
     10      -5.1118      2.00000
     11      -4.5590      2.00000
     12      -4.3669      2.00000
     13      -3.1068      2.00000
     14      -3.0669      2.00000
     15      -2.9735      2.00000
     16      -2.8257      2.00000
     17       0.8189      2.00000
     18       1.2024      2.00000
     19       1.2707      2.00000
     20       1.9331      2.00000
     21      11.1556      0.00000
     22      11.2461      0.00000
     23      11.9022      0.00000
     24      12.2434      0.00000
     25      13.2030      0.00000
     26      13.6661      0.00000
     27      14.2259      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0027      2.00000
      2     -17.2807      2.00000
      3     -16.5555      2.00000
      4     -14.7460      2.00000
      5     -11.4623      2.00000
      6      -9.7382      2.00000
      7      -9.0902      2.00000
      8      -7.0781      2.00000
      9      -6.2545      2.00000
     10      -5.7661      2.00000
     11      -5.3922      2.00000
     12      -3.9693      2.00000
     13      -3.7503      2.00000
     14      -3.2523      2.00000
     15      -2.7941      2.00000
     16      -1.8917      2.00000
     17       1.3702      2.00000
     18       1.6699      2.00000
     19       2.0170      2.00000
     20       2.1223      2.00000
     21      10.0028      0.00000
     22      11.8007      0.00000
     23      11.9621      0.00000
     24      12.9378      0.00000
     25      12.9885      0.00000
     26      13.6246      0.00000
     27      13.9212      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3858      2.00000
      2     -19.3367      2.00000
      3     -14.2003      2.00000
      4     -14.1757      2.00000
      5     -11.5295      2.00000
      6     -11.5052      2.00000
      7      -8.2846      2.00000
      8      -8.0996      2.00000
      9      -6.1439      2.00000
     10      -5.9297      2.00000
     11      -4.9249      2.00000
     12      -4.8585      2.00000
     13      -3.7625      2.00000
     14      -3.1193      2.00000
     15      -1.9441      2.00000
     16      -1.7183      2.00000
     17       1.0629      2.00000
     18       1.3733      2.00000
     19       2.0609      2.00000
     20       2.4173      2.00000
     21      10.3428      0.00000
     22      11.4225      0.00000
     23      12.1283      0.00000
     24      12.2673      0.00000
     25      12.7689      0.00000
     26      13.0923      0.00000
     27      14.3272      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9479      2.00000
      2     -18.8929      2.00000
      3     -15.7061      2.00000
      4     -15.6690      2.00000
      5     -10.6596      2.00000
      6     -10.4705      2.00000
      7      -7.3908      2.00000
      8      -7.2696      2.00000
      9      -6.6896      2.00000
     10      -6.6009      2.00000
     11      -4.5690      2.00000
     12      -4.3427      2.00000
     13      -3.5516      2.00000
     14      -2.9764      2.00000
     15      -2.0231      2.00000
     16      -1.9685      2.00000
     17       0.8089      2.00000
     18       1.0362      2.00000
     19       1.4380      2.00000
     20       2.0987      2.00000
     21      10.6857      0.00000
     22      11.2335      0.00000
     23      11.6820      0.00000
     24      12.5405      0.00000
     25      13.1114      0.00000
     26      13.5486      0.00000
     27      14.1237      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6629      2.00000
      2     -17.6619      2.00000
      3     -17.6072      2.00000
      4     -17.6069      2.00000
      5      -9.2439      2.00000
      6      -9.2363      2.00000
      7      -8.9554      2.00000
      8      -8.9484      2.00000
      9      -4.3174      2.00000
     10      -4.3126      2.00000
     11      -4.1647      2.00000
     12      -4.1617      2.00000
     13      -3.2019      2.00000
     14      -3.1898      2.00000
     15      -3.1369      2.00000
     16      -3.1243      2.00000
     17       0.4913      2.00000
     18       0.4985      2.00000
     19       1.3187      2.00000
     20       1.3238      2.00000
     21      11.6850      0.00000
     22      11.6944      0.00000
     23      12.1617      0.00000
     24      12.1661      0.00000
     25      13.1991      0.00000
     26      13.2238      0.00000
     27      13.6545      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7919      2.00000
      2     -16.1350      2.00000
      3     -15.3660      2.00000
      4     -15.1626      2.00000
      5     -11.6760      2.00000
      6      -9.8830      2.00000
      7      -9.3552      2.00000
      8      -7.6933      2.00000
      9      -6.7219      2.00000
     10      -6.1552      2.00000
     11      -5.2978      2.00000
     12      -5.0694      2.00000
     13      -3.8618      2.00000
     14      -3.4618      2.00000
     15      -2.2216      2.00000
     16      -1.3969      2.00000
     17       1.0423      2.00000
     18       2.1264      2.00000
     19       2.6106      2.00000
     20       3.4157      2.00000
     21      10.4467      0.00000
     22      10.7725      0.00000
     23      11.1513      0.00000
     24      11.4064      0.00000
     25      12.4668      0.00000
     26      12.8984      0.00000
     27      15.0811      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3146      2.00000
      2     -16.9187      2.00000
      3     -15.8641      2.00000
      4     -15.1833      2.00000
      5     -11.0397      2.00000
      6     -10.5979      2.00000
      7      -9.4662      2.00000
      8      -7.3727      2.00000
      9      -6.1268      2.00000
     10      -4.8801      2.00000
     11      -4.7310      2.00000
     12      -4.2520      2.00000
     13      -3.9169      2.00000
     14      -3.8063      2.00000
     15      -2.9630      2.00000
     16      -1.7985      2.00000
     17       1.0615      2.00000
     18       1.6328      2.00000
     19       1.7823      2.00000
     20       3.0887      2.00000
     21      10.4554      0.00000
     22      11.1267      0.00000
     23      12.0871      0.00000
     24      12.4451      0.00000
     25      12.8819      0.00000
     26      12.9436      0.00000
     27      14.2179      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0203      2.00000
      2     -18.9656      2.00000
      3     -15.2132      2.00000
      4     -15.1477      2.00000
      5     -11.8072      2.00000
      6     -11.7264      2.00000
      7      -6.6978      2.00000
      8      -6.6580      2.00000
      9      -6.1877      2.00000
     10      -5.5843      2.00000
     11      -5.0028      2.00000
     12      -4.5860      2.00000
     13      -3.0743      2.00000
     14      -3.0692      2.00000
     15      -2.8975      2.00000
     16      -2.7949      2.00000
     17       0.8369      2.00000
     18       1.5750      2.00000
     19       1.5963      2.00000
     20       2.5007      2.00000
     21      10.8792      0.00000
     22      11.7930      0.00000
     23      11.7959      0.00000
     24      11.9952      0.00000
     25      13.4801      0.00000
     26      13.6079      0.00000
     27      13.8388      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3562      2.00000
      2     -16.8850      2.00000
      3     -15.7684      2.00000
      4     -15.1690      2.00000
      5     -11.1319      2.00000
      6     -10.5382      2.00000
      7      -9.4941      2.00000
      8      -7.0649      2.00000
      9      -6.5374      2.00000
     10      -4.9991      2.00000
     11      -4.8317      2.00000
     12      -4.3306      2.00000
     13      -4.1103      2.00000
     14      -3.6489      2.00000
     15      -2.8947      2.00000
     16      -2.0610      2.00000
     17       1.6340      2.00000
     18       1.6352      2.00000
     19       2.3134      2.00000
     20       2.6799      2.00000
     21      10.6458      0.00000
     22      11.9087      0.00000
     23      12.2310      0.00000
     24      12.3547      0.00000
     25      13.1974      0.00000
     26      13.2321      0.00000
     27      13.7237      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4043      2.00000
      2     -17.7530      2.00000
      3     -14.8892      2.00000
      4     -14.2172      2.00000
      5     -11.5447      2.00000
      6     -11.2256      2.00000
      7      -7.8169      2.00000
      8      -7.5303      2.00000
      9      -7.3847      2.00000
     10      -6.6491      2.00000
     11      -4.9132      2.00000
     12      -4.0162      2.00000
     13      -3.7897      2.00000
     14      -3.0980      2.00000
     15      -2.8840      2.00000
     16      -1.2850      2.00000
     17       0.7071      2.00000
     18       1.9367      2.00000
     19       2.1342      2.00000
     20       3.1294      2.00000
     21      10.2194      0.00000
     22      10.8899      0.00000
     23      11.4059      0.00000
     24      11.8219      0.00000
     25      12.3700      0.00000
     26      13.1721      0.00000
     27      14.3580      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9430      2.00000
      2     -17.3549      2.00000
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      9      -6.6494      2.00000
     10      -5.6678      2.00000
     11      -5.5479      2.00000
     12      -3.7440      2.00000
     13      -3.7152      2.00000
     14      -2.8953      2.00000
     15      -2.8302      2.00000
     16      -1.7877      2.00000
     17       0.6066      2.00000
     18       1.2570      2.00000
     19       1.7594      2.00000
     20       2.7999      2.00000
     21      10.4554      0.00000
     22      11.4401      0.00000
     23      11.6220      0.00000
     24      12.1577      0.00000
     25      13.0561      0.00000
     26      13.2071      0.00000
     27      13.9607      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6613      2.00000
      2     -18.6227      2.00000
      3     -16.1969      2.00000
      4     -16.1541      2.00000
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     10      -5.1246      2.00000
     11      -4.5521      2.00000
     12      -4.3648      2.00000
     13      -3.1058      2.00000
     14      -3.0652      2.00000
     15      -2.9680      2.00000
     16      -2.8182      2.00000
     17       0.8272      2.00000
     18       1.1987      2.00000
     19       1.2707      2.00000
     20       1.9204      2.00000
     21      11.1487      0.00000
     22      11.2488      0.00000
     23      11.9066      0.00000
     24      12.2499      0.00000
     25      13.1869      0.00000
     26      13.6698      0.00000
     27      14.2275      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9729      2.00000
      2     -17.3180      2.00000
      3     -16.5776      2.00000
      4     -14.7488      2.00000
      5     -11.5472      2.00000
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      9      -6.4193      2.00000
     10      -5.6884      2.00000
     11      -5.4604      2.00000
     12      -3.8773      2.00000
     13      -3.7254      2.00000
     14      -3.0674      2.00000
     15      -2.8004      2.00000
     16      -1.8401      2.00000
     17       0.9629      2.00000
     18       1.5677      2.00000
     19       1.7137      2.00000
     20       2.5124      2.00000
     21      10.2786      0.00000
     22      11.3947      0.00000
     23      12.0518      0.00000
     24      12.6739      0.00000
     25      12.8851      0.00000
     26      13.4771      0.00000
     27      13.9032      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3931      2.00000
      2     -19.3291      2.00000
      3     -14.1951      2.00000
      4     -14.1818      2.00000
      5     -11.5991      2.00000
      6     -11.4353      2.00000
      7      -8.2966      2.00000
      8      -8.0671      2.00000
      9      -6.1180      2.00000
     10      -5.9919      2.00000
     11      -4.9799      2.00000
     12      -4.7663      2.00000
     13      -3.8083      2.00000
     14      -3.1252      2.00000
     15      -1.9928      2.00000
     16      -1.6520      2.00000
     17       1.2596      2.00000
     18       1.3055      2.00000
     19       1.8086      2.00000
     20       2.5836      2.00000
     21      10.2733      0.00000
     22      11.6186      0.00000
     23      11.8442      0.00000
     24      12.3705      0.00000
     25      12.5026      0.00000
     26      13.3704      0.00000
     27      14.0582      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9482      2.00000
      2     -18.8926      2.00000
      3     -15.7058      2.00000
      4     -15.6694      2.00000
      5     -10.6624      2.00000
      6     -10.4676      2.00000
      7      -7.3857      2.00000
      8      -7.2748      2.00000
      9      -6.6887      2.00000
     10      -6.6021      2.00000
     11      -4.5716      2.00000
     12      -4.3372      2.00000
     13      -3.5576      2.00000
     14      -2.9734      2.00000
     15      -2.0206      2.00000
     16      -1.9708      2.00000
     17       0.8044      2.00000
     18       1.0430      2.00000
     19       1.4451      2.00000
     20       2.0894      2.00000
     21      10.6846      0.00000
     22      11.2388      0.00000
     23      11.6752      0.00000
     24      12.5431      0.00000
     25      13.1052      0.00000
     26      13.5522      0.00000
     27      14.1311      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6567      2.00000
      2     -17.6562      2.00000
      3     -17.6134      2.00000
      4     -17.6129      2.00000
      5      -9.1279      2.00000
      6      -9.1275      2.00000
      7      -9.0717      2.00000
      8      -9.0713      2.00000
      9      -4.3127      2.00000
     10      -4.3123      2.00000
     11      -4.1613      2.00000
     12      -4.1610      2.00000
     13      -3.1725      2.00000
     14      -3.1719      2.00000
     15      -3.1512      2.00000
     16      -3.1507      2.00000
     17       0.7581      2.00000
     18       0.7586      2.00000
     19       1.0267      2.00000
     20       1.0272      2.00000
     21      11.7868      0.00000
     22      11.7874      0.00000
     23      12.1663      0.00000
     24      12.1668      0.00000
     25      13.3829      0.00000
     26      13.3834      0.00000
     27      13.5326      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9481      2.00000
      2     -18.8928      2.00000
      3     -15.7057      2.00000
      4     -15.6694      2.00000
      5     -10.6623      2.00000
      6     -10.4676      2.00000
      7      -7.3858      2.00000
      8      -7.2748      2.00000
      9      -6.6886      2.00000
     10      -6.6022      2.00000
     11      -4.5719      2.00000
     12      -4.3370      2.00000
     13      -3.5577      2.00000
     14      -2.9737      2.00000
     15      -2.0208      2.00000
     16      -1.9706      2.00000
     17       0.8043      2.00000
     18       1.0430      2.00000
     19       1.4456      2.00000
     20       2.0890      2.00000
     21      10.6850      0.00000
     22      11.2386      0.00000
     23      11.6754      0.00000
     24      12.5433      0.00000
     25      13.1056      0.00000
     26      13.5518      0.00000
     27      14.1287      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4477      2.00000
      2     -17.6977      2.00000
      3     -14.8637      2.00000
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      5     -11.5703      2.00000
      6     -11.1512      2.00000
      7      -7.8318      2.00000
      8      -7.6355      2.00000
      9      -7.5243      2.00000
     10      -6.4631      2.00000
     11      -5.4750      2.00000
     12      -3.9640      2.00000
     13      -3.8182      2.00000
     14      -2.9860      2.00000
     15      -2.8951      2.00000
     16      -1.3353      2.00000
     17       1.0261      2.00000
     18       2.0411      2.00000
     19       2.5470      2.00000
     20       2.7726      2.00000
     21       9.8078      0.00000
     22      11.1866      0.00000
     23      12.0274      0.00000
     24      12.3588      0.00000
     25      12.6587      0.00000
     26      13.2777      0.00000
     27      13.6435      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9736      2.00000
      2     -17.3171      2.00000
      3     -16.5790      2.00000
      4     -14.7474      2.00000
      5     -11.5434      2.00000
      6      -9.6730      2.00000
      7      -9.0351      2.00000
      8      -6.9369      2.00000
      9      -6.4167      2.00000
     10      -5.7006      2.00000
     11      -5.4594      2.00000
     12      -3.8814      2.00000
     13      -3.7168      2.00000
     14      -3.0715      2.00000
     15      -2.8012      2.00000
     16      -1.8440      2.00000
     17       0.9708      2.00000
     18       1.5642      2.00000
     19       1.6968      2.00000
     20       2.5301      2.00000
     21      10.2735      0.00000
     22      11.4038      0.00000
     23      12.0583      0.00000
     24      12.6830      0.00000
     25      12.8995      0.00000
     26      13.4535      0.00000
     27      13.9037      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6621      2.00000
      2     -18.6237      2.00000
      3     -16.1957      2.00000
      4     -16.1532      2.00000
      5     -10.8206      2.00000
      6     -10.6772      2.00000
      7      -7.6020      2.00000
      8      -7.4416      2.00000
      9      -5.4105      2.00000
     10      -5.1116      2.00000
     11      -4.5591      2.00000
     12      -4.3668      2.00000
     13      -3.1066      2.00000
     14      -3.0668      2.00000
     15      -2.9735      2.00000
     16      -2.8260      2.00000
     17       0.8192      2.00000
     18       1.2025      2.00000
     19       1.2710      2.00000
     20       1.9325      2.00000
     21      11.1555      0.00000
     22      11.2460      0.00000
     23      11.9020      0.00000
     24      12.2439      0.00000
     25      13.2037      0.00000
     26      13.6662      0.00000
     27      14.2254      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0026      2.00000
      2     -17.2808      2.00000
      3     -16.5556      2.00000
      4     -14.7458      2.00000
      5     -11.4622      2.00000
      6      -9.7380      2.00000
      7      -9.0906      2.00000
      8      -7.0783      2.00000
      9      -6.2546      2.00000
     10      -5.7661      2.00000
     11      -5.3918      2.00000
     12      -3.9687      2.00000
     13      -3.7504      2.00000
     14      -3.2527      2.00000
     15      -2.7941      2.00000
     16      -1.8919      2.00000
     17       1.3698      2.00000
     18       1.6701      2.00000
     19       2.0173      2.00000
     20       2.1221      2.00000
     21      10.0027      0.00000
     22      11.8008      0.00000
     23      11.9619      0.00000
     24      12.9382      0.00000
     25      12.9893      0.00000
     26      13.6246      0.00000
     27      13.9216      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7609      2.00000
      2     -16.2118      2.00000
      3     -15.3849      2.00000
      4     -15.1816      2.00000
      5     -11.6763      2.00000
      6      -9.8252      2.00000
      7      -9.4918      2.00000
      8      -7.7557      2.00000
      9      -6.3808      2.00000
     10      -6.1173      2.00000
     11      -5.2424      2.00000
     12      -5.0391      2.00000
     13      -3.5791      2.00000
     14      -3.4244      2.00000
     15      -2.3380      2.00000
     16      -1.4539      2.00000
     17       0.7876      2.00000
     18       2.1815      2.00000
     19       2.4012      2.00000
     20       3.3746      2.00000
     21      10.2872      0.00000
     22      10.5148      0.00000
     23      10.8375      0.00000
     24      11.3520      0.00000
     25      11.9153      0.00000
     26      12.8213      0.00000
     27      15.4450      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3142      2.00000
      2     -16.9177      2.00000
      3     -15.8652      2.00000
      4     -15.1838      2.00000
      5     -11.0431      2.00000
      6     -10.6003      2.00000
      7      -9.4658      2.00000
      8      -7.3746      2.00000
      9      -6.1217      2.00000
     10      -4.8741      2.00000
     11      -4.7290      2.00000
     12      -4.2435      2.00000
     13      -3.9254      2.00000
     14      -3.8088      2.00000
     15      -2.9603      2.00000
     16      -1.7967      2.00000
     17       1.0569      2.00000
     18       1.6473      2.00000
     19       1.7851      2.00000
     20       3.0752      2.00000
     21      10.4489      0.00000
     22      11.1221      0.00000
     23      12.0809      0.00000
     24      12.4364      0.00000
     25      12.8754      0.00000
     26      12.9427      0.00000
     27      14.1991      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.9928      2.00000
      2     -18.9925      2.00000
      3     -15.1809      2.00000
      4     -15.1803      2.00000
      5     -11.7706      2.00000
      6     -11.7695      2.00000
      7      -6.6851      2.00000
      8      -6.6841      2.00000
      9      -5.9293      2.00000
     10      -5.9289      2.00000
     11      -4.7450      2.00000
     12      -4.7447      2.00000
     13      -3.0631      2.00000
     14      -3.0629      2.00000
     15      -2.8476      2.00000
     16      -2.8475      2.00000
     17       1.1385      2.00000
     18       1.1406      2.00000
     19       2.0847      2.00000
     20       2.0849      2.00000
     21      11.4420      0.00000
     22      11.4433      0.00000
     23      11.8495      0.00000
     24      11.8506      0.00000
     25      13.5639      0.00000
     26      13.5643      0.00000
     27      13.9860      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4043      2.00000
      2     -17.7530      2.00000
      3     -14.8892      2.00000
      4     -14.2172      2.00000
      5     -11.5447      2.00000
      6     -11.2257      2.00000
      7      -7.8170      2.00000
      8      -7.5305      2.00000
      9      -7.3846      2.00000
     10      -6.6490      2.00000
     11      -4.9130      2.00000
     12      -4.0161      2.00000
     13      -3.7897      2.00000
     14      -3.0979      2.00000
     15      -2.8839      2.00000
     16      -1.2850      2.00000
     17       0.7072      2.00000
     18       1.9365      2.00000
     19       2.1343      2.00000
     20       3.1292      2.00000
     21      10.2194      0.00000
     22      10.8897      0.00000
     23      11.4058      0.00000
     24      11.8227      0.00000
     25      12.3697      0.00000
     26      13.1720      0.00000
     27      14.3567      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9729      2.00000
      2     -17.3180      2.00000
      3     -16.5777      2.00000
      4     -14.7486      2.00000
      5     -11.5471      2.00000
      6      -9.6708      2.00000
      7      -9.0424      2.00000
      8      -6.9316      2.00000
      9      -6.4194      2.00000
     10      -5.6884      2.00000
     11      -5.4599      2.00000
     12      -3.8767      2.00000
     13      -3.7254      2.00000
     14      -3.0672      2.00000
     15      -2.8007      2.00000
     16      -1.8404      2.00000
     17       0.9629      2.00000
     18       1.5679      2.00000
     19       1.7134      2.00000
     20       2.5125      2.00000
     21      10.2785      0.00000
     22      11.3946      0.00000
     23      12.0518      0.00000
     24      12.6745      0.00000
     25      12.8853      0.00000
     26      13.4765      0.00000
     27      13.9034      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6613      2.00000
      2     -18.6228      2.00000
      3     -16.1968      2.00000
      4     -16.1542      2.00000
      5     -10.8247      2.00000
      6     -10.6816      2.00000
      7      -7.5945      2.00000
      8      -7.4331      2.00000
      9      -5.4180      2.00000
     10      -5.1245      2.00000
     11      -4.5521      2.00000
     12      -4.3647      2.00000
     13      -3.1056      2.00000
     14      -3.0650      2.00000
     15      -2.9679      2.00000
     16      -2.8186      2.00000
     17       0.8273      2.00000
     18       1.1993      2.00000
     19       1.2702      2.00000
     20       1.9202      2.00000
     21      11.1484      0.00000
     22      11.2488      0.00000
     23      11.9063      0.00000
     24      12.2505      0.00000
     25      13.1871      0.00000
     26      13.6699      0.00000
     27      14.2280      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9430      2.00000
      2     -17.3548      2.00000
      3     -16.6006      2.00000
      4     -14.7517      2.00000
      5     -11.6240      2.00000
      6      -9.6081      2.00000
      7      -8.9816      2.00000
      8      -6.6617      2.00000
      9      -6.6494      2.00000
     10      -5.6679      2.00000
     11      -5.5481      2.00000
     12      -3.7443      2.00000
     13      -3.7151      2.00000
     14      -2.8955      2.00000
     15      -2.8302      2.00000
     16      -1.7873      2.00000
     17       0.6071      2.00000
     18       1.2569      2.00000
     19       1.7594      2.00000
     20       2.7996      2.00000
     21      10.4559      0.00000
     22      11.4394      0.00000
     23      11.6221      0.00000
     24      12.1578      0.00000
     25      13.0555      0.00000
     26      13.2070      0.00000
     27      13.9611      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3860      2.00000
      2     -19.3366      2.00000
      3     -14.2003      2.00000
      4     -14.1758      2.00000
      5     -11.5291      2.00000
      6     -11.5057      2.00000
      7      -8.2851      2.00000
      8      -8.0992      2.00000
      9      -6.1438      2.00000
     10      -5.9295      2.00000
     11      -4.9248      2.00000
     12      -4.8585      2.00000
     13      -3.7620      2.00000
     14      -3.1197      2.00000
     15      -1.9434      2.00000
     16      -1.7186      2.00000
     17       1.0634      2.00000
     18       1.3730      2.00000
     19       2.0602      2.00000
     20       2.4175      2.00000
     21      10.3426      0.00000
     22      11.4221      0.00000
     23      12.1280      0.00000
     24      12.2681      0.00000
     25      12.7689      0.00000
     26      13.0915      0.00000
     27      14.3268      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9480      2.00000
      2     -18.8928      2.00000
      3     -15.7059      2.00000
      4     -15.6692      2.00000
      5     -10.6596      2.00000
      6     -10.4707      2.00000
      7      -7.3909      2.00000
      8      -7.2695      2.00000
      9      -6.6893      2.00000
     10      -6.6010      2.00000
     11      -4.5693      2.00000
     12      -4.3424      2.00000
     13      -3.5512      2.00000
     14      -2.9767      2.00000
     15      -2.0231      2.00000
     16      -1.9685      2.00000
     17       0.8095      2.00000
     18       1.0358      2.00000
     19       1.4381      2.00000
     20       2.0982      2.00000
     21      10.6859      0.00000
     22      11.2336      0.00000
     23      11.6818      0.00000
     24      12.5408      0.00000
     25      13.1120      0.00000
     26      13.5475      0.00000
     27      14.1238      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6626      2.00000
      2     -17.6618      2.00000
      3     -17.6075      2.00000
      4     -17.6069      2.00000
      5      -9.2435      2.00000
      6      -9.2369      2.00000
      7      -8.9550      2.00000
      8      -8.9487      2.00000
      9      -4.3173      2.00000
     10      -4.3121      2.00000
     11      -4.1652      2.00000
     12      -4.1620      2.00000
     13      -3.2021      2.00000
     14      -3.1895      2.00000
     15      -3.1372      2.00000
     16      -3.1240      2.00000
     17       0.4920      2.00000
     18       0.4990      2.00000
     19       1.3182      2.00000
     20       1.3231      2.00000
     21      11.6849      0.00000
     22      11.6947      0.00000
     23      12.1620      0.00000
     24      12.1657      0.00000
     25      13.1994      0.00000
     26      13.2235      0.00000
     27      13.6630      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.602  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.943  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.750   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.744   0.001
 -0.002  -0.003   0.001  -0.000  -3.948  -0.002   0.001   7.751
  0.008   0.010   7.750   0.003  -0.002 -17.320  -0.007   0.003
 -0.017  -0.022   0.003   7.744   0.001  -0.007 -17.306  -0.004
  0.006   0.008  -0.002   0.001   7.751   0.003  -0.004 -17.324
 total augmentation occupancy for first ion, spin component:           1
  7.307  -3.229  -0.094   0.083  -0.007  -0.025   0.032  -0.007
 -3.229   1.522   0.097  -0.135   0.035   0.017  -0.024   0.006
 -0.094   0.097   1.526  -0.077   0.011   0.139   0.004  -0.003
  0.083  -0.135  -0.077   1.626  -0.056   0.004   0.130   0.002
 -0.007   0.035   0.011  -0.056   1.491  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  150.9525: real time  151.3361
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.1167: real time    0.1169
    FORCOR:  cpu time    0.0982: real time    0.0984
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96751

 E6    (eV) :    -1.0403
 E8    (eV) :    -0.9272
 % E8        : 47.13
    FORVDW:  cpu time    0.1441: real time    0.1449

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.17429    91.17429    91.17429
  Ewald     172.68738    -2.97479 -1264.36219    -0.01607     0.04291    -1.21624
  Hartree   581.45789   480.91287  -345.99020    -0.00280     0.02352    -0.77045
  E(xc)    -131.26396  -131.46402  -132.23171    -0.00014     0.00009    -0.00011
  Local   -1278.99114 -1012.23970  1035.30216     0.01561    -0.06371     1.93665
  n-local   -71.41504   -74.53638   -82.98405    -0.00027     0.00021    -0.01051
  augment     2.50210     2.90549     4.28071     0.00010    -0.00012     0.00136
  Kinetic   672.83647   685.39841   734.12219     0.00504    -0.00290     0.05367
  Fock      -37.04942   -37.22363   -37.46124     0.00005    -0.00001     0.00010
  vdW        -1.97595    -2.00808    -1.89356    -0.00000    -0.00001    -0.00030
  -------------------------------------------------------------------------------------
  Total      -0.03738    -0.05554    -0.04359     0.00151    -0.00002    -0.00584
  in kB      -0.76658    -1.13884    -0.89396     0.03093    -0.00048    -0.11974
  external pressure =       -0.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.13
      direct lattice vectors                 reciprocal lattice vectors
     3.985537684  0.000040675 -0.003260460     0.250995293  0.000005890  0.107714425
    -0.000131680  4.288987100  0.000072302     0.000087096  0.233153442  0.109373006
    -1.962127421 -2.144124188  4.572250907     0.000178983 -0.000003683  0.218785738

  length of vectors
     3.985539018  4.288987103  5.417812373     0.273131899  0.257532502  0.218785812


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.656E+01 -.350E+02 0.115E+03   0.835E+01 0.375E+02 -.120E+03   -.172E+01 -.242E+01 0.490E+01
   -.681E+01 0.350E+02 -.115E+03   0.860E+01 -.376E+02 0.120E+03   -.172E+01 0.243E+01 -.489E+01
   -.677E+01 -.350E+02 -.115E+03   0.857E+01 0.376E+02 0.120E+03   -.173E+01 -.243E+01 -.489E+01
   -.657E+01 0.350E+02 0.115E+03   0.836E+01 -.375E+02 -.120E+03   -.172E+01 0.242E+01 0.489E+01
   -.973E+01 -.238E+02 0.605E+02   0.113E+02 0.262E+02 -.661E+02   -.154E+01 -.229E+01 0.540E+01
   -.989E+01 0.238E+02 -.605E+02   0.115E+02 -.262E+02 0.661E+02   -.156E+01 0.229E+01 -.540E+01
   -.990E+01 -.238E+02 -.605E+02   0.115E+02 0.262E+02 0.661E+02   -.156E+01 -.229E+01 -.540E+01
   -.973E+01 0.238E+02 0.605E+02   0.113E+02 -.262E+02 -.661E+02   -.154E+01 0.229E+01 0.540E+01
   0.123E+02 -.395E+02 0.126E+03   -.200E+02 0.505E+02 -.143E+03   0.709E+01 -.102E+02 0.162E+02
   0.122E+02 0.395E+02 -.126E+03   -.198E+02 -.505E+02 0.143E+03   0.707E+01 0.102E+02 -.162E+02
   0.122E+02 -.395E+02 -.126E+03   -.198E+02 0.505E+02 0.143E+03   0.707E+01 -.102E+02 -.162E+02
   0.123E+02 0.395E+02 0.126E+03   -.200E+02 -.505E+02 -.143E+03   0.709E+01 0.102E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 0.927E-03 -.265E-02   0.000E+00 0.711E-14 -.284E-13   0.152E+02 0.490E-04 0.321E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.33974      1.71497      4.09425        -0.001671      0.007273      0.002548
      0.31017      0.32766      0.72119        -0.002654     -0.006609     -0.005894
      2.30297      1.71454      0.71966        -0.003178      0.007103     -0.006070
     -1.65295      0.32806      4.09613        -0.002548     -0.008298      0.001387
      0.62423      2.12556      3.12634        -0.000139     -0.000477      0.003619
      0.59670     -0.08318      1.68846         0.003296      0.000866     -0.001605
      2.58983      2.12495      1.68703         0.001983      0.000017     -0.002283
      2.61729     -0.08293      3.12522        -0.000938      0.001381      0.002177
     -1.12262      1.66935      4.18384         0.000401      0.001040      0.006475
      2.83320      0.37335      0.63049         0.002274     -0.001799     -0.002560
      0.84038      1.66899      0.63259         0.002876      0.000540     -0.003553
      0.87020      0.37371      4.18233         0.000297     -0.001037      0.005759
 -----------------------------------------------------------------------------------
    total drift:                                0.003797      0.000783      0.000477


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09365786 eV

  energy  without entropy=      -97.09365786  energy(sigma->0) =      -97.09365786
  enthalpy is  TOTEN    =       -97.09360910 eV   P V=        0.00004877

 d Force = 0.3559702E-05[ 0.200E-05, 0.512E-05]  d Energy = 0.1045086E-05 0.251E-05
 d Force =-0.8306802E-01[-0.831E-01,-0.831E-01]  d Ewald  =-0.1016772E+00 0.186E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1028


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0112
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0172: real time    0.0172
    ORTHCH:  cpu time    0.0148: real time    0.0148
    CHARGE:  cpu time    0.0687: real time    0.0689
 writing wavefunctions
     LOOP+:  cpu time  746.2216: real time  748.1247


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0959
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.7712: real time   99.0218
    CORREC:  cpu time    0.0003: real time    0.0014
    CHARGE:  cpu time    0.0691: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   98.9443: real time   99.1970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1154508E-02  (-0.3240235E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4433375 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.21269053
  Ewald energy   TEWEN  =     -1095.04164909
  -Hartree energ DENC   =      -716.43786709
  -exchange      EXHF   =        92.49041034
  -V(xc)+E(xc)   XCENC  =       120.81402749
  PAW double counting   =      3692.84835470    -3702.55099079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.50782488
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12498916 eV

  energy without entropy =      -95.12498916  energy(sigma->0) =      -95.12498916
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   99.0015: real time   99.2538
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0688: real time    0.0689
    --------------------------------------------
      LOOP:  cpu time   99.1717: real time   99.4244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2248158E-03  (-0.1262052E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4433082 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.21269053
  Ewald energy   TEWEN  =     -1095.04164909
  -Hartree energ DENC   =      -716.17988659
  -exchange      EXHF   =        92.48345035
  -V(xc)+E(xc)   XCENC  =       120.80484626
  PAW double counting   =      3693.57978511    -3703.28054780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.75176236
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12521398 eV

  energy without entropy =      -95.12521398  energy(sigma->0) =      -95.12521398
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   98.7902: real time   99.0413
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0703: real time    0.0706
    --------------------------------------------
      LOOP:  cpu time   98.9619: real time   99.2135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8026863E-04  (-0.3741532E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4434808 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.21269053
  Ewald energy   TEWEN  =     -1095.04164909
  -Hartree energ DENC   =      -716.08098414
  -exchange      EXHF   =        92.48126260
  -V(xc)+E(xc)   XCENC  =       120.80182002
  PAW double counting   =      3693.75683956    -3703.45715481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.84597854
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12529425 eV

  energy without entropy =      -95.12529425  energy(sigma->0) =      -95.12529425
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.6435: real time   98.8962
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0691: real time    0.0692
    --------------------------------------------
      LOOP:  cpu time   98.8138: real time   99.0670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2193546E-04  (-0.7674471E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436026 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.21269053
  Ewald energy   TEWEN  =     -1095.04164909
  -Hartree energ DENC   =      -716.11128067
  -exchange      EXHF   =        92.48255876
  -V(xc)+E(xc)   XCENC  =       120.80340907
  PAW double counting   =      3693.61666198    -3703.31751456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.81805181
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12531618 eV

  energy without entropy =      -95.12531618  energy(sigma->0) =      -95.12531618
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0047: real time    0.0048
    TRIAL :  cpu time   98.7591: real time   99.0105
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0686: real time    0.0688
    --------------------------------------------
      LOOP:  cpu time   98.9290: real time   99.1809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3506167E-05  (-0.2925955E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436211 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.21269053
  Ewald energy   TEWEN  =     -1095.04164909
  -Hartree energ DENC   =      -716.14700383
  -exchange      EXHF   =        92.48366869
  -V(xc)+E(xc)   XCENC  =       120.80487010
  PAW double counting   =      3693.56061205    -3703.26188316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.78448458
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12531969 eV

  energy without entropy =      -95.12531969  energy(sigma->0) =      -95.12531969
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.8006: real time   99.0514
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0688: real time    0.0690
    --------------------------------------------
      LOOP:  cpu time   98.9707: real time   99.2219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1936059E-05  (-0.2313301E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435958 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.21269053
  Ewald energy   TEWEN  =     -1095.04164909
  -Hartree energ DENC   =      -716.15091879
  -exchange      EXHF   =        92.48365756
  -V(xc)+E(xc)   XCENC  =       120.80493430
  PAW double counting   =      3693.64035795    -3703.34166593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.78058778
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12532163 eV

  energy without entropy =      -95.12532163  energy(sigma->0) =      -95.12532163
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0046: real time    0.0047
    TRIAL :  cpu time   98.7936: real time   99.0691
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0770: real time    0.0772
    --------------------------------------------
      LOOP:  cpu time   98.9718: real time   99.2479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1542568E-05  (-0.1037191E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.21269053
  Ewald energy   TEWEN  =     -1095.04164909
  -Hartree energ DENC   =      -716.13944309
  -exchange      EXHF   =        92.48318634
  -V(xc)+E(xc)   XCENC  =       120.80438904
  PAW double counting   =      3693.72702512    -3703.42821052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.79117111
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12532317 eV

  energy without entropy =      -95.12532317  energy(sigma->0) =      -95.12532317
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.6082: real time   98.8682
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   98.2895: real time   98.5428
    CHARGE:  cpu time    0.0699: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time  197.0690: real time  197.5828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6874282E-06  (-0.4373785E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436069 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.21269053
  Ewald energy   TEWEN  =     -1095.04164909
  -Hartree energ DENC   =      -716.13502368
  -exchange      EXHF   =        92.48304378
  -V(xc)+E(xc)   XCENC  =       120.80416646
  PAW double counting   =      3693.73190816    -3703.43306270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.79520415
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12532386 eV

  energy without entropy =      -95.12532386  energy(sigma->0) =      -95.12532386
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9140


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8804       2 -48.8810       3 -48.8808       4 -48.8806       5 -30.2285
       6 -30.2276       7 -30.2276       8 -30.2289       9 -60.7270      10 -60.7267
      11 -60.7269      12 -60.7268
 
 
 
 E-fermi :   3.4658     XC(G=0):  -8.4638     alpha+bet :-10.9975


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8218      2.00000
      2     -16.0547      2.00000
      3     -15.3469      2.00000
      4     -15.1409      2.00000
      5     -11.6751      2.00000
      6      -9.9341      2.00000
      7      -9.1929      2.00000
      8      -7.5219      2.00000
      9      -7.1656      2.00000
     10      -6.1893      2.00000
     11      -5.5212      2.00000
     12      -4.8281      2.00000
     13      -4.2491      2.00000
     14      -3.4900      2.00000
     15      -2.1460      2.00000
     16      -1.3431      2.00000
     17       1.3483      2.00000
     18       2.1772      2.00000
     19       3.0273      2.00000
     20       3.1342      2.00000
     21      10.4336      0.00000
     22      11.0817      0.00000
     23      11.2751      0.00000
     24      12.4054      0.00000
     25      12.9490      0.00000
     26      12.9541      0.00000
     27      14.3098      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3563      2.00000
      2     -16.8846      2.00000
      3     -15.7636      2.00000
      4     -15.1680      2.00000
      5     -11.1240      2.00000
      6     -10.5348      2.00000
      7      -9.4927      2.00000
      8      -7.0573      2.00000
      9      -6.5456      2.00000
     10      -5.0089      2.00000
     11      -4.8222      2.00000
     12      -4.3326      2.00000
     13      -4.1030      2.00000
     14      -3.6474      2.00000
     15      -2.8920      2.00000
     16      -2.0609      2.00000
     17       1.6351      2.00000
     18       1.6412      2.00000
     19       2.3034      2.00000
     20       2.6968      2.00000
     21      10.6538      0.00000
     22      11.9281      0.00000
     23      12.2577      0.00000
     24      12.3532      0.00000
     25      13.2067      0.00000
     26      13.2471      0.00000
     27      13.7515      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -18.9933      2.00000
      2     -18.9930      2.00000
      3     -15.1764      2.00000
      4     -15.1760      2.00000
      5     -11.7646      2.00000
      6     -11.7638      2.00000
      7      -6.6952      2.00000
      8      -6.6947      2.00000
      9      -5.9123      2.00000
     10      -5.9122      2.00000
     11      -4.7494      2.00000
     12      -4.7491      2.00000
     13      -3.0696      2.00000
     14      -3.0693      2.00000
     15      -2.8435      2.00000
     16      -2.8434      2.00000
     17       1.1284      2.00000
     18       1.1297      2.00000
     19       2.1040      2.00000
     20       2.1043      2.00000
     21      11.4684      0.00000
     22      11.4689      0.00000
     23      11.8601      0.00000
     24      11.8605      0.00000
     25      13.5772      0.00000
     26      13.5773      0.00000
     27      14.0014      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4473      2.00000
      2     -17.6961      2.00000
      3     -14.8614      2.00000
      4     -14.1517      2.00000
      5     -11.5690      2.00000
      6     -11.1476      2.00000
      7      -7.8295      2.00000
      8      -7.6326      2.00000
      9      -7.5228      2.00000
     10      -6.4614      2.00000
     11      -5.4733      2.00000
     12      -3.9595      2.00000
     13      -3.8175      2.00000
     14      -2.9823      2.00000
     15      -2.8915      2.00000
     16      -1.3337      2.00000
     17       1.0286      2.00000
     18       2.0446      2.00000
     19       2.5526      2.00000
     20       2.7760      2.00000
     21       9.8137      0.00000
     22      11.1892      0.00000
     23      12.0304      0.00000
     24      12.3634      0.00000
     25      12.6644      0.00000
     26      13.2856      0.00000
     27      13.6509      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9731      2.00000
      2     -17.3155      2.00000
      3     -16.5776      2.00000
      4     -14.7450      2.00000
      5     -11.5409      2.00000
      6      -9.6708      2.00000
      7      -9.0326      2.00000
      8      -6.9355      2.00000
      9      -6.4144      2.00000
     10      -5.6974      2.00000
     11      -5.4570      2.00000
     12      -3.8782      2.00000
     13      -3.7138      2.00000
     14      -3.0679      2.00000
     15      -2.7992      2.00000
     16      -1.8420      2.00000
     17       0.9726      2.00000
     18       1.5675      2.00000
     19       1.7015      2.00000
     20       2.5338      2.00000
     21      10.2792      0.00000
     22      11.4102      0.00000
     23      12.0645      0.00000
     24      12.6859      0.00000
     25      12.9037      0.00000
     26      13.4616      0.00000
     27      13.9099      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6613      2.00000
      2     -18.6227      2.00000
      3     -16.1939      2.00000
      4     -16.1510      2.00000
      5     -10.8184      2.00000
      6     -10.6752      2.00000
      7      -7.6002      2.00000
      8      -7.4388      2.00000
      9      -5.4076      2.00000
     10      -5.1091      2.00000
     11      -4.5562      2.00000
     12      -4.3638      2.00000
     13      -3.1040      2.00000
     14      -3.0647      2.00000
     15      -2.9710      2.00000
     16      -2.8220      2.00000
     17       0.8221      2.00000
     18       1.2055      2.00000
     19       1.2737      2.00000
     20       1.9359      2.00000
     21      11.1620      0.00000
     22      11.2522      0.00000
     23      11.9094      0.00000
     24      12.2498      0.00000
     25      13.2087      0.00000
     26      13.6727      0.00000
     27      14.2323      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0022      2.00000
      2     -17.2790      2.00000
      3     -16.5540      2.00000
      4     -14.7439      2.00000
      5     -11.4596      2.00000
      6      -9.7363      2.00000
      7      -9.0877      2.00000
      8      -7.0767      2.00000
      9      -6.2523      2.00000
     10      -5.7633      2.00000
     11      -5.3897      2.00000
     12      -3.9661      2.00000
     13      -3.7471      2.00000
     14      -3.2479      2.00000
     15      -2.7929      2.00000
     16      -1.8897      2.00000
     17       1.3729      2.00000
     18       1.6734      2.00000
     19       2.0195      2.00000
     20       2.1272      2.00000
     21      10.0088      0.00000
     22      11.8071      0.00000
     23      11.9684      0.00000
     24      12.9416      0.00000
     25      12.9934      0.00000
     26      13.6293      0.00000
     27      13.9274      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3850      2.00000
      2     -19.3359      2.00000
      3     -14.1979      2.00000
      4     -14.1733      2.00000
      5     -11.5274      2.00000
      6     -11.5032      2.00000
      7      -8.2836      2.00000
      8      -8.0981      2.00000
      9      -6.1397      2.00000
     10      -5.9255      2.00000
     11      -4.9220      2.00000
     12      -4.8555      2.00000
     13      -3.7608      2.00000
     14      -3.1174      2.00000
     15      -1.9417      2.00000
     16      -1.7161      2.00000
     17       1.0666      2.00000
     18       1.3772      2.00000
     19       2.0644      2.00000
     20       2.4210      2.00000
     21      10.3495      0.00000
     22      11.4280      0.00000
     23      12.1327      0.00000
     24      12.2696      0.00000
     25      12.7748      0.00000
     26      13.0952      0.00000
     27      14.3365      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9471      2.00000
      2     -18.8919      2.00000
      3     -15.7043      2.00000
      4     -15.6672      2.00000
      5     -10.6577      2.00000
      6     -10.4682      2.00000
      7      -7.3884      2.00000
      8      -7.2669      2.00000
      9      -6.6871      2.00000
     10      -6.5985      2.00000
     11      -4.5655      2.00000
     12      -4.3392      2.00000
     13      -3.5490      2.00000
     14      -2.9732      2.00000
     15      -2.0213      2.00000
     16      -1.9665      2.00000
     17       0.8121      2.00000
     18       1.0397      2.00000
     19       1.4409      2.00000
     20       2.1020      2.00000
     21      10.6923      0.00000
     22      11.2395      0.00000
     23      11.6892      0.00000
     24      12.5473      0.00000
     25      13.1142      0.00000
     26      13.5521      0.00000
     27      14.1301      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6615      2.00000
      2     -17.6608      2.00000
      3     -17.6059      2.00000
      4     -17.6056      2.00000
      5      -9.2420      2.00000
      6      -9.2344      2.00000
      7      -8.9526      2.00000
      8      -8.9462      2.00000
      9      -4.3139      2.00000
     10      -4.3091      2.00000
     11      -4.1612      2.00000
     12      -4.1580      2.00000
     13      -3.1997      2.00000
     14      -3.1874      2.00000
     15      -3.1342      2.00000
     16      -3.1218      2.00000
     17       0.4937      2.00000
     18       0.5007      2.00000
     19       1.3215      2.00000
     20       1.3270      2.00000
     21      11.6919      0.00000
     22      11.7013      0.00000
     23      12.1673      0.00000
     24      12.1715      0.00000
     25      13.2050      0.00000
     26      13.2294      0.00000
     27      13.6632      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7916      2.00000
      2     -16.1313      2.00000
      3     -15.3661      2.00000
      4     -15.1603      2.00000
      5     -11.6750      2.00000
      6      -9.8764      2.00000
      7      -9.3537      2.00000
      8      -7.6925      2.00000
      9      -6.7204      2.00000
     10      -6.1529      2.00000
     11      -5.2963      2.00000
     12      -5.0694      2.00000
     13      -3.8566      2.00000
     14      -3.4586      2.00000
     15      -2.2167      2.00000
     16      -1.3955      2.00000
     17       1.0446      2.00000
     18       2.1292      2.00000
     19       2.6163      2.00000
     20       3.4194      2.00000
     21      10.4534      0.00000
     22      10.7745      0.00000
     23      11.1567      0.00000
     24      11.4067      0.00000
     25      12.4708      0.00000
     26      12.9072      0.00000
     27      15.0873      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3142      2.00000
      2     -16.9173      2.00000
      3     -15.8606      2.00000
      4     -15.1829      2.00000
      5     -11.0348      2.00000
      6     -10.5971      2.00000
      7      -9.4643      2.00000
      8      -7.3717      2.00000
      9      -6.1247      2.00000
     10      -4.8783      2.00000
     11      -4.7279      2.00000
     12      -4.2474      2.00000
     13      -3.9141      2.00000
     14      -3.8058      2.00000
     15      -2.9586      2.00000
     16      -1.7960      2.00000
     17       1.0636      2.00000
     18       1.6375      2.00000
     19       1.7856      2.00000
     20       3.0922      2.00000
     21      10.4609      0.00000
     22      11.1326      0.00000
     23      12.0898      0.00000
     24      12.4472      0.00000
     25      12.8892      0.00000
     26      12.9483      0.00000
     27      14.2260      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0196      2.00000
      2     -18.9649      2.00000
      3     -15.2106      2.00000
      4     -15.1451      2.00000
      5     -11.8055      2.00000
      6     -11.7243      2.00000
      7      -6.6958      2.00000
      8      -6.6560      2.00000
      9      -6.1859      2.00000
     10      -5.5821      2.00000
     11      -5.0002      2.00000
     12      -4.5825      2.00000
     13      -3.0703      2.00000
     14      -3.0659      2.00000
     15      -2.8954      2.00000
     16      -2.7928      2.00000
     17       0.8402      2.00000
     18       1.5794      2.00000
     19       1.5984      2.00000
     20       2.5038      2.00000
     21      10.8848      0.00000
     22      11.8002      0.00000
     23      11.8040      0.00000
     24      12.0031      0.00000
     25      13.4841      0.00000
     26      13.6141      0.00000
     27      13.8420      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3559      2.00000
      2     -16.8836      2.00000
      3     -15.7647      2.00000
      4     -15.1686      2.00000
      5     -11.1273      2.00000
      6     -10.5372      2.00000
      7      -9.4923      2.00000
      8      -7.0635      2.00000
      9      -6.5362      2.00000
     10      -4.9975      2.00000
     11      -4.8286      2.00000
     12      -4.3258      2.00000
     13      -4.1077      2.00000
     14      -3.6481      2.00000
     15      -2.8900      2.00000
     16      -2.0590      2.00000
     17       1.6367      2.00000
     18       1.6383      2.00000
     19       2.3187      2.00000
     20       2.6828      2.00000
     21      10.6536      0.00000
     22      11.9120      0.00000
     23      12.2382      0.00000
     24      12.3556      0.00000
     25      13.2045      0.00000
     26      13.2374      0.00000
     27      13.7317      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4039      2.00000
      2     -17.7515      2.00000
      3     -14.8869      2.00000
      4     -14.2154      2.00000
      5     -11.5434      2.00000
      6     -11.2222      2.00000
      7      -7.8129      2.00000
      8      -7.5290      2.00000
      9      -7.3826      2.00000
     10      -6.6476      2.00000
     11      -4.9106      2.00000
     12      -4.0155      2.00000
     13      -3.7853      2.00000
     14      -3.0947      2.00000
     15      -2.8805      2.00000
     16      -1.2831      2.00000
     17       0.7097      2.00000
     18       1.9403      2.00000
     19       2.1388      2.00000
     20       3.1332      2.00000
     21      10.2249      0.00000
     22      10.8946      0.00000
     23      11.4080      0.00000
     24      11.8264      0.00000
     25      12.3719      0.00000
     26      13.1802      0.00000
     27      14.3659      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9424      2.00000
      2     -17.3533      2.00000
      3     -16.5992      2.00000
      4     -14.7494      2.00000
      5     -11.6217      2.00000
      6      -9.6059      2.00000
      7      -8.9789      2.00000
      8      -6.6601      2.00000
      9      -6.6474      2.00000
     10      -5.6647      2.00000
     11      -5.5457      2.00000
     12      -3.7407      2.00000
     13      -3.7124      2.00000
     14      -2.8939      2.00000
     15      -2.8261      2.00000
     16      -1.7853      2.00000
     17       0.6090      2.00000
     18       1.2606      2.00000
     19       1.7632      2.00000
     20       2.8034      2.00000
     21      10.4607      0.00000
     22      11.4465      0.00000
     23      11.6268      0.00000
     24      12.1616      0.00000
     25      13.0595      0.00000
     26      13.2140      0.00000
     27      13.9679      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6605      2.00000
      2     -18.6219      2.00000
      3     -16.1950      2.00000
      4     -16.1520      2.00000
      5     -10.8224      2.00000
      6     -10.6794      2.00000
      7      -7.5926      2.00000
      8      -7.4307      2.00000
      9      -5.4152      2.00000
     10      -5.1218      2.00000
     11      -4.5494      2.00000
     12      -4.3617      2.00000
     13      -3.1029      2.00000
     14      -3.0628      2.00000
     15      -2.9656      2.00000
     16      -2.8148      2.00000
     17       0.8302      2.00000
     18       1.2016      2.00000
     19       1.2740      2.00000
     20       1.9233      2.00000
     21      11.1551      0.00000
     22      11.2549      0.00000
     23      11.9137      0.00000
     24      12.2565      0.00000
     25      13.1922      0.00000
     26      13.6766      0.00000
     27      14.2341      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9724      2.00000
      2     -17.3163      2.00000
      3     -16.5761      2.00000
      4     -14.7467      2.00000
      5     -11.5447      2.00000
      6      -9.6689      2.00000
      7      -9.0392      2.00000
      8      -6.9298      2.00000
      9      -6.4172      2.00000
     10      -5.6857      2.00000
     11      -5.4577      2.00000
     12      -3.8744      2.00000
     13      -3.7219      2.00000
     14      -3.0635      2.00000
     15      -2.7987      2.00000
     16      -1.8381      2.00000
     17       0.9654      2.00000
     18       1.5708      2.00000
     19       1.7182      2.00000
     20       2.5158      2.00000
     21      10.2844      0.00000
     22      11.4010      0.00000
     23      12.0579      0.00000
     24      12.6770      0.00000
     25      12.8895      0.00000
     26      13.4841      0.00000
     27      13.9091      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3923      2.00000
      2     -19.3283      2.00000
      3     -14.1927      2.00000
      4     -14.1794      2.00000
      5     -11.5971      2.00000
      6     -11.4331      2.00000
      7      -8.2956      2.00000
      8      -8.0656      2.00000
      9      -6.1138      2.00000
     10      -5.9878      2.00000
     11      -4.9772      2.00000
     12      -4.7633      2.00000
     13      -3.8062      2.00000
     14      -3.1235      2.00000
     15      -1.9910      2.00000
     16      -1.6491      2.00000
     17       1.2635      2.00000
     18       1.3097      2.00000
     19       1.8116      2.00000
     20       2.5875      2.00000
     21      10.2799      0.00000
     22      11.6233      0.00000
     23      11.8503      0.00000
     24      12.3746      0.00000
     25      12.5034      0.00000
     26      13.3756      0.00000
     27      14.0662      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9473      2.00000
      2     -18.8917      2.00000
      3     -15.7040      2.00000
      4     -15.6675      2.00000
      5     -10.6605      2.00000
      6     -10.4653      2.00000
      7      -7.3832      2.00000
      8      -7.2721      2.00000
      9      -6.6863      2.00000
     10      -6.5996      2.00000
     11      -4.5681      2.00000
     12      -4.3338      2.00000
     13      -3.5550      2.00000
     14      -2.9701      2.00000
     15      -2.0187      2.00000
     16      -1.9690      2.00000
     17       0.8075      2.00000
     18       1.0466      2.00000
     19       1.4479      2.00000
     20       2.0927      2.00000
     21      10.6912      0.00000
     22      11.2447      0.00000
     23      11.6825      0.00000
     24      12.5501      0.00000
     25      13.1078      0.00000
     26      13.5558      0.00000
     27      14.1373      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6553      2.00000
      2     -17.6551      2.00000
      3     -17.6120      2.00000
      4     -17.6118      2.00000
      5      -9.1258      2.00000
      6      -9.1254      2.00000
      7      -9.0693      2.00000
      8      -9.0690      2.00000
      9      -4.3091      2.00000
     10      -4.3089      2.00000
     11      -4.1576      2.00000
     12      -4.1575      2.00000
     13      -3.1700      2.00000
     14      -3.1697      2.00000
     15      -3.1486      2.00000
     16      -3.1483      2.00000
     17       0.7610      2.00000
     18       0.7613      2.00000
     19       1.0292      2.00000
     20       1.0297      2.00000
     21      11.7936      0.00000
     22      11.7939      0.00000
     23      12.1722      0.00000
     24      12.1726      0.00000
     25      13.3908      0.00000
     26      13.3911      0.00000
     27      13.5398      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9472      2.00000
      2     -18.8918      2.00000
      3     -15.7039      2.00000
      4     -15.6675      2.00000
      5     -10.6603      2.00000
      6     -10.4654      2.00000
      7      -7.3834      2.00000
      8      -7.2721      2.00000
      9      -6.6862      2.00000
     10      -6.5998      2.00000
     11      -4.5683      2.00000
     12      -4.3335      2.00000
     13      -3.5551      2.00000
     14      -2.9703      2.00000
     15      -2.0189      2.00000
     16      -1.9687      2.00000
     17       0.8074      2.00000
     18       1.0465      2.00000
     19       1.4483      2.00000
     20       2.0925      2.00000
     21      10.6915      0.00000
     22      11.2447      0.00000
     23      11.6825      0.00000
     24      12.5501      0.00000
     25      13.1080      0.00000
     26      13.5556      0.00000
     27      14.1353      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4473      2.00000
      2     -17.6961      2.00000
      3     -14.8614      2.00000
      4     -14.1517      2.00000
      5     -11.5691      2.00000
      6     -11.1476      2.00000
      7      -7.8297      2.00000
      8      -7.6326      2.00000
      9      -7.5227      2.00000
     10      -6.4615      2.00000
     11      -5.4730      2.00000
     12      -3.9595      2.00000
     13      -3.8175      2.00000
     14      -2.9824      2.00000
     15      -2.8912      2.00000
     16      -1.3336      2.00000
     17       1.0288      2.00000
     18       2.0445      2.00000
     19       2.5525      2.00000
     20       2.7758      2.00000
     21       9.8137      0.00000
     22      11.1893      0.00000
     23      12.0306      0.00000
     24      12.3629      0.00000
     25      12.6646      0.00000
     26      13.2845      0.00000
     27      13.6508      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9731      2.00000
      2     -17.3154      2.00000
      3     -16.5775      2.00000
      4     -14.7453      2.00000
      5     -11.5410      2.00000
      6      -9.6710      2.00000
      7      -9.0324      2.00000
      8      -6.9353      2.00000
      9      -6.4145      2.00000
     10      -5.6975      2.00000
     11      -5.4570      2.00000
     12      -3.8783      2.00000
     13      -3.7136      2.00000
     14      -3.0676      2.00000
     15      -2.7994      2.00000
     16      -1.8419      2.00000
     17       0.9732      2.00000
     18       1.5672      2.00000
     19       1.7016      2.00000
     20       2.5333      2.00000
     21      10.2793      0.00000
     22      11.4100      0.00000
     23      12.0646      0.00000
     24      12.6861      0.00000
     25      12.9035      0.00000
     26      13.4610      0.00000
     27      13.9091      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6613      2.00000
      2     -18.6228      2.00000
      3     -16.1937      2.00000
      4     -16.1512      2.00000
      5     -10.8186      2.00000
      6     -10.6750      2.00000
      7      -7.5999      2.00000
      8      -7.4391      2.00000
      9      -5.4079      2.00000
     10      -5.1089      2.00000
     11      -4.5563      2.00000
     12      -4.3637      2.00000
     13      -3.1039      2.00000
     14      -3.0647      2.00000
     15      -2.9709      2.00000
     16      -2.8223      2.00000
     17       0.8223      2.00000
     18       1.2056      2.00000
     19       1.2740      2.00000
     20       1.9354      2.00000
     21      11.1620      0.00000
     22      11.2521      0.00000
     23      11.9091      0.00000
     24      12.2502      0.00000
     25      13.2091      0.00000
     26      13.6730      0.00000
     27      14.2319      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0022      2.00000
      2     -17.2791      2.00000
      3     -16.5541      2.00000
      4     -14.7437      2.00000
      5     -11.4597      2.00000
      6      -9.7361      2.00000
      7      -9.0879      2.00000
      8      -7.0770      2.00000
      9      -6.2524      2.00000
     10      -5.7632      2.00000
     11      -5.3894      2.00000
     12      -3.9657      2.00000
     13      -3.7472      2.00000
     14      -3.2482      2.00000
     15      -2.7929      2.00000
     16      -1.8897      2.00000
     17       1.3727      2.00000
     18       1.6736      2.00000
     19       2.0198      2.00000
     20       2.1270      2.00000
     21      10.0087      0.00000
     22      11.8073      0.00000
     23      11.9683      0.00000
     24      12.9418      0.00000
     25      12.9938      0.00000
     26      13.6293      0.00000
     27      13.9275      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7607      2.00000
      2     -16.2082      2.00000
      3     -15.3850      2.00000
      4     -15.1794      2.00000
      5     -11.6753      2.00000
      6      -9.8184      2.00000
      7      -9.4903      2.00000
      8      -7.7550      2.00000
      9      -6.3786      2.00000
     10      -6.1150      2.00000
     11      -5.2428      2.00000
     12      -5.0372      2.00000
     13      -3.5735      2.00000
     14      -3.4212      2.00000
     15      -2.3335      2.00000
     16      -1.4525      2.00000
     17       0.7898      2.00000
     18       2.1868      2.00000
     19       2.4043      2.00000
     20       3.3786      2.00000
     21      10.2916      0.00000
     22      10.5205      0.00000
     23      10.8405      0.00000
     24      11.3529      0.00000
     25      11.9170      0.00000
     26      12.8300      0.00000
     27      15.4525      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3138      2.00000
      2     -16.9163      2.00000
      3     -15.8617      2.00000
      4     -15.1834      2.00000
      5     -11.0382      2.00000
      6     -10.5994      2.00000
      7      -9.4639      2.00000
      8      -7.3734      2.00000
      9      -6.1199      2.00000
     10      -4.8721      2.00000
     11      -4.7261      2.00000
     12      -4.2390      2.00000
     13      -3.9226      2.00000
     14      -3.8081      2.00000
     15      -2.9559      2.00000
     16      -1.7942      2.00000
     17       1.0590      2.00000
     18       1.6518      2.00000
     19       1.7884      2.00000
     20       3.0789      2.00000
     21      10.4544      0.00000
     22      11.1281      0.00000
     23      12.0837      0.00000
     24      12.4386      0.00000
     25      12.8826      0.00000
     26      12.9473      0.00000
     27      14.2072      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.9921      2.00000
      2     -18.9918      2.00000
      3     -15.1782      2.00000
      4     -15.1779      2.00000
      5     -11.7685      2.00000
      6     -11.7678      2.00000
      7      -6.6829      2.00000
      8      -6.6824      2.00000
      9      -5.9273      2.00000
     10      -5.9271      2.00000
     11      -4.7419      2.00000
     12      -4.7416      2.00000
     13      -3.0594      2.00000
     14      -3.0593      2.00000
     15      -2.8454      2.00000
     16      -2.8454      2.00000
     17       1.1424      2.00000
     18       1.1438      2.00000
     19       2.0876      2.00000
     20       2.0877      2.00000
     21      11.4492      0.00000
     22      11.4502      0.00000
     23      11.8573      0.00000
     24      11.8581      0.00000
     25      13.5677      0.00000
     26      13.5680      0.00000
     27      13.9924      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4039      2.00000
      2     -17.7515      2.00000
      3     -14.8869      2.00000
      4     -14.2155      2.00000
      5     -11.5435      2.00000
      6     -11.2222      2.00000
      7      -7.8130      2.00000
      8      -7.5291      2.00000
      9      -7.3825      2.00000
     10      -6.6476      2.00000
     11      -4.9104      2.00000
     12      -4.0154      2.00000
     13      -3.7853      2.00000
     14      -3.0946      2.00000
     15      -2.8805      2.00000
     16      -1.2830      2.00000
     17       0.7098      2.00000
     18       1.9402      2.00000
     19       2.1389      2.00000
     20       3.1331      2.00000
     21      10.2249      0.00000
     22      10.8943      0.00000
     23      11.4081      0.00000
     24      11.8269      0.00000
     25      12.3715      0.00000
     26      13.1801      0.00000
     27      14.3649      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9724      2.00000
      2     -17.3163      2.00000
      3     -16.5762      2.00000
      4     -14.7464      2.00000
      5     -11.5448      2.00000
      6      -9.6688      2.00000
      7      -9.0394      2.00000
      8      -6.9300      2.00000
      9      -6.4173      2.00000
     10      -5.6856      2.00000
     11      -5.4574      2.00000
     12      -3.8740      2.00000
     13      -3.7219      2.00000
     14      -3.0634      2.00000
     15      -2.7989      2.00000
     16      -1.8382      2.00000
     17       0.9655      2.00000
     18       1.5708      2.00000
     19       1.7180      2.00000
     20       2.5158      2.00000
     21      10.2843      0.00000
     22      11.4009      0.00000
     23      12.0580      0.00000
     24      12.6774      0.00000
     25      12.8896      0.00000
     26      13.4836      0.00000
     27      13.9091      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6604      2.00000
      2     -18.6219      2.00000
      3     -16.1948      2.00000
      4     -16.1522      2.00000
      5     -10.8225      2.00000
      6     -10.6793      2.00000
      7      -7.5925      2.00000
      8      -7.4308      2.00000
      9      -5.4154      2.00000
     10      -5.1217      2.00000
     11      -4.5494      2.00000
     12      -4.3616      2.00000
     13      -3.1027      2.00000
     14      -3.0628      2.00000
     15      -2.9656      2.00000
     16      -2.8149      2.00000
     17       0.8303      2.00000
     18       1.2020      2.00000
     19       1.2735      2.00000
     20       1.9233      2.00000
     21      11.1549      0.00000
     22      11.2551      0.00000
     23      11.9134      0.00000
     24      12.2569      0.00000
     25      13.1924      0.00000
     26      13.6766      0.00000
     27      14.2345      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9425      2.00000
      2     -17.3532      2.00000
      3     -16.5991      2.00000
      4     -14.7496      2.00000
      5     -11.6217      2.00000
      6      -9.6061      2.00000
      7      -8.9786      2.00000
      8      -6.6598      2.00000
      9      -6.6475      2.00000
     10      -5.6649      2.00000
     11      -5.5458      2.00000
     12      -3.7408      2.00000
     13      -3.7123      2.00000
     14      -2.8940      2.00000
     15      -2.8260      2.00000
     16      -1.7852      2.00000
     17       0.6093      2.00000
     18       1.2606      2.00000
     19       1.7632      2.00000
     20       2.8032      2.00000
     21      10.4610      0.00000
     22      11.4460      0.00000
     23      11.6269      0.00000
     24      12.1617      0.00000
     25      13.0591      0.00000
     26      13.2140      0.00000
     27      13.9681      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3851      2.00000
      2     -19.3357      2.00000
      3     -14.1979      2.00000
      4     -14.1733      2.00000
      5     -11.5272      2.00000
      6     -11.5035      2.00000
      7      -8.2840      2.00000
      8      -8.0979      2.00000
      9      -6.1394      2.00000
     10      -5.9255      2.00000
     11      -4.9220      2.00000
     12      -4.8556      2.00000
     13      -3.7604      2.00000
     14      -3.1177      2.00000
     15      -1.9410      2.00000
     16      -1.7165      2.00000
     17       1.0670      2.00000
     18       1.3770      2.00000
     19       2.0640      2.00000
     20       2.4210      2.00000
     21      10.3494      0.00000
     22      11.4275      0.00000
     23      12.1326      0.00000
     24      12.2699      0.00000
     25      12.7751      0.00000
     26      13.0946      0.00000
     27      14.3355      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9471      2.00000
      2     -18.8919      2.00000
      3     -15.7041      2.00000
      4     -15.6674      2.00000
      5     -10.6577      2.00000
      6     -10.4684      2.00000
      7      -7.3882      2.00000
      8      -7.2670      2.00000
      9      -6.6870      2.00000
     10      -6.5985      2.00000
     11      -4.5657      2.00000
     12      -4.3390      2.00000
     13      -3.5487      2.00000
     14      -2.9734      2.00000
     15      -2.0211      2.00000
     16      -1.9667      2.00000
     17       0.8125      2.00000
     18       1.0395      2.00000
     19       1.4410      2.00000
     20       2.1016      2.00000
     21      10.6924      0.00000
     22      11.2394      0.00000
     23      11.6892      0.00000
     24      12.5475      0.00000
     25      13.1145      0.00000
     26      13.5514      0.00000
     27      14.1304      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6614      2.00000
      2     -17.6606      2.00000
      3     -17.6059      2.00000
      4     -17.6058      2.00000
      5      -9.2417      2.00000
      6      -9.2347      2.00000
      7      -8.9524      2.00000
      8      -8.9463      2.00000
      9      -4.3138      2.00000
     10      -4.3088      2.00000
     11      -4.1614      2.00000
     12      -4.1583      2.00000
     13      -3.1999      2.00000
     14      -3.1873      2.00000
     15      -3.1342      2.00000
     16      -3.1217      2.00000
     17       0.4942      2.00000
     18       0.5011      2.00000
     19       1.3212      2.00000
     20       1.3264      2.00000
     21      11.6918      0.00000
     22      11.7016      0.00000
     23      12.1676      0.00000
     24      12.1713      0.00000
     25      13.2052      0.00000
     26      13.2292      0.00000
     27      13.6710      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.602  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.943  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.750   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.743   0.001
 -0.002  -0.003   0.001  -0.000  -3.948  -0.002   0.001   7.751
  0.008   0.010   7.750   0.003  -0.002 -17.319  -0.007   0.003
 -0.017  -0.022   0.003   7.743   0.001  -0.007 -17.305  -0.004
  0.006   0.008  -0.002   0.001   7.751   0.003  -0.004 -17.323
 total augmentation occupancy for first ion, spin component:           1
  7.309  -3.231  -0.094   0.083  -0.007  -0.025   0.032  -0.007
 -3.231   1.523   0.097  -0.135   0.036   0.017  -0.024   0.006
 -0.094   0.097   1.526  -0.077   0.011   0.139   0.004  -0.003
  0.083  -0.135  -0.077   1.626  -0.056   0.004   0.130   0.002
 -0.007   0.036   0.011  -0.056   1.492  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  151.0497: real time  151.4331
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.1162: real time    0.1165
    FORCOR:  cpu time    0.0983: real time    0.0986
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96835

 E6    (eV) :    -1.0408
 E8    (eV) :    -0.9276
 % E8        : 47.13
    FORVDW:  cpu time    0.1440: real time    0.1449

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.21269    91.21269    91.21269
  Ewald     172.52946    -3.46052 -1264.11284    -0.00723     0.04277    -1.28902
  Hartree   581.25790   480.70208  -345.82252    -0.00095     0.02361    -0.80806
  E(xc)    -131.26917  -131.47164  -132.23704    -0.00007     0.00009    -0.00023
  Local   -1278.64768 -1011.61943  1034.87519     0.00662    -0.06400     2.04100
  n-local   -71.42671   -74.54402   -82.99300    -0.00017     0.00016    -0.01122
  augment     2.50158     2.90550     4.27973     0.00006    -0.00011     0.00150
  Kinetic   672.87459   685.47783   734.15352     0.00272    -0.00252     0.05941
  Fock      -37.05304   -37.22526   -37.46437     0.00002    -0.00002     0.00013
  vdW        -1.97681    -2.00884    -1.89456     0.00000    -0.00001    -0.00029
  -------------------------------------------------------------------------------------
  Total       0.00280    -0.03162    -0.00320     0.00099    -0.00002    -0.00678
  in kB       0.05737    -0.64863    -0.06566     0.02031    -0.00050    -0.13910
  external pressure =       -0.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.10
      direct lattice vectors                 reciprocal lattice vectors
     3.985077378  0.000043601 -0.003407405     0.251028280  0.000005798  0.107741824
    -0.000128516  4.288397781  0.000068672     0.000090983  0.233185574  0.109391593
    -1.962071528 -2.143834882  4.571556826     0.000187102 -0.000003499  0.218822525

  length of vectors
     3.985078835  4.288397783  5.417091886     0.273173018  0.257569488  0.218822605


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.656E+01 -.350E+02 0.115E+03   0.835E+01 0.375E+02 -.120E+03   -.171E+01 -.243E+01 0.490E+01
   -.682E+01 0.350E+02 -.115E+03   0.862E+01 -.375E+02 0.120E+03   -.172E+01 0.243E+01 -.489E+01
   -.680E+01 -.350E+02 -.115E+03   0.860E+01 0.375E+02 0.120E+03   -.172E+01 -.243E+01 -.489E+01
   -.658E+01 0.350E+02 0.115E+03   0.837E+01 -.375E+02 -.120E+03   -.171E+01 0.243E+01 0.490E+01
   -.974E+01 -.238E+02 0.605E+02   0.113E+02 0.262E+02 -.661E+02   -.155E+01 -.229E+01 0.540E+01
   -.991E+01 0.238E+02 -.605E+02   0.115E+02 -.262E+02 0.661E+02   -.156E+01 0.229E+01 -.540E+01
   -.991E+01 -.238E+02 -.605E+02   0.115E+02 0.262E+02 0.661E+02   -.156E+01 -.229E+01 -.540E+01
   -.974E+01 0.238E+02 0.605E+02   0.114E+02 -.262E+02 -.661E+02   -.155E+01 0.229E+01 0.540E+01
   0.124E+02 -.395E+02 0.126E+03   -.200E+02 0.505E+02 -.143E+03   0.710E+01 -.102E+02 0.162E+02
   0.122E+02 0.395E+02 -.126E+03   -.198E+02 -.504E+02 0.143E+03   0.707E+01 0.102E+02 -.162E+02
   0.122E+02 -.395E+02 -.126E+03   -.198E+02 0.504E+02 0.143E+03   0.708E+01 -.102E+02 -.162E+02
   0.124E+02 0.395E+02 0.126E+03   -.200E+02 -.504E+02 -.143E+03   0.710E+01 0.102E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.170E+02 -.848E-04 0.122E-02   0.107E-13 0.284E-13 0.568E-13   0.153E+02 0.593E-04 -.427E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.33937      1.71487      4.09351         0.001854     -0.001168      0.003805
      0.30997      0.32745      0.72109         0.004551      0.000666     -0.000830
      2.30252      1.71444      0.71945         0.004365     -0.000895     -0.001201
     -1.65312      0.32780      4.09535         0.002165      0.001533      0.003597
      0.62428      2.12529      3.12584        -0.000997      0.002577     -0.001560
      0.59702     -0.08307      1.68829         0.001573     -0.001546      0.000060
      2.58984      2.12468      1.68668         0.000612      0.002183      0.000012
      2.61699     -0.08281      3.12442        -0.001344     -0.002080     -0.001936
     -1.12282      1.66931      4.18311        -0.002803     -0.004382     -0.002105
      2.83277      0.37303      0.63050        -0.003380      0.003614      0.002621
      0.84020      1.66895      0.63254        -0.003712     -0.003911      0.000263
      0.86977      0.37340      4.18146        -0.002884      0.003410     -0.002727
 -----------------------------------------------------------------------------------
    total drift:                                0.000575     -0.000173      0.000096


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09367143 eV

  energy  without entropy=      -97.09367143  energy(sigma->0) =      -97.09367143
  enthalpy is  TOTEN    =       -97.09362269 eV   P V=        0.00004874

 d Force = 0.1291678E-05[-0.390E-05, 0.648E-05]  d Energy = 0.1358968E-04-0.123E-04
 d Force = 0.2011818E+00[ 0.201E+00, 0.201E+00]  d Ewald  = 0.3943030E+00-0.193E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1028


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000014  1 .order   -0.000014   -0.000026   -0.000001
  (g-gl).g = 0.829E-05      g.g   = 0.983E-05  gl.gl    = 0.122E-04
 g(Force)  = 0.463E-05   g(Stress)= 0.520E-05 ortho     =-0.192E-05
 gamma     =   0.68156
 trial     =   3.07446
 opt step  =   3.22020  (harmonic =   3.22020) maximal distance =0.00047391
 next E    =   -97.093623   (d E  =  -0.00001)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0104: real time    0.0111
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0153: real time    0.0153
    CHARGE:  cpu time    0.0697: real time    0.0699
 writing wavefunctions
     LOOP+:  cpu time 1041.6803: real time 1044.3750


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0043: real time    0.0043
    TRIAL :  cpu time   98.6567: real time   98.9536
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.8302: real time   99.1279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3930859E-04  (-0.7833237E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436121 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.21451123
  Ewald energy   TEWEN  =     -1095.06034416
  -Hartree energ DENC   =      -716.14017909
  -exchange      EXHF   =        92.48363300
  -V(xc)+E(xc)   XCENC  =       120.80500603
  PAW double counting   =      3693.70388497    -3703.40518561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.77446987
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12528386 eV

  energy without entropy =      -95.12528386  energy(sigma->0) =      -95.12528386
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.4703: real time   98.7235
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   98.4179: real time   98.6728
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time  197.0594: real time  197.5679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5176844E-06  (-0.3469760E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436166 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.21451123
  Ewald energy   TEWEN  =     -1095.06034416
  -Hartree energ DENC   =      -716.12950269
  -exchange      EXHF   =        92.48325546
  -V(xc)+E(xc)   XCENC  =       120.80463530
  PAW double counting   =      3693.72290614    -3703.42415176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.78455145
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12528438 eV

  energy without entropy =      -95.12528438  energy(sigma->0) =      -95.12528438
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0395


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8800       2 -48.8805       3 -48.8804       4 -48.8802       5 -30.2284
       6 -30.2276       7 -30.2275       8 -30.2289       9 -60.7264      10 -60.7262
      11 -60.7263      12 -60.7263
 
 
 
 E-fermi :   3.4663     XC(G=0):  -8.4638     alpha+bet :-10.9977


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8216      2.00000
      2     -16.0542      2.00000
      3     -15.3468      2.00000
      4     -15.1406      2.00000
      5     -11.6749      2.00000
      6      -9.9335      2.00000
      7      -9.1927      2.00000
      8      -7.5218      2.00000
      9      -7.1655      2.00000
     10      -6.1890      2.00000
     11      -5.5211      2.00000
     12      -4.8279      2.00000
     13      -4.2488      2.00000
     14      -3.4898      2.00000
     15      -2.1456      2.00000
     16      -1.3429      2.00000
     17       1.3485      2.00000
     18       2.1774      2.00000
     19       3.0277      2.00000
     20       3.1344      2.00000
     21      10.4340      0.00000
     22      11.0817      0.00000
     23      11.2752      0.00000
     24      12.4059      0.00000
     25      12.9496      0.00000
     26      12.9547      0.00000
     27      14.3100      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3561      2.00000
      2     -16.8843      2.00000
      3     -15.7632      2.00000
      4     -15.1678      2.00000
      5     -11.1235      2.00000
      6     -10.5346      2.00000
      7      -9.4925      2.00000
      8      -7.0572      2.00000
      9      -6.5454      2.00000
     10      -5.0088      2.00000
     11      -4.8219      2.00000
     12      -4.3322      2.00000
     13      -4.1028      2.00000
     14      -3.6473      2.00000
     15      -2.8916      2.00000
     16      -2.0607      2.00000
     17       1.6353      2.00000
     18       1.6414      2.00000
     19       2.3038      2.00000
     20       2.6970      2.00000
     21      10.6542      0.00000
     22      11.9283      0.00000
     23      12.2581      0.00000
     24      12.3534      0.00000
     25      13.2072      0.00000
     26      13.2474      0.00000
     27      13.7521      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -18.9931      2.00000
      2     -18.9927      2.00000
      3     -15.1760      2.00000
      4     -15.1757      2.00000
      5     -11.7644      2.00000
      6     -11.7636      2.00000
      7      -6.6950      2.00000
      8      -6.6945      2.00000
      9      -5.9121      2.00000
     10      -5.9120      2.00000
     11      -4.7490      2.00000
     12      -4.7488      2.00000
     13      -3.0693      2.00000
     14      -3.0690      2.00000
     15      -2.8432      2.00000
     16      -2.8431      2.00000
     17       1.1287      2.00000
     18       1.1299      2.00000
     19       2.1042      2.00000
     20       2.1045      2.00000
     21      11.4688      0.00000
     22      11.4693      0.00000
     23      11.8605      0.00000
     24      11.8609      0.00000
     25      13.5776      0.00000
     26      13.5777      0.00000
     27      14.0017      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4471      2.00000
      2     -17.6958      2.00000
      3     -14.8610      2.00000
      4     -14.1514      2.00000
      5     -11.5688      2.00000
      6     -11.1472      2.00000
      7      -7.8293      2.00000
      8      -7.6323      2.00000
      9      -7.5225      2.00000
     10      -6.4612      2.00000
     11      -5.4731      2.00000
     12      -3.9592      2.00000
     13      -3.8174      2.00000
     14      -2.9820      2.00000
     15      -2.8911      2.00000
     16      -1.3334      2.00000
     17       1.0289      2.00000
     18       2.0448      2.00000
     19       2.5529      2.00000
     20       2.7762      2.00000
     21       9.8140      0.00000
     22      11.1894      0.00000
     23      12.0306      0.00000
     24      12.3637      0.00000
     25      12.6648      0.00000
     26      13.2860      0.00000
     27      13.6514      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9728      2.00000
      2     -17.3152      2.00000
      3     -16.5773      2.00000
      4     -14.7447      2.00000
      5     -11.5407      2.00000
      6      -9.6705      2.00000
      7      -9.0324      2.00000
      8      -6.9353      2.00000
      9      -6.4142      2.00000
     10      -5.6972      2.00000
     11      -5.4567      2.00000
     12      -3.8780      2.00000
     13      -3.7135      2.00000
     14      -3.0675      2.00000
     15      -2.7990      2.00000
     16      -1.8418      2.00000
     17       0.9728      2.00000
     18       1.5677      2.00000
     19       1.7018      2.00000
     20       2.5340      2.00000
     21      10.2795      0.00000
     22      11.4106      0.00000
     23      12.0649      0.00000
     24      12.6862      0.00000
     25      12.9040      0.00000
     26      13.4620      0.00000
     27      13.9102      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6611      2.00000
      2     -18.6225      2.00000
      3     -16.1936      2.00000
      4     -16.1507      2.00000
      5     -10.8181      2.00000
      6     -10.6749      2.00000
      7      -7.5999      2.00000
      8      -7.4386      2.00000
      9      -5.4073      2.00000
     10      -5.1089      2.00000
     11      -4.5559      2.00000
     12      -4.3634      2.00000
     13      -3.1037      2.00000
     14      -3.0645      2.00000
     15      -2.9708      2.00000
     16      -2.8217      2.00000
     17       0.8223      2.00000
     18       1.2058      2.00000
     19       1.2739      2.00000
     20       1.9361      2.00000
     21      11.1624      0.00000
     22      11.2525      0.00000
     23      11.9099      0.00000
     24      12.2503      0.00000
     25      13.2090      0.00000
     26      13.6731      0.00000
     27      14.2327      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0020      2.00000
      2     -17.2787      2.00000
      3     -16.5537      2.00000
      4     -14.7436      2.00000
      5     -11.4593      2.00000
      6      -9.7361      2.00000
      7      -9.0874      2.00000
      8      -7.0765      2.00000
      9      -6.2521      2.00000
     10      -5.7630      2.00000
     11      -5.3893      2.00000
     12      -3.9658      2.00000
     13      -3.7469      2.00000
     14      -3.2475      2.00000
     15      -2.7927      2.00000
     16      -1.8894      2.00000
     17       1.3732      2.00000
     18       1.6737      2.00000
     19       2.0197      2.00000
     20       2.1275      2.00000
     21      10.0091      0.00000
     22      11.8075      0.00000
     23      11.9688      0.00000
     24      12.9419      0.00000
     25      12.9937      0.00000
     26      13.6297      0.00000
     27      13.9277      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3848      2.00000
      2     -19.3356      2.00000
      3     -14.1975      2.00000
      4     -14.1730      2.00000
      5     -11.5272      2.00000
      6     -11.5029      2.00000
      7      -8.2834      2.00000
      8      -8.0978      2.00000
      9      -6.1394      2.00000
     10      -5.9252      2.00000
     11      -4.9217      2.00000
     12      -4.8552      2.00000
     13      -3.7606      2.00000
     14      -3.1172      2.00000
     15      -1.9415      2.00000
     16      -1.7158      2.00000
     17       1.0669      2.00000
     18       1.3775      2.00000
     19       2.0646      2.00000
     20       2.4213      2.00000
     21      10.3498      0.00000
     22      11.4283      0.00000
     23      12.1330      0.00000
     24      12.2698      0.00000
     25      12.7752      0.00000
     26      13.0954      0.00000
     27      14.3371      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9468      2.00000
      2     -18.8916      2.00000
      3     -15.7039      2.00000
      4     -15.6668      2.00000
      5     -10.6575      2.00000
      6     -10.4680      2.00000
      7      -7.3881      2.00000
      8      -7.2666      2.00000
      9      -6.6868      2.00000
     10      -6.5981      2.00000
     11      -4.5652      2.00000
     12      -4.3389      2.00000
     13      -3.5488      2.00000
     14      -2.9729      2.00000
     15      -2.0210      2.00000
     16      -1.9663      2.00000
     17       0.8123      2.00000
     18       1.0400      2.00000
     19       1.4411      2.00000
     20       2.1022      2.00000
     21      10.6926      0.00000
     22      11.2399      0.00000
     23      11.6896      0.00000
     24      12.5477      0.00000
     25      13.1145      0.00000
     26      13.5524      0.00000
     27      14.1305      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6612      2.00000
      2     -17.6605      2.00000
      3     -17.6056      2.00000
      4     -17.6053      2.00000
      5      -9.2417      2.00000
      6      -9.2341      2.00000
      7      -8.9523      2.00000
      8      -8.9459      2.00000
      9      -4.3136      2.00000
     10      -4.3088      2.00000
     11      -4.1608      2.00000
     12      -4.1576      2.00000
     13      -3.1995      2.00000
     14      -3.1872      2.00000
     15      -3.1340      2.00000
     16      -3.1215      2.00000
     17       0.4939      2.00000
     18       0.5009      2.00000
     19       1.3217      2.00000
     20       1.3272      2.00000
     21      11.6922      0.00000
     22      11.7016      0.00000
     23      12.1677      0.00000
     24      12.1718      0.00000
     25      13.2054      0.00000
     26      13.2298      0.00000
     27      13.6637      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7914      2.00000
      2     -16.1308      2.00000
      3     -15.3660      2.00000
      4     -15.1600      2.00000
      5     -11.6748      2.00000
      6      -9.8758      2.00000
      7      -9.3535      2.00000
      8      -7.6924      2.00000
      9      -6.7202      2.00000
     10      -6.1526      2.00000
     11      -5.2962      2.00000
     12      -5.0692      2.00000
     13      -3.8563      2.00000
     14      -3.4583      2.00000
     15      -2.2163      2.00000
     16      -1.3952      2.00000
     17       1.0448      2.00000
     18       2.1294      2.00000
     19       2.6167      2.00000
     20       3.4196      2.00000
     21      10.4537      0.00000
     22      10.7746      0.00000
     23      11.1570      0.00000
     24      11.4069      0.00000
     25      12.4712      0.00000
     26      12.9078      0.00000
     27      15.0876      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3140      2.00000
      2     -16.9170      2.00000
      3     -15.8601      2.00000
      4     -15.1827      2.00000
      5     -11.0344      2.00000
      6     -10.5969      2.00000
      7      -9.4640      2.00000
      8      -7.3715      2.00000
      9      -6.1244      2.00000
     10      -4.8781      2.00000
     11      -4.7275      2.00000
     12      -4.2470      2.00000
     13      -3.9139      2.00000
     14      -3.8056      2.00000
     15      -2.9582      2.00000
     16      -1.7957      2.00000
     17       1.0638      2.00000
     18       1.6378      2.00000
     19       1.7859      2.00000
     20       3.0925      2.00000
     21      10.4611      0.00000
     22      11.1329      0.00000
     23      12.0900      0.00000
     24      12.4474      0.00000
     25      12.8897      0.00000
     26      12.9487      0.00000
     27      14.2264      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0193      2.00000
      2     -18.9646      2.00000
      3     -15.2103      2.00000
      4     -15.1447      2.00000
      5     -11.8053      2.00000
      6     -11.7240      2.00000
      7      -6.6956      2.00000
      8      -6.6558      2.00000
      9      -6.1857      2.00000
     10      -5.5818      2.00000
     11      -4.9999      2.00000
     12      -4.5821      2.00000
     13      -3.0700      2.00000
     14      -3.0656      2.00000
     15      -2.8951      2.00000
     16      -2.7925      2.00000
     17       0.8404      2.00000
     18       1.5797      2.00000
     19       1.5986      2.00000
     20       2.5040      2.00000
     21      10.8850      0.00000
     22      11.8006      0.00000
     23      11.8044      0.00000
     24      12.0037      0.00000
     25      13.4845      0.00000
     26      13.6144      0.00000
     27      13.8424      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3556      2.00000
      2     -16.8833      2.00000
      3     -15.7642      2.00000
      4     -15.1684      2.00000
      5     -11.1268      2.00000
      6     -10.5371      2.00000
      7      -9.4921      2.00000
      8      -7.0633      2.00000
      9      -6.5360      2.00000
     10      -4.9974      2.00000
     11      -4.8283      2.00000
     12      -4.3255      2.00000
     13      -4.1074      2.00000
     14      -3.6479      2.00000
     15      -2.8896      2.00000
     16      -2.0588      2.00000
     17       1.6369      2.00000
     18       1.6385      2.00000
     19       2.3190      2.00000
     20       2.6830      2.00000
     21      10.6540      0.00000
     22      11.9122      0.00000
     23      12.2387      0.00000
     24      12.3557      0.00000
     25      13.2050      0.00000
     26      13.2377      0.00000
     27      13.7323      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4036      2.00000
      2     -17.7512      2.00000
      3     -14.8865      2.00000
      4     -14.2152      2.00000
      5     -11.5432      2.00000
      6     -11.2218      2.00000
      7      -7.8126      2.00000
      8      -7.5288      2.00000
      9      -7.3824      2.00000
     10      -6.6474      2.00000
     11      -4.9104      2.00000
     12      -4.0153      2.00000
     13      -3.7849      2.00000
     14      -3.0945      2.00000
     15      -2.8802      2.00000
     16      -1.2828      2.00000
     17       0.7099      2.00000
     18       1.9405      2.00000
     19       2.1392      2.00000
     20       3.1335      2.00000
     21      10.2252      0.00000
     22      10.8949      0.00000
     23      11.4082      0.00000
     24      11.8268      0.00000
     25      12.3721      0.00000
     26      13.1807      0.00000
     27      14.3664      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9422      2.00000
      2     -17.3530      2.00000
      3     -16.5989      2.00000
      4     -14.7491      2.00000
      5     -11.6215      2.00000
      6      -9.6057      2.00000
      7      -8.9786      2.00000
      8      -6.6598      2.00000
      9      -6.6472      2.00000
     10      -5.6645      2.00000
     11      -5.5454      2.00000
     12      -3.7404      2.00000
     13      -3.7122      2.00000
     14      -2.8937      2.00000
     15      -2.8257      2.00000
     16      -1.7851      2.00000
     17       0.6092      2.00000
     18       1.2609      2.00000
     19       1.7635      2.00000
     20       2.8036      2.00000
     21      10.4610      0.00000
     22      11.4469      0.00000
     23      11.6272      0.00000
     24      12.1620      0.00000
     25      13.0599      0.00000
     26      13.2144      0.00000
     27      13.9683      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6603      2.00000
      2     -18.6216      2.00000
      3     -16.1947      2.00000
      4     -16.1517      2.00000
      5     -10.8222      2.00000
      6     -10.6791      2.00000
      7      -7.5923      2.00000
      8      -7.4305      2.00000
      9      -5.4150      2.00000
     10      -5.1215      2.00000
     11      -4.5490      2.00000
     12      -4.3614      2.00000
     13      -3.1026      2.00000
     14      -3.0626      2.00000
     15      -2.9653      2.00000
     16      -2.8145      2.00000
     17       0.8304      2.00000
     18       1.2018      2.00000
     19       1.2742      2.00000
     20       1.9235      2.00000
     21      11.1554      0.00000
     22      11.2553      0.00000
     23      11.9141      0.00000
     24      12.2569      0.00000
     25      13.1926      0.00000
     26      13.6770      0.00000
     27      14.2345      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9722      2.00000
      2     -17.3160      2.00000
      3     -16.5758      2.00000
      4     -14.7463      2.00000
      5     -11.5444      2.00000
      6      -9.6687      2.00000
      7      -9.0389      2.00000
      8      -6.9296      2.00000
      9      -6.4170      2.00000
     10      -5.6855      2.00000
     11      -5.4574      2.00000
     12      -3.8742      2.00000
     13      -3.7216      2.00000
     14      -3.0631      2.00000
     15      -2.7985      2.00000
     16      -1.8378      2.00000
     17       0.9656      2.00000
     18       1.5710      2.00000
     19       1.7185      2.00000
     20       2.5161      2.00000
     21      10.2847      0.00000
     22      11.4014      0.00000
     23      12.0583      0.00000
     24      12.6773      0.00000
     25      12.8899      0.00000
     26      13.4845      0.00000
     27      13.9095      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3921      2.00000
      2     -19.3280      2.00000
      3     -14.1923      2.00000
      4     -14.1791      2.00000
      5     -11.5969      2.00000
      6     -11.4329      2.00000
      7      -8.2954      2.00000
      8      -8.0654      2.00000
      9      -6.1135      2.00000
     10      -5.9875      2.00000
     11      -4.9769      2.00000
     12      -4.7630      2.00000
     13      -3.8060      2.00000
     14      -3.1233      2.00000
     15      -1.9908      2.00000
     16      -1.6488      2.00000
     17       1.2638      2.00000
     18       1.3100      2.00000
     19       1.8118      2.00000
     20       2.5878      2.00000
     21      10.2801      0.00000
     22      11.6235      0.00000
     23      11.8507      0.00000
     24      12.3750      0.00000
     25      12.5035      0.00000
     26      13.3760      0.00000
     27      14.0667      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9470      2.00000
      2     -18.8914      2.00000
      3     -15.7036      2.00000
      4     -15.6671      2.00000
      5     -10.6603      2.00000
      6     -10.4651      2.00000
      7      -7.3829      2.00000
      8      -7.2719      2.00000
      9      -6.6860      2.00000
     10      -6.5993      2.00000
     11      -4.5677      2.00000
     12      -4.3335      2.00000
     13      -3.5547      2.00000
     14      -2.9699      2.00000
     15      -2.0184      2.00000
     16      -1.9687      2.00000
     17       0.8077      2.00000
     18       1.0468      2.00000
     19       1.4481      2.00000
     20       2.0930      2.00000
     21      10.6915      0.00000
     22      11.2450      0.00000
     23      11.6829      0.00000
     24      12.5506      0.00000
     25      13.1080      0.00000
     26      13.5561      0.00000
     27      14.1376      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6550      2.00000
      2     -17.6548      2.00000
      3     -17.6117      2.00000
      4     -17.6115      2.00000
      5      -9.1255      2.00000
      6      -9.1251      2.00000
      7      -9.0690      2.00000
      8      -9.0688      2.00000
      9      -4.3087      2.00000
     10      -4.3086      2.00000
     11      -4.1572      2.00000
     12      -4.1571      2.00000
     13      -3.1698      2.00000
     14      -3.1695      2.00000
     15      -3.1483      2.00000
     16      -3.1480      2.00000
     17       0.7612      2.00000
     18       0.7615      2.00000
     19       1.0294      2.00000
     20       1.0299      2.00000
     21      11.7939      0.00000
     22      11.7943      0.00000
     23      12.1726      0.00000
     24      12.1730      0.00000
     25      13.3913      0.00000
     26      13.3916      0.00000
     27      13.5403      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9469      2.00000
      2     -18.8915      2.00000
      3     -15.7036      2.00000
      4     -15.6672      2.00000
      5     -10.6601      2.00000
      6     -10.4651      2.00000
      7      -7.3832      2.00000
      8      -7.2718      2.00000
      9      -6.6858      2.00000
     10      -6.5994      2.00000
     11      -4.5680      2.00000
     12      -4.3332      2.00000
     13      -3.5548      2.00000
     14      -2.9701      2.00000
     15      -2.0187      2.00000
     16      -1.9684      2.00000
     17       0.8076      2.00000
     18       1.0468      2.00000
     19       1.4485      2.00000
     20       2.0928      2.00000
     21      10.6918      0.00000
     22      11.2450      0.00000
     23      11.6830      0.00000
     24      12.5505      0.00000
     25      13.1082      0.00000
     26      13.5559      0.00000
     27      14.1357      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4471      2.00000
      2     -17.6958      2.00000
      3     -14.8610      2.00000
      4     -14.1514      2.00000
      5     -11.5689      2.00000
      6     -11.1473      2.00000
      7      -7.8294      2.00000
      8      -7.6323      2.00000
      9      -7.5224      2.00000
     10      -6.4613      2.00000
     11      -5.4729      2.00000
     12      -3.9591      2.00000
     13      -3.8174      2.00000
     14      -2.9821      2.00000
     15      -2.8909      2.00000
     16      -1.3334      2.00000
     17       1.0291      2.00000
     18       2.0447      2.00000
     19       2.5528      2.00000
     20       2.7761      2.00000
     21       9.8140      0.00000
     22      11.1895      0.00000
     23      12.0309      0.00000
     24      12.3632      0.00000
     25      12.6650      0.00000
     26      13.2848      0.00000
     27      13.6513      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9728      2.00000
      2     -17.3151      2.00000
      3     -16.5772      2.00000
      4     -14.7449      2.00000
      5     -11.5407      2.00000
      6      -9.6708      2.00000
      7      -9.0321      2.00000
      8      -6.9351      2.00000
      9      -6.4143      2.00000
     10      -5.6972      2.00000
     11      -5.4567      2.00000
     12      -3.8781      2.00000
     13      -3.7134      2.00000
     14      -3.0672      2.00000
     15      -2.7992      2.00000
     16      -1.8416      2.00000
     17       0.9734      2.00000
     18       1.5675      2.00000
     19       1.7019      2.00000
     20       2.5336      2.00000
     21      10.2796      0.00000
     22      11.4103      0.00000
     23      12.0650      0.00000
     24      12.6864      0.00000
     25      12.9038      0.00000
     26      13.4614      0.00000
     27      13.9095      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6610      2.00000
      2     -18.6225      2.00000
      3     -16.1934      2.00000
      4     -16.1509      2.00000
      5     -10.8183      2.00000
      6     -10.6747      2.00000
      7      -7.5997      2.00000
      8      -7.4389      2.00000
      9      -5.4076      2.00000
     10      -5.1086      2.00000
     11      -4.5560      2.00000
     12      -4.3633      2.00000
     13      -3.1036      2.00000
     14      -3.0644      2.00000
     15      -2.9707      2.00000
     16      -2.8220      2.00000
     17       0.8225      2.00000
     18       1.2058      2.00000
     19       1.2742      2.00000
     20       1.9356      2.00000
     21      11.1623      0.00000
     22      11.2524      0.00000
     23      11.9095      0.00000
     24      12.2507      0.00000
     25      13.2095      0.00000
     26      13.6734      0.00000
     27      14.2323      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0019      2.00000
      2     -17.2788      2.00000
      3     -16.5538      2.00000
      4     -14.7433      2.00000
      5     -11.4594      2.00000
      6      -9.7359      2.00000
      7      -9.0876      2.00000
      8      -7.0768      2.00000
      9      -6.2521      2.00000
     10      -5.7629      2.00000
     11      -5.3891      2.00000
     12      -3.9654      2.00000
     13      -3.7470      2.00000
     14      -3.2478      2.00000
     15      -2.7927      2.00000
     16      -1.8894      2.00000
     17       1.3729      2.00000
     18       1.6738      2.00000
     19       2.0199      2.00000
     20       2.1273      2.00000
     21      10.0090      0.00000
     22      11.8077      0.00000
     23      11.9687      0.00000
     24      12.9421      0.00000
     25      12.9941      0.00000
     26      13.6296      0.00000
     27      13.9278      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7604      2.00000
      2     -16.2077      2.00000
      3     -15.3849      2.00000
      4     -15.1791      2.00000
      5     -11.6751      2.00000
      6      -9.8178      2.00000
      7      -9.4901      2.00000
      8      -7.7548      2.00000
      9      -6.3783      2.00000
     10      -6.1147      2.00000
     11      -5.2427      2.00000
     12      -5.0371      2.00000
     13      -3.5732      2.00000
     14      -3.4210      2.00000
     15      -2.3330      2.00000
     16      -1.4523      2.00000
     17       0.7900      2.00000
     18       2.1871      2.00000
     19       2.4046      2.00000
     20       3.3788      2.00000
     21      10.2918      0.00000
     22      10.5208      0.00000
     23      10.8407      0.00000
     24      11.3530      0.00000
     25      11.9172      0.00000
     26      12.8306      0.00000
     27      15.4529      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3135      2.00000
      2     -16.9160      2.00000
      3     -15.8612      2.00000
      4     -15.1832      2.00000
      5     -11.0377      2.00000
      6     -10.5993      2.00000
      7      -9.4636      2.00000
      8      -7.3732      2.00000
      9      -6.1196      2.00000
     10      -4.8720      2.00000
     11      -4.7257      2.00000
     12      -4.2387      2.00000
     13      -3.9224      2.00000
     14      -3.8079      2.00000
     15      -2.9555      2.00000
     16      -1.7940      2.00000
     17       1.0592      2.00000
     18       1.6521      2.00000
     19       1.7887      2.00000
     20       3.0791      2.00000
     21      10.4546      0.00000
     22      11.1285      0.00000
     23      12.0840      0.00000
     24      12.4389      0.00000
     25      12.8831      0.00000
     26      12.9476      0.00000
     27      14.2077      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.9919      2.00000
      2     -18.9915      2.00000
      3     -15.1778      2.00000
      4     -15.1775      2.00000
      5     -11.7683      2.00000
      6     -11.7675      2.00000
      7      -6.6827      2.00000
      8      -6.6822      2.00000
      9      -5.9271      2.00000
     10      -5.9269      2.00000
     11      -4.7416      2.00000
     12      -4.7413      2.00000
     13      -3.0591      2.00000
     14      -3.0589      2.00000
     15      -2.8452      2.00000
     16      -2.8451      2.00000
     17       1.1428      2.00000
     18       1.1440      2.00000
     19       2.0878      2.00000
     20       2.0879      2.00000
     21      11.4497      0.00000
     22      11.4506      0.00000
     23      11.8577      0.00000
     24      11.8585      0.00000
     25      13.5680      0.00000
     26      13.5683      0.00000
     27      13.9928      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4036      2.00000
      2     -17.7512      2.00000
      3     -14.8865      2.00000
      4     -14.2152      2.00000
      5     -11.5432      2.00000
      6     -11.2219      2.00000
      7      -7.8126      2.00000
      8      -7.5289      2.00000
      9      -7.3823      2.00000
     10      -6.6474      2.00000
     11      -4.9102      2.00000
     12      -4.0152      2.00000
     13      -3.7850      2.00000
     14      -3.0944      2.00000
     15      -2.8801      2.00000
     16      -1.2828      2.00000
     17       0.7100      2.00000
     18       1.9404      2.00000
     19       2.1392      2.00000
     20       3.1333      2.00000
     21      10.2252      0.00000
     22      10.8946      0.00000
     23      11.4083      0.00000
     24      11.8272      0.00000
     25      12.3717      0.00000
     26      13.1807      0.00000
     27      14.3654      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9722      2.00000
      2     -17.3160      2.00000
      3     -16.5759      2.00000
      4     -14.7461      2.00000
      5     -11.5445      2.00000
      6      -9.6686      2.00000
      7      -9.0391      2.00000
      8      -6.9298      2.00000
      9      -6.4171      2.00000
     10      -5.6854      2.00000
     11      -5.4571      2.00000
     12      -3.8738      2.00000
     13      -3.7217      2.00000
     14      -3.0630      2.00000
     15      -2.7986      2.00000
     16      -1.8379      2.00000
     17       0.9657      2.00000
     18       1.5711      2.00000
     19       1.7183      2.00000
     20       2.5160      2.00000
     21      10.2846      0.00000
     22      11.4013      0.00000
     23      12.0585      0.00000
     24      12.6776      0.00000
     25      12.8899      0.00000
     26      13.4840      0.00000
     27      13.9095      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6602      2.00000
      2     -18.6217      2.00000
      3     -16.1945      2.00000
      4     -16.1519      2.00000
      5     -10.8223      2.00000
      6     -10.6790      2.00000
      7      -7.5923      2.00000
      8      -7.4306      2.00000
      9      -5.4151      2.00000
     10      -5.1214      2.00000
     11      -4.5491      2.00000
     12      -4.3613      2.00000
     13      -3.1025      2.00000
     14      -3.0625      2.00000
     15      -2.9653      2.00000
     16      -2.8146      2.00000
     17       0.8306      2.00000
     18       1.2022      2.00000
     19       1.2738      2.00000
     20       1.9235      2.00000
     21      11.1552      0.00000
     22      11.2554      0.00000
     23      11.9139      0.00000
     24      12.2573      0.00000
     25      13.1928      0.00000
     26      13.6770      0.00000
     27      14.2349      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9422      2.00000
      2     -17.3529      2.00000
      3     -16.5988      2.00000
      4     -14.7493      2.00000
      5     -11.6214      2.00000
      6      -9.6058      2.00000
      7      -8.9783      2.00000
      8      -6.6596      2.00000
      9      -6.6473      2.00000
     10      -5.6646      2.00000
     11      -5.5455      2.00000
     12      -3.7405      2.00000
     13      -3.7121      2.00000
     14      -2.8938      2.00000
     15      -2.8256      2.00000
     16      -1.7849      2.00000
     17       0.6095      2.00000
     18       1.2609      2.00000
     19       1.7635      2.00000
     20       2.8034      2.00000
     21      10.4612      0.00000
     22      11.4464      0.00000
     23      11.6273      0.00000
     24      12.1621      0.00000
     25      13.0595      0.00000
     26      13.2144      0.00000
     27      13.9685      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3849      2.00000
      2     -19.3355      2.00000
      3     -14.1976      2.00000
      4     -14.1729      2.00000
      5     -11.5270      2.00000
      6     -11.5033      2.00000
      7      -8.2838      2.00000
      8      -8.0976      2.00000
      9      -6.1391      2.00000
     10      -5.9251      2.00000
     11      -4.9217      2.00000
     12      -4.8553      2.00000
     13      -3.7602      2.00000
     14      -3.1174      2.00000
     15      -1.9407      2.00000
     16      -1.7162      2.00000
     17       1.0673      2.00000
     18       1.3773      2.00000
     19       2.0642      2.00000
     20       2.4213      2.00000
     21      10.3497      0.00000
     22      11.4278      0.00000
     23      12.1330      0.00000
     24      12.2702      0.00000
     25      12.7756      0.00000
     26      13.0948      0.00000
     27      14.3361      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9468      2.00000
      2     -18.8916      2.00000
      3     -15.7038      2.00000
      4     -15.6670      2.00000
      5     -10.6574      2.00000
      6     -10.4682      2.00000
      7      -7.3880      2.00000
      8      -7.2667      2.00000
      9      -6.6866      2.00000
     10      -6.5982      2.00000
     11      -4.5654      2.00000
     12      -4.3387      2.00000
     13      -3.5484      2.00000
     14      -2.9731      2.00000
     15      -2.0208      2.00000
     16      -1.9665      2.00000
     17       0.8128      2.00000
     18       1.0398      2.00000
     19       1.4412      2.00000
     20       2.1018      2.00000
     21      10.6926      0.00000
     22      11.2398      0.00000
     23      11.6897      0.00000
     24      12.5479      0.00000
     25      13.1148      0.00000
     26      13.5518      0.00000
     27      14.1307      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6611      2.00000
      2     -17.6603      2.00000
      3     -17.6056      2.00000
      4     -17.6056      2.00000
      5      -9.2415      2.00000
      6      -9.2345      2.00000
      7      -8.9521      2.00000
      8      -8.9460      2.00000
      9      -4.3135      2.00000
     10      -4.3085      2.00000
     11      -4.1610      2.00000
     12      -4.1579      2.00000
     13      -3.1996      2.00000
     14      -3.1871      2.00000
     15      -3.1340      2.00000
     16      -3.1214      2.00000
     17       0.4944      2.00000
     18       0.5013      2.00000
     19       1.3214      2.00000
     20       1.3266      2.00000
     21      11.6921      0.00000
     22      11.7019      0.00000
     23      12.1680      0.00000
     24      12.1716      0.00000
     25      13.2056      0.00000
     26      13.2296      0.00000
     27      13.6715      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.601  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.943  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.749   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.743   0.001
 -0.002  -0.003   0.001  -0.000  -3.948  -0.002   0.001   7.751
  0.008   0.010   7.749   0.003  -0.002 -17.319  -0.007   0.003
 -0.017  -0.022   0.003   7.743   0.001  -0.007 -17.305  -0.004
  0.006   0.008  -0.002   0.001   7.751   0.003  -0.004 -17.322
 total augmentation occupancy for first ion, spin component:           1
  7.309  -3.231  -0.094   0.083  -0.007  -0.025   0.032  -0.007
 -3.231   1.523   0.097  -0.135   0.035   0.017  -0.024   0.006
 -0.094   0.097   1.526  -0.077   0.011   0.139   0.004  -0.003
  0.083  -0.135  -0.077   1.626  -0.056   0.004   0.130   0.002
 -0.007   0.035   0.011  -0.056   1.492  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  150.3638: real time  150.7500
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.1170: real time    0.1173
    FORCOR:  cpu time    0.0982: real time    0.0985
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96839

 E6    (eV) :    -1.0408
 E8    (eV) :    -0.9276
 % E8        : 47.13
    FORVDW:  cpu time    0.1453: real time    0.1459

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.21451    91.21451    91.21451
  Ewald     172.52197    -3.48355 -1264.10102    -0.00681     0.04277    -1.29247
  Hartree   581.24764   480.69150  -345.81415    -0.00086     0.02364    -0.80983
  E(xc)    -131.26965  -131.47219  -132.23754    -0.00007     0.00009    -0.00025
  Local   -1278.62982 -1011.58875  1034.85448     0.00617    -0.06405     2.04602
  n-local   -71.42725   -74.54462   -82.99333    -0.00019     0.00017    -0.01126
  augment     2.50148     2.90544     4.27958     0.00005    -0.00011     0.00150
  Kinetic   672.87641   685.48204   734.15358     0.00262    -0.00251     0.05980
  Fock      -37.05317   -37.22530   -37.46449     0.00001    -0.00002     0.00014
  vdW        -1.97686    -2.00888    -1.89461     0.00000    -0.00001    -0.00029
  -------------------------------------------------------------------------------------
  Total       0.00525    -0.02981    -0.00299     0.00093    -0.00003    -0.00664
  in kB       0.10764    -0.61163    -0.06132     0.01908    -0.00060    -0.13619
  external pressure =       -0.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.10
      direct lattice vectors                 reciprocal lattice vectors
     3.985055557  0.000043739 -0.003414371     0.251029844  0.000005793  0.107743123
    -0.000128366  4.288369844  0.000068500     0.000091167  0.233187098  0.109392474
    -1.962068878 -2.143821167  4.571523923     0.000187487 -0.000003490  0.218824269

  length of vectors
     3.985057020  4.288369846  5.417057731     0.273174968  0.257571241  0.218824350


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.656E+01 -.350E+02 0.115E+03   0.835E+01 0.375E+02 -.120E+03   -.171E+01 -.243E+01 0.490E+01
   -.682E+01 0.350E+02 -.115E+03   0.862E+01 -.375E+02 0.120E+03   -.172E+01 0.243E+01 -.489E+01
   -.680E+01 -.350E+02 -.115E+03   0.860E+01 0.375E+02 0.120E+03   -.172E+01 -.243E+01 -.489E+01
   -.658E+01 0.350E+02 0.115E+03   0.837E+01 -.375E+02 -.120E+03   -.171E+01 0.243E+01 0.490E+01
   -.974E+01 -.238E+02 0.605E+02   0.113E+02 0.262E+02 -.661E+02   -.155E+01 -.229E+01 0.540E+01
   -.991E+01 0.238E+02 -.605E+02   0.115E+02 -.262E+02 0.661E+02   -.156E+01 0.229E+01 -.540E+01
   -.992E+01 -.238E+02 -.605E+02   0.115E+02 0.262E+02 0.661E+02   -.156E+01 -.229E+01 -.540E+01
   -.974E+01 0.238E+02 0.605E+02   0.114E+02 -.262E+02 -.661E+02   -.155E+01 0.229E+01 0.540E+01
   0.124E+02 -.395E+02 0.126E+03   -.200E+02 0.505E+02 -.143E+03   0.710E+01 -.102E+02 0.162E+02
   0.122E+02 0.395E+02 -.126E+03   -.198E+02 -.504E+02 0.143E+03   0.708E+01 0.102E+02 -.162E+02
   0.122E+02 -.395E+02 -.126E+03   -.198E+02 0.504E+02 0.143E+03   0.708E+01 -.102E+02 -.162E+02
   0.124E+02 0.395E+02 0.126E+03   -.200E+02 -.504E+02 -.143E+03   0.710E+01 0.102E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.170E+02 0.543E-03 0.111E-02   -.142E-13 0.000E+00 -.284E-13   0.153E+02 0.915E-03 -.574E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.33935      1.71486      4.09348         0.002364     -0.002439      0.003966
      0.30996      0.32744      0.72109         0.005005      0.001665     -0.000515
      2.30250      1.71444      0.71944         0.004828     -0.002117     -0.000613
     -1.65313      0.32779      4.09532         0.002957      0.002922      0.004415
      0.62428      2.12528      3.12582        -0.001903      0.002608     -0.001860
      0.59704     -0.08306      1.68828         0.000495     -0.001900      0.000148
      2.58984      2.12466      1.68666        -0.000395      0.002172      0.000171
      2.61698     -0.08281      3.12438        -0.002179     -0.002497     -0.002091
     -1.12283      1.66931      4.18308        -0.001839     -0.006441     -0.001972
      2.83275      0.37301      0.63050        -0.003519      0.006130      0.000779
      0.84020      1.66895      0.63254        -0.003949     -0.005931     -0.000355
      0.86975      0.37339      4.18142        -0.001866      0.005829     -0.002073
 -----------------------------------------------------------------------------------
    total drift:                                0.008851      0.001449     -0.000237


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09367150 eV

  energy  without entropy=      -97.09367150  energy(sigma->0) =      -97.09367150
  enthalpy is  TOTEN    =       -97.09362276 eV   P V=        0.00004874

 d Force =-0.3155143E-06[-0.446E-06,-0.185E-06]  d Energy = 0.6977083E-07-0.385E-06
 d Force = 0.9538845E-02[ 0.954E-02, 0.954E-02]  d Ewald  = 0.1869507E-01-0.916E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1023: real time    0.1026


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0112
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0151: real time    0.0152
    CHARGE:  cpu time    0.0694: real time    0.0696
 writing wavefunctions
     LOOP+:  cpu time  447.0512: real time  448.2499


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.0971
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   98.9441: real time   99.2012
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   99.1190: real time   99.3771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3229299E-04  (-0.4161298E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.21304490
  Ewald energy   TEWEN  =     -1095.04528775
  -Hartree energ DENC   =      -716.12279980
  -exchange      EXHF   =        92.48278091
  -V(xc)+E(xc)   XCENC  =       120.80388660
  PAW double counting   =      3693.71613918    -3703.41730495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.80363486
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12531615 eV

  energy without entropy =      -95.12531615  energy(sigma->0) =      -95.12531615
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.8518: real time   99.1154
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   98.3452: real time   98.6142
    CHARGE:  cpu time    0.0695: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time  197.3681: real time  197.9012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3104340E-06  (-0.1410896E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436357 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.21304490
  Ewald energy   TEWEN  =     -1095.04528775
  -Hartree energ DENC   =      -716.13351886
  -exchange      EXHF   =        92.48321163
  -V(xc)+E(xc)   XCENC  =       120.80427761
  PAW double counting   =      3693.68482780    -3703.38608228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.79351674
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12531646 eV

  energy without entropy =      -95.12531646  energy(sigma->0) =      -95.12531646
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8738


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8805       2 -48.8810       3 -48.8808       4 -48.8807       5 -30.2286
       6 -30.2276       7 -30.2276       8 -30.2289       9 -60.7268      10 -60.7265
      11 -60.7267      12 -60.7266
 
 
 
 E-fermi :   3.4664     XC(G=0):  -8.4638     alpha+bet :-10.9975


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8218      2.00000
      2     -16.0546      2.00000
      3     -15.3468      2.00000
      4     -15.1409      2.00000
      5     -11.6751      2.00000
      6      -9.9341      2.00000
      7      -9.1929      2.00000
      8      -7.5219      2.00000
      9      -7.1656      2.00000
     10      -6.1893      2.00000
     11      -5.5212      2.00000
     12      -4.8280      2.00000
     13      -4.2491      2.00000
     14      -3.4900      2.00000
     15      -2.1460      2.00000
     16      -1.3430      2.00000
     17       1.3484      2.00000
     18       2.1772      2.00000
     19       3.0275      2.00000
     20       3.1342      2.00000
     21      10.4337      0.00000
     22      11.0817      0.00000
     23      11.2751      0.00000
     24      12.4055      0.00000
     25      12.9491      0.00000
     26      12.9542      0.00000
     27      14.3098      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3563      2.00000
      2     -16.8846      2.00000
      3     -15.7636      2.00000
      4     -15.1679      2.00000
      5     -11.1240      2.00000
      6     -10.5347      2.00000
      7      -9.4927      2.00000
      8      -7.0573      2.00000
      9      -6.5456      2.00000
     10      -5.0089      2.00000
     11      -4.8222      2.00000
     12      -4.3326      2.00000
     13      -4.1030      2.00000
     14      -3.6474      2.00000
     15      -2.8920      2.00000
     16      -2.0609      2.00000
     17       1.6352      2.00000
     18       1.6412      2.00000
     19       2.3035      2.00000
     20       2.6969      2.00000
     21      10.6539      0.00000
     22      11.9281      0.00000
     23      12.2577      0.00000
     24      12.3532      0.00000
     25      13.2068      0.00000
     26      13.2471      0.00000
     27      13.7516      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -18.9933      2.00000
      2     -18.9929      2.00000
      3     -15.1763      2.00000
      4     -15.1760      2.00000
      5     -11.7646      2.00000
      6     -11.7638      2.00000
      7      -6.6951      2.00000
      8      -6.6947      2.00000
      9      -5.9123      2.00000
     10      -5.9122      2.00000
     11      -4.7493      2.00000
     12      -4.7491      2.00000
     13      -3.0695      2.00000
     14      -3.0693      2.00000
     15      -2.8435      2.00000
     16      -2.8434      2.00000
     17       1.1285      2.00000
     18       1.1298      2.00000
     19       2.1041      2.00000
     20       2.1043      2.00000
     21      11.4684      0.00000
     22      11.4690      0.00000
     23      11.8601      0.00000
     24      11.8606      0.00000
     25      13.5773      0.00000
     26      13.5774      0.00000
     27      14.0014      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4473      2.00000
      2     -17.6961      2.00000
      3     -14.8613      2.00000
      4     -14.1516      2.00000
      5     -11.5690      2.00000
      6     -11.1476      2.00000
      7      -7.8295      2.00000
      8      -7.6325      2.00000
      9      -7.5228      2.00000
     10      -6.4614      2.00000
     11      -5.4733      2.00000
     12      -3.9595      2.00000
     13      -3.8175      2.00000
     14      -2.9823      2.00000
     15      -2.8914      2.00000
     16      -1.3336      2.00000
     17       1.0287      2.00000
     18       2.0447      2.00000
     19       2.5527      2.00000
     20       2.7761      2.00000
     21       9.8137      0.00000
     22      11.1892      0.00000
     23      12.0304      0.00000
     24      12.3634      0.00000
     25      12.6645      0.00000
     26      13.2857      0.00000
     27      13.6510      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9730      2.00000
      2     -17.3155      2.00000
      3     -16.5776      2.00000
      4     -14.7449      2.00000
      5     -11.5409      2.00000
      6      -9.6708      2.00000
      7      -9.0326      2.00000
      8      -6.9355      2.00000
      9      -6.4144      2.00000
     10      -5.6974      2.00000
     11      -5.4570      2.00000
     12      -3.8782      2.00000
     13      -3.7137      2.00000
     14      -3.0679      2.00000
     15      -2.7992      2.00000
     16      -1.8420      2.00000
     17       0.9727      2.00000
     18       1.5676      2.00000
     19       1.7016      2.00000
     20       2.5338      2.00000
     21      10.2792      0.00000
     22      11.4103      0.00000
     23      12.0646      0.00000
     24      12.6860      0.00000
     25      12.9037      0.00000
     26      13.4616      0.00000
     27      13.9099      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6613      2.00000
      2     -18.6227      2.00000
      3     -16.1939      2.00000
      4     -16.1510      2.00000
      5     -10.8183      2.00000
      6     -10.6752      2.00000
      7      -7.6001      2.00000
      8      -7.4388      2.00000
      9      -5.4076      2.00000
     10      -5.1091      2.00000
     11      -4.5562      2.00000
     12      -4.3638      2.00000
     13      -3.1039      2.00000
     14      -3.0647      2.00000
     15      -2.9710      2.00000
     16      -2.8220      2.00000
     17       0.8222      2.00000
     18       1.2056      2.00000
     19       1.2738      2.00000
     20       1.9360      2.00000
     21      11.1621      0.00000
     22      11.2522      0.00000
     23      11.9095      0.00000
     24      12.2499      0.00000
     25      13.2087      0.00000
     26      13.6728      0.00000
     27      14.2324      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0022      2.00000
      2     -17.2790      2.00000
      3     -16.5540      2.00000
      4     -14.7438      2.00000
      5     -11.4596      2.00000
      6      -9.7363      2.00000
      7      -9.0876      2.00000
      8      -7.0767      2.00000
      9      -6.2523      2.00000
     10      -5.7633      2.00000
     11      -5.3896      2.00000
     12      -3.9661      2.00000
     13      -3.7471      2.00000
     14      -3.2478      2.00000
     15      -2.7929      2.00000
     16      -1.8896      2.00000
     17       1.3730      2.00000
     18       1.6735      2.00000
     19       2.0196      2.00000
     20       2.1273      2.00000
     21      10.0089      0.00000
     22      11.8072      0.00000
     23      11.9685      0.00000
     24      12.9417      0.00000
     25      12.9935      0.00000
     26      13.6294      0.00000
     27      13.9274      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3850      2.00000
      2     -19.3359      2.00000
      3     -14.1978      2.00000
      4     -14.1733      2.00000
      5     -11.5274      2.00000
      6     -11.5031      2.00000
      7      -8.2836      2.00000
      8      -8.0981      2.00000
      9      -6.1397      2.00000
     10      -5.9255      2.00000
     11      -4.9220      2.00000
     12      -4.8555      2.00000
     13      -3.7607      2.00000
     14      -3.1174      2.00000
     15      -1.9417      2.00000
     16      -1.7160      2.00000
     17       1.0667      2.00000
     18       1.3773      2.00000
     19       2.0645      2.00000
     20       2.4211      2.00000
     21      10.3496      0.00000
     22      11.4280      0.00000
     23      12.1327      0.00000
     24      12.2696      0.00000
     25      12.7749      0.00000
     26      13.0952      0.00000
     27      14.3366      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9470      2.00000
      2     -18.8919      2.00000
      3     -15.7042      2.00000
      4     -15.6671      2.00000
      5     -10.6577      2.00000
      6     -10.4682      2.00000
      7      -7.3884      2.00000
      8      -7.2668      2.00000
      9      -6.6871      2.00000
     10      -6.5984      2.00000
     11      -4.5655      2.00000
     12      -4.3392      2.00000
     13      -3.5490      2.00000
     14      -2.9731      2.00000
     15      -2.0213      2.00000
     16      -1.9665      2.00000
     17       0.8121      2.00000
     18       1.0398      2.00000
     19       1.4410      2.00000
     20       2.1021      2.00000
     21      10.6923      0.00000
     22      11.2396      0.00000
     23      11.6892      0.00000
     24      12.5474      0.00000
     25      13.1142      0.00000
     26      13.5521      0.00000
     27      14.1302      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6614      2.00000
      2     -17.6607      2.00000
      3     -17.6059      2.00000
      4     -17.6056      2.00000
      5      -9.2419      2.00000
      6      -9.2343      2.00000
      7      -8.9525      2.00000
      8      -8.9461      2.00000
      9      -4.3139      2.00000
     10      -4.3091      2.00000
     11      -4.1612      2.00000
     12      -4.1579      2.00000
     13      -3.1997      2.00000
     14      -3.1874      2.00000
     15      -3.1342      2.00000
     16      -3.1218      2.00000
     17       0.4938      2.00000
     18       0.5008      2.00000
     19       1.3216      2.00000
     20       1.3271      2.00000
     21      11.6919      0.00000
     22      11.7013      0.00000
     23      12.1674      0.00000
     24      12.1715      0.00000
     25      13.2051      0.00000
     26      13.2295      0.00000
     27      13.6632      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7916      2.00000
      2     -16.1313      2.00000
      3     -15.3660      2.00000
      4     -15.1603      2.00000
      5     -11.6750      2.00000
      6      -9.8764      2.00000
      7      -9.3537      2.00000
      8      -7.6925      2.00000
      9      -6.7204      2.00000
     10      -6.1529      2.00000
     11      -5.2963      2.00000
     12      -5.0693      2.00000
     13      -3.8566      2.00000
     14      -3.4585      2.00000
     15      -2.2167      2.00000
     16      -1.3954      2.00000
     17       1.0447      2.00000
     18       2.1293      2.00000
     19       2.6164      2.00000
     20       3.4194      2.00000
     21      10.4535      0.00000
     22      10.7745      0.00000
     23      11.1568      0.00000
     24      11.4067      0.00000
     25      12.4708      0.00000
     26      12.9073      0.00000
     27      15.0874      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3142      2.00000
      2     -16.9173      2.00000
      3     -15.8605      2.00000
      4     -15.1828      2.00000
      5     -11.0348      2.00000
      6     -10.5970      2.00000
      7      -9.4642      2.00000
      8      -7.3716      2.00000
      9      -6.1247      2.00000
     10      -4.8783      2.00000
     11      -4.7278      2.00000
     12      -4.2473      2.00000
     13      -3.9141      2.00000
     14      -3.8058      2.00000
     15      -2.9585      2.00000
     16      -1.7960      2.00000
     17       1.0636      2.00000
     18       1.6375      2.00000
     19       1.7857      2.00000
     20       3.0923      2.00000
     21      10.4609      0.00000
     22      11.1327      0.00000
     23      12.0898      0.00000
     24      12.4472      0.00000
     25      12.8893      0.00000
     26      12.9484      0.00000
     27      14.2260      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0195      2.00000
      2     -18.9649      2.00000
      3     -15.2106      2.00000
      4     -15.1450      2.00000
      5     -11.8055      2.00000
      6     -11.7243      2.00000
      7      -6.6958      2.00000
      8      -6.6560      2.00000
      9      -6.1858      2.00000
     10      -5.5820      2.00000
     11      -5.0002      2.00000
     12      -4.5825      2.00000
     13      -3.0703      2.00000
     14      -3.0659      2.00000
     15      -2.8954      2.00000
     16      -2.7927      2.00000
     17       0.8403      2.00000
     18       1.5795      2.00000
     19       1.5985      2.00000
     20       2.5038      2.00000
     21      10.8848      0.00000
     22      11.8003      0.00000
     23      11.8041      0.00000
     24      12.0032      0.00000
     25      13.4842      0.00000
     26      13.6141      0.00000
     27      13.8421      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3559      2.00000
      2     -16.8836      2.00000
      3     -15.7647      2.00000
      4     -15.1685      2.00000
      5     -11.1273      2.00000
      6     -10.5372      2.00000
      7      -9.4923      2.00000
      8      -7.0635      2.00000
      9      -6.5361      2.00000
     10      -4.9975      2.00000
     11      -4.8286      2.00000
     12      -4.3258      2.00000
     13      -4.1077      2.00000
     14      -3.6481      2.00000
     15      -2.8900      2.00000
     16      -2.0590      2.00000
     17       1.6367      2.00000
     18       1.6384      2.00000
     19       2.3188      2.00000
     20       2.6829      2.00000
     21      10.6537      0.00000
     22      11.9121      0.00000
     23      12.2383      0.00000
     24      12.3556      0.00000
     25      13.2046      0.00000
     26      13.2374      0.00000
     27      13.7318      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4039      2.00000
      2     -17.7515      2.00000
      3     -14.8868      2.00000
      4     -14.2154      2.00000
      5     -11.5434      2.00000
      6     -11.2222      2.00000
      7      -7.8129      2.00000
      8      -7.5290      2.00000
      9      -7.3826      2.00000
     10      -6.6475      2.00000
     11      -4.9106      2.00000
     12      -4.0154      2.00000
     13      -3.7852      2.00000
     14      -3.0947      2.00000
     15      -2.8805      2.00000
     16      -1.2831      2.00000
     17       0.7098      2.00000
     18       1.9404      2.00000
     19       2.1390      2.00000
     20       3.1333      2.00000
     21      10.2250      0.00000
     22      10.8947      0.00000
     23      11.4080      0.00000
     24      11.8264      0.00000
     25      12.3719      0.00000
     26      13.1802      0.00000
     27      14.3660      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9424      2.00000
      2     -17.3533      2.00000
      3     -16.5992      2.00000
      4     -14.7493      2.00000
      5     -11.6217      2.00000
      6      -9.6059      2.00000
      7      -8.9788      2.00000
      8      -6.6601      2.00000
      9      -6.6474      2.00000
     10      -5.6647      2.00000
     11      -5.5457      2.00000
     12      -3.7406      2.00000
     13      -3.7124      2.00000
     14      -2.8939      2.00000
     15      -2.8260      2.00000
     16      -1.7853      2.00000
     17       0.6090      2.00000
     18       1.2607      2.00000
     19       1.7633      2.00000
     20       2.8035      2.00000
     21      10.4608      0.00000
     22      11.4466      0.00000
     23      11.6269      0.00000
     24      12.1616      0.00000
     25      13.0596      0.00000
     26      13.2141      0.00000
     27      13.9679      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6605      2.00000
      2     -18.6218      2.00000
      3     -16.1949      2.00000
      4     -16.1520      2.00000
      5     -10.8224      2.00000
      6     -10.6794      2.00000
      7      -7.5925      2.00000
      8      -7.4307      2.00000
      9      -5.4152      2.00000
     10      -5.1218      2.00000
     11      -4.5493      2.00000
     12      -4.3617      2.00000
     13      -3.1029      2.00000
     14      -3.0628      2.00000
     15      -2.9655      2.00000
     16      -2.8147      2.00000
     17       0.8303      2.00000
     18       1.2017      2.00000
     19       1.2741      2.00000
     20       1.9234      2.00000
     21      11.1551      0.00000
     22      11.2550      0.00000
     23      11.9137      0.00000
     24      12.2565      0.00000
     25      13.1923      0.00000
     26      13.6767      0.00000
     27      14.2341      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9724      2.00000
      2     -17.3162      2.00000
      3     -16.5761      2.00000
      4     -14.7466      2.00000
      5     -11.5447      2.00000
      6      -9.6689      2.00000
      7      -9.0392      2.00000
      8      -6.9298      2.00000
      9      -6.4172      2.00000
     10      -5.6857      2.00000
     11      -5.4577      2.00000
     12      -3.8744      2.00000
     13      -3.7219      2.00000
     14      -3.0634      2.00000
     15      -2.7987      2.00000
     16      -1.8381      2.00000
     17       0.9655      2.00000
     18       1.5709      2.00000
     19       1.7183      2.00000
     20       2.5159      2.00000
     21      10.2844      0.00000
     22      11.4011      0.00000
     23      12.0580      0.00000
     24      12.6771      0.00000
     25      12.8896      0.00000
     26      13.4842      0.00000
     27      13.9092      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3923      2.00000
      2     -19.3283      2.00000
      3     -14.1926      2.00000
      4     -14.1794      2.00000
      5     -11.5971      2.00000
      6     -11.4331      2.00000
      7      -8.2956      2.00000
      8      -8.0656      2.00000
      9      -6.1138      2.00000
     10      -5.9878      2.00000
     11      -4.9771      2.00000
     12      -4.7633      2.00000
     13      -3.8062      2.00000
     14      -3.1235      2.00000
     15      -1.9910      2.00000
     16      -1.6491      2.00000
     17       1.2636      2.00000
     18       1.3098      2.00000
     19       1.8117      2.00000
     20       2.5876      2.00000
     21      10.2799      0.00000
     22      11.6233      0.00000
     23      11.8503      0.00000
     24      12.3747      0.00000
     25      12.5034      0.00000
     26      13.3757      0.00000
     27      14.0662      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9473      2.00000
      2     -18.8916      2.00000
      3     -15.7039      2.00000
      4     -15.6674      2.00000
      5     -10.6605      2.00000
      6     -10.4653      2.00000
      7      -7.3832      2.00000
      8      -7.2721      2.00000
      9      -6.6863      2.00000
     10      -6.5996      2.00000
     11      -4.5680      2.00000
     12      -4.3338      2.00000
     13      -3.5549      2.00000
     14      -2.9701      2.00000
     15      -2.0187      2.00000
     16      -1.9689      2.00000
     17       0.8076      2.00000
     18       1.0466      2.00000
     19       1.4480      2.00000
     20       2.0928      2.00000
     21      10.6913      0.00000
     22      11.2447      0.00000
     23      11.6825      0.00000
     24      12.5502      0.00000
     25      13.1078      0.00000
     26      13.5559      0.00000
     27      14.1373      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6553      2.00000
      2     -17.6551      2.00000
      3     -17.6119      2.00000
      4     -17.6117      2.00000
      5      -9.1257      2.00000
      6      -9.1253      2.00000
      7      -9.0693      2.00000
      8      -9.0690      2.00000
      9      -4.3090      2.00000
     10      -4.3089      2.00000
     11      -4.1576      2.00000
     12      -4.1574      2.00000
     13      -3.1700      2.00000
     14      -3.1697      2.00000
     15      -3.1486      2.00000
     16      -3.1483      2.00000
     17       0.7610      2.00000
     18       0.7614      2.00000
     19       1.0293      2.00000
     20       1.0297      2.00000
     21      11.7936      0.00000
     22      11.7940      0.00000
     23      12.1723      0.00000
     24      12.1727      0.00000
     25      13.3909      0.00000
     26      13.3912      0.00000
     27      13.5399      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9471      2.00000
      2     -18.8918      2.00000
      3     -15.7038      2.00000
      4     -15.6675      2.00000
      5     -10.6603      2.00000
      6     -10.4654      2.00000
      7      -7.3834      2.00000
      8      -7.2721      2.00000
      9      -6.6861      2.00000
     10      -6.5997      2.00000
     11      -4.5682      2.00000
     12      -4.3335      2.00000
     13      -3.5551      2.00000
     14      -2.9703      2.00000
     15      -2.0189      2.00000
     16      -1.9687      2.00000
     17       0.8075      2.00000
     18       1.0466      2.00000
     19       1.4484      2.00000
     20       2.0926      2.00000
     21      10.6915      0.00000
     22      11.2447      0.00000
     23      11.6826      0.00000
     24      12.5502      0.00000
     25      13.1080      0.00000
     26      13.5557      0.00000
     27      14.1354      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4473      2.00000
      2     -17.6961      2.00000
      3     -14.8613      2.00000
      4     -14.1516      2.00000
      5     -11.5690      2.00000
      6     -11.1476      2.00000
      7      -7.8297      2.00000
      8      -7.6326      2.00000
      9      -7.5227      2.00000
     10      -6.4614      2.00000
     11      -5.4730      2.00000
     12      -3.9594      2.00000
     13      -3.8175      2.00000
     14      -2.9824      2.00000
     15      -2.8912      2.00000
     16      -1.3336      2.00000
     17       1.0289      2.00000
     18       2.0446      2.00000
     19       2.5526      2.00000
     20       2.7759      2.00000
     21       9.8138      0.00000
     22      11.1894      0.00000
     23      12.0307      0.00000
     24      12.3630      0.00000
     25      12.6646      0.00000
     26      13.2845      0.00000
     27      13.6509      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9731      2.00000
      2     -17.3154      2.00000
      3     -16.5775      2.00000
      4     -14.7452      2.00000
      5     -11.5409      2.00000
      6      -9.6710      2.00000
      7      -9.0323      2.00000
      8      -6.9353      2.00000
      9      -6.4145      2.00000
     10      -5.6975      2.00000
     11      -5.4570      2.00000
     12      -3.8783      2.00000
     13      -3.7136      2.00000
     14      -3.0675      2.00000
     15      -2.7994      2.00000
     16      -1.8419      2.00000
     17       0.9732      2.00000
     18       1.5673      2.00000
     19       1.7017      2.00000
     20       2.5334      2.00000
     21      10.2794      0.00000
     22      11.4100      0.00000
     23      12.0647      0.00000
     24      12.6862      0.00000
     25      12.9035      0.00000
     26      13.4610      0.00000
     27      13.9092      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6612      2.00000
      2     -18.6228      2.00000
      3     -16.1937      2.00000
      4     -16.1512      2.00000
      5     -10.8185      2.00000
      6     -10.6749      2.00000
      7      -7.5999      2.00000
      8      -7.4391      2.00000
      9      -5.4078      2.00000
     10      -5.1088      2.00000
     11      -4.5563      2.00000
     12      -4.3636      2.00000
     13      -3.1038      2.00000
     14      -3.0647      2.00000
     15      -2.9709      2.00000
     16      -2.8223      2.00000
     17       0.8224      2.00000
     18       1.2057      2.00000
     19       1.2741      2.00000
     20       1.9355      2.00000
     21      11.1621      0.00000
     22      11.2522      0.00000
     23      11.9091      0.00000
     24      12.2503      0.00000
     25      13.2091      0.00000
     26      13.6730      0.00000
     27      14.2320      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0021      2.00000
      2     -17.2791      2.00000
      3     -16.5541      2.00000
      4     -14.7436      2.00000
      5     -11.4596      2.00000
      6      -9.7361      2.00000
      7      -9.0879      2.00000
      8      -7.0769      2.00000
      9      -6.2524      2.00000
     10      -5.7632      2.00000
     11      -5.3894      2.00000
     12      -3.9657      2.00000
     13      -3.7472      2.00000
     14      -3.2482      2.00000
     15      -2.7929      2.00000
     16      -1.8897      2.00000
     17       1.3728      2.00000
     18       1.6737      2.00000
     19       2.0198      2.00000
     20       2.1271      2.00000
     21      10.0088      0.00000
     22      11.8074      0.00000
     23      11.9683      0.00000
     24      12.9418      0.00000
     25      12.9938      0.00000
     26      13.6293      0.00000
     27      13.9275      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7606      2.00000
      2     -16.2082      2.00000
      3     -15.3850      2.00000
      4     -15.1794      2.00000
      5     -11.6753      2.00000
      6      -9.8184      2.00000
      7      -9.4903      2.00000
      8      -7.7549      2.00000
      9      -6.3786      2.00000
     10      -6.1150      2.00000
     11      -5.2428      2.00000
     12      -5.0372      2.00000
     13      -3.5735      2.00000
     14      -3.4212      2.00000
     15      -2.3334      2.00000
     16      -1.4525      2.00000
     17       0.7899      2.00000
     18       2.1869      2.00000
     19       2.4044      2.00000
     20       3.3787      2.00000
     21      10.2916      0.00000
     22      10.5206      0.00000
     23      10.8405      0.00000
     24      11.3529      0.00000
     25      11.9170      0.00000
     26      12.8301      0.00000
     27      15.4526      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3137      2.00000
      2     -16.9163      2.00000
      3     -15.8616      2.00000
      4     -15.1834      2.00000
      5     -11.0382      2.00000
      6     -10.5994      2.00000
      7      -9.4639      2.00000
      8      -7.3734      2.00000
      9      -6.1199      2.00000
     10      -4.8721      2.00000
     11      -4.7260      2.00000
     12      -4.2390      2.00000
     13      -3.9226      2.00000
     14      -3.8081      2.00000
     15      -2.9558      2.00000
     16      -1.7942      2.00000
     17       1.0590      2.00000
     18       1.6519      2.00000
     19       1.7885      2.00000
     20       3.0789      2.00000
     21      10.4544      0.00000
     22      11.1282      0.00000
     23      12.0838      0.00000
     24      12.4387      0.00000
     25      12.8827      0.00000
     26      12.9473      0.00000
     27      14.2073      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.9921      2.00000
      2     -18.9917      2.00000
      3     -15.1782      2.00000
      4     -15.1778      2.00000
      5     -11.7685      2.00000
      6     -11.7677      2.00000
      7      -6.6829      2.00000
      8      -6.6823      2.00000
      9      -5.9273      2.00000
     10      -5.9271      2.00000
     11      -4.7419      2.00000
     12      -4.7416      2.00000
     13      -3.0594      2.00000
     14      -3.0592      2.00000
     15      -2.8454      2.00000
     16      -2.8453      2.00000
     17       1.1425      2.00000
     18       1.1439      2.00000
     19       2.0876      2.00000
     20       2.0877      2.00000
     21      11.4493      0.00000
     22      11.4503      0.00000
     23      11.8573      0.00000
     24      11.8582      0.00000
     25      13.5677      0.00000
     26      13.5680      0.00000
     27      13.9924      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4039      2.00000
      2     -17.7514      2.00000
      3     -14.8868      2.00000
      4     -14.2154      2.00000
      5     -11.5434      2.00000
      6     -11.2222      2.00000
      7      -7.8130      2.00000
      8      -7.5291      2.00000
      9      -7.3825      2.00000
     10      -6.6475      2.00000
     11      -4.9104      2.00000
     12      -4.0154      2.00000
     13      -3.7853      2.00000
     14      -3.0946      2.00000
     15      -2.8804      2.00000
     16      -1.2830      2.00000
     17       0.7099      2.00000
     18       1.9403      2.00000
     19       2.1390      2.00000
     20       3.1331      2.00000
     21      10.2250      0.00000
     22      10.8944      0.00000
     23      11.4081      0.00000
     24      11.8269      0.00000
     25      12.3715      0.00000
     26      13.1802      0.00000
     27      14.3650      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9724      2.00000
      2     -17.3163      2.00000
      3     -16.5762      2.00000
      4     -14.7464      2.00000
      5     -11.5447      2.00000
      6      -9.6688      2.00000
      7      -9.0394      2.00000
      8      -6.9300      2.00000
      9      -6.4173      2.00000
     10      -5.6856      2.00000
     11      -5.4574      2.00000
     12      -3.8740      2.00000
     13      -3.7219      2.00000
     14      -3.0633      2.00000
     15      -2.7988      2.00000
     16      -1.8382      2.00000
     17       0.9656      2.00000
     18       1.5709      2.00000
     19       1.7181      2.00000
     20       2.5158      2.00000
     21      10.2844      0.00000
     22      11.4010      0.00000
     23      12.0581      0.00000
     24      12.6774      0.00000
     25      12.8896      0.00000
     26      13.4837      0.00000
     27      13.9092      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6604      2.00000
      2     -18.6219      2.00000
      3     -16.1948      2.00000
      4     -16.1522      2.00000
      5     -10.8225      2.00000
      6     -10.6793      2.00000
      7      -7.5925      2.00000
      8      -7.4308      2.00000
      9      -5.4154      2.00000
     10      -5.1216      2.00000
     11      -4.5493      2.00000
     12      -4.3616      2.00000
     13      -3.1027      2.00000
     14      -3.0627      2.00000
     15      -2.9656      2.00000
     16      -2.8149      2.00000
     17       0.8304      2.00000
     18       1.2021      2.00000
     19       1.2736      2.00000
     20       1.9233      2.00000
     21      11.1549      0.00000
     22      11.2551      0.00000
     23      11.9135      0.00000
     24      12.2569      0.00000
     25      13.1925      0.00000
     26      13.6767      0.00000
     27      14.2346      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9425      2.00000
      2     -17.3532      2.00000
      3     -16.5991      2.00000
      4     -14.7496      2.00000
      5     -11.6217      2.00000
      6      -9.6061      2.00000
      7      -8.9786      2.00000
      8      -6.6598      2.00000
      9      -6.6475      2.00000
     10      -5.6649      2.00000
     11      -5.5458      2.00000
     12      -3.7408      2.00000
     13      -3.7123      2.00000
     14      -2.8940      2.00000
     15      -2.8260      2.00000
     16      -1.7851      2.00000
     17       0.6093      2.00000
     18       1.2607      2.00000
     19       1.7633      2.00000
     20       2.8032      2.00000
     21      10.4610      0.00000
     22      11.4461      0.00000
     23      11.6269      0.00000
     24      12.1618      0.00000
     25      13.0592      0.00000
     26      13.2141      0.00000
     27      13.9681      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3851      2.00000
      2     -19.3357      2.00000
      3     -14.1979      2.00000
      4     -14.1732      2.00000
      5     -11.5272      2.00000
      6     -11.5035      2.00000
      7      -8.2840      2.00000
      8      -8.0979      2.00000
      9      -6.1394      2.00000
     10      -5.9254      2.00000
     11      -4.9219      2.00000
     12      -4.8555      2.00000
     13      -3.7604      2.00000
     14      -3.1176      2.00000
     15      -1.9410      2.00000
     16      -1.7165      2.00000
     17       1.0671      2.00000
     18       1.3771      2.00000
     19       2.0640      2.00000
     20       2.4211      2.00000
     21      10.3494      0.00000
     22      11.4276      0.00000
     23      12.1326      0.00000
     24      12.2700      0.00000
     25      12.7752      0.00000
     26      13.0946      0.00000
     27      14.3356      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9470      2.00000
      2     -18.8918      2.00000
      3     -15.7040      2.00000
      4     -15.6673      2.00000
      5     -10.6576      2.00000
      6     -10.4684      2.00000
      7      -7.3882      2.00000
      8      -7.2669      2.00000
      9      -6.6869      2.00000
     10      -6.5985      2.00000
     11      -4.5657      2.00000
     12      -4.3389      2.00000
     13      -3.5486      2.00000
     14      -2.9733      2.00000
     15      -2.0211      2.00000
     16      -1.9667      2.00000
     17       0.8126      2.00000
     18       1.0395      2.00000
     19       1.4411      2.00000
     20       2.1017      2.00000
     21      10.6924      0.00000
     22      11.2395      0.00000
     23      11.6893      0.00000
     24      12.5476      0.00000
     25      13.1145      0.00000
     26      13.5515      0.00000
     27      14.1304      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6613      2.00000
      2     -17.6606      2.00000
      3     -17.6059      2.00000
      4     -17.6058      2.00000
      5      -9.2417      2.00000
      6      -9.2347      2.00000
      7      -8.9524      2.00000
      8      -8.9462      2.00000
      9      -4.3138      2.00000
     10      -4.3088      2.00000
     11      -4.1614      2.00000
     12      -4.1583      2.00000
     13      -3.1998      2.00000
     14      -3.1873      2.00000
     15      -3.1342      2.00000
     16      -3.1216      2.00000
     17       0.4943      2.00000
     18       0.5012      2.00000
     19       1.3213      2.00000
     20       1.3265      2.00000
     21      11.6918      0.00000
     22      11.7017      0.00000
     23      12.1677      0.00000
     24      12.1714      0.00000
     25      13.2053      0.00000
     26      13.2292      0.00000
     27      13.6711      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.602  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.943  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.750   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.743   0.001
 -0.002  -0.003   0.001  -0.000  -3.948  -0.002   0.001   7.751
  0.008   0.010   7.750   0.003  -0.002 -17.319  -0.007   0.003
 -0.017  -0.022   0.003   7.743   0.001  -0.007 -17.305  -0.004
  0.006   0.008  -0.002   0.001   7.751   0.003  -0.004 -17.323
 total augmentation occupancy for first ion, spin component:           1
  7.309  -3.230  -0.094   0.083  -0.007  -0.025   0.032  -0.007
 -3.230   1.523   0.097  -0.135   0.036   0.017  -0.024   0.006
 -0.094   0.097   1.526  -0.077   0.011   0.139   0.004  -0.003
  0.083  -0.135  -0.077   1.626  -0.056   0.004   0.130   0.002
 -0.007   0.036   0.011  -0.056   1.492  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  150.6661: real time  151.0754
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.1162: real time    0.1165
    FORCOR:  cpu time    0.0982: real time    0.0985
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96836

 E6    (eV) :    -1.0408
 E8    (eV) :    -0.9276
 % E8        : 47.13
    FORVDW:  cpu time    0.1448: real time    0.1455

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.21304    91.21304    91.21304
  Ewald     172.52800    -3.46500 -1264.11054    -0.00715     0.04277    -1.28969
  Hartree   581.25895   480.70234  -345.82244    -0.00090     0.02362    -0.80834
  E(xc)    -131.26928  -131.47180  -132.23715    -0.00007     0.00009    -0.00023
  Local   -1278.64752 -1011.61490  1034.87309     0.00642    -0.06399     2.04165
  n-local   -71.42732   -74.54453   -82.99388    -0.00019     0.00017    -0.01120
  augment     2.50165     2.90553     4.27980     0.00006    -0.00011     0.00150
  Kinetic   672.87545   685.47993   734.15595     0.00278    -0.00255     0.05876
  Fock      -37.05328   -37.22545   -37.46461     0.00002    -0.00002     0.00012
  vdW        -1.97682    -2.00885    -1.89457     0.00000    -0.00001    -0.00029
  -------------------------------------------------------------------------------------
  Total       0.00288    -0.02970    -0.00130     0.00096    -0.00002    -0.00772
  in kB       0.05910    -0.60937    -0.02675     0.01978    -0.00048    -0.15840
  external pressure =       -0.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.10
      direct lattice vectors                 reciprocal lattice vectors
     3.985073131  0.000043628 -0.003408761     0.251028584  0.000005797  0.107742077
    -0.000128487  4.288392343  0.000068639     0.000091019  0.233185871  0.109391764
    -1.962071012 -2.143832213  4.571550422     0.000187177 -0.000003497  0.218822864

  length of vectors
     3.985074589  4.288392346  5.417085238     0.273173398  0.257569829  0.218822945


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.656E+01 -.350E+02 0.115E+03   0.835E+01 0.375E+02 -.120E+03   -.171E+01 -.243E+01 0.490E+01
   -.682E+01 0.350E+02 -.115E+03   0.862E+01 -.375E+02 0.120E+03   -.172E+01 0.243E+01 -.489E+01
   -.680E+01 -.350E+02 -.115E+03   0.860E+01 0.375E+02 0.120E+03   -.172E+01 -.243E+01 -.489E+01
   -.658E+01 0.350E+02 0.115E+03   0.837E+01 -.375E+02 -.120E+03   -.171E+01 0.243E+01 0.490E+01
   -.974E+01 -.238E+02 0.605E+02   0.113E+02 0.262E+02 -.661E+02   -.155E+01 -.229E+01 0.540E+01
   -.991E+01 0.238E+02 -.605E+02   0.115E+02 -.262E+02 0.661E+02   -.156E+01 0.229E+01 -.540E+01
   -.991E+01 -.238E+02 -.605E+02   0.115E+02 0.262E+02 0.661E+02   -.156E+01 -.229E+01 -.540E+01
   -.974E+01 0.238E+02 0.605E+02   0.114E+02 -.262E+02 -.661E+02   -.155E+01 0.229E+01 0.540E+01
   0.124E+02 -.395E+02 0.126E+03   -.200E+02 0.505E+02 -.143E+03   0.710E+01 -.102E+02 0.162E+02
   0.122E+02 0.394E+02 -.126E+03   -.198E+02 -.504E+02 0.143E+03   0.707E+01 0.102E+02 -.162E+02
   0.122E+02 -.395E+02 -.126E+03   -.198E+02 0.504E+02 0.143E+03   0.708E+01 -.102E+02 -.162E+02
   0.124E+02 0.395E+02 0.126E+03   -.200E+02 -.504E+02 -.143E+03   0.710E+01 0.102E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.170E+02 -.303E-03 0.146E-02   0.355E-14 0.711E-14 0.568E-13   0.153E+02 -.688E-03 -.638E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.33937      1.71487      4.09351         0.001770     -0.000700      0.004341
      0.30997      0.32744      0.72109         0.004562      0.000107     -0.001285
      2.30251      1.71444      0.71945         0.004351     -0.000230     -0.001744
     -1.65313      0.32780      4.09535         0.001959      0.001027      0.003829
      0.62428      2.12529      3.12584        -0.000610      0.002649     -0.001227
      0.59703     -0.08306      1.68829         0.002191     -0.001326     -0.000126
      2.58984      2.12467      1.68668         0.001179      0.002254     -0.000254
      2.61699     -0.08281      3.12441        -0.001101     -0.001863     -0.001788
     -1.12282      1.66931      4.18310        -0.003556     -0.002736     -0.002009
      2.83277      0.37302      0.63050        -0.003380      0.001567      0.003254
      0.84020      1.66895      0.63254        -0.003768     -0.002309     -0.000018
      0.86976      0.37340      4.18146        -0.003597      0.001560     -0.002972
 -----------------------------------------------------------------------------------
    total drift:                               -0.003811     -0.001223      0.000108


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09367174 eV

  energy  without entropy=      -97.09367174  energy(sigma->0) =      -97.09367174
  enthalpy is  TOTEN    =       -97.09362299 eV   P V=        0.00004874

 d Force = 0.1964405E-06[ 0.334E-07, 0.359E-06]  d Energy = 0.2351616E-06-0.387E-07
 d Force =-0.7682356E-02[-0.768E-02,-0.768E-02]  d Ewald  =-0.1505641E-01 0.737E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1023: real time    0.1026


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0104: real time    0.0112
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0171
    ORTHCH:  cpu time    0.0151: real time    0.0151
    CHARGE:  cpu time    0.0695: real time    0.0697
 writing wavefunctions
     LOOP+:  cpu time  447.9511: real time  449.1570


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.0970
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   98.7982: real time   99.0567
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0705: real time    0.0707
    --------------------------------------------
      LOOP:  cpu time   98.9741: real time   99.2335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1557314E-04  (-0.1600618E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.21377806
  Ewald energy   TEWEN  =     -1095.05281592
  -Hartree energ DENC   =      -716.13994780
  -exchange      EXHF   =        92.48344890
  -V(xc)+E(xc)   XCENC  =       120.80476436
  PAW double counting   =      3693.67605760    -3703.37739224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.78105317
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12530058 eV

  energy without entropy =      -95.12530058  energy(sigma->0) =      -95.12530058
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.8661: real time   99.1224
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   98.4784: real time   98.7337
    CHARGE:  cpu time    0.0699: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time  197.5157: real time  198.0277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5893435E-07  (-0.2674968E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436251 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.21377806
  Ewald energy   TEWEN  =     -1095.05281592
  -Hartree energ DENC   =      -716.13142886
  -exchange      EXHF   =        92.48312489
  -V(xc)+E(xc)   XCENC  =       120.80443994
  PAW double counting   =      3693.70524337    -3703.40650976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.78906392
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12530064 eV

  energy without entropy =      -95.12530064  energy(sigma->0) =      -95.12530064
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0169


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8802       2 -48.8807       3 -48.8806       4 -48.8804       5 -30.2285
       6 -30.2276       7 -30.2276       8 -30.2289       9 -60.7266      10 -60.7264
      11 -60.7265      12 -60.7264
 
 
 
 E-fermi :   3.4666     XC(G=0):  -8.4638     alpha+bet :-10.9976


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8217      2.00000
      2     -16.0544      2.00000
      3     -15.3468      2.00000
      4     -15.1407      2.00000
      5     -11.6750      2.00000
      6      -9.9338      2.00000
      7      -9.1928      2.00000
      8      -7.5218      2.00000
      9      -7.1655      2.00000
     10      -6.1891      2.00000
     11      -5.5211      2.00000
     12      -4.8280      2.00000
     13      -4.2489      2.00000
     14      -3.4899      2.00000
     15      -2.1458      2.00000
     16      -1.3430      2.00000
     17       1.3484      2.00000
     18       2.1773      2.00000
     19       3.0276      2.00000
     20       3.1343      2.00000
     21      10.4338      0.00000
     22      11.0817      0.00000
     23      11.2751      0.00000
     24      12.4057      0.00000
     25      12.9494      0.00000
     26      12.9544      0.00000
     27      14.3099      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3562      2.00000
      2     -16.8844      2.00000
      3     -15.7634      2.00000
      4     -15.1679      2.00000
      5     -11.1237      2.00000
      6     -10.5346      2.00000
      7      -9.4926      2.00000
      8      -7.0572      2.00000
      9      -6.5455      2.00000
     10      -5.0088      2.00000
     11      -4.8220      2.00000
     12      -4.3324      2.00000
     13      -4.1029      2.00000
     14      -3.6473      2.00000
     15      -2.8918      2.00000
     16      -2.0608      2.00000
     17       1.6352      2.00000
     18       1.6413      2.00000
     19       2.3036      2.00000
     20       2.6970      2.00000
     21      10.6540      0.00000
     22      11.9282      0.00000
     23      12.2579      0.00000
     24      12.3533      0.00000
     25      13.2070      0.00000
     26      13.2473      0.00000
     27      13.7519      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -18.9932      2.00000
      2     -18.9928      2.00000
      3     -15.1762      2.00000
      4     -15.1758      2.00000
      5     -11.7645      2.00000
      6     -11.7637      2.00000
      7      -6.6950      2.00000
      8      -6.6946      2.00000
      9      -5.9122      2.00000
     10      -5.9121      2.00000
     11      -4.7492      2.00000
     12      -4.7489      2.00000
     13      -3.0694      2.00000
     14      -3.0691      2.00000
     15      -2.8433      2.00000
     16      -2.8432      2.00000
     17       1.1286      2.00000
     18       1.1298      2.00000
     19       2.1041      2.00000
     20       2.1044      2.00000
     21      11.4686      0.00000
     22      11.4691      0.00000
     23      11.8603      0.00000
     24      11.8608      0.00000
     25      13.5775      0.00000
     26      13.5776      0.00000
     27      14.0016      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4472      2.00000
      2     -17.6960      2.00000
      3     -14.8612      2.00000
      4     -14.1515      2.00000
      5     -11.5689      2.00000
      6     -11.1474      2.00000
      7      -7.8294      2.00000
      8      -7.6324      2.00000
      9      -7.5227      2.00000
     10      -6.4613      2.00000
     11      -5.4732      2.00000
     12      -3.9593      2.00000
     13      -3.8175      2.00000
     14      -2.9821      2.00000
     15      -2.8913      2.00000
     16      -1.3335      2.00000
     17       1.0288      2.00000
     18       2.0447      2.00000
     19       2.5528      2.00000
     20       2.7761      2.00000
     21       9.8139      0.00000
     22      11.1893      0.00000
     23      12.0305      0.00000
     24      12.3636      0.00000
     25      12.6647      0.00000
     26      13.2858      0.00000
     27      13.6512      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9729      2.00000
      2     -17.3153      2.00000
      3     -16.5774      2.00000
      4     -14.7448      2.00000
      5     -11.5408      2.00000
      6      -9.6706      2.00000
      7      -9.0325      2.00000
      8      -6.9354      2.00000
      9      -6.4143      2.00000
     10      -5.6973      2.00000
     11      -5.4568      2.00000
     12      -3.8781      2.00000
     13      -3.7136      2.00000
     14      -3.0677      2.00000
     15      -2.7991      2.00000
     16      -1.8419      2.00000
     17       0.9727      2.00000
     18       1.5677      2.00000
     19       1.7017      2.00000
     20       2.5339      2.00000
     21      10.2794      0.00000
     22      11.4104      0.00000
     23      12.0648      0.00000
     24      12.6861      0.00000
     25      12.9038      0.00000
     26      13.4618      0.00000
     27      13.9101      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6612      2.00000
      2     -18.6226      2.00000
      3     -16.1937      2.00000
      4     -16.1508      2.00000
      5     -10.8182      2.00000
      6     -10.6751      2.00000
      7      -7.6000      2.00000
      8      -7.4387      2.00000
      9      -5.4075      2.00000
     10      -5.1090      2.00000
     11      -4.5560      2.00000
     12      -4.3636      2.00000
     13      -3.1038      2.00000
     14      -3.0646      2.00000
     15      -2.9709      2.00000
     16      -2.8219      2.00000
     17       0.8223      2.00000
     18       1.2057      2.00000
     19       1.2739      2.00000
     20       1.9360      2.00000
     21      11.1622      0.00000
     22      11.2523      0.00000
     23      11.9097      0.00000
     24      12.2501      0.00000
     25      13.2089      0.00000
     26      13.6729      0.00000
     27      14.2326      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0021      2.00000
      2     -17.2788      2.00000
      3     -16.5538      2.00000
      4     -14.7437      2.00000
      5     -11.4595      2.00000
      6      -9.7362      2.00000
      7      -9.0875      2.00000
      8      -7.0766      2.00000
      9      -6.2522      2.00000
     10      -5.7631      2.00000
     11      -5.3895      2.00000
     12      -3.9660      2.00000
     13      -3.7470      2.00000
     14      -3.2477      2.00000
     15      -2.7928      2.00000
     16      -1.8895      2.00000
     17       1.3731      2.00000
     18       1.6736      2.00000
     19       2.0197      2.00000
     20       2.1274      2.00000
     21      10.0090      0.00000
     22      11.8073      0.00000
     23      11.9687      0.00000
     24      12.9418      0.00000
     25      12.9936      0.00000
     26      13.6295      0.00000
     27      13.9276      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3849      2.00000
      2     -19.3357      2.00000
      3     -14.1976      2.00000
      4     -14.1731      2.00000
      5     -11.5273      2.00000
      6     -11.5030      2.00000
      7      -8.2835      2.00000
      8      -8.0979      2.00000
      9      -6.1395      2.00000
     10      -5.9254      2.00000
     11      -4.9219      2.00000
     12      -4.8553      2.00000
     13      -3.7606      2.00000
     14      -3.1173      2.00000
     15      -1.9416      2.00000
     16      -1.7159      2.00000
     17       1.0668      2.00000
     18       1.3774      2.00000
     19       2.0645      2.00000
     20       2.4212      2.00000
     21      10.3497      0.00000
     22      11.4281      0.00000
     23      12.1328      0.00000
     24      12.2697      0.00000
     25      12.7751      0.00000
     26      13.0953      0.00000
     27      14.3369      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9469      2.00000
      2     -18.8917      2.00000
      3     -15.7041      2.00000
      4     -15.6670      2.00000
      5     -10.6576      2.00000
      6     -10.4681      2.00000
      7      -7.3883      2.00000
      8      -7.2667      2.00000
      9      -6.6870      2.00000
     10      -6.5983      2.00000
     11      -4.5653      2.00000
     12      -4.3390      2.00000
     13      -3.5489      2.00000
     14      -2.9730      2.00000
     15      -2.0212      2.00000
     16      -1.9664      2.00000
     17       0.8122      2.00000
     18       1.0399      2.00000
     19       1.4411      2.00000
     20       2.1021      2.00000
     21      10.6924      0.00000
     22      11.2398      0.00000
     23      11.6894      0.00000
     24      12.5476      0.00000
     25      13.1143      0.00000
     26      13.5523      0.00000
     27      14.1303      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6613      2.00000
      2     -17.6606      2.00000
      3     -17.6057      2.00000
      4     -17.6054      2.00000
      5      -9.2418      2.00000
      6      -9.2342      2.00000
      7      -8.9524      2.00000
      8      -8.9460      2.00000
      9      -4.3137      2.00000
     10      -4.3089      2.00000
     11      -4.1610      2.00000
     12      -4.1578      2.00000
     13      -3.1996      2.00000
     14      -3.1873      2.00000
     15      -3.1341      2.00000
     16      -3.1217      2.00000
     17       0.4938      2.00000
     18       0.5009      2.00000
     19       1.3216      2.00000
     20       1.3271      2.00000
     21      11.6921      0.00000
     22      11.7015      0.00000
     23      12.1675      0.00000
     24      12.1717      0.00000
     25      13.2053      0.00000
     26      13.2297      0.00000
     27      13.6635      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7915      2.00000
      2     -16.1310      2.00000
      3     -15.3660      2.00000
      4     -15.1601      2.00000
      5     -11.6749      2.00000
      6      -9.8761      2.00000
      7      -9.3536      2.00000
      8      -7.6924      2.00000
      9      -6.7203      2.00000
     10      -6.1527      2.00000
     11      -5.2962      2.00000
     12      -5.0693      2.00000
     13      -3.8564      2.00000
     14      -3.4584      2.00000
     15      -2.2165      2.00000
     16      -1.3953      2.00000
     17       1.0447      2.00000
     18       2.1294      2.00000
     19       2.6166      2.00000
     20       3.4195      2.00000
     21      10.4536      0.00000
     22      10.7745      0.00000
     23      11.1569      0.00000
     24      11.4068      0.00000
     25      12.4710      0.00000
     26      12.9076      0.00000
     27      15.0875      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3141      2.00000
      2     -16.9172      2.00000
      3     -15.8603      2.00000
      4     -15.1827      2.00000
      5     -11.0346      2.00000
      6     -10.5970      2.00000
      7      -9.4641      2.00000
      8      -7.3716      2.00000
      9      -6.1246      2.00000
     10      -4.8782      2.00000
     11      -4.7277      2.00000
     12      -4.2472      2.00000
     13      -3.9140      2.00000
     14      -3.8057      2.00000
     15      -2.9583      2.00000
     16      -1.7959      2.00000
     17       1.0637      2.00000
     18       1.6377      2.00000
     19       1.7858      2.00000
     20       3.0924      2.00000
     21      10.4610      0.00000
     22      11.1328      0.00000
     23      12.0899      0.00000
     24      12.4473      0.00000
     25      12.8895      0.00000
     26      12.9485      0.00000
     27      14.2262      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0194      2.00000
      2     -18.9647      2.00000
      3     -15.2104      2.00000
      4     -15.1449      2.00000
      5     -11.8054      2.00000
      6     -11.7242      2.00000
      7      -6.6957      2.00000
      8      -6.6559      2.00000
      9      -6.1857      2.00000
     10      -5.5819      2.00000
     11      -5.0000      2.00000
     12      -4.5823      2.00000
     13      -3.0702      2.00000
     14      -3.0657      2.00000
     15      -2.8953      2.00000
     16      -2.7926      2.00000
     17       0.8403      2.00000
     18       1.5796      2.00000
     19       1.5985      2.00000
     20       2.5039      2.00000
     21      10.8849      0.00000
     22      11.8004      0.00000
     23      11.8042      0.00000
     24      12.0035      0.00000
     25      13.4843      0.00000
     26      13.6143      0.00000
     27      13.8422      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3557      2.00000
      2     -16.8834      2.00000
      3     -15.7644      2.00000
      4     -15.1684      2.00000
      5     -11.1270      2.00000
      6     -10.5371      2.00000
      7      -9.4922      2.00000
      8      -7.0634      2.00000
      9      -6.5361      2.00000
     10      -4.9974      2.00000
     11      -4.8284      2.00000
     12      -4.3256      2.00000
     13      -4.1075      2.00000
     14      -3.6480      2.00000
     15      -2.8898      2.00000
     16      -2.0589      2.00000
     17       1.6368      2.00000
     18       1.6384      2.00000
     19       2.3189      2.00000
     20       2.6829      2.00000
     21      10.6538      0.00000
     22      11.9121      0.00000
     23      12.2385      0.00000
     24      12.3557      0.00000
     25      13.2048      0.00000
     26      13.2376      0.00000
     27      13.7321      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4037      2.00000
      2     -17.7513      2.00000
      3     -14.8866      2.00000
      4     -14.2153      2.00000
      5     -11.5433      2.00000
      6     -11.2220      2.00000
      7      -7.8127      2.00000
      8      -7.5289      2.00000
      9      -7.3825      2.00000
     10      -6.6474      2.00000
     11      -4.9105      2.00000
     12      -4.0154      2.00000
     13      -3.7851      2.00000
     14      -3.0946      2.00000
     15      -2.8803      2.00000
     16      -1.2829      2.00000
     17       0.7099      2.00000
     18       1.9404      2.00000
     19       2.1391      2.00000
     20       3.1334      2.00000
     21      10.2251      0.00000
     22      10.8948      0.00000
     23      11.4081      0.00000
     24      11.8266      0.00000
     25      12.3720      0.00000
     26      13.1805      0.00000
     27      14.3662      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9423      2.00000
      2     -17.3531      2.00000
      3     -16.5990      2.00000
      4     -14.7492      2.00000
      5     -11.6216      2.00000
      6      -9.6058      2.00000
      7      -8.9787      2.00000
      8      -6.6599      2.00000
      9      -6.6473      2.00000
     10      -5.6646      2.00000
     11      -5.5456      2.00000
     12      -3.7405      2.00000
     13      -3.7123      2.00000
     14      -2.8938      2.00000
     15      -2.8258      2.00000
     16      -1.7852      2.00000
     17       0.6091      2.00000
     18       1.2608      2.00000
     19       1.7634      2.00000
     20       2.8035      2.00000
     21      10.4609      0.00000
     22      11.4467      0.00000
     23      11.6270      0.00000
     24      12.1618      0.00000
     25      13.0597      0.00000
     26      13.2142      0.00000
     27      13.9681      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6604      2.00000
      2     -18.6217      2.00000
      3     -16.1948      2.00000
      4     -16.1519      2.00000
      5     -10.8223      2.00000
      6     -10.6793      2.00000
      7      -7.5924      2.00000
      8      -7.4306      2.00000
      9      -5.4151      2.00000
     10      -5.1216      2.00000
     11      -4.5492      2.00000
     12      -4.3615      2.00000
     13      -3.1027      2.00000
     14      -3.0627      2.00000
     15      -2.9654      2.00000
     16      -2.8146      2.00000
     17       0.8303      2.00000
     18       1.2017      2.00000
     19       1.2741      2.00000
     20       1.9235      2.00000
     21      11.1553      0.00000
     22      11.2551      0.00000
     23      11.9139      0.00000
     24      12.2567      0.00000
     25      13.1924      0.00000
     26      13.6768      0.00000
     27      14.2343      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9723      2.00000
      2     -17.3161      2.00000
      3     -16.5759      2.00000
      4     -14.7465      2.00000
      5     -11.5445      2.00000
      6      -9.6688      2.00000
      7      -9.0390      2.00000
      8      -6.9297      2.00000
      9      -6.4171      2.00000
     10      -5.6856      2.00000
     11      -5.4575      2.00000
     12      -3.8743      2.00000
     13      -3.7217      2.00000
     14      -3.0633      2.00000
     15      -2.7986      2.00000
     16      -1.8379      2.00000
     17       0.9655      2.00000
     18       1.5709      2.00000
     19       1.7184      2.00000
     20       2.5160      2.00000
     21      10.2845      0.00000
     22      11.4012      0.00000
     23      12.0582      0.00000
     24      12.6772      0.00000
     25      12.8897      0.00000
     26      13.4844      0.00000
     27      13.9093      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3922      2.00000
      2     -19.3281      2.00000
      3     -14.1924      2.00000
      4     -14.1792      2.00000
      5     -11.5970      2.00000
      6     -11.4330      2.00000
      7      -8.2955      2.00000
      8      -8.0655      2.00000
      9      -6.1136      2.00000
     10      -5.9876      2.00000
     11      -4.9770      2.00000
     12      -4.7632      2.00000
     13      -3.8061      2.00000
     14      -3.1234      2.00000
     15      -1.9909      2.00000
     16      -1.6490      2.00000
     17       1.2637      2.00000
     18       1.3099      2.00000
     19       1.8117      2.00000
     20       2.5877      2.00000
     21      10.2800      0.00000
     22      11.6234      0.00000
     23      11.8505      0.00000
     24      12.3748      0.00000
     25      12.5035      0.00000
     26      13.3758      0.00000
     27      14.0665      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9471      2.00000
      2     -18.8915      2.00000
      3     -15.7038      2.00000
      4     -15.6673      2.00000
      5     -10.6604      2.00000
      6     -10.4652      2.00000
      7      -7.3830      2.00000
      8      -7.2720      2.00000
      9      -6.6862      2.00000
     10      -6.5995      2.00000
     11      -4.5679      2.00000
     12      -4.3336      2.00000
     13      -3.5548      2.00000
     14      -2.9700      2.00000
     15      -2.0185      2.00000
     16      -1.9688      2.00000
     17       0.8076      2.00000
     18       1.0467      2.00000
     19       1.4481      2.00000
     20       2.0929      2.00000
     21      10.6914      0.00000
     22      11.2449      0.00000
     23      11.6827      0.00000
     24      12.5504      0.00000
     25      13.1079      0.00000
     26      13.5560      0.00000
     27      14.1374      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6551      2.00000
      2     -17.6549      2.00000
      3     -17.6118      2.00000
      4     -17.6116      2.00000
      5      -9.1256      2.00000
      6      -9.1252      2.00000
      7      -9.0691      2.00000
      8      -9.0689      2.00000
      9      -4.3089      2.00000
     10      -4.3087      2.00000
     11      -4.1574      2.00000
     12      -4.1573      2.00000
     13      -3.1699      2.00000
     14      -3.1696      2.00000
     15      -3.1485      2.00000
     16      -3.1481      2.00000
     17       0.7611      2.00000
     18       0.7614      2.00000
     19       1.0293      2.00000
     20       1.0298      2.00000
     21      11.7938      0.00000
     22      11.7941      0.00000
     23      12.1724      0.00000
     24      12.1728      0.00000
     25      13.3911      0.00000
     26      13.3914      0.00000
     27      13.5401      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9470      2.00000
      2     -18.8916      2.00000
      3     -15.7037      2.00000
      4     -15.6674      2.00000
      5     -10.6602      2.00000
      6     -10.4653      2.00000
      7      -7.3833      2.00000
      8      -7.2719      2.00000
      9      -6.6860      2.00000
     10      -6.5996      2.00000
     11      -4.5681      2.00000
     12      -4.3334      2.00000
     13      -3.5549      2.00000
     14      -2.9702      2.00000
     15      -2.0188      2.00000
     16      -1.9685      2.00000
     17       0.8075      2.00000
     18       1.0467      2.00000
     19       1.4484      2.00000
     20       2.0927      2.00000
     21      10.6917      0.00000
     22      11.2449      0.00000
     23      11.6828      0.00000
     24      12.5503      0.00000
     25      13.1081      0.00000
     26      13.5558      0.00000
     27      14.1355      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4472      2.00000
      2     -17.6959      2.00000
      3     -14.8612      2.00000
      4     -14.1515      2.00000
      5     -11.5690      2.00000
      6     -11.1474      2.00000
      7      -7.8295      2.00000
      8      -7.6325      2.00000
      9      -7.5225      2.00000
     10      -6.4614      2.00000
     11      -5.4730      2.00000
     12      -3.9593      2.00000
     13      -3.8174      2.00000
     14      -2.9822      2.00000
     15      -2.8911      2.00000
     16      -1.3335      2.00000
     17       1.0290      2.00000
     18       2.0446      2.00000
     19       2.5527      2.00000
     20       2.7760      2.00000
     21       9.8139      0.00000
     22      11.1895      0.00000
     23      12.0308      0.00000
     24      12.3631      0.00000
     25      12.6648      0.00000
     26      13.2847      0.00000
     27      13.6511      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9729      2.00000
      2     -17.3152      2.00000
      3     -16.5773      2.00000
      4     -14.7451      2.00000
      5     -11.5408      2.00000
      6      -9.6709      2.00000
      7      -9.0322      2.00000
      8      -6.9352      2.00000
      9      -6.4144      2.00000
     10      -5.6974      2.00000
     11      -5.4569      2.00000
     12      -3.8782      2.00000
     13      -3.7135      2.00000
     14      -3.0674      2.00000
     15      -2.7993      2.00000
     16      -1.8417      2.00000
     17       0.9733      2.00000
     18       1.5674      2.00000
     19       1.7018      2.00000
     20       2.5335      2.00000
     21      10.2795      0.00000
     22      11.4102      0.00000
     23      12.0648      0.00000
     24      12.6863      0.00000
     25      12.9036      0.00000
     26      13.4612      0.00000
     27      13.9093      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6611      2.00000
      2     -18.6226      2.00000
      3     -16.1935      2.00000
      4     -16.1510      2.00000
      5     -10.8184      2.00000
      6     -10.6748      2.00000
      7      -7.5998      2.00000
      8      -7.4390      2.00000
      9      -5.4077      2.00000
     10      -5.1087      2.00000
     11      -4.5561      2.00000
     12      -4.3635      2.00000
     13      -3.1037      2.00000
     14      -3.0645      2.00000
     15      -2.9708      2.00000
     16      -2.8221      2.00000
     17       0.8224      2.00000
     18       1.2057      2.00000
     19       1.2741      2.00000
     20       1.9355      2.00000
     21      11.1622      0.00000
     22      11.2523      0.00000
     23      11.9093      0.00000
     24      12.2505      0.00000
     25      13.2093      0.00000
     26      13.6732      0.00000
     27      14.2321      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0020      2.00000
      2     -17.2789      2.00000
      3     -16.5539      2.00000
      4     -14.7435      2.00000
      5     -11.4595      2.00000
      6      -9.7360      2.00000
      7      -9.0878      2.00000
      8      -7.0769      2.00000
      9      -6.2522      2.00000
     10      -5.7630      2.00000
     11      -5.3893      2.00000
     12      -3.9655      2.00000
     13      -3.7471      2.00000
     14      -3.2480      2.00000
     15      -2.7928      2.00000
     16      -1.8896      2.00000
     17       1.3728      2.00000
     18       1.6737      2.00000
     19       2.0199      2.00000
     20       2.1272      2.00000
     21      10.0089      0.00000
     22      11.8076      0.00000
     23      11.9685      0.00000
     24      12.9419      0.00000
     25      12.9940      0.00000
     26      13.6295      0.00000
     27      13.9277      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7605      2.00000
      2     -16.2079      2.00000
      3     -15.3849      2.00000
      4     -15.1792      2.00000
      5     -11.6752      2.00000
      6      -9.8181      2.00000
      7      -9.4902      2.00000
      8      -7.7549      2.00000
      9      -6.3785      2.00000
     10      -6.1148      2.00000
     11      -5.2428      2.00000
     12      -5.0372      2.00000
     13      -3.5733      2.00000
     14      -3.4211      2.00000
     15      -2.3332      2.00000
     16      -1.4524      2.00000
     17       0.7899      2.00000
     18       2.1870      2.00000
     19       2.4045      2.00000
     20       3.3788      2.00000
     21      10.2917      0.00000
     22      10.5207      0.00000
     23      10.8406      0.00000
     24      11.3529      0.00000
     25      11.9171      0.00000
     26      12.8304      0.00000
     27      15.4528      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3136      2.00000
      2     -16.9162      2.00000
      3     -15.8614      2.00000
      4     -15.1833      2.00000
      5     -11.0380      2.00000
      6     -10.5993      2.00000
      7      -9.4637      2.00000
      8      -7.3733      2.00000
      9      -6.1198      2.00000
     10      -4.8720      2.00000
     11      -4.7259      2.00000
     12      -4.2389      2.00000
     13      -3.9225      2.00000
     14      -3.8080      2.00000
     15      -2.9557      2.00000
     16      -1.7941      2.00000
     17       1.0591      2.00000
     18       1.6520      2.00000
     19       1.7886      2.00000
     20       3.0790      2.00000
     21      10.4545      0.00000
     22      11.1283      0.00000
     23      12.0839      0.00000
     24      12.4388      0.00000
     25      12.8829      0.00000
     26      12.9475      0.00000
     27      14.2075      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.9920      2.00000
      2     -18.9916      2.00000
      3     -15.1780      2.00000
      4     -15.1777      2.00000
      5     -11.7684      2.00000
      6     -11.7676      2.00000
      7      -6.6828      2.00000
      8      -6.6823      2.00000
      9      -5.9272      2.00000
     10      -5.9270      2.00000
     11      -4.7417      2.00000
     12      -4.7414      2.00000
     13      -3.0592      2.00000
     14      -3.0591      2.00000
     15      -2.8453      2.00000
     16      -2.8452      2.00000
     17       1.1426      2.00000
     18       1.1440      2.00000
     19       2.0877      2.00000
     20       2.0878      2.00000
     21      11.4495      0.00000
     22      11.4504      0.00000
     23      11.8575      0.00000
     24      11.8584      0.00000
     25      13.5679      0.00000
     26      13.5682      0.00000
     27      13.9926      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4037      2.00000
      2     -17.7513      2.00000
      3     -14.8866      2.00000
      4     -14.2153      2.00000
      5     -11.5433      2.00000
      6     -11.2220      2.00000
      7      -7.8128      2.00000
      8      -7.5290      2.00000
      9      -7.3824      2.00000
     10      -6.6474      2.00000
     11      -4.9103      2.00000
     12      -4.0153      2.00000
     13      -3.7851      2.00000
     14      -3.0945      2.00000
     15      -2.8803      2.00000
     16      -1.2829      2.00000
     17       0.7100      2.00000
     18       1.9403      2.00000
     19       2.1391      2.00000
     20       3.1332      2.00000
     21      10.2251      0.00000
     22      10.8945      0.00000
     23      11.4082      0.00000
     24      11.8271      0.00000
     25      12.3716      0.00000
     26      13.1804      0.00000
     27      14.3652      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9723      2.00000
      2     -17.3162      2.00000
      3     -16.5760      2.00000
      4     -14.7462      2.00000
      5     -11.5446      2.00000
      6      -9.6687      2.00000
      7      -9.0393      2.00000
      8      -6.9299      2.00000
      9      -6.4172      2.00000
     10      -5.6855      2.00000
     11      -5.4572      2.00000
     12      -3.8739      2.00000
     13      -3.7218      2.00000
     14      -3.0632      2.00000
     15      -2.7987      2.00000
     16      -1.8380      2.00000
     17       0.9656      2.00000
     18       1.5710      2.00000
     19       1.7182      2.00000
     20       2.5159      2.00000
     21      10.2845      0.00000
     22      11.4011      0.00000
     23      12.0583      0.00000
     24      12.6775      0.00000
     25      12.8898      0.00000
     26      13.4838      0.00000
     27      13.9093      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6603      2.00000
      2     -18.6218      2.00000
      3     -16.1946      2.00000
      4     -16.1520      2.00000
      5     -10.8224      2.00000
      6     -10.6791      2.00000
      7      -7.5924      2.00000
      8      -7.4307      2.00000
      9      -5.4152      2.00000
     10      -5.1215      2.00000
     11      -4.5492      2.00000
     12      -4.3614      2.00000
     13      -3.1026      2.00000
     14      -3.0626      2.00000
     15      -2.9654      2.00000
     16      -2.8148      2.00000
     17       0.8305      2.00000
     18       1.2021      2.00000
     19       1.2737      2.00000
     20       1.9234      2.00000
     21      11.1551      0.00000
     22      11.2552      0.00000
     23      11.9137      0.00000
     24      12.2571      0.00000
     25      13.1926      0.00000
     26      13.6768      0.00000
     27      14.2347      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9423      2.00000
      2     -17.3530      2.00000
      3     -16.5989      2.00000
      4     -14.7494      2.00000
      5     -11.6216      2.00000
      6      -9.6059      2.00000
      7      -8.9784      2.00000
      8      -6.6597      2.00000
      9      -6.6474      2.00000
     10      -5.6647      2.00000
     11      -5.5457      2.00000
     12      -3.7407      2.00000
     13      -3.7122      2.00000
     14      -2.8939      2.00000
     15      -2.8258      2.00000
     16      -1.7850      2.00000
     17       0.6094      2.00000
     18       1.2608      2.00000
     19       1.7634      2.00000
     20       2.8033      2.00000
     21      10.4611      0.00000
     22      11.4462      0.00000
     23      11.6271      0.00000
     24      12.1619      0.00000
     25      13.0593      0.00000
     26      13.2143      0.00000
     27      13.9683      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3850      2.00000
      2     -19.3356      2.00000
      3     -14.1977      2.00000
      4     -14.1731      2.00000
      5     -11.5271      2.00000
      6     -11.5034      2.00000
      7      -8.2839      2.00000
      8      -8.0977      2.00000
      9      -6.1392      2.00000
     10      -5.9253      2.00000
     11      -4.9218      2.00000
     12      -4.8554      2.00000
     13      -3.7603      2.00000
     14      -3.1175      2.00000
     15      -1.9408      2.00000
     16      -1.7163      2.00000
     17       1.0672      2.00000
     18       1.3772      2.00000
     19       2.0641      2.00000
     20       2.4212      2.00000
     21      10.3495      0.00000
     22      11.4277      0.00000
     23      12.1328      0.00000
     24      12.2701      0.00000
     25      12.7754      0.00000
     26      13.0947      0.00000
     27      14.3358      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9469      2.00000
      2     -18.8917      2.00000
      3     -15.7039      2.00000
      4     -15.6672      2.00000
      5     -10.6575      2.00000
      6     -10.4683      2.00000
      7      -7.3881      2.00000
      8      -7.2668      2.00000
      9      -6.6868      2.00000
     10      -6.5983      2.00000
     11      -4.5656      2.00000
     12      -4.3388      2.00000
     13      -3.5485      2.00000
     14      -2.9732      2.00000
     15      -2.0209      2.00000
     16      -1.9666      2.00000
     17       0.8127      2.00000
     18       1.0396      2.00000
     19       1.4411      2.00000
     20       2.1017      2.00000
     21      10.6925      0.00000
     22      11.2397      0.00000
     23      11.6895      0.00000
     24      12.5477      0.00000
     25      13.1147      0.00000
     26      13.5516      0.00000
     27      14.1305      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6612      2.00000
      2     -17.6604      2.00000
      3     -17.6058      2.00000
      4     -17.6057      2.00000
      5      -9.2416      2.00000
      6      -9.2346      2.00000
      7      -8.9523      2.00000
      8      -8.9461      2.00000
      9      -4.3136      2.00000
     10      -4.3086      2.00000
     11      -4.1612      2.00000
     12      -4.1581      2.00000
     13      -3.1997      2.00000
     14      -3.1872      2.00000
     15      -3.1341      2.00000
     16      -3.1215      2.00000
     17       0.4943      2.00000
     18       0.5012      2.00000
     19       1.3213      2.00000
     20       1.3266      2.00000
     21      11.6920      0.00000
     22      11.7018      0.00000
     23      12.1678      0.00000
     24      12.1715      0.00000
     25      13.2055      0.00000
     26      13.2294      0.00000
     27      13.6713      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.602  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.943  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.749   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.743   0.001
 -0.002  -0.003   0.001  -0.000  -3.948  -0.002   0.001   7.751
  0.008   0.010   7.749   0.003  -0.002 -17.319  -0.007   0.003
 -0.017  -0.022   0.003   7.743   0.001  -0.007 -17.305  -0.004
  0.006   0.008  -0.002   0.001   7.751   0.003  -0.004 -17.322
 total augmentation occupancy for first ion, spin component:           1
  7.309  -3.231  -0.094   0.083  -0.007  -0.025   0.032  -0.007
 -3.231   1.523   0.097  -0.135   0.035   0.017  -0.024   0.006
 -0.094   0.097   1.526  -0.077   0.011   0.139   0.004  -0.003
  0.083  -0.135  -0.077   1.626  -0.056   0.004   0.130   0.002
 -0.007   0.035   0.011  -0.056   1.492  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0035
    FORHF :  cpu time  150.4973: real time  150.8822
    FORNL :  cpu time    0.0438: real time    0.0439
    STRESS:  cpu time    0.1163: real time    0.1166
    FORCOR:  cpu time    0.0983: real time    0.0985
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96837

 E6    (eV) :    -1.0408
 E8    (eV) :    -0.9276
 % E8        : 47.13
    FORVDW:  cpu time    0.1450: real time    0.1458

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.21378    91.21378    91.21378
  Ewald     172.52498    -3.47428 -1264.10578    -0.00698     0.04277    -1.29108
  Hartree   581.25086   480.69487  -345.81698    -0.00088     0.02363    -0.80908
  E(xc)    -131.26945  -131.47198  -132.23733    -0.00007     0.00009    -0.00024
  Local   -1278.63616 -1011.59971  1034.86158     0.00628    -0.06400     2.04383
  n-local   -71.42747   -74.54473   -82.99381    -0.00020     0.00017    -0.01122
  augment     2.50158     2.90547     4.27967     0.00006    -0.00011     0.00150
  Kinetic   672.87524   685.48013   734.15285     0.00277    -0.00253     0.05923
  Fock      -37.05317   -37.22531   -37.46451     0.00001    -0.00002     0.00013
  vdW        -1.97684    -2.00886    -1.89459     0.00000    -0.00001    -0.00029
  -------------------------------------------------------------------------------------
  Total       0.00336    -0.03061    -0.00512     0.00099    -0.00001    -0.00722
  in kB       0.06884    -0.62799    -0.10506     0.02027    -0.00013    -0.14815
  external pressure =       -0.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.10
      direct lattice vectors                 reciprocal lattice vectors
     3.985064344  0.000043684 -0.003411566     0.251029214  0.000005795  0.107742600
    -0.000128427  4.288381093  0.000068570     0.000091093  0.233186484  0.109392119
    -1.962069945 -2.143826690  4.571537173     0.000187332 -0.000003493  0.218823567

  length of vectors
     3.985065804  4.288381096  5.417071485     0.273174183  0.257570535  0.218823647


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.656E+01 -.350E+02 0.115E+03   0.835E+01 0.375E+02 -.120E+03   -.171E+01 -.243E+01 0.490E+01
   -.682E+01 0.350E+02 -.115E+03   0.862E+01 -.375E+02 0.120E+03   -.172E+01 0.243E+01 -.489E+01
   -.680E+01 -.350E+02 -.115E+03   0.860E+01 0.375E+02 0.120E+03   -.172E+01 -.243E+01 -.489E+01
   -.658E+01 0.350E+02 0.115E+03   0.837E+01 -.375E+02 -.120E+03   -.171E+01 0.243E+01 0.490E+01
   -.974E+01 -.238E+02 0.605E+02   0.113E+02 0.262E+02 -.661E+02   -.155E+01 -.229E+01 0.540E+01
   -.991E+01 0.238E+02 -.605E+02   0.115E+02 -.262E+02 0.661E+02   -.156E+01 0.229E+01 -.540E+01
   -.991E+01 -.238E+02 -.605E+02   0.115E+02 0.262E+02 0.661E+02   -.156E+01 -.229E+01 -.540E+01
   -.974E+01 0.238E+02 0.605E+02   0.114E+02 -.262E+02 -.661E+02   -.155E+01 0.229E+01 0.540E+01
   0.124E+02 -.395E+02 0.126E+03   -.200E+02 0.505E+02 -.143E+03   0.710E+01 -.102E+02 0.162E+02
   0.122E+02 0.395E+02 -.126E+03   -.198E+02 -.504E+02 0.143E+03   0.707E+01 0.102E+02 -.162E+02
   0.122E+02 -.395E+02 -.126E+03   -.198E+02 0.504E+02 0.143E+03   0.708E+01 -.102E+02 -.162E+02
   0.124E+02 0.395E+02 0.126E+03   -.200E+02 -.504E+02 -.143E+03   0.710E+01 0.102E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.170E+02 0.458E-03 0.136E-02   0.355E-14 -.142E-13 0.568E-13   0.153E+02 -.721E-04 -.732E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.33936      1.71486      4.09349         0.002069     -0.001635      0.003923
      0.30997      0.32744      0.72109         0.004833      0.000903     -0.000612
      2.30250      1.71444      0.71944         0.004590     -0.001243     -0.000893
     -1.65313      0.32779      4.09533         0.002494      0.002012      0.003909
      0.62428      2.12528      3.12583        -0.001258      0.002640     -0.001664
      0.59703     -0.08306      1.68828         0.001365     -0.001640      0.000171
      2.58984      2.12467      1.68667         0.000389      0.002224      0.000110
      2.61698     -0.08281      3.12439        -0.001631     -0.002219     -0.002092
     -1.12282      1.66931      4.18309        -0.002691     -0.004646     -0.002181
      2.83276      0.37302      0.63050        -0.003493      0.003964      0.002004
      0.84020      1.66895      0.63254        -0.003895     -0.004156     -0.000034
      0.86975      0.37339      4.18144        -0.002772      0.003796     -0.002641
 -----------------------------------------------------------------------------------
    total drift:                                0.002684      0.000259     -0.000132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09367184 eV

  energy  without entropy=      -97.09367184  energy(sigma->0) =      -97.09367184
  enthalpy is  TOTEN    =       -97.09362309 eV   P V=        0.00004874

 d Force =-0.5717592E-07[-0.976E-07,-0.167E-07]  d Energy = 0.1008378E-06-0.158E-06
 d Force = 0.3841139E-02[ 0.384E-02, 0.384E-02]  d Ewald  = 0.7528168E-02-0.369E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1028


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0104: real time    0.0111
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0172: real time    0.0172
    ORTHCH:  cpu time    0.0153: real time    0.0153
    CHARGE:  cpu time    0.0698: real time    0.0700
 writing wavefunctions
     LOOP+:  cpu time  447.7885: real time  448.9487


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.0977
    SETDIJ:  cpu time    0.0043: real time    0.0043
    TRIAL :  cpu time   98.4282: real time   98.6866
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.6028: real time   98.8623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5232417E-03  (-0.8819795E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436574 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.23358232
  Ewald energy   TEWEN  =     -1095.18810180
  -Hartree energ DENC   =      -716.17788710
  -exchange      EXHF   =        92.48963003
  -V(xc)+E(xc)   XCENC  =       120.81273138
  PAW double counting   =      3693.76251679    -3703.46491713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.64019144
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12477734 eV

  energy without entropy =      -95.12477734  energy(sigma->0) =      -95.12477734
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   98.5492: real time   98.8095
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0697: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.7204: real time   98.9810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6361514E-04  (-0.3930513E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436323 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.23358232
  Ewald energy   TEWEN  =     -1095.18810180
  -Hartree energ DENC   =      -716.08075000
  -exchange      EXHF   =        92.48652124
  -V(xc)+E(xc)   XCENC  =       120.80870432
  PAW double counting   =      3694.24254240    -3703.94409804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.73110102
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12484095 eV

  energy without entropy =      -95.12484095  energy(sigma->0) =      -95.12484095
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.0963
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.3394: real time   98.5918
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.5104: real time   98.7632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2518268E-04  (-0.1035609E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436967 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.23358232
  Ewald energy   TEWEN  =     -1095.18810180
  -Hartree energ DENC   =      -716.04428791
  -exchange      EXHF   =        92.48537445
  -V(xc)+E(xc)   XCENC  =       120.80718474
  PAW double counting   =      3694.45451271    -3704.15580280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.76518747
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12486614 eV

  energy without entropy =      -95.12486614  energy(sigma->0) =      -95.12486614
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   98.6895: real time   98.9507
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0694: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   98.8603: real time   99.1219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5937061E-05  (-0.2165926E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437458 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.23358232
  Ewald energy   TEWEN  =     -1095.18810180
  -Hartree energ DENC   =      -716.05725454
  -exchange      EXHF   =        92.48581332
  -V(xc)+E(xc)   XCENC  =       120.80772493
  PAW double counting   =      3694.45828788    -3704.15976579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.75301801
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12487207 eV

  energy without entropy =      -95.12487207  energy(sigma->0) =      -95.12487207
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.0964
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.6307: real time   98.8869
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   98.8016: real time   99.0583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1109863E-05  (-0.1014904E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437562 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.23358232
  Ewald energy   TEWEN  =     -1095.18810180
  -Hartree energ DENC   =      -716.07055601
  -exchange      EXHF   =        92.48625355
  -V(xc)+E(xc)   XCENC  =       120.80829847
  PAW double counting   =      3694.44993650    -3704.15158068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.74056516
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12487318 eV

  energy without entropy =      -95.12487318  energy(sigma->0) =      -95.12487318
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.0977
    SETDIJ:  cpu time    0.0033: real time    0.0034
    TRIAL :  cpu time   98.3923: real time   98.6526
    CORREC:  cpu time    0.0003: real time    0.0002
    EDDIAG:  cpu time   98.6550: real time   98.9100
    CHARGE:  cpu time    0.0697: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time  197.2186: real time  197.7345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7129531E-06  (-0.7445044E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437498 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.23358232
  Ewald energy   TEWEN  =     -1095.18810180
  -Hartree energ DENC   =      -716.07079753
  -exchange      EXHF   =        92.48609224
  -V(xc)+E(xc)   XCENC  =       120.80833581
  PAW double counting   =      3694.47674639    -3704.17841209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.74034895
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12487390 eV

  energy without entropy =      -95.12487390  energy(sigma->0) =      -95.12487390
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0020


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8779       2 -48.8784       3 -48.8783       4 -48.8780       5 -30.2257
       6 -30.2260       7 -30.2259       8 -30.2258       9 -60.7247      10 -60.7245
      11 -60.7247      12 -60.7245
 
 
 
 E-fermi :   3.4687     XC(G=0):  -8.4647     alpha+bet :-11.0000


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8221      2.00000
      2     -16.0543      2.00000
      3     -15.3446      2.00000
      4     -15.1413      2.00000
      5     -11.6727      2.00000
      6      -9.9350      2.00000
      7      -9.1913      2.00000
      8      -7.5208      2.00000
      9      -7.1651      2.00000
     10      -6.1875      2.00000
     11      -5.5193      2.00000
     12      -4.8256      2.00000
     13      -4.2476      2.00000
     14      -3.4889      2.00000
     15      -2.1469      2.00000
     16      -1.3388      2.00000
     17       1.3509      2.00000
     18       2.1795      2.00000
     19       3.0286      2.00000
     20       3.1367      2.00000
     21      10.4371      0.00000
     22      11.0840      0.00000
     23      11.2817      0.00000
     24      12.4098      0.00000
     25      12.9476      0.00000
     26      12.9611      0.00000
     27      14.3133      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3566      2.00000
      2     -16.8847      2.00000
      3     -15.7631      2.00000
      4     -15.1658      2.00000
      5     -11.1244      2.00000
      6     -10.5333      2.00000
      7      -9.4902      2.00000
      8      -7.0565      2.00000
      9      -6.5449      2.00000
     10      -5.0073      2.00000
     11      -4.8212      2.00000
     12      -4.3306      2.00000
     13      -4.1012      2.00000
     14      -3.6447      2.00000
     15      -2.8924      2.00000
     16      -2.0577      2.00000
     17       1.6368      2.00000
     18       1.6437      2.00000
     19       2.3047      2.00000
     20       2.6994      2.00000
     21      10.6568      0.00000
     22      11.9307      0.00000
     23      12.2615      0.00000
     24      12.3596      0.00000
     25      13.2073      0.00000
     26      13.2518      0.00000
     27      13.7568      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -18.9934      2.00000
      2     -18.9932      2.00000
      3     -15.1750      2.00000
      4     -15.1747      2.00000
      5     -11.7639      2.00000
      6     -11.7634      2.00000
      7      -6.6921      2.00000
      8      -6.6918      2.00000
      9      -5.9116      2.00000
     10      -5.9114      2.00000
     11      -4.7488      2.00000
     12      -4.7486      2.00000
     13      -3.0677      2.00000
     14      -3.0675      2.00000
     15      -2.8411      2.00000
     16      -2.8410      2.00000
     17       1.1297      2.00000
     18       1.1306      2.00000
     19       2.1066      2.00000
     20       2.1067      2.00000
     21      11.4711      0.00000
     22      11.4714      0.00000
     23      11.8634      0.00000
     24      11.8637      0.00000
     25      13.5808      0.00000
     26      13.5809      0.00000
     27      14.0037      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4475      2.00000
      2     -17.6956      2.00000
      3     -14.8616      2.00000
      4     -14.1500      2.00000
      5     -11.5665      2.00000
      6     -11.1473      2.00000
      7      -7.8291      2.00000
      8      -7.6317      2.00000
      9      -7.5219      2.00000
     10      -6.4602      2.00000
     11      -5.4716      2.00000
     12      -3.9577      2.00000
     13      -3.8146      2.00000
     14      -2.9812      2.00000
     15      -2.8901      2.00000
     16      -1.3304      2.00000
     17       1.0305      2.00000
     18       2.0465      2.00000
     19       2.5539      2.00000
     20       2.7783      2.00000
     21       9.8172      0.00000
     22      11.1929      0.00000
     23      12.0359      0.00000
     24      12.3675      0.00000
     25      12.6676      0.00000
     26      13.2892      0.00000
     27      13.6525      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9732      2.00000
      2     -17.3149      2.00000
      3     -16.5775      2.00000
      4     -14.7437      2.00000
      5     -11.5404      2.00000
      6      -9.6684      2.00000
      7      -9.0315      2.00000
      8      -6.9348      2.00000
      9      -6.4135      2.00000
     10      -5.6960      2.00000
     11      -5.4557      2.00000
     12      -3.8763      2.00000
     13      -3.7119      2.00000
     14      -3.0665      2.00000
     15      -2.7968      2.00000
     16      -1.8391      2.00000
     17       0.9743      2.00000
     18       1.5693      2.00000
     19       1.7027      2.00000
     20       2.5361      2.00000
     21      10.2824      0.00000
     22      11.4134      0.00000
     23      12.0673      0.00000
     24      12.6903      0.00000
     25      12.9078      0.00000
     26      13.4641      0.00000
     27      13.9142      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6614      2.00000
      2     -18.6228      2.00000
      3     -16.1931      2.00000
      4     -16.1502      2.00000
      5     -10.8174      2.00000
      6     -10.6742      2.00000
      7      -7.5980      2.00000
      8      -7.4366      2.00000
      9      -5.4067      2.00000
     10      -5.1080      2.00000
     11      -4.5551      2.00000
     12      -4.3628      2.00000
     13      -3.1019      2.00000
     14      -3.0623      2.00000
     15      -2.9687      2.00000
     16      -2.8199      2.00000
     17       0.8233      2.00000
     18       1.2070      2.00000
     19       1.2753      2.00000
     20       1.9381      2.00000
     21      11.1650      0.00000
     22      11.2551      0.00000
     23      11.9126      0.00000
     24      12.2529      0.00000
     25      13.2115      0.00000
     26      13.6763      0.00000
     27      14.2345      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0024      2.00000
      2     -17.2784      2.00000
      3     -16.5540      2.00000
      4     -14.7426      2.00000
      5     -11.4590      2.00000
      6      -9.7339      2.00000
      7      -9.0866      2.00000
      8      -7.0763      2.00000
      9      -6.2511      2.00000
     10      -5.7618      2.00000
     11      -5.3884      2.00000
     12      -3.9641      2.00000
     13      -3.7455      2.00000
     14      -3.2472      2.00000
     15      -2.7902      2.00000
     16      -1.8869      2.00000
     17       1.3750      2.00000
     18       1.6751      2.00000
     19       2.0217      2.00000
     20       2.1286      2.00000
     21      10.0122      0.00000
     22      11.8099      0.00000
     23      11.9714      0.00000
     24      12.9459      0.00000
     25      12.9962      0.00000
     26      13.6343      0.00000
     27      13.9306      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3850      2.00000
      2     -19.3357      2.00000
      3     -14.1975      2.00000
      4     -14.1729      2.00000
      5     -11.5254      2.00000
      6     -11.5011      2.00000
      7      -8.2834      2.00000
      8      -8.0979      2.00000
      9      -6.1385      2.00000
     10      -5.9245      2.00000
     11      -4.9207      2.00000
     12      -4.8538      2.00000
     13      -3.7585      2.00000
     14      -3.1146      2.00000
     15      -1.9388      2.00000
     16      -1.7135      2.00000
     17       1.0676      2.00000
     18       1.3783      2.00000
     19       2.0661      2.00000
     20       2.4231      2.00000
     21      10.3526      0.00000
     22      11.4321      0.00000
     23      12.1360      0.00000
     24      12.2739      0.00000
     25      12.7809      0.00000
     26      13.1011      0.00000
     27      14.3360      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9469      2.00000
      2     -18.8917      2.00000
      3     -15.7038      2.00000
      4     -15.6667      2.00000
      5     -10.6561      2.00000
      6     -10.4665      2.00000
      7      -7.3869      2.00000
      8      -7.2655      2.00000
      9      -6.6864      2.00000
     10      -6.5979      2.00000
     11      -4.5642      2.00000
     12      -4.3374      2.00000
     13      -3.5470      2.00000
     14      -2.9707      2.00000
     15      -2.0185      2.00000
     16      -1.9640      2.00000
     17       0.8131      2.00000
     18       1.0409      2.00000
     19       1.4426      2.00000
     20       2.1040      2.00000
     21      10.6954      0.00000
     22      11.2424      0.00000
     23      11.6913      0.00000
     24      12.5500      0.00000
     25      13.1200      0.00000
     26      13.5573      0.00000
     27      14.1329      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6613      2.00000
      2     -17.6604      2.00000
      3     -17.6055      2.00000
      4     -17.6055      2.00000
      5      -9.2404      2.00000
      6      -9.2331      2.00000
      7      -8.9511      2.00000
      8      -8.9445      2.00000
      9      -4.3125      2.00000
     10      -4.3078      2.00000
     11      -4.1600      2.00000
     12      -4.1569      2.00000
     13      -3.1971      2.00000
     14      -3.1851      2.00000
     15      -3.1318      2.00000
     16      -3.1193      2.00000
     17       0.4950      2.00000
     18       0.5018      2.00000
     19       1.3233      2.00000
     20       1.3284      2.00000
     21      11.6952      0.00000
     22      11.7045      0.00000
     23      12.1703      0.00000
     24      12.1743      0.00000
     25      13.2069      0.00000
     26      13.2310      0.00000
     27      13.6666      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7919      2.00000
      2     -16.1309      2.00000
      3     -15.3638      2.00000
      4     -15.1607      2.00000
      5     -11.6726      2.00000
      6      -9.8773      2.00000
      7      -9.3521      2.00000
      8      -7.6917      2.00000
      9      -6.7197      2.00000
     10      -6.1510      2.00000
     11      -5.2944      2.00000
     12      -5.0670      2.00000
     13      -3.8546      2.00000
     14      -3.4572      2.00000
     15      -2.2174      2.00000
     16      -1.3913      2.00000
     17       1.0467      2.00000
     18       2.1316      2.00000
     19       2.6172      2.00000
     20       3.4222      2.00000
     21      10.4565      0.00000
     22      10.7782      0.00000
     23      11.1601      0.00000
     24      11.4125      0.00000
     25      12.4770      0.00000
     26      12.9058      0.00000
     27      15.0914      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3145      2.00000
      2     -16.9174      2.00000
      3     -15.8601      2.00000
      4     -15.1807      2.00000
      5     -11.0353      2.00000
      6     -10.5956      2.00000
      7      -9.4618      2.00000
      8      -7.3710      2.00000
      9      -6.1240      2.00000
     10      -4.8767      2.00000
     11      -4.7266      2.00000
     12      -4.2449      2.00000
     13      -3.9122      2.00000
     14      -3.8030      2.00000
     15      -2.9586      2.00000
     16      -1.7928      2.00000
     17       1.0655      2.00000
     18       1.6383      2.00000
     19       1.7874      2.00000
     20       3.0950      2.00000
     21      10.4635      0.00000
     22      11.1356      0.00000
     23      12.0948      0.00000
     24      12.4522      0.00000
     25      12.8893      0.00000
     26      12.9533      0.00000
     27      14.2297      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0197      2.00000
      2     -18.9650      2.00000
      3     -15.2093      2.00000
      4     -15.1437      2.00000
      5     -11.8049      2.00000
      6     -11.7238      2.00000
      7      -6.6931      2.00000
      8      -6.6529      2.00000
      9      -6.1852      2.00000
     10      -5.5810      2.00000
     11      -4.9994      2.00000
     12      -4.5822      2.00000
     13      -3.0688      2.00000
     14      -3.0641      2.00000
     15      -2.8930      2.00000
     16      -2.7902      2.00000
     17       0.8410      2.00000
     18       1.5807      2.00000
     19       1.6007      2.00000
     20       2.5067      2.00000
     21      10.8875      0.00000
     22      11.8028      0.00000
     23      11.8070      0.00000
     24      12.0059      0.00000
     25      13.4887      0.00000
     26      13.6145      0.00000
     27      13.8472      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3561      2.00000
      2     -16.8837      2.00000
      3     -15.7641      2.00000
      4     -15.1664      2.00000
      5     -11.1277      2.00000
      6     -10.5358      2.00000
      7      -9.4898      2.00000
      8      -7.0628      2.00000
      9      -6.5352      2.00000
     10      -4.9959      2.00000
     11      -4.8276      2.00000
     12      -4.3238      2.00000
     13      -4.1057      2.00000
     14      -3.6455      2.00000
     15      -2.8905      2.00000
     16      -2.0557      2.00000
     17       1.6393      2.00000
     18       1.6399      2.00000
     19       2.3198      2.00000
     20       2.6855      2.00000
     21      10.6566      0.00000
     22      11.9149      0.00000
     23      12.2422      0.00000
     24      12.3617      0.00000
     25      13.2054      0.00000
     26      13.2422      0.00000
     27      13.7376      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4041      2.00000
      2     -17.7510      2.00000
      3     -14.8871      2.00000
      4     -14.2137      2.00000
      5     -11.5409      2.00000
      6     -11.2219      2.00000
      7      -7.8121      2.00000
      8      -7.5278      2.00000
      9      -7.3823      2.00000
     10      -6.6466      2.00000
     11      -4.9089      2.00000
     12      -4.0126      2.00000
     13      -3.7832      2.00000
     14      -3.0928      2.00000
     15      -2.8790      2.00000
     16      -1.2803      2.00000
     17       0.7109      2.00000
     18       1.9419      2.00000
     19       2.1402      2.00000
     20       3.1359      2.00000
     21      10.2276      0.00000
     22      10.8984      0.00000
     23      11.4136      0.00000
     24      11.8309      0.00000
     25      12.3767      0.00000
     26      13.1798      0.00000
     27      14.3694      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9426      2.00000
      2     -17.3527      2.00000
      3     -16.5992      2.00000
      4     -14.7480      2.00000
      5     -11.6212      2.00000
      6      -9.6035      2.00000
      7      -8.9777      2.00000
      8      -6.6595      2.00000
      9      -6.6465      2.00000
     10      -5.6633      2.00000
     11      -5.5445      2.00000
     12      -3.7386      2.00000
     13      -3.7103      2.00000
     14      -2.8912      2.00000
     15      -2.8248      2.00000
     16      -1.7824      2.00000
     17       0.6103      2.00000
     18       1.2617      2.00000
     19       1.7649      2.00000
     20       2.8060      2.00000
     21      10.4632      0.00000
     22      11.4499      0.00000
     23      11.6297      0.00000
     24      12.1667      0.00000
     25      13.0638      0.00000
     26      13.2179      0.00000
     27      13.9689      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6606      2.00000
      2     -18.6219      2.00000
      3     -16.1941      2.00000
      4     -16.1512      2.00000
      5     -10.8215      2.00000
      6     -10.6784      2.00000
      7      -7.5905      2.00000
      8      -7.4286      2.00000
      9      -5.4142      2.00000
     10      -5.1205      2.00000
     11      -4.5483      2.00000
     12      -4.3608      2.00000
     13      -3.1009      2.00000
     14      -3.0606      2.00000
     15      -2.9632      2.00000
     16      -2.8126      2.00000
     17       0.8312      2.00000
     18       1.2034      2.00000
     19       1.2753      2.00000
     20       1.9257      2.00000
     21      11.1581      0.00000
     22      11.2578      0.00000
     23      11.9168      0.00000
     24      12.2591      0.00000
     25      13.1957      0.00000
     26      13.6802      0.00000
     27      14.2363      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9726      2.00000
      2     -17.3157      2.00000
      3     -16.5761      2.00000
      4     -14.7453      2.00000
      5     -11.5441      2.00000
      6      -9.6665      2.00000
      7      -9.0381      2.00000
      8      -6.9294      2.00000
      9      -6.4162      2.00000
     10      -5.6842      2.00000
     11      -5.4565      2.00000
     12      -3.8723      2.00000
     13      -3.7202      2.00000
     14      -3.0622      2.00000
     15      -2.7963      2.00000
     16      -1.8353      2.00000
     17       0.9671      2.00000
     18       1.5725      2.00000
     19       1.7192      2.00000
     20       2.5184      2.00000
     21      10.2875      0.00000
     22      11.4044      0.00000
     23      12.0608      0.00000
     24      12.6818      0.00000
     25      12.8936      0.00000
     26      13.4865      0.00000
     27      13.9131      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3922      2.00000
      2     -19.3282      2.00000
      3     -14.1923      2.00000
      4     -14.1790      2.00000
      5     -11.5952      2.00000
      6     -11.4310      2.00000
      7      -8.2954      2.00000
      8      -8.0655      2.00000
      9      -6.1125      2.00000
     10      -5.9868      2.00000
     11      -4.9758      2.00000
     12      -4.7615      2.00000
     13      -3.8043      2.00000
     14      -3.1205      2.00000
     15      -1.9880      2.00000
     16      -1.6466      2.00000
     17       1.2646      2.00000
     18       1.3106      2.00000
     19       1.8133      2.00000
     20       2.5898      2.00000
     21      10.2827      0.00000
     22      11.6268      0.00000
     23      11.8544      0.00000
     24      12.3791      0.00000
     25      12.5094      0.00000
     26      13.3813      0.00000
     27      14.0669      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9471      2.00000
      2     -18.8915      2.00000
      3     -15.7035      2.00000
      4     -15.6670      2.00000
      5     -10.6589      2.00000
      6     -10.4636      2.00000
      7      -7.3818      2.00000
      8      -7.2706      2.00000
      9      -6.6856      2.00000
     10      -6.5991      2.00000
     11      -4.5667      2.00000
     12      -4.3322      2.00000
     13      -3.5528      2.00000
     14      -2.9677      2.00000
     15      -2.0160      2.00000
     16      -1.9662      2.00000
     17       0.8086      2.00000
     18       1.0477      2.00000
     19       1.4496      2.00000
     20       2.0948      2.00000
     21      10.6944      0.00000
     22      11.2475      0.00000
     23      11.6847      0.00000
     24      12.5526      0.00000
     25      13.1139      0.00000
     26      13.5609      0.00000
     27      14.1397      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6550      2.00000
      2     -17.6548      2.00000
      3     -17.6117      2.00000
      4     -17.6115      2.00000
      5      -9.1243      2.00000
      6      -9.1240      2.00000
      7      -9.0678      2.00000
      8      -9.0676      2.00000
      9      -4.3078      2.00000
     10      -4.3076      2.00000
     11      -4.1564      2.00000
     12      -4.1563      2.00000
     13      -3.1675      2.00000
     14      -3.1672      2.00000
     15      -3.1461      2.00000
     16      -3.1459      2.00000
     17       0.7623      2.00000
     18       0.7625      2.00000
     19       1.0307      2.00000
     20       1.0311      2.00000
     21      11.7969      0.00000
     22      11.7972      0.00000
     23      12.1751      0.00000
     24      12.1754      0.00000
     25      13.3928      0.00000
     26      13.3932      0.00000
     27      13.5428      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9471      2.00000
      2     -18.8916      2.00000
      3     -15.7035      2.00000
      4     -15.6671      2.00000
      5     -10.6587      2.00000
      6     -10.4636      2.00000
      7      -7.3820      2.00000
      8      -7.2706      2.00000
      9      -6.6855      2.00000
     10      -6.5992      2.00000
     11      -4.5668      2.00000
     12      -4.3320      2.00000
     13      -3.5530      2.00000
     14      -2.9679      2.00000
     15      -2.0161      2.00000
     16      -1.9661      2.00000
     17       0.8085      2.00000
     18       1.0477      2.00000
     19       1.4499      2.00000
     20       2.0947      2.00000
     21      10.6946      0.00000
     22      11.2474      0.00000
     23      11.6849      0.00000
     24      12.5525      0.00000
     25      13.1140      0.00000
     26      13.5609      0.00000
     27      14.1379      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4475      2.00000
      2     -17.6956      2.00000
      3     -14.8616      2.00000
      4     -14.1500      2.00000
      5     -11.5666      2.00000
      6     -11.1473      2.00000
      7      -7.8292      2.00000
      8      -7.6318      2.00000
      9      -7.5218      2.00000
     10      -6.4603      2.00000
     11      -5.4714      2.00000
     12      -3.9576      2.00000
     13      -3.8146      2.00000
     14      -2.9813      2.00000
     15      -2.8900      2.00000
     16      -1.3304      2.00000
     17       1.0307      2.00000
     18       2.0464      2.00000
     19       2.5538      2.00000
     20       2.7782      2.00000
     21       9.8173      0.00000
     22      11.1933      0.00000
     23      12.0359      0.00000
     24      12.3671      0.00000
     25      12.6676      0.00000
     26      13.2881      0.00000
     27      13.6524      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9732      2.00000
      2     -17.3148      2.00000
      3     -16.5775      2.00000
      4     -14.7439      2.00000
      5     -11.5404      2.00000
      6      -9.6685      2.00000
      7      -9.0313      2.00000
      8      -6.9347      2.00000
      9      -6.4136      2.00000
     10      -5.6960      2.00000
     11      -5.4557      2.00000
     12      -3.8763      2.00000
     13      -3.7118      2.00000
     14      -3.0663      2.00000
     15      -2.7970      2.00000
     16      -1.8390      2.00000
     17       0.9748      2.00000
     18       1.5691      2.00000
     19       1.7027      2.00000
     20       2.5357      2.00000
     21      10.2825      0.00000
     22      11.4133      0.00000
     23      12.0673      0.00000
     24      12.6906      0.00000
     25      12.9076      0.00000
     26      13.4635      0.00000
     27      13.9136      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6613      2.00000
      2     -18.6228      2.00000
      3     -16.1930      2.00000
      4     -16.1504      2.00000
      5     -10.8176      2.00000
      6     -10.6740      2.00000
      7      -7.5978      2.00000
      8      -7.4368      2.00000
      9      -5.4069      2.00000
     10      -5.1078      2.00000
     11      -4.5551      2.00000
     12      -4.3627      2.00000
     13      -3.1018      2.00000
     14      -3.0623      2.00000
     15      -2.9686      2.00000
     16      -2.8200      2.00000
     17       0.8233      2.00000
     18       1.2072      2.00000
     19       1.2755      2.00000
     20       1.9378      2.00000
     21      11.1650      0.00000
     22      11.2551      0.00000
     23      11.9124      0.00000
     24      12.2531      0.00000
     25      13.2118      0.00000
     26      13.6765      0.00000
     27      14.2342      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0023      2.00000
      2     -17.2785      2.00000
      3     -16.5540      2.00000
      4     -14.7424      2.00000
      5     -11.4590      2.00000
      6      -9.7338      2.00000
      7      -9.0868      2.00000
      8      -7.0764      2.00000
      9      -6.2511      2.00000
     10      -5.7617      2.00000
     11      -5.3883      2.00000
     12      -3.9639      2.00000
     13      -3.7456      2.00000
     14      -3.2473      2.00000
     15      -2.7901      2.00000
     16      -1.8870      2.00000
     17       1.3749      2.00000
     18       1.6752      2.00000
     19       2.0219      2.00000
     20       2.1286      2.00000
     21      10.0122      0.00000
     22      11.8100      0.00000
     23      11.9713      0.00000
     24      12.9460      0.00000
     25      12.9964      0.00000
     26      13.6343      0.00000
     27      13.9305      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7609      2.00000
      2     -16.2079      2.00000
      3     -15.3828      2.00000
      4     -15.1798      2.00000
      5     -11.6729      2.00000
      6      -9.8193      2.00000
      7      -9.4888      2.00000
      8      -7.7543      2.00000
      9      -6.3782      2.00000
     10      -6.1131      2.00000
     11      -5.2401      2.00000
     12      -5.0353      2.00000
     13      -3.5711      2.00000
     14      -3.4195      2.00000
     15      -2.3341      2.00000
     16      -1.4485      2.00000
     17       0.7914      2.00000
     18       2.1873      2.00000
     19       2.4069      2.00000
     20       3.3813      2.00000
     21      10.2941      0.00000
     22      10.5232      0.00000
     23      10.8459      0.00000
     24      11.3564      0.00000
     25      11.9235      0.00000
     26      12.8286      0.00000
     27      15.4568      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3140      2.00000
      2     -16.9164      2.00000
      3     -15.8612      2.00000
      4     -15.1812      2.00000
      5     -11.0386      2.00000
      6     -10.5980      2.00000
      7      -9.4614      2.00000
      8      -7.3728      2.00000
      9      -6.1191      2.00000
     10      -4.8707      2.00000
     11      -4.7248      2.00000
     12      -4.2366      2.00000
     13      -3.9205      2.00000
     14      -3.8055      2.00000
     15      -2.9560      2.00000
     16      -1.7910      2.00000
     17       1.0610      2.00000
     18       1.6524      2.00000
     19       1.7902      2.00000
     20       3.0818      2.00000
     21      10.4571      0.00000
     22      11.1311      0.00000
     23      12.0888      0.00000
     24      12.4435      0.00000
     25      12.8829      0.00000
     26      12.9524      0.00000
     27      14.2115      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.9922      2.00000
      2     -18.9920      2.00000
      3     -15.1768      2.00000
      4     -15.1766      2.00000
      5     -11.7678      2.00000
      6     -11.7673      2.00000
      7      -6.6801      2.00000
      8      -6.6798      2.00000
      9      -5.9261      2.00000
     10      -5.9260      2.00000
     11      -4.7414      2.00000
     12      -4.7412      2.00000
     13      -3.0579      2.00000
     14      -3.0578      2.00000
     15      -2.8429      2.00000
     16      -2.8428      2.00000
     17       1.1436      2.00000
     18       1.1446      2.00000
     19       2.0902      2.00000
     20       2.0904      2.00000
     21      11.4524      0.00000
     22      11.4530      0.00000
     23      11.8603      0.00000
     24      11.8610      0.00000
     25      13.5721      0.00000
     26      13.5722      0.00000
     27      13.9940      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4041      2.00000
      2     -17.7510      2.00000
      3     -14.8871      2.00000
      4     -14.2138      2.00000
      5     -11.5409      2.00000
      6     -11.2220      2.00000
      7      -7.8122      2.00000
      8      -7.5279      2.00000
      9      -7.3823      2.00000
     10      -6.6466      2.00000
     11      -4.9087      2.00000
     12      -4.0126      2.00000
     13      -3.7832      2.00000
     14      -3.0927      2.00000
     15      -2.8790      2.00000
     16      -1.2802      2.00000
     17       0.7110      2.00000
     18       1.9418      2.00000
     19       2.1403      2.00000
     20       3.1357      2.00000
     21      10.2275      0.00000
     22      10.8983      0.00000
     23      11.4135      0.00000
     24      11.8313      0.00000
     25      12.3763      0.00000
     26      13.1798      0.00000
     27      14.3684      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9726      2.00000
      2     -17.3157      2.00000
      3     -16.5762      2.00000
      4     -14.7451      2.00000
      5     -11.5442      2.00000
      6      -9.6664      2.00000
      7      -9.0383      2.00000
      8      -6.9295      2.00000
      9      -6.4163      2.00000
     10      -5.6840      2.00000
     11      -5.4563      2.00000
     12      -3.8720      2.00000
     13      -3.7201      2.00000
     14      -3.0620      2.00000
     15      -2.7964      2.00000
     16      -1.8354      2.00000
     17       0.9673      2.00000
     18       1.5725      2.00000
     19       1.7191      2.00000
     20       2.5183      2.00000
     21      10.2874      0.00000
     22      11.4044      0.00000
     23      12.0608      0.00000
     24      12.6821      0.00000
     25      12.8936      0.00000
     26      13.4859      0.00000
     27      13.9131      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6605      2.00000
      2     -18.6220      2.00000
      3     -16.1940      2.00000
      4     -16.1514      2.00000
      5     -10.8215      2.00000
      6     -10.6783      2.00000
      7      -7.5905      2.00000
      8      -7.4286      2.00000
      9      -5.4143      2.00000
     10      -5.1205      2.00000
     11      -4.5483      2.00000
     12      -4.3607      2.00000
     13      -3.1008      2.00000
     14      -3.0606      2.00000
     15      -2.9632      2.00000
     16      -2.8128      2.00000
     17       0.8313      2.00000
     18       1.2036      2.00000
     19       1.2750      2.00000
     20       1.9257      2.00000
     21      11.1580      0.00000
     22      11.2579      0.00000
     23      11.9166      0.00000
     24      12.2594      0.00000
     25      13.1957      0.00000
     26      13.6801      0.00000
     27      14.2367      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9426      2.00000
      2     -17.3526      2.00000
      3     -16.5991      2.00000
      4     -14.7482      2.00000
      5     -11.6212      2.00000
      6      -9.6036      2.00000
      7      -8.9775      2.00000
      8      -6.6594      2.00000
      9      -6.6466      2.00000
     10      -5.6634      2.00000
     11      -5.5445      2.00000
     12      -3.7387      2.00000
     13      -3.7102      2.00000
     14      -2.8914      2.00000
     15      -2.8248      2.00000
     16      -1.7822      2.00000
     17       0.6105      2.00000
     18       1.2616      2.00000
     19       1.7649      2.00000
     20       2.8059      2.00000
     21      10.4633      0.00000
     22      11.4496      0.00000
     23      11.6298      0.00000
     24      12.1668      0.00000
     25      13.0635      0.00000
     26      13.2179      0.00000
     27      13.9690      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3850      2.00000
      2     -19.3357      2.00000
      3     -14.1975      2.00000
      4     -14.1728      2.00000
      5     -11.5252      2.00000
      6     -11.5015      2.00000
      7      -8.2837      2.00000
      8      -8.0977      2.00000
      9      -6.1384      2.00000
     10      -5.9243      2.00000
     11      -4.9207      2.00000
     12      -4.8538      2.00000
     13      -3.7581      2.00000
     14      -3.1147      2.00000
     15      -1.9384      2.00000
     16      -1.7136      2.00000
     17       1.0679      2.00000
     18       1.3782      2.00000
     19       2.0657      2.00000
     20       2.4231      2.00000
     21      10.3524      0.00000
     22      11.4319      0.00000
     23      12.1360      0.00000
     24      12.2744      0.00000
     25      12.7808      0.00000
     26      13.1004      0.00000
     27      14.3355      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9469      2.00000
      2     -18.8917      2.00000
      3     -15.7037      2.00000
      4     -15.6669      2.00000
      5     -10.6561      2.00000
      6     -10.4667      2.00000
      7      -7.3869      2.00000
      8      -7.2654      2.00000
      9      -6.6863      2.00000
     10      -6.5979      2.00000
     11      -4.5643      2.00000
     12      -4.3373      2.00000
     13      -3.5467      2.00000
     14      -2.9708      2.00000
     15      -2.0184      2.00000
     16      -1.9640      2.00000
     17       0.8135      2.00000
     18       1.0407      2.00000
     19       1.4427      2.00000
     20       2.1037      2.00000
     21      10.6955      0.00000
     22      11.2424      0.00000
     23      11.6913      0.00000
     24      12.5501      0.00000
     25      13.1202      0.00000
     26      13.5568      0.00000
     27      14.1331      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6611      2.00000
      2     -17.6604      2.00000
      3     -17.6058      2.00000
      4     -17.6054      2.00000
      5      -9.2402      2.00000
      6      -9.2334      2.00000
      7      -8.9510      2.00000
      8      -8.9446      2.00000
      9      -4.3125      2.00000
     10      -4.3076      2.00000
     11      -4.1602      2.00000
     12      -4.1570      2.00000
     13      -3.1972      2.00000
     14      -3.1850      2.00000
     15      -3.1318      2.00000
     16      -3.1192      2.00000
     17       0.4952      2.00000
     18       0.5021      2.00000
     19       1.3231      2.00000
     20       1.3280      2.00000
     21      11.6952      0.00000
     22      11.7047      0.00000
     23      12.1704      0.00000
     24      12.1742      0.00000
     25      13.2073      0.00000
     26      13.2307      0.00000
     27      13.6742      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.601  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.942  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.749   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.743   0.001
 -0.002  -0.003   0.001  -0.000  -3.947  -0.002   0.001   7.751
  0.008   0.010   7.749   0.003  -0.002 -17.319  -0.007   0.003
 -0.017  -0.022   0.003   7.743   0.001  -0.007 -17.305  -0.004
  0.006   0.008  -0.002   0.001   7.751   0.003  -0.004 -17.322
 total augmentation occupancy for first ion, spin component:           1
  7.311  -3.232  -0.094   0.084  -0.006  -0.025   0.032  -0.007
 -3.232   1.524   0.097  -0.136   0.035   0.017  -0.024   0.006
 -0.094   0.097   1.527  -0.077   0.011   0.139   0.004  -0.003
  0.084  -0.136  -0.077   1.627  -0.056   0.004   0.130   0.002
 -0.006   0.035   0.011  -0.056   1.492  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0033: real time    0.0033
    FORHF :  cpu time  150.7115: real time  151.1037
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.2553: real time    0.2561
    FORCOR:  cpu time    0.0982: real time    0.0985
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96880

 E6    (eV) :    -1.0410
 E8    (eV) :    -0.9278
 % E8        : 47.13
    FORVDW:  cpu time    0.1451: real time    0.1457

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.23358    91.23358    91.23358
  Ewald     172.28204    -3.33836 -1264.13404    -0.00233     0.03194    -1.31708
  Hartree   581.17085   480.68799  -345.79299     0.00012     0.02007    -0.83341
  E(xc)    -131.27420  -131.47476  -132.24095    -0.00004     0.00005    -0.00021
  Local   -1278.35549 -1011.71638  1034.84167     0.00160    -0.05091     2.09596
  n-local   -71.43044   -74.55266   -82.99892    -0.00004     0.00011    -0.01179
  augment     2.50139     2.90497     4.27929     0.00002    -0.00009     0.00153
  Kinetic   672.91270   685.50783   734.17777     0.00118    -0.00147     0.05995
  Fock      -37.05444   -37.22778   -37.46649     0.00000    -0.00000     0.00008
  vdW        -1.97726    -2.00930    -1.89507    -0.00000    -0.00001    -0.00029
  -------------------------------------------------------------------------------------
  Total       0.00874     0.01513     0.00385     0.00051    -0.00031    -0.00526
  in kB       0.17931     0.31049     0.07892     0.01044    -0.00633    -0.10800
  external pressure =        0.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.08
      direct lattice vectors                 reciprocal lattice vectors
     3.984948234  0.000054416 -0.003530599     0.251039760  0.000005150  0.107757358
    -0.000116871  4.287863564  0.000067330     0.000093742  0.233214660  0.109399546
    -1.962155317 -2.143574577  4.571289117     0.000193887 -0.000003431  0.218838288

  length of vectors
     3.984949798  4.287863566  5.416793299     0.273189695  0.257599199  0.218838373


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.653E+01 -.350E+02 0.115E+03   0.832E+01 0.375E+02 -.120E+03   -.172E+01 -.243E+01 0.490E+01
   -.678E+01 0.350E+02 -.115E+03   0.858E+01 -.376E+02 0.120E+03   -.172E+01 0.243E+01 -.489E+01
   -.676E+01 -.350E+02 -.115E+03   0.856E+01 0.376E+02 0.120E+03   -.172E+01 -.243E+01 -.489E+01
   -.654E+01 0.350E+02 0.115E+03   0.832E+01 -.375E+02 -.120E+03   -.172E+01 0.243E+01 0.489E+01
   -.974E+01 -.238E+02 0.605E+02   0.113E+02 0.262E+02 -.661E+02   -.155E+01 -.229E+01 0.540E+01
   -.991E+01 0.238E+02 -.605E+02   0.115E+02 -.262E+02 0.661E+02   -.156E+01 0.229E+01 -.540E+01
   -.991E+01 -.238E+02 -.605E+02   0.115E+02 0.262E+02 0.661E+02   -.156E+01 -.229E+01 -.540E+01
   -.974E+01 0.238E+02 0.605E+02   0.113E+02 -.262E+02 -.661E+02   -.155E+01 0.229E+01 0.540E+01
   0.123E+02 -.395E+02 0.126E+03   -.200E+02 0.505E+02 -.143E+03   0.710E+01 -.102E+02 0.162E+02
   0.121E+02 0.395E+02 -.126E+03   -.198E+02 -.505E+02 0.143E+03   0.707E+01 0.102E+02 -.162E+02
   0.121E+02 -.395E+02 -.126E+03   -.198E+02 0.505E+02 0.143E+03   0.707E+01 -.102E+02 -.162E+02
   0.123E+02 0.395E+02 0.126E+03   -.200E+02 -.505E+02 -.143E+03   0.710E+01 0.102E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.255E-02 0.403E-02   0.711E-14 -.711E-14 0.284E-13   0.152E+02 0.477E-04 -.361E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.33923      1.71465      4.09331        -0.000723      0.002468     -0.002902
      0.31004      0.32737      0.72103         0.000425     -0.001436      0.001406
      2.30251      1.71425      0.71930         0.000357      0.001817      0.001322
     -1.65320      0.32774      4.09517        -0.000810     -0.002468     -0.003914
      0.62422      2.12511      3.12557        -0.001674      0.002819      0.001171
      0.59715     -0.08306      1.68820         0.002398     -0.002468      0.000501
      2.58985      2.12449      1.68650         0.001289      0.003526      0.000314
      2.61680     -0.08283      3.12398        -0.001976     -0.001782      0.000913
     -1.12305      1.66903      4.18275        -0.001179      0.001122     -0.003395
      2.83253      0.37301      0.63051         0.001438     -0.002071      0.006863
      0.84003      1.66868      0.63249         0.001421      0.000602      0.002728
      0.86946      0.37338      4.18101        -0.000966     -0.002129     -0.005008
 -----------------------------------------------------------------------------------
    total drift:                               -0.008797     -0.002686     -0.000332


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09367293 eV

  energy  without entropy=      -97.09367293  energy(sigma->0) =      -97.09367293
  enthalpy is  TOTEN    =       -97.09362419 eV   P V=        0.00004873

 d Force = 0.4029325E-05[ 0.208E-05, 0.598E-05]  d Energy = 0.1101752E-05 0.293E-05
 d Force = 0.5481842E-01[ 0.548E-01, 0.548E-01]  d Ewald  = 0.1352859E+00-0.805E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1027


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000001  1 .order   -0.000005   -0.000010   -0.000000
  (g-gl).g = 0.316E-05      g.g   = 0.334E-05  gl.gl    = 0.983E-05
 g(Force)  = 0.247E-05   g(Stress)= 0.872E-06 ortho     = 0.394E-07
 gamma     =   0.32177
 trial     =   3.09187
 opt step  =   3.11304  (harmonic =   3.11304) maximal distance =0.00018843
 next E    =   -97.093628   (d E  =  -0.00001)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0107: real time    0.0112
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0171
    ORTHCH:  cpu time    0.0148: real time    0.0148
    CHARGE:  cpu time    0.0694: real time    0.0696
 writing wavefunctions
     LOOP+:  cpu time  842.3698: real time  844.5734


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0045: real time    0.0046
    TRIAL :  cpu time   98.6370: real time   98.8919
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   98.8104: real time   99.0662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1699172E-05  (-0.2217033E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437526 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.23371796
  Ewald energy   TEWEN  =     -1095.18902819
  -Hartree energ DENC   =      -716.06617641
  -exchange      EXHF   =        92.48613680
  -V(xc)+E(xc)   XCENC  =       120.80819967
  PAW double counting   =      3694.50416667    -3704.20580002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.74394760
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12487148 eV

  energy without entropy =      -95.12487148  energy(sigma->0) =      -95.12487148
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0963
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   99.0341: real time   99.2903
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   98.2538: real time   98.5077
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time  197.4592: real time  197.9698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1696985E-06  (-0.1508797E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437553 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.23371796
  Ewald energy   TEWEN  =     -1095.18902819
  -Hartree energ DENC   =      -716.06580282
  -exchange      EXHF   =        92.48608167
  -V(xc)+E(xc)   XCENC  =       120.80817233
  PAW double counting   =      3694.49532570    -3704.19696040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.74426709
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12487165 eV

  energy without entropy =      -95.12487165  energy(sigma->0) =      -95.12487165
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0605


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8780       2 -48.8785       3 -48.8784       4 -48.8781       5 -30.2255
       6 -30.2259       7 -30.2258       8 -30.2257       9 -60.7248      10 -60.7247
      11 -60.7248      12 -60.7247
 
 
 
 E-fermi :   3.4689     XC(G=0):  -8.4647     alpha+bet :-11.0000


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8222      2.00000
      2     -16.0544      2.00000
      3     -15.3447      2.00000
      4     -15.1414      2.00000
      5     -11.6728      2.00000
      6      -9.9352      2.00000
      7      -9.1914      2.00000
      8      -7.5209      2.00000
      9      -7.1652      2.00000
     10      -6.1876      2.00000
     11      -5.5194      2.00000
     12      -4.8257      2.00000
     13      -4.2477      2.00000
     14      -3.4889      2.00000
     15      -2.1471      2.00000
     16      -1.3388      2.00000
     17       1.3508      2.00000
     18       2.1793      2.00000
     19       3.0284      2.00000
     20       3.1367      2.00000
     21      10.4372      0.00000
     22      11.0840      0.00000
     23      11.2816      0.00000
     24      12.4097      0.00000
     25      12.9475      0.00000
     26      12.9610      0.00000
     27      14.3133      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3567      2.00000
      2     -16.8848      2.00000
      3     -15.7632      2.00000
      4     -15.1659      2.00000
      5     -11.1246      2.00000
      6     -10.5334      2.00000
      7      -9.4903      2.00000
      8      -7.0565      2.00000
      9      -6.5449      2.00000
     10      -5.0073      2.00000
     11      -4.8213      2.00000
     12      -4.3306      2.00000
     13      -4.1012      2.00000
     14      -3.6448      2.00000
     15      -2.8926      2.00000
     16      -2.0577      2.00000
     17       1.6367      2.00000
     18       1.6436      2.00000
     19       2.3046      2.00000
     20       2.6993      2.00000
     21      10.6568      0.00000
     22      11.9307      0.00000
     23      12.2615      0.00000
     24      12.3595      0.00000
     25      13.2072      0.00000
     26      13.2518      0.00000
     27      13.7568      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -18.9935      2.00000
      2     -18.9933      2.00000
      3     -15.1751      2.00000
      4     -15.1748      2.00000
      5     -11.7641      2.00000
      6     -11.7635      2.00000
      7      -6.6921      2.00000
      8      -6.6918      2.00000
      9      -5.9117      2.00000
     10      -5.9114      2.00000
     11      -4.7489      2.00000
     12      -4.7488      2.00000
     13      -3.0678      2.00000
     14      -3.0676      2.00000
     15      -2.8412      2.00000
     16      -2.8411      2.00000
     17       1.1296      2.00000
     18       1.1304      2.00000
     19       2.1065      2.00000
     20       2.1067      2.00000
     21      11.4711      0.00000
     22      11.4714      0.00000
     23      11.8633      0.00000
     24      11.8636      0.00000
     25      13.5807      0.00000
     26      13.5808      0.00000
     27      14.0036      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4476      2.00000
      2     -17.6957      2.00000
      3     -14.8618      2.00000
      4     -14.1501      2.00000
      5     -11.5666      2.00000
      6     -11.1474      2.00000
      7      -7.8292      2.00000
      8      -7.6319      2.00000
      9      -7.5220      2.00000
     10      -6.4603      2.00000
     11      -5.4716      2.00000
     12      -3.9578      2.00000
     13      -3.8147      2.00000
     14      -2.9814      2.00000
     15      -2.8902      2.00000
     16      -1.3305      2.00000
     17       1.0304      2.00000
     18       2.0463      2.00000
     19       2.5538      2.00000
     20       2.7782      2.00000
     21       9.8173      0.00000
     22      11.1929      0.00000
     23      12.0358      0.00000
     24      12.3675      0.00000
     25      12.6675      0.00000
     26      13.2892      0.00000
     27      13.6525      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9734      2.00000
      2     -17.3150      2.00000
      3     -16.5777      2.00000
      4     -14.7438      2.00000
      5     -11.5405      2.00000
      6      -9.6684      2.00000
      7      -9.0317      2.00000
      8      -6.9349      2.00000
      9      -6.4136      2.00000
     10      -5.6961      2.00000
     11      -5.4558      2.00000
     12      -3.8764      2.00000
     13      -3.7120      2.00000
     14      -3.0666      2.00000
     15      -2.7969      2.00000
     16      -1.8392      2.00000
     17       0.9742      2.00000
     18       1.5691      2.00000
     19       1.7026      2.00000
     20       2.5360      2.00000
     21      10.2824      0.00000
     22      11.4134      0.00000
     23      12.0673      0.00000
     24      12.6903      0.00000
     25      12.9078      0.00000
     26      13.4641      0.00000
     27      13.9142      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6615      2.00000
      2     -18.6229      2.00000
      3     -16.1932      2.00000
      4     -16.1503      2.00000
      5     -10.8175      2.00000
      6     -10.6743      2.00000
      7      -7.5980      2.00000
      8      -7.4366      2.00000
      9      -5.4068      2.00000
     10      -5.1081      2.00000
     11      -4.5552      2.00000
     12      -4.3629      2.00000
     13      -3.1020      2.00000
     14      -3.0624      2.00000
     15      -2.9688      2.00000
     16      -2.8200      2.00000
     17       0.8231      2.00000
     18       1.2069      2.00000
     19       1.2752      2.00000
     20       1.9380      2.00000
     21      11.1650      0.00000
     22      11.2551      0.00000
     23      11.9125      0.00000
     24      12.2528      0.00000
     25      13.2114      0.00000
     26      13.6763      0.00000
     27      14.2344      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0025      2.00000
      2     -17.2785      2.00000
      3     -16.5541      2.00000
      4     -14.7427      2.00000
      5     -11.4591      2.00000
      6      -9.7339      2.00000
      7      -9.0868      2.00000
      8      -7.0764      2.00000
      9      -6.2512      2.00000
     10      -5.7618      2.00000
     11      -5.3885      2.00000
     12      -3.9642      2.00000
     13      -3.7455      2.00000
     14      -3.2473      2.00000
     15      -2.7903      2.00000
     16      -1.8870      2.00000
     17       1.3749      2.00000
     18       1.6749      2.00000
     19       2.0216      2.00000
     20       2.1285      2.00000
     21      10.0122      0.00000
     22      11.8098      0.00000
     23      11.9714      0.00000
     24      12.9458      0.00000
     25      12.9962      0.00000
     26      13.6343      0.00000
     27      13.9306      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3851      2.00000
      2     -19.3359      2.00000
      3     -14.1976      2.00000
      4     -14.1730      2.00000
      5     -11.5254      2.00000
      6     -11.5012      2.00000
      7      -8.2836      2.00000
      8      -8.0980      2.00000
      9      -6.1386      2.00000
     10      -5.9246      2.00000
     11      -4.9208      2.00000
     12      -4.8538      2.00000
     13      -3.7585      2.00000
     14      -3.1147      2.00000
     15      -1.9388      2.00000
     16      -1.7136      2.00000
     17       1.0675      2.00000
     18       1.3781      2.00000
     19       2.0660      2.00000
     20       2.4230      2.00000
     21      10.3526      0.00000
     22      11.4321      0.00000
     23      12.1360      0.00000
     24      12.2739      0.00000
     25      12.7808      0.00000
     26      13.1011      0.00000
     27      14.3359      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9471      2.00000
      2     -18.8919      2.00000
      3     -15.7039      2.00000
      4     -15.6669      2.00000
      5     -10.6562      2.00000
      6     -10.4666      2.00000
      7      -7.3870      2.00000
      8      -7.2655      2.00000
      9      -6.6865      2.00000
     10      -6.5980      2.00000
     11      -4.5643      2.00000
     12      -4.3375      2.00000
     13      -3.5471      2.00000
     14      -2.9707      2.00000
     15      -2.0186      2.00000
     16      -1.9641      2.00000
     17       0.8130      2.00000
     18       1.0408      2.00000
     19       1.4425      2.00000
     20       2.1039      2.00000
     21      10.6954      0.00000
     22      11.2423      0.00000
     23      11.6912      0.00000
     24      12.5499      0.00000
     25      13.1199      0.00000
     26      13.5573      0.00000
     27      14.1329      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6614      2.00000
      2     -17.6606      2.00000
      3     -17.6056      2.00000
      4     -17.6056      2.00000
      5      -9.2405      2.00000
      6      -9.2332      2.00000
      7      -8.9512      2.00000
      8      -8.9446      2.00000
      9      -4.3126      2.00000
     10      -4.3079      2.00000
     11      -4.1602      2.00000
     12      -4.1570      2.00000
     13      -3.1971      2.00000
     14      -3.1852      2.00000
     15      -3.1318      2.00000
     16      -3.1194      2.00000
     17       0.4949      2.00000
     18       0.5017      2.00000
     19       1.3232      2.00000
     20       1.3282      2.00000
     21      11.6952      0.00000
     22      11.7045      0.00000
     23      12.1702      0.00000
     24      12.1743      0.00000
     25      13.2069      0.00000
     26      13.2310      0.00000
     27      13.6665      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7920      2.00000
      2     -16.1311      2.00000
      3     -15.3639      2.00000
      4     -15.1609      2.00000
      5     -11.6726      2.00000
      6      -9.8776      2.00000
      7      -9.3522      2.00000
      8      -7.6918      2.00000
      9      -6.7198      2.00000
     10      -6.1511      2.00000
     11      -5.2944      2.00000
     12      -5.0670      2.00000
     13      -3.8547      2.00000
     14      -3.4572      2.00000
     15      -2.2176      2.00000
     16      -1.3913      2.00000
     17       1.0466      2.00000
     18       2.1314      2.00000
     19       2.6171      2.00000
     20       3.4221      2.00000
     21      10.4565      0.00000
     22      10.7782      0.00000
     23      11.1600      0.00000
     24      11.4124      0.00000
     25      12.4770      0.00000
     26      12.9057      0.00000
     27      15.0914      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3146      2.00000
      2     -16.9176      2.00000
      3     -15.8602      2.00000
      4     -15.1808      2.00000
      5     -11.0355      2.00000
      6     -10.5957      2.00000
      7      -9.4619      2.00000
      8      -7.3711      2.00000
      9      -6.1241      2.00000
     10      -4.8768      2.00000
     11      -4.7267      2.00000
     12      -4.2450      2.00000
     13      -3.9122      2.00000
     14      -3.8031      2.00000
     15      -2.9588      2.00000
     16      -1.7928      2.00000
     17       1.0654      2.00000
     18       1.6381      2.00000
     19       1.7873      2.00000
     20       3.0949      2.00000
     21      10.4635      0.00000
     22      11.1356      0.00000
     23      12.0947      0.00000
     24      12.4522      0.00000
     25      12.8892      0.00000
     26      12.9532      0.00000
     27      14.2297      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0199      2.00000
      2     -18.9652      2.00000
      3     -15.2094      2.00000
      4     -15.1438      2.00000
      5     -11.8051      2.00000
      6     -11.7239      2.00000
      7      -6.6931      2.00000
      8      -6.6529      2.00000
      9      -6.1853      2.00000
     10      -5.5811      2.00000
     11      -4.9996      2.00000
     12      -4.5824      2.00000
     13      -3.0689      2.00000
     14      -3.0642      2.00000
     15      -2.8931      2.00000
     16      -2.7903      2.00000
     17       0.8408      2.00000
     18       1.5806      2.00000
     19       1.6006      2.00000
     20       2.5066      2.00000
     21      10.8875      0.00000
     22      11.8028      0.00000
     23      11.8071      0.00000
     24      12.0059      0.00000
     25      13.4887      0.00000
     26      13.6144      0.00000
     27      13.8471      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3563      2.00000
      2     -16.8838      2.00000
      3     -15.7643      2.00000
      4     -15.1665      2.00000
      5     -11.1279      2.00000
      6     -10.5359      2.00000
      7      -9.4899      2.00000
      8      -7.0629      2.00000
      9      -6.5353      2.00000
     10      -4.9960      2.00000
     11      -4.8278      2.00000
     12      -4.3239      2.00000
     13      -4.1057      2.00000
     14      -3.6456      2.00000
     15      -2.8906      2.00000
     16      -2.0558      2.00000
     17       1.6392      2.00000
     18       1.6397      2.00000
     19       2.3196      2.00000
     20       2.6855      2.00000
     21      10.6566      0.00000
     22      11.9149      0.00000
     23      12.2422      0.00000
     24      12.3616      0.00000
     25      13.2053      0.00000
     26      13.2421      0.00000
     27      13.7375      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4042      2.00000
      2     -17.7511      2.00000
      3     -14.8873      2.00000
      4     -14.2138      2.00000
      5     -11.5410      2.00000
      6     -11.2221      2.00000
      7      -7.8122      2.00000
      8      -7.5279      2.00000
      9      -7.3825      2.00000
     10      -6.6467      2.00000
     11      -4.9089      2.00000
     12      -4.0126      2.00000
     13      -3.7833      2.00000
     14      -3.0929      2.00000
     15      -2.8791      2.00000
     16      -1.2803      2.00000
     17       0.7108      2.00000
     18       1.9418      2.00000
     19       2.1401      2.00000
     20       3.1358      2.00000
     21      10.2276      0.00000
     22      10.8983      0.00000
     23      11.4136      0.00000
     24      11.8308      0.00000
     25      12.3767      0.00000
     26      13.1797      0.00000
     27      14.3694      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9427      2.00000
      2     -17.3528      2.00000
      3     -16.5993      2.00000
      4     -14.7482      2.00000
      5     -11.6214      2.00000
      6      -9.6035      2.00000
      7      -8.9778      2.00000
      8      -6.6597      2.00000
      9      -6.6466      2.00000
     10      -5.6633      2.00000
     11      -5.5446      2.00000
     12      -3.7387      2.00000
     13      -3.7104      2.00000
     14      -2.8913      2.00000
     15      -2.8249      2.00000
     16      -1.7824      2.00000
     17       0.6102      2.00000
     18       1.2615      2.00000
     19       1.7647      2.00000
     20       2.8059      2.00000
     21      10.4632      0.00000
     22      11.4499      0.00000
     23      11.6296      0.00000
     24      12.1667      0.00000
     25      13.0637      0.00000
     26      13.2179      0.00000
     27      13.9688      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6607      2.00000
      2     -18.6221      2.00000
      3     -16.1943      2.00000
      4     -16.1514      2.00000
      5     -10.8216      2.00000
      6     -10.6785      2.00000
      7      -7.5905      2.00000
      8      -7.4286      2.00000
      9      -5.4143      2.00000
     10      -5.1205      2.00000
     11      -4.5484      2.00000
     12      -4.3609      2.00000
     13      -3.1010      2.00000
     14      -3.0607      2.00000
     15      -2.9633      2.00000
     16      -2.8127      2.00000
     17       0.8311      2.00000
     18       1.2033      2.00000
     19       1.2752      2.00000
     20       1.9256      2.00000
     21      11.1581      0.00000
     22      11.2578      0.00000
     23      11.9168      0.00000
     24      12.2590      0.00000
     25      13.1956      0.00000
     26      13.6801      0.00000
     27      14.2363      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9727      2.00000
      2     -17.3158      2.00000
      3     -16.5762      2.00000
      4     -14.7454      2.00000
      5     -11.5442      2.00000
      6      -9.6665      2.00000
      7      -9.0382      2.00000
      8      -6.9295      2.00000
      9      -6.4163      2.00000
     10      -5.6842      2.00000
     11      -5.4566      2.00000
     12      -3.8723      2.00000
     13      -3.7202      2.00000
     14      -3.0623      2.00000
     15      -2.7964      2.00000
     16      -1.8353      2.00000
     17       0.9670      2.00000
     18       1.5723      2.00000
     19       1.7191      2.00000
     20       2.5183      2.00000
     21      10.2875      0.00000
     22      11.4043      0.00000
     23      12.0608      0.00000
     24      12.6817      0.00000
     25      12.8935      0.00000
     26      13.4864      0.00000
     27      13.9131      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3924      2.00000
      2     -19.3283      2.00000
      3     -14.1924      2.00000
      4     -14.1791      2.00000
      5     -11.5952      2.00000
      6     -11.4310      2.00000
      7      -8.2955      2.00000
      8      -8.0657      2.00000
      9      -6.1126      2.00000
     10      -5.9869      2.00000
     11      -4.9759      2.00000
     12      -4.7616      2.00000
     13      -3.8043      2.00000
     14      -3.1206      2.00000
     15      -1.9880      2.00000
     16      -1.6467      2.00000
     17       1.2645      2.00000
     18       1.3105      2.00000
     19       1.8132      2.00000
     20       2.5897      2.00000
     21      10.2828      0.00000
     22      11.6268      0.00000
     23      11.8544      0.00000
     24      12.3790      0.00000
     25      12.5094      0.00000
     26      13.3813      0.00000
     27      14.0668      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9473      2.00000
      2     -18.8917      2.00000
      3     -15.7037      2.00000
      4     -15.6672      2.00000
      5     -10.6590      2.00000
      6     -10.4637      2.00000
      7      -7.3819      2.00000
      8      -7.2706      2.00000
      9      -6.6857      2.00000
     10      -6.5992      2.00000
     11      -4.5668      2.00000
     12      -4.3322      2.00000
     13      -3.5529      2.00000
     14      -2.9678      2.00000
     15      -2.0161      2.00000
     16      -1.9663      2.00000
     17       0.8085      2.00000
     18       1.0475      2.00000
     19       1.4495      2.00000
     20       2.0947      2.00000
     21      10.6944      0.00000
     22      11.2475      0.00000
     23      11.6846      0.00000
     24      12.5525      0.00000
     25      13.1138      0.00000
     26      13.5609      0.00000
     27      14.1397      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6552      2.00000
      2     -17.6550      2.00000
      3     -17.6118      2.00000
      4     -17.6116      2.00000
      5      -9.1244      2.00000
      6      -9.1241      2.00000
      7      -9.0679      2.00000
      8      -9.0676      2.00000
      9      -4.3079      2.00000
     10      -4.3077      2.00000
     11      -4.1565      2.00000
     12      -4.1564      2.00000
     13      -3.1676      2.00000
     14      -3.1673      2.00000
     15      -3.1462      2.00000
     16      -3.1460      2.00000
     17       0.7622      2.00000
     18       0.7624      2.00000
     19       1.0306      2.00000
     20       1.0310      2.00000
     21      11.7969      0.00000
     22      11.7972      0.00000
     23      12.1751      0.00000
     24      12.1754      0.00000
     25      13.3927      0.00000
     26      13.3931      0.00000
     27      13.5428      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9472      2.00000
      2     -18.8917      2.00000
      3     -15.7036      2.00000
      4     -15.6672      2.00000
      5     -10.6588      2.00000
      6     -10.4637      2.00000
      7      -7.3820      2.00000
      8      -7.2707      2.00000
      9      -6.6856      2.00000
     10      -6.5993      2.00000
     11      -4.5669      2.00000
     12      -4.3320      2.00000
     13      -3.5531      2.00000
     14      -2.9679      2.00000
     15      -2.0162      2.00000
     16      -1.9662      2.00000
     17       0.8084      2.00000
     18       1.0475      2.00000
     19       1.4498      2.00000
     20       2.0946      2.00000
     21      10.6946      0.00000
     22      11.2473      0.00000
     23      11.6848      0.00000
     24      12.5525      0.00000
     25      13.1139      0.00000
     26      13.5608      0.00000
     27      14.1379      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4476      2.00000
      2     -17.6957      2.00000
      3     -14.8618      2.00000
      4     -14.1501      2.00000
      5     -11.5666      2.00000
      6     -11.1474      2.00000
      7      -7.8293      2.00000
      8      -7.6319      2.00000
      9      -7.5219      2.00000
     10      -6.4604      2.00000
     11      -5.4714      2.00000
     12      -3.9577      2.00000
     13      -3.8147      2.00000
     14      -2.9814      2.00000
     15      -2.8901      2.00000
     16      -1.3305      2.00000
     17       1.0305      2.00000
     18       2.0463      2.00000
     19       2.5537      2.00000
     20       2.7781      2.00000
     21       9.8173      0.00000
     22      11.1933      0.00000
     23      12.0359      0.00000
     24      12.3671      0.00000
     25      12.6675      0.00000
     26      13.2881      0.00000
     27      13.6523      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9734      2.00000
      2     -17.3150      2.00000
      3     -16.5776      2.00000
      4     -14.7440      2.00000
      5     -11.5405      2.00000
      6      -9.6686      2.00000
      7      -9.0314      2.00000
      8      -6.9348      2.00000
      9      -6.4137      2.00000
     10      -5.6961      2.00000
     11      -5.4558      2.00000
     12      -3.8764      2.00000
     13      -3.7118      2.00000
     14      -3.0664      2.00000
     15      -2.7971      2.00000
     16      -1.8391      2.00000
     17       0.9746      2.00000
     18       1.5689      2.00000
     19       1.7026      2.00000
     20       2.5356      2.00000
     21      10.2825      0.00000
     22      11.4133      0.00000
     23      12.0672      0.00000
     24      12.6905      0.00000
     25      12.9076      0.00000
     26      13.4635      0.00000
     27      13.9136      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6615      2.00000
      2     -18.6230      2.00000
      3     -16.1931      2.00000
      4     -16.1505      2.00000
      5     -10.8177      2.00000
      6     -10.6741      2.00000
      7      -7.5978      2.00000
      8      -7.4368      2.00000
      9      -5.4070      2.00000
     10      -5.1079      2.00000
     11      -4.5552      2.00000
     12      -4.3629      2.00000
     13      -3.1019      2.00000
     14      -3.0624      2.00000
     15      -2.9687      2.00000
     16      -2.8201      2.00000
     17       0.8232      2.00000
     18       1.2070      2.00000
     19       1.2754      2.00000
     20       1.9377      2.00000
     21      11.1650      0.00000
     22      11.2551      0.00000
     23      11.9123      0.00000
     24      12.2530      0.00000
     25      13.2117      0.00000
     26      13.6765      0.00000
     27      14.2341      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0025      2.00000
      2     -17.2786      2.00000
      3     -16.5542      2.00000
      4     -14.7425      2.00000
      5     -11.4591      2.00000
      6      -9.7338      2.00000
      7      -9.0869      2.00000
      8      -7.0765      2.00000
      9      -6.2512      2.00000
     10      -5.7617      2.00000
     11      -5.3884      2.00000
     12      -3.9640      2.00000
     13      -3.7456      2.00000
     14      -3.2475      2.00000
     15      -2.7902      2.00000
     16      -1.8870      2.00000
     17       1.3748      2.00000
     18       1.6750      2.00000
     19       2.0218      2.00000
     20       2.1284      2.00000
     21      10.0122      0.00000
     22      11.8100      0.00000
     23      11.9713      0.00000
     24      12.9459      0.00000
     25      12.9964      0.00000
     26      13.6343      0.00000
     27      13.9305      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7611      2.00000
      2     -16.2080      2.00000
      3     -15.3828      2.00000
      4     -15.1800      2.00000
      5     -11.6730      2.00000
      6      -9.8195      2.00000
      7      -9.4889      2.00000
      8      -7.7544      2.00000
      9      -6.3783      2.00000
     10      -6.1132      2.00000
     11      -5.2402      2.00000
     12      -5.0353      2.00000
     13      -3.5712      2.00000
     14      -3.4195      2.00000
     15      -2.3343      2.00000
     16      -1.4486      2.00000
     17       0.7913      2.00000
     18       2.1872      2.00000
     19       2.4067      2.00000
     20       3.3813      2.00000
     21      10.2941      0.00000
     22      10.5233      0.00000
     23      10.8459      0.00000
     24      11.3564      0.00000
     25      11.9235      0.00000
     26      12.8285      0.00000
     27      15.4568      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3142      2.00000
      2     -16.9166      2.00000
      3     -15.8613      2.00000
      4     -15.1813      2.00000
      5     -11.0388      2.00000
      6     -10.5981      2.00000
      7      -9.4615      2.00000
      8      -7.3729      2.00000
      9      -6.1192      2.00000
     10      -4.8708      2.00000
     11      -4.7249      2.00000
     12      -4.2366      2.00000
     13      -3.9205      2.00000
     14      -3.8056      2.00000
     15      -2.9562      2.00000
     16      -1.7911      2.00000
     17       1.0609      2.00000
     18       1.6523      2.00000
     19       1.7900      2.00000
     20       3.0817      2.00000
     21      10.4571      0.00000
     22      11.1311      0.00000
     23      12.0888      0.00000
     24      12.4435      0.00000
     25      12.8828      0.00000
     26      12.9523      0.00000
     27      14.2115      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.9924      2.00000
      2     -18.9921      2.00000
      3     -15.1769      2.00000
      4     -15.1767      2.00000
      5     -11.7680      2.00000
      6     -11.7675      2.00000
      7      -6.6801      2.00000
      8      -6.6798      2.00000
      9      -5.9261      2.00000
     10      -5.9260      2.00000
     11      -4.7416      2.00000
     12      -4.7413      2.00000
     13      -3.0580      2.00000
     14      -3.0579      2.00000
     15      -2.8430      2.00000
     16      -2.8429      2.00000
     17       1.1434      2.00000
     18       1.1444      2.00000
     19       2.0901      2.00000
     20       2.0903      2.00000
     21      11.4523      0.00000
     22      11.4530      0.00000
     23      11.8603      0.00000
     24      11.8610      0.00000
     25      13.5720      0.00000
     26      13.5722      0.00000
     27      13.9939      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4042      2.00000
      2     -17.7511      2.00000
      3     -14.8873      2.00000
      4     -14.2139      2.00000
      5     -11.5410      2.00000
      6     -11.2221      2.00000
      7      -7.8123      2.00000
      8      -7.5280      2.00000
      9      -7.3825      2.00000
     10      -6.6467      2.00000
     11      -4.9087      2.00000
     12      -4.0126      2.00000
     13      -3.7833      2.00000
     14      -3.0927      2.00000
     15      -2.8791      2.00000
     16      -1.2803      2.00000
     17       0.7109      2.00000
     18       1.9417      2.00000
     19       2.1401      2.00000
     20       3.1356      2.00000
     21      10.2276      0.00000
     22      10.8983      0.00000
     23      11.4135      0.00000
     24      11.8313      0.00000
     25      12.3763      0.00000
     26      13.1797      0.00000
     27      14.3684      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9727      2.00000
      2     -17.3159      2.00000
      3     -16.5763      2.00000
      4     -14.7452      2.00000
      5     -11.5443      2.00000
      6      -9.6665      2.00000
      7      -9.0384      2.00000
      8      -6.9296      2.00000
      9      -6.4164      2.00000
     10      -5.6841      2.00000
     11      -5.4564      2.00000
     12      -3.8721      2.00000
     13      -3.7202      2.00000
     14      -3.0621      2.00000
     15      -2.7965      2.00000
     16      -1.8354      2.00000
     17       0.9672      2.00000
     18       1.5723      2.00000
     19       1.7189      2.00000
     20       2.5182      2.00000
     21      10.2875      0.00000
     22      11.4044      0.00000
     23      12.0607      0.00000
     24      12.6820      0.00000
     25      12.8935      0.00000
     26      13.4859      0.00000
     27      13.9130      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6607      2.00000
      2     -18.6221      2.00000
      3     -16.1942      2.00000
      4     -16.1515      2.00000
      5     -10.8217      2.00000
      6     -10.6784      2.00000
      7      -7.5905      2.00000
      8      -7.4286      2.00000
      9      -5.4143      2.00000
     10      -5.1205      2.00000
     11      -4.5484      2.00000
     12      -4.3609      2.00000
     13      -3.1009      2.00000
     14      -3.0607      2.00000
     15      -2.9633      2.00000
     16      -2.8128      2.00000
     17       0.8312      2.00000
     18       1.2035      2.00000
     19       1.2749      2.00000
     20       1.9257      2.00000
     21      11.1580      0.00000
     22      11.2579      0.00000
     23      11.9165      0.00000
     24      12.2594      0.00000
     25      13.1957      0.00000
     26      13.6801      0.00000
     27      14.2367      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9427      2.00000
      2     -17.3528      2.00000
      3     -16.5992      2.00000
      4     -14.7483      2.00000
      5     -11.6213      2.00000
      6      -9.6036      2.00000
      7      -8.9776      2.00000
      8      -6.6595      2.00000
      9      -6.6467      2.00000
     10      -5.6635      2.00000
     11      -5.5446      2.00000
     12      -3.7388      2.00000
     13      -3.7103      2.00000
     14      -2.8914      2.00000
     15      -2.8249      2.00000
     16      -1.7823      2.00000
     17       0.6104      2.00000
     18       1.2615      2.00000
     19       1.7647      2.00000
     20       2.8058      2.00000
     21      10.4634      0.00000
     22      11.4496      0.00000
     23      11.6297      0.00000
     24      12.1667      0.00000
     25      13.0635      0.00000
     26      13.2179      0.00000
     27      13.9689      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3851      2.00000
      2     -19.3358      2.00000
      3     -14.1977      2.00000
      4     -14.1730      2.00000
      5     -11.5253      2.00000
      6     -11.5015      2.00000
      7      -8.2839      2.00000
      8      -8.0979      2.00000
      9      -6.1385      2.00000
     10      -5.9244      2.00000
     11      -4.9208      2.00000
     12      -4.8539      2.00000
     13      -3.7582      2.00000
     14      -3.1148      2.00000
     15      -1.9384      2.00000
     16      -1.7137      2.00000
     17       1.0677      2.00000
     18       1.3780      2.00000
     19       2.0656      2.00000
     20       2.4230      2.00000
     21      10.3525      0.00000
     22      11.4319      0.00000
     23      12.1359      0.00000
     24      12.2743      0.00000
     25      12.7807      0.00000
     26      13.1004      0.00000
     27      14.3354      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9471      2.00000
      2     -18.8919      2.00000
      3     -15.7038      2.00000
      4     -15.6670      2.00000
      5     -10.6562      2.00000
      6     -10.4667      2.00000
      7      -7.3870      2.00000
      8      -7.2655      2.00000
      9      -6.6864      2.00000
     10      -6.5981      2.00000
     11      -4.5644      2.00000
     12      -4.3374      2.00000
     13      -3.5467      2.00000
     14      -2.9708      2.00000
     15      -2.0185      2.00000
     16      -1.9641      2.00000
     17       0.8133      2.00000
     18       1.0406      2.00000
     19       1.4425      2.00000
     20       2.1036      2.00000
     21      10.6955      0.00000
     22      11.2424      0.00000
     23      11.6912      0.00000
     24      12.5501      0.00000
     25      13.1201      0.00000
     26      13.5568      0.00000
     27      14.1331      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6613      2.00000
      2     -17.6605      2.00000
      3     -17.6059      2.00000
      4     -17.6055      2.00000
      5      -9.2403      2.00000
      6      -9.2335      2.00000
      7      -8.9511      2.00000
      8      -8.9447      2.00000
      9      -4.3126      2.00000
     10      -4.3077      2.00000
     11      -4.1603      2.00000
     12      -4.1572      2.00000
     13      -3.1973      2.00000
     14      -3.1850      2.00000
     15      -3.1319      2.00000
     16      -3.1192      2.00000
     17       0.4951      2.00000
     18       0.5020      2.00000
     19       1.3230      2.00000
     20       1.3278      2.00000
     21      11.6952      0.00000
     22      11.7048      0.00000
     23      12.1704      0.00000
     24      12.1741      0.00000
     25      13.2072      0.00000
     26      13.2307      0.00000
     27      13.6741      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.601  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.942  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.749   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.743   0.001
 -0.002  -0.003   0.001  -0.000  -3.947  -0.002   0.001   7.751
  0.008   0.010   7.749   0.003  -0.002 -17.319  -0.007   0.003
 -0.017  -0.022   0.003   7.743   0.001  -0.007 -17.305  -0.004
  0.006   0.008  -0.002   0.001   7.751   0.003  -0.004 -17.322
 total augmentation occupancy for first ion, spin component:           1
  7.311  -3.232  -0.094   0.084  -0.006  -0.025   0.032  -0.007
 -3.232   1.523   0.097  -0.135   0.035   0.017  -0.024   0.006
 -0.094   0.097   1.527  -0.077   0.011   0.139   0.004  -0.003
  0.084  -0.135  -0.077   1.627  -0.056   0.004   0.130   0.002
 -0.006   0.035   0.011  -0.056   1.492  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0034
    FORHF :  cpu time  150.9047: real time  151.2905
    FORNL :  cpu time    0.0433: real time    0.0434
    STRESS:  cpu time    0.1164: real time    0.1167
    FORCOR:  cpu time    0.0982: real time    0.0985
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96880

 E6    (eV) :    -1.0410
 E8    (eV) :    -0.9278
 % E8        : 47.13
    FORVDW:  cpu time    0.1439: real time    0.1447

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.23372    91.23372    91.23372
  Ewald     172.28038    -3.33743 -1264.13423    -0.00230     0.03187    -1.31726
  Hartree   581.17087   480.68732  -345.79283     0.00013     0.02006    -0.83370
  E(xc)    -131.27396  -131.47465  -132.24078    -0.00004     0.00005    -0.00023
  Local   -1278.35475 -1011.71399  1034.84253     0.00153    -0.05084     2.09696
  n-local   -71.43092   -74.55295   -82.99945    -0.00007     0.00013    -0.01170
  augment     2.50143     2.90494     4.27934     0.00002    -0.00009     0.00152
  Kinetic   672.91230   685.50905   734.17844     0.00122    -0.00143     0.06051
  Fock      -37.05440   -37.22770   -37.46644    -0.00000     0.00000     0.00011
  vdW        -1.97726    -2.00930    -1.89508    -0.00000    -0.00001    -0.00029
  -------------------------------------------------------------------------------------
  Total       0.00742     0.01901     0.00522     0.00049    -0.00026    -0.00407
  in kB       0.15223     0.39012     0.10715     0.01006    -0.00538    -0.08362
  external pressure =        0.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.08
      direct lattice vectors                 reciprocal lattice vectors
     3.984947439  0.000054489 -0.003531414     0.251039832  0.000005146  0.107757460
    -0.000116792  4.287860020  0.000067321     0.000093760  0.233214853  0.109399597
    -1.962155902 -2.143572850  4.571287418     0.000193932 -0.000003431  0.218838388

  length of vectors
     3.984949004  4.287860022  5.416791394     0.273189801  0.257599395  0.218838474


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.653E+01 -.350E+02 0.115E+03   0.832E+01 0.375E+02 -.120E+03   -.172E+01 -.243E+01 0.489E+01
   -.678E+01 0.350E+02 -.115E+03   0.858E+01 -.376E+02 0.120E+03   -.172E+01 0.243E+01 -.489E+01
   -.676E+01 -.350E+02 -.115E+03   0.856E+01 0.376E+02 0.120E+03   -.172E+01 -.243E+01 -.489E+01
   -.654E+01 0.350E+02 0.115E+03   0.832E+01 -.375E+02 -.120E+03   -.172E+01 0.243E+01 0.489E+01
   -.974E+01 -.238E+02 0.605E+02   0.113E+02 0.262E+02 -.661E+02   -.155E+01 -.229E+01 0.540E+01
   -.991E+01 0.238E+02 -.605E+02   0.115E+02 -.262E+02 0.661E+02   -.156E+01 0.229E+01 -.540E+01
   -.991E+01 -.238E+02 -.605E+02   0.115E+02 0.262E+02 0.661E+02   -.156E+01 -.229E+01 -.540E+01
   -.974E+01 0.238E+02 0.605E+02   0.113E+02 -.262E+02 -.661E+02   -.155E+01 0.229E+01 0.540E+01
   0.123E+02 -.395E+02 0.126E+03   -.200E+02 0.505E+02 -.143E+03   0.710E+01 -.102E+02 0.162E+02
   0.121E+02 0.395E+02 -.126E+03   -.198E+02 -.505E+02 0.143E+03   0.707E+01 0.102E+02 -.162E+02
   0.121E+02 -.395E+02 -.126E+03   -.198E+02 0.505E+02 0.143E+03   0.707E+01 -.102E+02 -.162E+02
   0.123E+02 0.395E+02 0.126E+03   -.200E+02 -.505E+02 -.143E+03   0.710E+01 0.102E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.103E-02 0.449E-02   -.107E-13 -.426E-13 0.000E+00   0.152E+02 0.449E-03 -.368E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.33923      1.71465      4.09331        -0.002164      0.002616     -0.004275
      0.31004      0.32737      0.72102        -0.002073     -0.001593      0.001514
      2.30251      1.71425      0.71930        -0.002170      0.001730      0.001638
     -1.65320      0.32774      4.09517        -0.002140     -0.002915     -0.005071
      0.62422      2.12511      3.12556        -0.002549      0.002443      0.001241
      0.59715     -0.08306      1.68820         0.001309     -0.002675      0.000540
      2.58985      2.12449      1.68649         0.000270      0.003264      0.000367
      2.61680     -0.08283      3.12398        -0.002716     -0.001869      0.001078
     -1.12305      1.66903      4.18275         0.001891      0.002311     -0.000995
      2.83253      0.37301      0.63051         0.004051     -0.002554      0.003595
      0.84002      1.66868      0.63249         0.004376      0.001739      0.002137
      0.86946      0.37338      4.18101         0.001915     -0.002498     -0.001770
 -----------------------------------------------------------------------------------
    total drift:                                0.000736     -0.000657      0.000101


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09367362 eV

  energy  without entropy=      -97.09367362  energy(sigma->0) =      -97.09367362
  enthalpy is  TOTEN    =       -97.09362488 eV   P V=        0.00004873

 d Force = 0.8078251E-09[-0.126E-07, 0.143E-07]  d Energy = 0.6888567E-06-0.688E-06
 d Force = 0.3753529E-03[ 0.375E-03, 0.375E-03]  d Ewald  = 0.9263875E-03-0.551E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1027


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0104: real time    0.0110
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0147: real time    0.0147
    CHARGE:  cpu time    0.0697: real time    0.0699
 writing wavefunctions
     LOOP+:  cpu time  447.9691: real time  449.1279


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.0970
    SETDIJ:  cpu time    0.0114: real time    0.0114
    TRIAL :  cpu time   98.9296: real time   99.1895
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   99.1108: real time   99.3716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3185412E-05  (-0.4795745E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437573 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.23358443
  Ewald energy   TEWEN  =     -1095.18811625
  -Hartree energ DENC   =      -716.06502477
  -exchange      EXHF   =        92.48603781
  -V(xc)+E(xc)   XCENC  =       120.80808632
  PAW double counting   =      3694.48591092    -3704.18754332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.74566943
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12487467 eV

  energy without entropy =      -95.12487467  energy(sigma->0) =      -95.12487467
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.0961
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.8473: real time   99.1009
    CORREC:  cpu time    0.0003: real time    0.0003
    EDDIAG:  cpu time   98.6505: real time   98.9078
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time  197.6691: real time  198.1804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3917603E-07  (-0.4034076E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437601 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.23358443
  Ewald energy   TEWEN  =     -1095.18811625
  -Hartree energ DENC   =      -716.06550645
  -exchange      EXHF   =        92.48605326
  -V(xc)+E(xc)   XCENC  =       120.80810529
  PAW double counting   =      3694.48017588    -3704.18181936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.74520711
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12487471 eV

  energy without entropy =      -95.12487471  energy(sigma->0) =      -95.12487471
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8990


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8781       2 -48.8786       3 -48.8785       4 -48.8782       5 -30.2255
       6 -30.2259       7 -30.2258       8 -30.2257       9 -60.7249      10 -60.7247
      11 -60.7249      12 -60.7247
 
 
 
 E-fermi :   3.4691     XC(G=0):  -8.4647     alpha+bet :-11.0000


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8222      2.00000
      2     -16.0545      2.00000
      3     -15.3447      2.00000
      4     -15.1415      2.00000
      5     -11.6728      2.00000
      6      -9.9352      2.00000
      7      -9.1914      2.00000
      8      -7.5209      2.00000
      9      -7.1652      2.00000
     10      -6.1876      2.00000
     11      -5.5194      2.00000
     12      -4.8257      2.00000
     13      -4.2478      2.00000
     14      -3.4889      2.00000
     15      -2.1471      2.00000
     16      -1.3389      2.00000
     17       1.3508      2.00000
     18       2.1793      2.00000
     19       3.0284      2.00000
     20       3.1367      2.00000
     21      10.4371      0.00000
     22      11.0840      0.00000
     23      11.2816      0.00000
     24      12.4097      0.00000
     25      12.9475      0.00000
     26      12.9610      0.00000
     27      14.3133      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3567      2.00000
      2     -16.8848      2.00000
      3     -15.7632      2.00000
      4     -15.1659      2.00000
      5     -11.1246      2.00000
      6     -10.5334      2.00000
      7      -9.4903      2.00000
      8      -7.0565      2.00000
      9      -6.5450      2.00000
     10      -5.0073      2.00000
     11      -4.8214      2.00000
     12      -4.3307      2.00000
     13      -4.1012      2.00000
     14      -3.6448      2.00000
     15      -2.8926      2.00000
     16      -2.0577      2.00000
     17       1.6366      2.00000
     18       1.6436      2.00000
     19       2.3045      2.00000
     20       2.6993      2.00000
     21      10.6568      0.00000
     22      11.9307      0.00000
     23      12.2615      0.00000
     24      12.3595      0.00000
     25      13.2072      0.00000
     26      13.2518      0.00000
     27      13.7567      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -18.9935      2.00000
      2     -18.9933      2.00000
      3     -15.1751      2.00000
      4     -15.1749      2.00000
      5     -11.7641      2.00000
      6     -11.7636      2.00000
      7      -6.6922      2.00000
      8      -6.6919      2.00000
      9      -5.9117      2.00000
     10      -5.9115      2.00000
     11      -4.7489      2.00000
     12      -4.7488      2.00000
     13      -3.0678      2.00000
     14      -3.0676      2.00000
     15      -2.8412      2.00000
     16      -2.8411      2.00000
     17       1.1295      2.00000
     18       1.1304      2.00000
     19       2.1064      2.00000
     20       2.1066      2.00000
     21      11.4710      0.00000
     22      11.4713      0.00000
     23      11.8633      0.00000
     24      11.8636      0.00000
     25      13.5807      0.00000
     26      13.5808      0.00000
     27      14.0036      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4476      2.00000
      2     -17.6957      2.00000
      3     -14.8618      2.00000
      4     -14.1501      2.00000
      5     -11.5666      2.00000
      6     -11.1474      2.00000
      7      -7.8292      2.00000
      8      -7.6319      2.00000
      9      -7.5220      2.00000
     10      -6.4603      2.00000
     11      -5.4716      2.00000
     12      -3.9578      2.00000
     13      -3.8147      2.00000
     14      -2.9814      2.00000
     15      -2.8903      2.00000
     16      -1.3305      2.00000
     17       1.0303      2.00000
     18       2.0463      2.00000
     19       2.5538      2.00000
     20       2.7782      2.00000
     21       9.8172      0.00000
     22      11.1929      0.00000
     23      12.0358      0.00000
     24      12.3674      0.00000
     25      12.6675      0.00000
     26      13.2892      0.00000
     27      13.6524      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9734      2.00000
      2     -17.3151      2.00000
      3     -16.5777      2.00000
      4     -14.7438      2.00000
      5     -11.5405      2.00000
      6      -9.6684      2.00000
      7      -9.0317      2.00000
      8      -6.9350      2.00000
      9      -6.4136      2.00000
     10      -5.6961      2.00000
     11      -5.4559      2.00000
     12      -3.8764      2.00000
     13      -3.7120      2.00000
     14      -3.0667      2.00000
     15      -2.7969      2.00000
     16      -1.8392      2.00000
     17       0.9741      2.00000
     18       1.5691      2.00000
     19       1.7026      2.00000
     20       2.5359      2.00000
     21      10.2824      0.00000
     22      11.4133      0.00000
     23      12.0672      0.00000
     24      12.6902      0.00000
     25      12.9077      0.00000
     26      13.4641      0.00000
     27      13.9141      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6615      2.00000
      2     -18.6229      2.00000
      3     -16.1933      2.00000
      4     -16.1504      2.00000
      5     -10.8176      2.00000
      6     -10.6743      2.00000
      7      -7.5981      2.00000
      8      -7.4367      2.00000
      9      -5.4068      2.00000
     10      -5.1081      2.00000
     11      -4.5552      2.00000
     12      -4.3630      2.00000
     13      -3.1020      2.00000
     14      -3.0625      2.00000
     15      -2.9688      2.00000
     16      -2.8200      2.00000
     17       0.8231      2.00000
     18       1.2069      2.00000
     19       1.2752      2.00000
     20       1.9380      2.00000
     21      11.1650      0.00000
     22      11.2551      0.00000
     23      11.9125      0.00000
     24      12.2528      0.00000
     25      13.2114      0.00000
     26      13.6762      0.00000
     27      14.2344      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0025      2.00000
      2     -17.2786      2.00000
      3     -16.5541      2.00000
      4     -14.7427      2.00000
      5     -11.4591      2.00000
      6      -9.7340      2.00000
      7      -9.0868      2.00000
      8      -7.0764      2.00000
      9      -6.2512      2.00000
     10      -5.7618      2.00000
     11      -5.3885      2.00000
     12      -3.9642      2.00000
     13      -3.7455      2.00000
     14      -3.2473      2.00000
     15      -2.7903      2.00000
     16      -1.8870      2.00000
     17       1.3749      2.00000
     18       1.6749      2.00000
     19       2.0216      2.00000
     20       2.1285      2.00000
     21      10.0122      0.00000
     22      11.8098      0.00000
     23      11.9714      0.00000
     24      12.9458      0.00000
     25      12.9962      0.00000
     26      13.6343      0.00000
     27      13.9305      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3851      2.00000
      2     -19.3359      2.00000
      3     -14.1976      2.00000
      4     -14.1731      2.00000
      5     -11.5255      2.00000
      6     -11.5012      2.00000
      7      -8.2836      2.00000
      8      -8.0980      2.00000
      9      -6.1386      2.00000
     10      -5.9247      2.00000
     11      -4.9208      2.00000
     12      -4.8539      2.00000
     13      -3.7585      2.00000
     14      -3.1147      2.00000
     15      -1.9389      2.00000
     16      -1.7136      2.00000
     17       1.0674      2.00000
     18       1.3781      2.00000
     19       2.0660      2.00000
     20       2.4230      2.00000
     21      10.3526      0.00000
     22      11.4321      0.00000
     23      12.1359      0.00000
     24      12.2738      0.00000
     25      12.7808      0.00000
     26      13.1010      0.00000
     27      14.3359      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9471      2.00000
      2     -18.8919      2.00000
      3     -15.7039      2.00000
      4     -15.6669      2.00000
      5     -10.6562      2.00000
      6     -10.4666      2.00000
      7      -7.3870      2.00000
      8      -7.2656      2.00000
      9      -6.6866      2.00000
     10      -6.5981      2.00000
     11      -4.5643      2.00000
     12      -4.3375      2.00000
     13      -3.5471      2.00000
     14      -2.9708      2.00000
     15      -2.0186      2.00000
     16      -1.9641      2.00000
     17       0.8130      2.00000
     18       1.0408      2.00000
     19       1.4425      2.00000
     20       2.1038      2.00000
     21      10.6954      0.00000
     22      11.2423      0.00000
     23      11.6912      0.00000
     24      12.5499      0.00000
     25      13.1199      0.00000
     26      13.5572      0.00000
     27      14.1329      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6614      2.00000
      2     -17.6606      2.00000
      3     -17.6057      2.00000
      4     -17.6056      2.00000
      5      -9.2405      2.00000
      6      -9.2332      2.00000
      7      -8.9512      2.00000
      8      -8.9446      2.00000
      9      -4.3126      2.00000
     10      -4.3079      2.00000
     11      -4.1602      2.00000
     12      -4.1570      2.00000
     13      -3.1971      2.00000
     14      -3.1852      2.00000
     15      -3.1319      2.00000
     16      -3.1194      2.00000
     17       0.4948      2.00000
     18       0.5017      2.00000
     19       1.3231      2.00000
     20       1.3282      2.00000
     21      11.6952      0.00000
     22      11.7045      0.00000
     23      12.1702      0.00000
     24      12.1742      0.00000
     25      13.2069      0.00000
     26      13.2310      0.00000
     27      13.6665      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7920      2.00000
      2     -16.1311      2.00000
      3     -15.3639      2.00000
      4     -15.1609      2.00000
      5     -11.6727      2.00000
      6      -9.8776      2.00000
      7      -9.3522      2.00000
      8      -7.6919      2.00000
      9      -6.7198      2.00000
     10      -6.1511      2.00000
     11      -5.2944      2.00000
     12      -5.0671      2.00000
     13      -3.8547      2.00000
     14      -3.4573      2.00000
     15      -2.2176      2.00000
     16      -1.3914      2.00000
     17       1.0466      2.00000
     18       2.1314      2.00000
     19       2.6171      2.00000
     20       3.4221      2.00000
     21      10.4565      0.00000
     22      10.7782      0.00000
     23      11.1600      0.00000
     24      11.4124      0.00000
     25      12.4769      0.00000
     26      12.9057      0.00000
     27      15.0913      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3146      2.00000
      2     -16.9176      2.00000
      3     -15.8602      2.00000
      4     -15.1808      2.00000
      5     -11.0355      2.00000
      6     -10.5958      2.00000
      7      -9.4619      2.00000
      8      -7.3711      2.00000
      9      -6.1241      2.00000
     10      -4.8768      2.00000
     11      -4.7267      2.00000
     12      -4.2450      2.00000
     13      -3.9122      2.00000
     14      -3.8031      2.00000
     15      -2.9588      2.00000
     16      -1.7928      2.00000
     17       1.0654      2.00000
     18       1.6381      2.00000
     19       1.7872      2.00000
     20       3.0949      2.00000
     21      10.4635      0.00000
     22      11.1356      0.00000
     23      12.0947      0.00000
     24      12.4521      0.00000
     25      12.8892      0.00000
     26      12.9532      0.00000
     27      14.2297      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0199      2.00000
      2     -18.9652      2.00000
      3     -15.2095      2.00000
      4     -15.1438      2.00000
      5     -11.8051      2.00000
      6     -11.7240      2.00000
      7      -6.6931      2.00000
      8      -6.6529      2.00000
      9      -6.1853      2.00000
     10      -5.5811      2.00000
     11      -4.9996      2.00000
     12      -4.5824      2.00000
     13      -3.0690      2.00000
     14      -3.0643      2.00000
     15      -2.8931      2.00000
     16      -2.7904      2.00000
     17       0.8408      2.00000
     18       1.5805      2.00000
     19       1.6006      2.00000
     20       2.5065      2.00000
     21      10.8875      0.00000
     22      11.8028      0.00000
     23      11.8070      0.00000
     24      12.0058      0.00000
     25      13.4886      0.00000
     26      13.6144      0.00000
     27      13.8471      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3563      2.00000
      2     -16.8838      2.00000
      3     -15.7643      2.00000
      4     -15.1665      2.00000
      5     -11.1279      2.00000
      6     -10.5359      2.00000
      7      -9.4899      2.00000
      8      -7.0629      2.00000
      9      -6.5353      2.00000
     10      -4.9960      2.00000
     11      -4.8278      2.00000
     12      -4.3239      2.00000
     13      -4.1058      2.00000
     14      -3.6457      2.00000
     15      -2.8907      2.00000
     16      -2.0558      2.00000
     17       1.6391      2.00000
     18       1.6397      2.00000
     19       2.3196      2.00000
     20       2.6854      2.00000
     21      10.6566      0.00000
     22      11.9149      0.00000
     23      12.2421      0.00000
     24      12.3616      0.00000
     25      13.2053      0.00000
     26      13.2421      0.00000
     27      13.7375      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4042      2.00000
      2     -17.7511      2.00000
      3     -14.8873      2.00000
      4     -14.2139      2.00000
      5     -11.5410      2.00000
      6     -11.2221      2.00000
      7      -7.8122      2.00000
      8      -7.5280      2.00000
      9      -7.3825      2.00000
     10      -6.6467      2.00000
     11      -4.9089      2.00000
     12      -4.0127      2.00000
     13      -3.7833      2.00000
     14      -3.0929      2.00000
     15      -2.8792      2.00000
     16      -1.2803      2.00000
     17       0.7107      2.00000
     18       1.9418      2.00000
     19       2.1401      2.00000
     20       3.1357      2.00000
     21      10.2276      0.00000
     22      10.8983      0.00000
     23      11.4135      0.00000
     24      11.8308      0.00000
     25      12.3767      0.00000
     26      13.1797      0.00000
     27      14.3693      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9427      2.00000
      2     -17.3529      2.00000
      3     -16.5993      2.00000
      4     -14.7482      2.00000
      5     -11.6214      2.00000
      6      -9.6036      2.00000
      7      -8.9779      2.00000
      8      -6.6597      2.00000
      9      -6.6466      2.00000
     10      -5.6634      2.00000
     11      -5.5446      2.00000
     12      -3.7387      2.00000
     13      -3.7104      2.00000
     14      -2.8913      2.00000
     15      -2.8250      2.00000
     16      -1.7824      2.00000
     17       0.6101      2.00000
     18       1.2615      2.00000
     19       1.7647      2.00000
     20       2.8059      2.00000
     21      10.4632      0.00000
     22      11.4499      0.00000
     23      11.6296      0.00000
     24      12.1666      0.00000
     25      13.0637      0.00000
     26      13.2178      0.00000
     27      13.9688      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6607      2.00000
      2     -18.6221      2.00000
      3     -16.1943      2.00000
      4     -16.1514      2.00000
      5     -10.8216      2.00000
      6     -10.6785      2.00000
      7      -7.5905      2.00000
      8      -7.4286      2.00000
      9      -5.4143      2.00000
     10      -5.1206      2.00000
     11      -4.5484      2.00000
     12      -4.3609      2.00000
     13      -3.1010      2.00000
     14      -3.0607      2.00000
     15      -2.9633      2.00000
     16      -2.8127      2.00000
     17       0.8311      2.00000
     18       1.2033      2.00000
     19       1.2752      2.00000
     20       1.9256      2.00000
     21      11.1581      0.00000
     22      11.2578      0.00000
     23      11.9167      0.00000
     24      12.2590      0.00000
     25      13.1956      0.00000
     26      13.6801      0.00000
     27      14.2363      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9727      2.00000
      2     -17.3158      2.00000
      3     -16.5762      2.00000
      4     -14.7454      2.00000
      5     -11.5442      2.00000
      6      -9.6665      2.00000
      7      -9.0383      2.00000
      8      -6.9295      2.00000
      9      -6.4163      2.00000
     10      -5.6842      2.00000
     11      -5.4566      2.00000
     12      -3.8724      2.00000
     13      -3.7202      2.00000
     14      -3.0623      2.00000
     15      -2.7964      2.00000
     16      -1.8354      2.00000
     17       0.9670      2.00000
     18       1.5723      2.00000
     19       1.7191      2.00000
     20       2.5183      2.00000
     21      10.2875      0.00000
     22      11.4043      0.00000
     23      12.0608      0.00000
     24      12.6817      0.00000
     25      12.8935      0.00000
     26      13.4864      0.00000
     27      13.9130      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3924      2.00000
      2     -19.3283      2.00000
      3     -14.1924      2.00000
      4     -14.1791      2.00000
      5     -11.5953      2.00000
      6     -11.4311      2.00000
      7      -8.2955      2.00000
      8      -8.0657      2.00000
      9      -6.1126      2.00000
     10      -5.9870      2.00000
     11      -4.9759      2.00000
     12      -4.7617      2.00000
     13      -3.8044      2.00000
     14      -3.1206      2.00000
     15      -1.9881      2.00000
     16      -1.6467      2.00000
     17       1.2645      2.00000
     18       1.3105      2.00000
     19       1.8131      2.00000
     20       2.5896      2.00000
     21      10.2828      0.00000
     22      11.6268      0.00000
     23      11.8544      0.00000
     24      12.3790      0.00000
     25      12.5093      0.00000
     26      13.3813      0.00000
     27      14.0668      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9473      2.00000
      2     -18.8917      2.00000
      3     -15.7037      2.00000
      4     -15.6672      2.00000
      5     -10.6590      2.00000
      6     -10.4637      2.00000
      7      -7.3820      2.00000
      8      -7.2707      2.00000
      9      -6.6858      2.00000
     10      -6.5992      2.00000
     11      -4.5668      2.00000
     12      -4.3323      2.00000
     13      -3.5529      2.00000
     14      -2.9678      2.00000
     15      -2.0162      2.00000
     16      -1.9663      2.00000
     17       0.8085      2.00000
     18       1.0475      2.00000
     19       1.4494      2.00000
     20       2.0947      2.00000
     21      10.6944      0.00000
     22      11.2474      0.00000
     23      11.6846      0.00000
     24      12.5525      0.00000
     25      13.1138      0.00000
     26      13.5608      0.00000
     27      14.1396      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6552      2.00000
      2     -17.6550      2.00000
      3     -17.6118      2.00000
      4     -17.6116      2.00000
      5      -9.1244      2.00000
      6      -9.1241      2.00000
      7      -9.0679      2.00000
      8      -9.0677      2.00000
      9      -4.3079      2.00000
     10      -4.3077      2.00000
     11      -4.1566      2.00000
     12      -4.1564      2.00000
     13      -3.1676      2.00000
     14      -3.1673      2.00000
     15      -3.1462      2.00000
     16      -3.1460      2.00000
     17       0.7621      2.00000
     18       0.7624      2.00000
     19       1.0306      2.00000
     20       1.0309      2.00000
     21      11.7969      0.00000
     22      11.7972      0.00000
     23      12.1751      0.00000
     24      12.1754      0.00000
     25      13.3927      0.00000
     26      13.3931      0.00000
     27      13.5428      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9472      2.00000
      2     -18.8918      2.00000
      3     -15.7036      2.00000
      4     -15.6672      2.00000
      5     -10.6588      2.00000
      6     -10.4637      2.00000
      7      -7.3821      2.00000
      8      -7.2707      2.00000
      9      -6.6856      2.00000
     10      -6.5993      2.00000
     11      -4.5669      2.00000
     12      -4.3321      2.00000
     13      -3.5531      2.00000
     14      -2.9679      2.00000
     15      -2.0163      2.00000
     16      -1.9662      2.00000
     17       0.8083      2.00000
     18       1.0475      2.00000
     19       1.4498      2.00000
     20       2.0946      2.00000
     21      10.6946      0.00000
     22      11.2473      0.00000
     23      11.6848      0.00000
     24      12.5524      0.00000
     25      13.1139      0.00000
     26      13.5608      0.00000
     27      14.1379      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4476      2.00000
      2     -17.6957      2.00000
      3     -14.8618      2.00000
      4     -14.1501      2.00000
      5     -11.5666      2.00000
      6     -11.1475      2.00000
      7      -7.8294      2.00000
      8      -7.6320      2.00000
      9      -7.5219      2.00000
     10      -6.4604      2.00000
     11      -5.4714      2.00000
     12      -3.9577      2.00000
     13      -3.8147      2.00000
     14      -2.9814      2.00000
     15      -2.8901      2.00000
     16      -1.3305      2.00000
     17       1.0305      2.00000
     18       2.0463      2.00000
     19       2.5537      2.00000
     20       2.7780      2.00000
     21       9.8172      0.00000
     22      11.1932      0.00000
     23      12.0358      0.00000
     24      12.3671      0.00000
     25      12.6675      0.00000
     26      13.2881      0.00000
     27      13.6523      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9734      2.00000
      2     -17.3150      2.00000
      3     -16.5776      2.00000
      4     -14.7440      2.00000
      5     -11.5405      2.00000
      6      -9.6686      2.00000
      7      -9.0315      2.00000
      8      -6.9349      2.00000
      9      -6.4137      2.00000
     10      -5.6961      2.00000
     11      -5.4558      2.00000
     12      -3.8764      2.00000
     13      -3.7118      2.00000
     14      -3.0665      2.00000
     15      -2.7971      2.00000
     16      -1.8391      2.00000
     17       0.9746      2.00000
     18       1.5689      2.00000
     19       1.7026      2.00000
     20       2.5356      2.00000
     21      10.2825      0.00000
     22      11.4133      0.00000
     23      12.0672      0.00000
     24      12.6905      0.00000
     25      12.9075      0.00000
     26      13.4635      0.00000
     27      13.9136      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6615      2.00000
      2     -18.6230      2.00000
      3     -16.1931      2.00000
      4     -16.1505      2.00000
      5     -10.8177      2.00000
      6     -10.6741      2.00000
      7      -7.5979      2.00000
      8      -7.4369      2.00000
      9      -5.4070      2.00000
     10      -5.1079      2.00000
     11      -4.5553      2.00000
     12      -4.3629      2.00000
     13      -3.1019      2.00000
     14      -3.0625      2.00000
     15      -2.9687      2.00000
     16      -2.8201      2.00000
     17       0.8232      2.00000
     18       1.2070      2.00000
     19       1.2754      2.00000
     20       1.9376      2.00000
     21      11.1649      0.00000
     22      11.2550      0.00000
     23      11.9123      0.00000
     24      12.2530      0.00000
     25      13.2117      0.00000
     26      13.6764      0.00000
     27      14.2341      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0025      2.00000
      2     -17.2786      2.00000
      3     -16.5542      2.00000
      4     -14.7425      2.00000
      5     -11.4592      2.00000
      6      -9.7338      2.00000
      7      -9.0869      2.00000
      8      -7.0765      2.00000
      9      -6.2512      2.00000
     10      -5.7617      2.00000
     11      -5.3884      2.00000
     12      -3.9640      2.00000
     13      -3.7456      2.00000
     14      -3.2475      2.00000
     15      -2.7902      2.00000
     16      -1.8871      2.00000
     17       1.3747      2.00000
     18       1.6750      2.00000
     19       2.0218      2.00000
     20       2.1284      2.00000
     21      10.0121      0.00000
     22      11.8100      0.00000
     23      11.9713      0.00000
     24      12.9459      0.00000
     25      12.9964      0.00000
     26      13.6343      0.00000
     27      13.9305      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7611      2.00000
      2     -16.2080      2.00000
      3     -15.3829      2.00000
      4     -15.1800      2.00000
      5     -11.6730      2.00000
      6      -9.8196      2.00000
      7      -9.4889      2.00000
      8      -7.7544      2.00000
      9      -6.3783      2.00000
     10      -6.1132      2.00000
     11      -5.2402      2.00000
     12      -5.0353      2.00000
     13      -3.5712      2.00000
     14      -3.4195      2.00000
     15      -2.3343      2.00000
     16      -1.4486      2.00000
     17       0.7913      2.00000
     18       2.1872      2.00000
     19       2.4067      2.00000
     20       3.3813      2.00000
     21      10.2941      0.00000
     22      10.5232      0.00000
     23      10.8458      0.00000
     24      11.3564      0.00000
     25      11.9234      0.00000
     26      12.8285      0.00000
     27      15.4568      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3142      2.00000
      2     -16.9166      2.00000
      3     -15.8613      2.00000
      4     -15.1813      2.00000
      5     -11.0388      2.00000
      6     -10.5981      2.00000
      7      -9.4615      2.00000
      8      -7.3729      2.00000
      9      -6.1192      2.00000
     10      -4.8708      2.00000
     11      -4.7249      2.00000
     12      -4.2367      2.00000
     13      -3.9205      2.00000
     14      -3.8056      2.00000
     15      -2.9562      2.00000
     16      -1.7911      2.00000
     17       1.0609      2.00000
     18       1.6523      2.00000
     19       1.7900      2.00000
     20       3.0817      2.00000
     21      10.4571      0.00000
     22      11.1311      0.00000
     23      12.0887      0.00000
     24      12.4435      0.00000
     25      12.8828      0.00000
     26      12.9523      0.00000
     27      14.2114      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.9924      2.00000
      2     -18.9922      2.00000
      3     -15.1769      2.00000
      4     -15.1767      2.00000
      5     -11.7680      2.00000
      6     -11.7675      2.00000
      7      -6.6801      2.00000
      8      -6.6798      2.00000
      9      -5.9262      2.00000
     10      -5.9261      2.00000
     11      -4.7416      2.00000
     12      -4.7414      2.00000
     13      -3.0580      2.00000
     14      -3.0579      2.00000
     15      -2.8430      2.00000
     16      -2.8430      2.00000
     17       1.1434      2.00000
     18       1.1444      2.00000
     19       2.0901      2.00000
     20       2.0903      2.00000
     21      11.4523      0.00000
     22      11.4530      0.00000
     23      11.8603      0.00000
     24      11.8609      0.00000
     25      13.5720      0.00000
     26      13.5721      0.00000
     27      13.9939      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4042      2.00000
      2     -17.7511      2.00000
      3     -14.8873      2.00000
      4     -14.2139      2.00000
      5     -11.5410      2.00000
      6     -11.2221      2.00000
      7      -7.8123      2.00000
      8      -7.5280      2.00000
      9      -7.3825      2.00000
     10      -6.6467      2.00000
     11      -4.9087      2.00000
     12      -4.0126      2.00000
     13      -3.7833      2.00000
     14      -3.0927      2.00000
     15      -2.8791      2.00000
     16      -1.2803      2.00000
     17       0.7109      2.00000
     18       1.9417      2.00000
     19       2.1401      2.00000
     20       3.1356      2.00000
     21      10.2275      0.00000
     22      10.8982      0.00000
     23      11.4135      0.00000
     24      11.8312      0.00000
     25      12.3763      0.00000
     26      13.1797      0.00000
     27      14.3684      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9727      2.00000
      2     -17.3159      2.00000
      3     -16.5763      2.00000
      4     -14.7453      2.00000
      5     -11.5443      2.00000
      6      -9.6665      2.00000
      7      -9.0384      2.00000
      8      -6.9296      2.00000
      9      -6.4164      2.00000
     10      -5.6841      2.00000
     11      -5.4565      2.00000
     12      -3.8721      2.00000
     13      -3.7202      2.00000
     14      -3.0622      2.00000
     15      -2.7965      2.00000
     16      -1.8355      2.00000
     17       0.9671      2.00000
     18       1.5723      2.00000
     19       1.7189      2.00000
     20       2.5182      2.00000
     21      10.2874      0.00000
     22      11.4044      0.00000
     23      12.0607      0.00000
     24      12.6820      0.00000
     25      12.8935      0.00000
     26      13.4859      0.00000
     27      13.9130      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6607      2.00000
      2     -18.6221      2.00000
      3     -16.1942      2.00000
      4     -16.1515      2.00000
      5     -10.8217      2.00000
      6     -10.6784      2.00000
      7      -7.5906      2.00000
      8      -7.4286      2.00000
      9      -5.4144      2.00000
     10      -5.1205      2.00000
     11      -4.5484      2.00000
     12      -4.3609      2.00000
     13      -3.1009      2.00000
     14      -3.0607      2.00000
     15      -2.9633      2.00000
     16      -2.8129      2.00000
     17       0.8311      2.00000
     18       1.2035      2.00000
     19       1.2749      2.00000
     20       1.9256      2.00000
     21      11.1580      0.00000
     22      11.2579      0.00000
     23      11.9165      0.00000
     24      12.2594      0.00000
     25      13.1957      0.00000
     26      13.6800      0.00000
     27      14.2366      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9428      2.00000
      2     -17.3528      2.00000
      3     -16.5993      2.00000
      4     -14.7483      2.00000
      5     -11.6214      2.00000
      6      -9.6037      2.00000
      7      -8.9777      2.00000
      8      -6.6595      2.00000
      9      -6.6467      2.00000
     10      -5.6635      2.00000
     11      -5.5447      2.00000
     12      -3.7388      2.00000
     13      -3.7103      2.00000
     14      -2.8915      2.00000
     15      -2.8250      2.00000
     16      -1.7823      2.00000
     17       0.6103      2.00000
     18       1.2615      2.00000
     19       1.7647      2.00000
     20       2.8058      2.00000
     21      10.4633      0.00000
     22      11.4495      0.00000
     23      11.6297      0.00000
     24      12.1667      0.00000
     25      13.0634      0.00000
     26      13.2179      0.00000
     27      13.9689      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3852      2.00000
      2     -19.3358      2.00000
      3     -14.1977      2.00000
      4     -14.1730      2.00000
      5     -11.5253      2.00000
      6     -11.5015      2.00000
      7      -8.2839      2.00000
      8      -8.0979      2.00000
      9      -6.1385      2.00000
     10      -5.9244      2.00000
     11      -4.9208      2.00000
     12      -4.8539      2.00000
     13      -3.7582      2.00000
     14      -3.1148      2.00000
     15      -1.9385      2.00000
     16      -1.7137      2.00000
     17       1.0677      2.00000
     18       1.3780      2.00000
     19       2.0656      2.00000
     20       2.4230      2.00000
     21      10.3524      0.00000
     22      11.4319      0.00000
     23      12.1359      0.00000
     24      12.2743      0.00000
     25      12.7807      0.00000
     26      13.1004      0.00000
     27      14.3354      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9471      2.00000
      2     -18.8919      2.00000
      3     -15.7038      2.00000
      4     -15.6670      2.00000
      5     -10.6562      2.00000
      6     -10.4668      2.00000
      7      -7.3870      2.00000
      8      -7.2655      2.00000
      9      -6.6864      2.00000
     10      -6.5981      2.00000
     11      -4.5644      2.00000
     12      -4.3374      2.00000
     13      -3.5468      2.00000
     14      -2.9709      2.00000
     15      -2.0186      2.00000
     16      -1.9641      2.00000
     17       0.8133      2.00000
     18       1.0406      2.00000
     19       1.4425      2.00000
     20       2.1035      2.00000
     21      10.6955      0.00000
     22      11.2424      0.00000
     23      11.6912      0.00000
     24      12.5500      0.00000
     25      13.1201      0.00000
     26      13.5567      0.00000
     27      14.1331      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6613      2.00000
      2     -17.6605      2.00000
      3     -17.6059      2.00000
      4     -17.6055      2.00000
      5      -9.2403      2.00000
      6      -9.2336      2.00000
      7      -8.9511      2.00000
      8      -8.9447      2.00000
      9      -4.3126      2.00000
     10      -4.3077      2.00000
     11      -4.1603      2.00000
     12      -4.1572      2.00000
     13      -3.1973      2.00000
     14      -3.1850      2.00000
     15      -3.1319      2.00000
     16      -3.1193      2.00000
     17       0.4951      2.00000
     18       0.5020      2.00000
     19       1.3230      2.00000
     20       1.3278      2.00000
     21      11.6952      0.00000
     22      11.7047      0.00000
     23      12.1704      0.00000
     24      12.1741      0.00000
     25      13.2072      0.00000
     26      13.2307      0.00000
     27      13.6741      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.601  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.942  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.749   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.743   0.001
 -0.002  -0.003   0.001  -0.000  -3.947  -0.002   0.001   7.751
  0.008   0.010   7.749   0.003  -0.002 -17.319  -0.007   0.003
 -0.017  -0.022   0.003   7.743   0.001  -0.007 -17.305  -0.004
  0.006   0.008  -0.002   0.001   7.751   0.003  -0.004 -17.322
 total augmentation occupancy for first ion, spin component:           1
  7.311  -3.232  -0.094   0.084  -0.006  -0.025   0.032  -0.007
 -3.232   1.523   0.097  -0.135   0.035   0.017  -0.024   0.006
 -0.094   0.097   1.527  -0.077   0.011   0.139   0.004  -0.003
  0.084  -0.135  -0.077   1.627  -0.056   0.004   0.130   0.002
 -0.006   0.035   0.011  -0.056   1.492  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0035: real time    0.0035
    FORHF :  cpu time  150.7517: real time  151.1446
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.1164: real time    0.1168
    FORCOR:  cpu time    0.0981: real time    0.0983
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96880

 E6    (eV) :    -1.0410
 E8    (eV) :    -0.9278
 % E8        : 47.13
    FORVDW:  cpu time    0.1451: real time    0.1458

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.23358    91.23358    91.23358
  Ewald     172.28202    -3.33835 -1264.13404    -0.00233     0.03194    -1.31709
  Hartree   581.17141   480.68739  -345.79303     0.00013     0.02009    -0.83355
  E(xc)    -131.27388  -131.47459  -132.24071    -0.00004     0.00005    -0.00023
  Local   -1278.35648 -1011.71296  1034.84272     0.00154    -0.05093     2.09666
  n-local   -71.43107   -74.55311   -82.99970    -0.00008     0.00014    -0.01167
  augment     2.50146     2.90493     4.27937     0.00002    -0.00009     0.00152
  Kinetic   672.91226   685.50878   734.17855     0.00130    -0.00144     0.06043
  Fock      -37.05439   -37.22769   -37.46645    -0.00000     0.00000     0.00011
  vdW        -1.97726    -2.00930    -1.89507    -0.00000    -0.00001    -0.00029
  -------------------------------------------------------------------------------------
  Total       0.00765     0.01869     0.00522     0.00053    -0.00025    -0.00410
  in kB       0.15693     0.38348     0.10707     0.01095    -0.00518    -0.08419
  external pressure =        0.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.08
      direct lattice vectors                 reciprocal lattice vectors
     3.984948221  0.000054417 -0.003530612     0.251039761  0.000005150  0.107757360
    -0.000116870  4.287863509  0.000067330     0.000093742  0.233214663  0.109399546
    -1.962155326 -2.143574550  4.571289090     0.000193888 -0.000003431  0.218838289

  length of vectors
     3.984949786  4.287863511  5.416793269     0.273189696  0.257599202  0.218838375


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.653E+01 -.350E+02 0.115E+03   0.832E+01 0.375E+02 -.120E+03   -.172E+01 -.243E+01 0.489E+01
   -.678E+01 0.350E+02 -.115E+03   0.858E+01 -.376E+02 0.120E+03   -.172E+01 0.243E+01 -.489E+01
   -.676E+01 -.350E+02 -.115E+03   0.856E+01 0.376E+02 0.120E+03   -.172E+01 -.243E+01 -.489E+01
   -.654E+01 0.350E+02 0.115E+03   0.832E+01 -.375E+02 -.120E+03   -.172E+01 0.243E+01 0.489E+01
   -.974E+01 -.238E+02 0.605E+02   0.113E+02 0.262E+02 -.661E+02   -.155E+01 -.229E+01 0.540E+01
   -.991E+01 0.238E+02 -.605E+02   0.115E+02 -.262E+02 0.661E+02   -.156E+01 0.229E+01 -.540E+01
   -.991E+01 -.238E+02 -.605E+02   0.115E+02 0.262E+02 0.661E+02   -.156E+01 -.229E+01 -.540E+01
   -.974E+01 0.238E+02 0.605E+02   0.113E+02 -.262E+02 -.661E+02   -.155E+01 0.229E+01 0.540E+01
   0.123E+02 -.395E+02 0.126E+03   -.200E+02 0.505E+02 -.143E+03   0.710E+01 -.102E+02 0.162E+02
   0.121E+02 0.395E+02 -.126E+03   -.198E+02 -.505E+02 0.143E+03   0.707E+01 0.102E+02 -.162E+02
   0.121E+02 -.395E+02 -.126E+03   -.198E+02 0.505E+02 0.143E+03   0.707E+01 -.102E+02 -.162E+02
   0.123E+02 0.395E+02 0.126E+03   -.200E+02 -.505E+02 -.143E+03   0.710E+01 0.102E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.556E-03 0.420E-02   0.000E+00 0.000E+00 -.284E-13   0.152E+02 0.289E-03 -.368E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.33923      1.71465      4.09331        -0.002198      0.002705     -0.004386
      0.31004      0.32737      0.72103        -0.002309     -0.001638      0.001468
      2.30251      1.71425      0.71930        -0.002342      0.001752      0.001637
     -1.65320      0.32774      4.09517        -0.002247     -0.003037     -0.005138
      0.62422      2.12511      3.12557        -0.002564      0.002450      0.001340
      0.59715     -0.08306      1.68820         0.001276     -0.002722      0.000520
      2.58985      2.12449      1.68650         0.000228      0.003270      0.000336
      2.61680     -0.08283      3.12398        -0.002729     -0.001929      0.001139
     -1.12305      1.66903      4.18275         0.001959      0.002320     -0.000776
      2.83253      0.37301      0.63051         0.004349     -0.002445      0.003175
      0.84003      1.66868      0.63249         0.004536      0.001698      0.002071
      0.86946      0.37338      4.18101         0.002042     -0.002424     -0.001387
 -----------------------------------------------------------------------------------
    total drift:                                0.000792     -0.000342     -0.000175


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09367379 eV

  energy  without entropy=      -97.09367379  energy(sigma->0) =      -97.09367379
  enthalpy is  TOTEN    =       -97.09362505 eV   P V=        0.00004873

 d Force = 0.1336939E-07[ 0.143E-07, 0.124E-07]  d Energy = 0.1693114E-06-0.156E-06
 d Force =-0.3694989E-03[-0.369E-03,-0.369E-03]  d Ewald  =-0.9119388E-03 0.542E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1023: real time    0.1026


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0104: real time    0.0109
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0148: real time    0.0148
    CHARGE:  cpu time    0.0700: real time    0.0702
 writing wavefunctions
     LOOP+:  cpu time  448.3348: real time  449.5041


--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.0958
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   98.8556: real time   99.1161
    CORREC:  cpu time    0.0003: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   99.0290: real time   99.2906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1154406E-06  (-0.1624117E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437610 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.23358235
  Ewald energy   TEWEN  =     -1095.18810201
  -Hartree energ DENC   =      -716.06576492
  -exchange      EXHF   =        92.48605257
  -V(xc)+E(xc)   XCENC  =       120.80811405
  PAW double counting   =      3694.47536945    -3704.17702184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.74496405
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12487478 eV

  energy without entropy =      -95.12487478  energy(sigma->0) =      -95.12487478
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.0966
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   98.8492: real time   99.6410
    CORREC:  cpu time    0.0006: real time    0.0393
    EDDIAG:  cpu time   98.3445: real time   98.7077
    CHARGE:  cpu time    0.0699: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time  197.3654: real time  198.5596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1176295E-07  (-0.1586212E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437625 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.23358235
  Ewald energy   TEWEN  =     -1095.18810201
  -Hartree energ DENC   =      -716.06561911
  -exchange      EXHF   =        92.48603808
  -V(xc)+E(xc)   XCENC  =       120.80810664
  PAW double counting   =      3694.47498430    -3704.17663834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.74509353
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12487480 eV

  energy without entropy =      -95.12487480  energy(sigma->0) =      -95.12487480
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0147


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8781       2 -48.8786       3 -48.8784       4 -48.8782       5 -30.2255
       6 -30.2259       7 -30.2258       8 -30.2257       9 -60.7249      10 -60.7247
      11 -60.7249      12 -60.7247
 
 
 
 E-fermi :   3.4693     XC(G=0):  -8.4647     alpha+bet :-11.0000


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8222      2.00000
      2     -16.0545      2.00000
      3     -15.3447      2.00000
      4     -15.1414      2.00000
      5     -11.6728      2.00000
      6      -9.9352      2.00000
      7      -9.1914      2.00000
      8      -7.5209      2.00000
      9      -7.1652      2.00000
     10      -6.1876      2.00000
     11      -5.5194      2.00000
     12      -4.8257      2.00000
     13      -4.2478      2.00000
     14      -3.4889      2.00000
     15      -2.1471      2.00000
     16      -1.3389      2.00000
     17       1.3508      2.00000
     18       2.1793      2.00000
     19       3.0284      2.00000
     20       3.1367      2.00000
     21      10.4371      0.00000
     22      11.0840      0.00000
     23      11.2816      0.00000
     24      12.4097      0.00000
     25      12.9476      0.00000
     26      12.9610      0.00000
     27      14.3133      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3567      2.00000
      2     -16.8848      2.00000
      3     -15.7632      2.00000
      4     -15.1659      2.00000
      5     -11.1246      2.00000
      6     -10.5334      2.00000
      7      -9.4903      2.00000
      8      -7.0565      2.00000
      9      -6.5450      2.00000
     10      -5.0073      2.00000
     11      -4.8214      2.00000
     12      -4.3307      2.00000
     13      -4.1012      2.00000
     14      -3.6448      2.00000
     15      -2.8926      2.00000
     16      -2.0577      2.00000
     17       1.6366      2.00000
     18       1.6436      2.00000
     19       2.3045      2.00000
     20       2.6993      2.00000
     21      10.6568      0.00000
     22      11.9307      0.00000
     23      12.2615      0.00000
     24      12.3595      0.00000
     25      13.2072      0.00000
     26      13.2518      0.00000
     27      13.7567      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -18.9935      2.00000
      2     -18.9933      2.00000
      3     -15.1751      2.00000
      4     -15.1749      2.00000
      5     -11.7641      2.00000
      6     -11.7636      2.00000
      7      -6.6922      2.00000
      8      -6.6919      2.00000
      9      -5.9117      2.00000
     10      -5.9115      2.00000
     11      -4.7489      2.00000
     12      -4.7488      2.00000
     13      -3.0678      2.00000
     14      -3.0676      2.00000
     15      -2.8412      2.00000
     16      -2.8411      2.00000
     17       1.1295      2.00000
     18       1.1304      2.00000
     19       2.1064      2.00000
     20       2.1066      2.00000
     21      11.4710      0.00000
     22      11.4713      0.00000
     23      11.8633      0.00000
     24      11.8636      0.00000
     25      13.5807      0.00000
     26      13.5808      0.00000
     27      14.0036      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4476      2.00000
      2     -17.6957      2.00000
      3     -14.8618      2.00000
      4     -14.1501      2.00000
      5     -11.5666      2.00000
      6     -11.1474      2.00000
      7      -7.8292      2.00000
      8      -7.6319      2.00000
      9      -7.5220      2.00000
     10      -6.4603      2.00000
     11      -5.4716      2.00000
     12      -3.9578      2.00000
     13      -3.8147      2.00000
     14      -2.9814      2.00000
     15      -2.8903      2.00000
     16      -1.3305      2.00000
     17       1.0303      2.00000
     18       2.0463      2.00000
     19       2.5538      2.00000
     20       2.7782      2.00000
     21       9.8172      0.00000
     22      11.1929      0.00000
     23      12.0358      0.00000
     24      12.3674      0.00000
     25      12.6675      0.00000
     26      13.2892      0.00000
     27      13.6524      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9734      2.00000
      2     -17.3151      2.00000
      3     -16.5777      2.00000
      4     -14.7438      2.00000
      5     -11.5405      2.00000
      6      -9.6684      2.00000
      7      -9.0317      2.00000
      8      -6.9350      2.00000
      9      -6.4136      2.00000
     10      -5.6961      2.00000
     11      -5.4559      2.00000
     12      -3.8764      2.00000
     13      -3.7120      2.00000
     14      -3.0667      2.00000
     15      -2.7969      2.00000
     16      -1.8392      2.00000
     17       0.9741      2.00000
     18       1.5691      2.00000
     19       1.7026      2.00000
     20       2.5359      2.00000
     21      10.2824      0.00000
     22      11.4133      0.00000
     23      12.0672      0.00000
     24      12.6902      0.00000
     25      12.9078      0.00000
     26      13.4641      0.00000
     27      13.9141      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6615      2.00000
      2     -18.6229      2.00000
      3     -16.1932      2.00000
      4     -16.1504      2.00000
      5     -10.8176      2.00000
      6     -10.6743      2.00000
      7      -7.5981      2.00000
      8      -7.4367      2.00000
      9      -5.4068      2.00000
     10      -5.1081      2.00000
     11      -4.5552      2.00000
     12      -4.3630      2.00000
     13      -3.1020      2.00000
     14      -3.0625      2.00000
     15      -2.9688      2.00000
     16      -2.8200      2.00000
     17       0.8231      2.00000
     18       1.2069      2.00000
     19       1.2752      2.00000
     20       1.9380      2.00000
     21      11.1650      0.00000
     22      11.2551      0.00000
     23      11.9125      0.00000
     24      12.2528      0.00000
     25      13.2114      0.00000
     26      13.6762      0.00000
     27      14.2344      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0025      2.00000
      2     -17.2786      2.00000
      3     -16.5541      2.00000
      4     -14.7427      2.00000
      5     -11.4591      2.00000
      6      -9.7339      2.00000
      7      -9.0868      2.00000
      8      -7.0764      2.00000
      9      -6.2512      2.00000
     10      -5.7618      2.00000
     11      -5.3885      2.00000
     12      -3.9642      2.00000
     13      -3.7455      2.00000
     14      -3.2473      2.00000
     15      -2.7903      2.00000
     16      -1.8870      2.00000
     17       1.3749      2.00000
     18       1.6749      2.00000
     19       2.0216      2.00000
     20       2.1285      2.00000
     21      10.0122      0.00000
     22      11.8098      0.00000
     23      11.9714      0.00000
     24      12.9458      0.00000
     25      12.9962      0.00000
     26      13.6343      0.00000
     27      13.9305      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3851      2.00000
      2     -19.3359      2.00000
      3     -14.1976      2.00000
      4     -14.1730      2.00000
      5     -11.5254      2.00000
      6     -11.5012      2.00000
      7      -8.2836      2.00000
      8      -8.0980      2.00000
      9      -6.1386      2.00000
     10      -5.9247      2.00000
     11      -4.9208      2.00000
     12      -4.8539      2.00000
     13      -3.7585      2.00000
     14      -3.1147      2.00000
     15      -1.9389      2.00000
     16      -1.7136      2.00000
     17       1.0674      2.00000
     18       1.3781      2.00000
     19       2.0660      2.00000
     20       2.4230      2.00000
     21      10.3526      0.00000
     22      11.4321      0.00000
     23      12.1359      0.00000
     24      12.2738      0.00000
     25      12.7808      0.00000
     26      13.1011      0.00000
     27      14.3359      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9471      2.00000
      2     -18.8919      2.00000
      3     -15.7039      2.00000
      4     -15.6669      2.00000
      5     -10.6562      2.00000
      6     -10.4666      2.00000
      7      -7.3870      2.00000
      8      -7.2656      2.00000
      9      -6.6866      2.00000
     10      -6.5981      2.00000
     11      -4.5643      2.00000
     12      -4.3375      2.00000
     13      -3.5471      2.00000
     14      -2.9708      2.00000
     15      -2.0186      2.00000
     16      -1.9641      2.00000
     17       0.8130      2.00000
     18       1.0408      2.00000
     19       1.4425      2.00000
     20       2.1038      2.00000
     21      10.6954      0.00000
     22      11.2423      0.00000
     23      11.6912      0.00000
     24      12.5499      0.00000
     25      13.1199      0.00000
     26      13.5573      0.00000
     27      14.1329      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6614      2.00000
      2     -17.6606      2.00000
      3     -17.6057      2.00000
      4     -17.6056      2.00000
      5      -9.2405      2.00000
      6      -9.2332      2.00000
      7      -8.9512      2.00000
      8      -8.9446      2.00000
      9      -4.3126      2.00000
     10      -4.3079      2.00000
     11      -4.1602      2.00000
     12      -4.1570      2.00000
     13      -3.1971      2.00000
     14      -3.1852      2.00000
     15      -3.1319      2.00000
     16      -3.1194      2.00000
     17       0.4948      2.00000
     18       0.5017      2.00000
     19       1.3231      2.00000
     20       1.3282      2.00000
     21      11.6952      0.00000
     22      11.7045      0.00000
     23      12.1702      0.00000
     24      12.1742      0.00000
     25      13.2069      0.00000
     26      13.2310      0.00000
     27      13.6665      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7920      2.00000
      2     -16.1311      2.00000
      3     -15.3639      2.00000
      4     -15.1609      2.00000
      5     -11.6726      2.00000
      6      -9.8776      2.00000
      7      -9.3522      2.00000
      8      -7.6918      2.00000
      9      -6.7198      2.00000
     10      -6.1511      2.00000
     11      -5.2944      2.00000
     12      -5.0671      2.00000
     13      -3.8547      2.00000
     14      -3.4573      2.00000
     15      -2.2176      2.00000
     16      -1.3914      2.00000
     17       1.0466      2.00000
     18       2.1314      2.00000
     19       2.6171      2.00000
     20       3.4221      2.00000
     21      10.4565      0.00000
     22      10.7782      0.00000
     23      11.1600      0.00000
     24      11.4124      0.00000
     25      12.4769      0.00000
     26      12.9057      0.00000
     27      15.0913      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3146      2.00000
      2     -16.9176      2.00000
      3     -15.8602      2.00000
      4     -15.1808      2.00000
      5     -11.0355      2.00000
      6     -10.5958      2.00000
      7      -9.4619      2.00000
      8      -7.3711      2.00000
      9      -6.1241      2.00000
     10      -4.8768      2.00000
     11      -4.7267      2.00000
     12      -4.2450      2.00000
     13      -3.9122      2.00000
     14      -3.8031      2.00000
     15      -2.9588      2.00000
     16      -1.7928      2.00000
     17       1.0654      2.00000
     18       1.6381      2.00000
     19       1.7872      2.00000
     20       3.0949      2.00000
     21      10.4635      0.00000
     22      11.1356      0.00000
     23      12.0947      0.00000
     24      12.4521      0.00000
     25      12.8892      0.00000
     26      12.9532      0.00000
     27      14.2297      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0199      2.00000
      2     -18.9652      2.00000
      3     -15.2094      2.00000
      4     -15.1438      2.00000
      5     -11.8051      2.00000
      6     -11.7240      2.00000
      7      -6.6931      2.00000
      8      -6.6529      2.00000
      9      -6.1853      2.00000
     10      -5.5811      2.00000
     11      -4.9996      2.00000
     12      -4.5824      2.00000
     13      -3.0690      2.00000
     14      -3.0643      2.00000
     15      -2.8931      2.00000
     16      -2.7903      2.00000
     17       0.8408      2.00000
     18       1.5805      2.00000
     19       1.6006      2.00000
     20       2.5065      2.00000
     21      10.8875      0.00000
     22      11.8028      0.00000
     23      11.8070      0.00000
     24      12.0058      0.00000
     25      13.4886      0.00000
     26      13.6144      0.00000
     27      13.8471      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3563      2.00000
      2     -16.8838      2.00000
      3     -15.7643      2.00000
      4     -15.1665      2.00000
      5     -11.1279      2.00000
      6     -10.5359      2.00000
      7      -9.4899      2.00000
      8      -7.0629      2.00000
      9      -6.5353      2.00000
     10      -4.9960      2.00000
     11      -4.8278      2.00000
     12      -4.3239      2.00000
     13      -4.1057      2.00000
     14      -3.6456      2.00000
     15      -2.8907      2.00000
     16      -2.0558      2.00000
     17       1.6391      2.00000
     18       1.6397      2.00000
     19       2.3196      2.00000
     20       2.6854      2.00000
     21      10.6566      0.00000
     22      11.9149      0.00000
     23      12.2421      0.00000
     24      12.3616      0.00000
     25      13.2053      0.00000
     26      13.2421      0.00000
     27      13.7375      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4042      2.00000
      2     -17.7511      2.00000
      3     -14.8873      2.00000
      4     -14.2138      2.00000
      5     -11.5410      2.00000
      6     -11.2221      2.00000
      7      -7.8122      2.00000
      8      -7.5280      2.00000
      9      -7.3825      2.00000
     10      -6.6467      2.00000
     11      -4.9089      2.00000
     12      -4.0127      2.00000
     13      -3.7833      2.00000
     14      -3.0929      2.00000
     15      -2.8792      2.00000
     16      -1.2803      2.00000
     17       0.7107      2.00000
     18       1.9418      2.00000
     19       2.1401      2.00000
     20       3.1357      2.00000
     21      10.2276      0.00000
     22      10.8983      0.00000
     23      11.4135      0.00000
     24      11.8308      0.00000
     25      12.3767      0.00000
     26      13.1797      0.00000
     27      14.3693      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9427      2.00000
      2     -17.3529      2.00000
      3     -16.5993      2.00000
      4     -14.7482      2.00000
      5     -11.6214      2.00000
      6      -9.6035      2.00000
      7      -8.9778      2.00000
      8      -6.6597      2.00000
      9      -6.6466      2.00000
     10      -5.6634      2.00000
     11      -5.5446      2.00000
     12      -3.7387      2.00000
     13      -3.7104      2.00000
     14      -2.8913      2.00000
     15      -2.8250      2.00000
     16      -1.7824      2.00000
     17       0.6101      2.00000
     18       1.2615      2.00000
     19       1.7647      2.00000
     20       2.8059      2.00000
     21      10.4632      0.00000
     22      11.4499      0.00000
     23      11.6296      0.00000
     24      12.1666      0.00000
     25      13.0637      0.00000
     26      13.2178      0.00000
     27      13.9688      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6607      2.00000
      2     -18.6221      2.00000
      3     -16.1943      2.00000
      4     -16.1514      2.00000
      5     -10.8216      2.00000
      6     -10.6785      2.00000
      7      -7.5905      2.00000
      8      -7.4286      2.00000
      9      -5.4143      2.00000
     10      -5.1205      2.00000
     11      -4.5484      2.00000
     12      -4.3609      2.00000
     13      -3.1010      2.00000
     14      -3.0607      2.00000
     15      -2.9633      2.00000
     16      -2.8127      2.00000
     17       0.8310      2.00000
     18       1.2033      2.00000
     19       1.2752      2.00000
     20       1.9256      2.00000
     21      11.1581      0.00000
     22      11.2578      0.00000
     23      11.9167      0.00000
     24      12.2590      0.00000
     25      13.1956      0.00000
     26      13.6801      0.00000
     27      14.2363      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9727      2.00000
      2     -17.3158      2.00000
      3     -16.5762      2.00000
      4     -14.7454      2.00000
      5     -11.5442      2.00000
      6      -9.6665      2.00000
      7      -9.0383      2.00000
      8      -6.9295      2.00000
      9      -6.4163      2.00000
     10      -5.6842      2.00000
     11      -5.4566      2.00000
     12      -3.8724      2.00000
     13      -3.7202      2.00000
     14      -3.0623      2.00000
     15      -2.7964      2.00000
     16      -1.8354      2.00000
     17       0.9670      2.00000
     18       1.5723      2.00000
     19       1.7191      2.00000
     20       2.5183      2.00000
     21      10.2875      0.00000
     22      11.4043      0.00000
     23      12.0608      0.00000
     24      12.6817      0.00000
     25      12.8935      0.00000
     26      13.4864      0.00000
     27      13.9130      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3924      2.00000
      2     -19.3283      2.00000
      3     -14.1924      2.00000
      4     -14.1791      2.00000
      5     -11.5953      2.00000
      6     -11.4311      2.00000
      7      -8.2955      2.00000
      8      -8.0657      2.00000
      9      -6.1126      2.00000
     10      -5.9870      2.00000
     11      -4.9759      2.00000
     12      -4.7616      2.00000
     13      -3.8044      2.00000
     14      -3.1206      2.00000
     15      -1.9881      2.00000
     16      -1.6467      2.00000
     17       1.2645      2.00000
     18       1.3105      2.00000
     19       1.8131      2.00000
     20       2.5896      2.00000
     21      10.2828      0.00000
     22      11.6268      0.00000
     23      11.8544      0.00000
     24      12.3790      0.00000
     25      12.5093      0.00000
     26      13.3813      0.00000
     27      14.0668      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9473      2.00000
      2     -18.8917      2.00000
      3     -15.7037      2.00000
      4     -15.6672      2.00000
      5     -10.6590      2.00000
      6     -10.4637      2.00000
      7      -7.3819      2.00000
      8      -7.2707      2.00000
      9      -6.6858      2.00000
     10      -6.5992      2.00000
     11      -4.5668      2.00000
     12      -4.3323      2.00000
     13      -3.5529      2.00000
     14      -2.9678      2.00000
     15      -2.0162      2.00000
     16      -1.9663      2.00000
     17       0.8085      2.00000
     18       1.0475      2.00000
     19       1.4494      2.00000
     20       2.0947      2.00000
     21      10.6944      0.00000
     22      11.2474      0.00000
     23      11.6846      0.00000
     24      12.5525      0.00000
     25      13.1138      0.00000
     26      13.5608      0.00000
     27      14.1396      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6552      2.00000
      2     -17.6550      2.00000
      3     -17.6118      2.00000
      4     -17.6116      2.00000
      5      -9.1244      2.00000
      6      -9.1241      2.00000
      7      -9.0679      2.00000
      8      -9.0677      2.00000
      9      -4.3079      2.00000
     10      -4.3077      2.00000
     11      -4.1566      2.00000
     12      -4.1564      2.00000
     13      -3.1676      2.00000
     14      -3.1673      2.00000
     15      -3.1462      2.00000
     16      -3.1460      2.00000
     17       0.7621      2.00000
     18       0.7624      2.00000
     19       1.0306      2.00000
     20       1.0309      2.00000
     21      11.7969      0.00000
     22      11.7972      0.00000
     23      12.1751      0.00000
     24      12.1754      0.00000
     25      13.3927      0.00000
     26      13.3931      0.00000
     27      13.5428      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9472      2.00000
      2     -18.8917      2.00000
      3     -15.7036      2.00000
      4     -15.6672      2.00000
      5     -10.6588      2.00000
      6     -10.4637      2.00000
      7      -7.3821      2.00000
      8      -7.2707      2.00000
      9      -6.6856      2.00000
     10      -6.5993      2.00000
     11      -4.5669      2.00000
     12      -4.3321      2.00000
     13      -3.5531      2.00000
     14      -2.9679      2.00000
     15      -2.0163      2.00000
     16      -1.9662      2.00000
     17       0.8083      2.00000
     18       1.0475      2.00000
     19       1.4498      2.00000
     20       2.0946      2.00000
     21      10.6946      0.00000
     22      11.2473      0.00000
     23      11.6848      0.00000
     24      12.5524      0.00000
     25      13.1139      0.00000
     26      13.5608      0.00000
     27      14.1379      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4476      2.00000
      2     -17.6957      2.00000
      3     -14.8618      2.00000
      4     -14.1501      2.00000
      5     -11.5666      2.00000
      6     -11.1475      2.00000
      7      -7.8294      2.00000
      8      -7.6320      2.00000
      9      -7.5219      2.00000
     10      -6.4604      2.00000
     11      -5.4714      2.00000
     12      -3.9577      2.00000
     13      -3.8147      2.00000
     14      -2.9814      2.00000
     15      -2.8901      2.00000
     16      -1.3305      2.00000
     17       1.0305      2.00000
     18       2.0462      2.00000
     19       2.5537      2.00000
     20       2.7780      2.00000
     21       9.8172      0.00000
     22      11.1932      0.00000
     23      12.0358      0.00000
     24      12.3671      0.00000
     25      12.6675      0.00000
     26      13.2881      0.00000
     27      13.6523      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9734      2.00000
      2     -17.3150      2.00000
      3     -16.5776      2.00000
      4     -14.7440      2.00000
      5     -11.5405      2.00000
      6      -9.6686      2.00000
      7      -9.0315      2.00000
      8      -6.9349      2.00000
      9      -6.4137      2.00000
     10      -5.6961      2.00000
     11      -5.4558      2.00000
     12      -3.8764      2.00000
     13      -3.7118      2.00000
     14      -3.0665      2.00000
     15      -2.7971      2.00000
     16      -1.8391      2.00000
     17       0.9746      2.00000
     18       1.5689      2.00000
     19       1.7026      2.00000
     20       2.5356      2.00000
     21      10.2825      0.00000
     22      11.4133      0.00000
     23      12.0672      0.00000
     24      12.6905      0.00000
     25      12.9076      0.00000
     26      13.4635      0.00000
     27      13.9136      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6615      2.00000
      2     -18.6230      2.00000
      3     -16.1931      2.00000
      4     -16.1505      2.00000
      5     -10.8177      2.00000
      6     -10.6741      2.00000
      7      -7.5979      2.00000
      8      -7.4369      2.00000
      9      -5.4070      2.00000
     10      -5.1079      2.00000
     11      -4.5553      2.00000
     12      -4.3629      2.00000
     13      -3.1019      2.00000
     14      -3.0625      2.00000
     15      -2.9687      2.00000
     16      -2.8201      2.00000
     17       0.8232      2.00000
     18       1.2070      2.00000
     19       1.2754      2.00000
     20       1.9376      2.00000
     21      11.1649      0.00000
     22      11.2550      0.00000
     23      11.9123      0.00000
     24      12.2530      0.00000
     25      13.2117      0.00000
     26      13.6764      0.00000
     27      14.2341      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0025      2.00000
      2     -17.2786      2.00000
      3     -16.5542      2.00000
      4     -14.7425      2.00000
      5     -11.4592      2.00000
      6      -9.7338      2.00000
      7      -9.0869      2.00000
      8      -7.0765      2.00000
      9      -6.2512      2.00000
     10      -5.7617      2.00000
     11      -5.3884      2.00000
     12      -3.9640      2.00000
     13      -3.7456      2.00000
     14      -3.2475      2.00000
     15      -2.7902      2.00000
     16      -1.8871      2.00000
     17       1.3747      2.00000
     18       1.6750      2.00000
     19       2.0218      2.00000
     20       2.1284      2.00000
     21      10.0121      0.00000
     22      11.8100      0.00000
     23      11.9713      0.00000
     24      12.9459      0.00000
     25      12.9964      0.00000
     26      13.6343      0.00000
     27      13.9305      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7611      2.00000
      2     -16.2080      2.00000
      3     -15.3828      2.00000
      4     -15.1800      2.00000
      5     -11.6730      2.00000
      6      -9.8196      2.00000
      7      -9.4889      2.00000
      8      -7.7544      2.00000
      9      -6.3783      2.00000
     10      -6.1132      2.00000
     11      -5.2402      2.00000
     12      -5.0353      2.00000
     13      -3.5712      2.00000
     14      -3.4195      2.00000
     15      -2.3344      2.00000
     16      -1.4486      2.00000
     17       0.7913      2.00000
     18       2.1872      2.00000
     19       2.4067      2.00000
     20       3.3813      2.00000
     21      10.2941      0.00000
     22      10.5232      0.00000
     23      10.8458      0.00000
     24      11.3564      0.00000
     25      11.9234      0.00000
     26      12.8285      0.00000
     27      15.4568      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3142      2.00000
      2     -16.9166      2.00000
      3     -15.8613      2.00000
      4     -15.1813      2.00000
      5     -11.0388      2.00000
      6     -10.5981      2.00000
      7      -9.4615      2.00000
      8      -7.3729      2.00000
      9      -6.1192      2.00000
     10      -4.8708      2.00000
     11      -4.7249      2.00000
     12      -4.2367      2.00000
     13      -3.9205      2.00000
     14      -3.8056      2.00000
     15      -2.9562      2.00000
     16      -1.7911      2.00000
     17       1.0609      2.00000
     18       1.6523      2.00000
     19       1.7900      2.00000
     20       3.0817      2.00000
     21      10.4571      0.00000
     22      11.1311      0.00000
     23      12.0887      0.00000
     24      12.4435      0.00000
     25      12.8828      0.00000
     26      12.9523      0.00000
     27      14.2114      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.9924      2.00000
      2     -18.9922      2.00000
      3     -15.1769      2.00000
      4     -15.1767      2.00000
      5     -11.7680      2.00000
      6     -11.7675      2.00000
      7      -6.6801      2.00000
      8      -6.6798      2.00000
      9      -5.9261      2.00000
     10      -5.9260      2.00000
     11      -4.7416      2.00000
     12      -4.7414      2.00000
     13      -3.0580      2.00000
     14      -3.0579      2.00000
     15      -2.8430      2.00000
     16      -2.8430      2.00000
     17       1.1434      2.00000
     18       1.1444      2.00000
     19       2.0901      2.00000
     20       2.0903      2.00000
     21      11.4523      0.00000
     22      11.4530      0.00000
     23      11.8603      0.00000
     24      11.8609      0.00000
     25      13.5720      0.00000
     26      13.5721      0.00000
     27      13.9939      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4042      2.00000
      2     -17.7511      2.00000
      3     -14.8873      2.00000
      4     -14.2139      2.00000
      5     -11.5410      2.00000
      6     -11.2221      2.00000
      7      -7.8123      2.00000
      8      -7.5280      2.00000
      9      -7.3825      2.00000
     10      -6.6467      2.00000
     11      -4.9087      2.00000
     12      -4.0126      2.00000
     13      -3.7833      2.00000
     14      -3.0927      2.00000
     15      -2.8791      2.00000
     16      -1.2803      2.00000
     17       0.7108      2.00000
     18       1.9417      2.00000
     19       2.1401      2.00000
     20       3.1356      2.00000
     21      10.2275      0.00000
     22      10.8982      0.00000
     23      11.4135      0.00000
     24      11.8312      0.00000
     25      12.3763      0.00000
     26      13.1797      0.00000
     27      14.3684      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9727      2.00000
      2     -17.3159      2.00000
      3     -16.5763      2.00000
      4     -14.7453      2.00000
      5     -11.5443      2.00000
      6      -9.6665      2.00000
      7      -9.0384      2.00000
      8      -6.9296      2.00000
      9      -6.4164      2.00000
     10      -5.6841      2.00000
     11      -5.4565      2.00000
     12      -3.8721      2.00000
     13      -3.7202      2.00000
     14      -3.0622      2.00000
     15      -2.7965      2.00000
     16      -1.8354      2.00000
     17       0.9671      2.00000
     18       1.5723      2.00000
     19       1.7189      2.00000
     20       2.5182      2.00000
     21      10.2874      0.00000
     22      11.4044      0.00000
     23      12.0607      0.00000
     24      12.6820      0.00000
     25      12.8935      0.00000
     26      13.4859      0.00000
     27      13.9130      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6607      2.00000
      2     -18.6221      2.00000
      3     -16.1942      2.00000
      4     -16.1515      2.00000
      5     -10.8217      2.00000
      6     -10.6784      2.00000
      7      -7.5905      2.00000
      8      -7.4286      2.00000
      9      -5.4144      2.00000
     10      -5.1205      2.00000
     11      -4.5484      2.00000
     12      -4.3609      2.00000
     13      -3.1009      2.00000
     14      -3.0607      2.00000
     15      -2.9633      2.00000
     16      -2.8129      2.00000
     17       0.8311      2.00000
     18       1.2034      2.00000
     19       1.2749      2.00000
     20       1.9256      2.00000
     21      11.1580      0.00000
     22      11.2579      0.00000
     23      11.9165      0.00000
     24      12.2594      0.00000
     25      13.1957      0.00000
     26      13.6800      0.00000
     27      14.2366      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9428      2.00000
      2     -17.3528      2.00000
      3     -16.5992      2.00000
      4     -14.7483      2.00000
      5     -11.6214      2.00000
      6      -9.6036      2.00000
      7      -8.9777      2.00000
      8      -6.6595      2.00000
      9      -6.6467      2.00000
     10      -5.6635      2.00000
     11      -5.5447      2.00000
     12      -3.7388      2.00000
     13      -3.7103      2.00000
     14      -2.8915      2.00000
     15      -2.8250      2.00000
     16      -1.7823      2.00000
     17       0.6103      2.00000
     18       1.2615      2.00000
     19       1.7647      2.00000
     20       2.8058      2.00000
     21      10.4633      0.00000
     22      11.4495      0.00000
     23      11.6297      0.00000
     24      12.1667      0.00000
     25      13.0634      0.00000
     26      13.2179      0.00000
     27      13.9689      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3851      2.00000
      2     -19.3358      2.00000
      3     -14.1977      2.00000
      4     -14.1730      2.00000
      5     -11.5253      2.00000
      6     -11.5015      2.00000
      7      -8.2839      2.00000
      8      -8.0979      2.00000
      9      -6.1385      2.00000
     10      -5.9244      2.00000
     11      -4.9208      2.00000
     12      -4.8539      2.00000
     13      -3.7582      2.00000
     14      -3.1148      2.00000
     15      -1.9385      2.00000
     16      -1.7137      2.00000
     17       1.0677      2.00000
     18       1.3780      2.00000
     19       2.0656      2.00000
     20       2.4230      2.00000
     21      10.3524      0.00000
     22      11.4319      0.00000
     23      12.1359      0.00000
     24      12.2743      0.00000
     25      12.7807      0.00000
     26      13.1004      0.00000
     27      14.3354      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9471      2.00000
      2     -18.8919      2.00000
      3     -15.7038      2.00000
      4     -15.6670      2.00000
      5     -10.6562      2.00000
      6     -10.4667      2.00000
      7      -7.3870      2.00000
      8      -7.2655      2.00000
      9      -6.6864      2.00000
     10      -6.5981      2.00000
     11      -4.5644      2.00000
     12      -4.3374      2.00000
     13      -3.5468      2.00000
     14      -2.9709      2.00000
     15      -2.0185      2.00000
     16      -1.9641      2.00000
     17       0.8133      2.00000
     18       1.0406      2.00000
     19       1.4425      2.00000
     20       2.1035      2.00000
     21      10.6955      0.00000
     22      11.2424      0.00000
     23      11.6912      0.00000
     24      12.5500      0.00000
     25      13.1201      0.00000
     26      13.5567      0.00000
     27      14.1331      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6613      2.00000
      2     -17.6605      2.00000
      3     -17.6059      2.00000
      4     -17.6055      2.00000
      5      -9.2403      2.00000
      6      -9.2336      2.00000
      7      -8.9511      2.00000
      8      -8.9447      2.00000
      9      -4.3126      2.00000
     10      -4.3077      2.00000
     11      -4.1603      2.00000
     12      -4.1572      2.00000
     13      -3.1973      2.00000
     14      -3.1850      2.00000
     15      -3.1319      2.00000
     16      -3.1193      2.00000
     17       0.4951      2.00000
     18       0.5020      2.00000
     19       1.3230      2.00000
     20       1.3278      2.00000
     21      11.6952      0.00000
     22      11.7047      0.00000
     23      12.1704      0.00000
     24      12.1741      0.00000
     25      13.2072      0.00000
     26      13.2307      0.00000
     27      13.6741      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.601  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.942  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.749   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.743   0.001
 -0.002  -0.003   0.001  -0.000  -3.947  -0.002   0.001   7.751
  0.008   0.010   7.749   0.003  -0.002 -17.319  -0.007   0.003
 -0.017  -0.022   0.003   7.743   0.001  -0.007 -17.305  -0.004
  0.006   0.008  -0.002   0.001   7.751   0.003  -0.004 -17.322
 total augmentation occupancy for first ion, spin component:           1
  7.311  -3.232  -0.094   0.084  -0.006  -0.025   0.032  -0.007
 -3.232   1.523   0.097  -0.135   0.035   0.017  -0.024   0.006
 -0.094   0.097   1.527  -0.077   0.011   0.139   0.004  -0.003
  0.084  -0.135  -0.077   1.627  -0.056   0.004   0.130   0.002
 -0.006   0.035   0.011  -0.056   1.492  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0049: real time    0.0049
    FORHF :  cpu time  150.7829: real time  151.2551
    FORNL :  cpu time    0.0433: real time    0.0434
    STRESS:  cpu time    0.1164: real time    0.1168
    FORCOR:  cpu time    0.0981: real time    0.0983
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96880

 E6    (eV) :    -1.0410
 E8    (eV) :    -0.9278
 % E8        : 47.13
    FORVDW:  cpu time    0.1426: real time    0.1433

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.23358    91.23358    91.23358
  Ewald     172.28204    -3.33836 -1264.13404    -0.00233     0.03194    -1.31708
  Hartree   581.17123   480.68719  -345.79292     0.00013     0.02009    -0.83355
  E(xc)    -131.27387  -131.47460  -132.24072    -0.00004     0.00005    -0.00023
  Local   -1278.35627 -1011.71253  1034.84261     0.00152    -0.05092     2.09670
  n-local   -71.43117   -74.55320   -82.99985    -0.00009     0.00014    -0.01166
  augment     2.50147     2.90491     4.27938     0.00002    -0.00009     0.00152
  Kinetic   672.91228   685.50860   734.17859     0.00134    -0.00144     0.06039
  Fock      -37.05439   -37.22769   -37.46645    -0.00000     0.00000     0.00011
  vdW        -1.97726    -2.00930    -1.89507    -0.00000    -0.00001    -0.00029
  -------------------------------------------------------------------------------------
  Total       0.00764     0.01860     0.00511     0.00056    -0.00024    -0.00409
  in kB       0.15683     0.38170     0.10483     0.01140    -0.00488    -0.08398
  external pressure =        0.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.08
      direct lattice vectors                 reciprocal lattice vectors
     3.984948234  0.000054416 -0.003530599     0.251039760  0.000005150  0.107757358
    -0.000116871  4.287863563  0.000067330     0.000093742  0.233214660  0.109399546
    -1.962155317 -2.143574576  4.571289116     0.000193887 -0.000003431  0.218838288

  length of vectors
     3.984949798  4.287863565  5.416793298     0.273189695  0.257599199  0.218838373


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.653E+01 -.350E+02 0.115E+03   0.832E+01 0.375E+02 -.120E+03   -.172E+01 -.243E+01 0.489E+01
   -.678E+01 0.350E+02 -.115E+03   0.858E+01 -.376E+02 0.120E+03   -.173E+01 0.243E+01 -.489E+01
   -.676E+01 -.350E+02 -.115E+03   0.856E+01 0.376E+02 0.120E+03   -.172E+01 -.243E+01 -.489E+01
   -.654E+01 0.350E+02 0.115E+03   0.832E+01 -.375E+02 -.120E+03   -.172E+01 0.243E+01 0.489E+01
   -.974E+01 -.238E+02 0.605E+02   0.113E+02 0.262E+02 -.661E+02   -.155E+01 -.229E+01 0.540E+01
   -.991E+01 0.238E+02 -.605E+02   0.115E+02 -.262E+02 0.661E+02   -.156E+01 0.229E+01 -.540E+01
   -.991E+01 -.238E+02 -.605E+02   0.115E+02 0.262E+02 0.661E+02   -.156E+01 -.229E+01 -.540E+01
   -.974E+01 0.238E+02 0.605E+02   0.113E+02 -.262E+02 -.661E+02   -.155E+01 0.229E+01 0.540E+01
   0.123E+02 -.395E+02 0.126E+03   -.200E+02 0.505E+02 -.143E+03   0.710E+01 -.102E+02 0.162E+02
   0.121E+02 0.395E+02 -.126E+03   -.198E+02 -.505E+02 0.143E+03   0.707E+01 0.102E+02 -.162E+02
   0.121E+02 -.395E+02 -.126E+03   -.198E+02 0.505E+02 0.143E+03   0.707E+01 -.102E+02 -.162E+02
   0.123E+02 0.395E+02 0.126E+03   -.200E+02 -.505E+02 -.143E+03   0.710E+01 0.102E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.281E-03 0.421E-02   -.107E-13 -.711E-14 0.000E+00   0.152E+02 0.228E-03 -.365E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.33923      1.71465      4.09331        -0.002316      0.002722     -0.004561
      0.31004      0.32737      0.72103        -0.002545     -0.001654      0.001503
      2.30251      1.71425      0.71930        -0.002581      0.001738      0.001695
     -1.65320      0.32774      4.09517        -0.002358     -0.003097     -0.005294
      0.62422      2.12511      3.12557        -0.002609      0.002445      0.001353
      0.59715     -0.08306      1.68820         0.001228     -0.002763      0.000523
      2.58985      2.12449      1.68650         0.000172      0.003275      0.000333
      2.61680     -0.08283      3.12398        -0.002766     -0.001964      0.001141
     -1.12305      1.66903      4.18275         0.002183      0.002363     -0.000588
      2.83253      0.37301      0.63051         0.004577     -0.002448      0.002916
      0.84003      1.66868      0.63249         0.004773      0.001772      0.002081
      0.86946      0.37338      4.18101         0.002243     -0.002390     -0.001103
 -----------------------------------------------------------------------------------
    total drift:                                0.001238     -0.000125     -0.000130


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09367383 eV

  energy  without entropy=      -97.09367383  energy(sigma->0) =      -97.09367383
  enthalpy is  TOTEN    =       -97.09362509 eV   P V=        0.00004873

 d Force = 0.2391348E-09[ 0.255E-09, 0.223E-09]  d Energy = 0.4299898E-07-0.428E-07
 d Force =-0.5767695E-05[-0.577E-05,-0.577E-05]  d Ewald  =-0.1423492E-04 0.847E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1028


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.9001: real time    0.9836
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0147: real time    0.0148
    CHARGE:  cpu time    0.0695: real time    0.0697
 writing wavefunctions
     LOOP+:  cpu time  448.9231: real time  451.5066


--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1023: real time    0.1027
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   98.5265: real time   98.9453
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0775: real time    0.0778
    --------------------------------------------
      LOOP:  cpu time   98.7114: real time   99.1313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2283264E-07  (-0.6578625E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437636 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.23358232
  Ewald energy   TEWEN  =     -1095.18810180
  -Hartree energ DENC   =      -716.06549840
  -exchange      EXHF   =        92.48603807
  -V(xc)+E(xc)   XCENC  =       120.80810000
  PAW double counting   =      3694.47420169    -3704.17585891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.74519740
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12487481 eV

  energy without entropy =      -95.12487481  energy(sigma->0) =      -95.12487481
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.0960
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   98.7106: real time   99.1549
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   98.4745: real time   98.8801
    CHARGE:  cpu time    0.0698: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time  197.3561: real time  198.2066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4254389E-08  (-0.6842908E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437647 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.23358232
  Ewald energy   TEWEN  =     -1095.18810180
  -Hartree energ DENC   =      -716.06548808
  -exchange      EXHF   =        92.48603333
  -V(xc)+E(xc)   XCENC  =       120.80809884
  PAW double counting   =      3694.47387749    -3704.17553723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.74520216
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12487481 eV

  energy without entropy =      -95.12487481  energy(sigma->0) =      -95.12487481
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9351


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8781       2 -48.8786       3 -48.8784       4 -48.8782       5 -30.2255
       6 -30.2259       7 -30.2258       8 -30.2257       9 -60.7249      10 -60.7247
      11 -60.7249      12 -60.7247
 
 
 
 E-fermi :   3.4694     XC(G=0):  -8.4647     alpha+bet :-11.0000


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8222      2.00000
      2     -16.0545      2.00000
      3     -15.3447      2.00000
      4     -15.1415      2.00000
      5     -11.6728      2.00000
      6      -9.9352      2.00000
      7      -9.1914      2.00000
      8      -7.5209      2.00000
      9      -7.1652      2.00000
     10      -6.1876      2.00000
     11      -5.5194      2.00000
     12      -4.8257      2.00000
     13      -4.2478      2.00000
     14      -3.4889      2.00000
     15      -2.1471      2.00000
     16      -1.3389      2.00000
     17       1.3508      2.00000
     18       2.1792      2.00000
     19       3.0284      2.00000
     20       3.1367      2.00000
     21      10.4371      0.00000
     22      11.0840      0.00000
     23      11.2816      0.00000
     24      12.4097      0.00000
     25      12.9475      0.00000
     26      12.9610      0.00000
     27      14.3133      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3567      2.00000
      2     -16.8848      2.00000
      3     -15.7632      2.00000
      4     -15.1659      2.00000
      5     -11.1246      2.00000
      6     -10.5334      2.00000
      7      -9.4903      2.00000
      8      -7.0565      2.00000
      9      -6.5450      2.00000
     10      -5.0073      2.00000
     11      -4.8214      2.00000
     12      -4.3307      2.00000
     13      -4.1012      2.00000
     14      -3.6448      2.00000
     15      -2.8927      2.00000
     16      -2.0577      2.00000
     17       1.6366      2.00000
     18       1.6436      2.00000
     19       2.3045      2.00000
     20       2.6993      2.00000
     21      10.6568      0.00000
     22      11.9307      0.00000
     23      12.2615      0.00000
     24      12.3595      0.00000
     25      13.2072      0.00000
     26      13.2518      0.00000
     27      13.7567      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -18.9935      2.00000
      2     -18.9933      2.00000
      3     -15.1751      2.00000
      4     -15.1749      2.00000
      5     -11.7641      2.00000
      6     -11.7636      2.00000
      7      -6.6922      2.00000
      8      -6.6919      2.00000
      9      -5.9117      2.00000
     10      -5.9115      2.00000
     11      -4.7489      2.00000
     12      -4.7488      2.00000
     13      -3.0678      2.00000
     14      -3.0676      2.00000
     15      -2.8412      2.00000
     16      -2.8411      2.00000
     17       1.1295      2.00000
     18       1.1304      2.00000
     19       2.1064      2.00000
     20       2.1066      2.00000
     21      11.4710      0.00000
     22      11.4713      0.00000
     23      11.8633      0.00000
     24      11.8636      0.00000
     25      13.5807      0.00000
     26      13.5808      0.00000
     27      14.0036      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4476      2.00000
      2     -17.6957      2.00000
      3     -14.8618      2.00000
      4     -14.1501      2.00000
      5     -11.5666      2.00000
      6     -11.1474      2.00000
      7      -7.8292      2.00000
      8      -7.6319      2.00000
      9      -7.5220      2.00000
     10      -6.4603      2.00000
     11      -5.4716      2.00000
     12      -3.9578      2.00000
     13      -3.8147      2.00000
     14      -2.9814      2.00000
     15      -2.8903      2.00000
     16      -1.3305      2.00000
     17       1.0303      2.00000
     18       2.0463      2.00000
     19       2.5538      2.00000
     20       2.7782      2.00000
     21       9.8172      0.00000
     22      11.1929      0.00000
     23      12.0358      0.00000
     24      12.3674      0.00000
     25      12.6675      0.00000
     26      13.2892      0.00000
     27      13.6524      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9734      2.00000
      2     -17.3151      2.00000
      3     -16.5777      2.00000
      4     -14.7438      2.00000
      5     -11.5405      2.00000
      6      -9.6684      2.00000
      7      -9.0317      2.00000
      8      -6.9350      2.00000
      9      -6.4136      2.00000
     10      -5.6961      2.00000
     11      -5.4559      2.00000
     12      -3.8764      2.00000
     13      -3.7120      2.00000
     14      -3.0667      2.00000
     15      -2.7969      2.00000
     16      -1.8392      2.00000
     17       0.9741      2.00000
     18       1.5691      2.00000
     19       1.7026      2.00000
     20       2.5359      2.00000
     21      10.2824      0.00000
     22      11.4133      0.00000
     23      12.0672      0.00000
     24      12.6902      0.00000
     25      12.9077      0.00000
     26      13.4641      0.00000
     27      13.9141      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6615      2.00000
      2     -18.6229      2.00000
      3     -16.1932      2.00000
      4     -16.1504      2.00000
      5     -10.8176      2.00000
      6     -10.6743      2.00000
      7      -7.5981      2.00000
      8      -7.4367      2.00000
      9      -5.4068      2.00000
     10      -5.1081      2.00000
     11      -4.5552      2.00000
     12      -4.3630      2.00000
     13      -3.1020      2.00000
     14      -3.0625      2.00000
     15      -2.9688      2.00000
     16      -2.8200      2.00000
     17       0.8231      2.00000
     18       1.2069      2.00000
     19       1.2752      2.00000
     20       1.9380      2.00000
     21      11.1650      0.00000
     22      11.2551      0.00000
     23      11.9125      0.00000
     24      12.2528      0.00000
     25      13.2114      0.00000
     26      13.6762      0.00000
     27      14.2344      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0025      2.00000
      2     -17.2786      2.00000
      3     -16.5541      2.00000
      4     -14.7427      2.00000
      5     -11.4591      2.00000
      6      -9.7339      2.00000
      7      -9.0868      2.00000
      8      -7.0764      2.00000
      9      -6.2512      2.00000
     10      -5.7618      2.00000
     11      -5.3885      2.00000
     12      -3.9642      2.00000
     13      -3.7455      2.00000
     14      -3.2473      2.00000
     15      -2.7903      2.00000
     16      -1.8870      2.00000
     17       1.3749      2.00000
     18       1.6749      2.00000
     19       2.0216      2.00000
     20       2.1285      2.00000
     21      10.0122      0.00000
     22      11.8098      0.00000
     23      11.9714      0.00000
     24      12.9458      0.00000
     25      12.9962      0.00000
     26      13.6343      0.00000
     27      13.9305      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3851      2.00000
      2     -19.3359      2.00000
      3     -14.1976      2.00000
      4     -14.1730      2.00000
      5     -11.5254      2.00000
      6     -11.5012      2.00000
      7      -8.2836      2.00000
      8      -8.0980      2.00000
      9      -6.1386      2.00000
     10      -5.9247      2.00000
     11      -4.9208      2.00000
     12      -4.8539      2.00000
     13      -3.7585      2.00000
     14      -3.1147      2.00000
     15      -1.9389      2.00000
     16      -1.7136      2.00000
     17       1.0674      2.00000
     18       1.3781      2.00000
     19       2.0660      2.00000
     20       2.4230      2.00000
     21      10.3526      0.00000
     22      11.4321      0.00000
     23      12.1359      0.00000
     24      12.2738      0.00000
     25      12.7808      0.00000
     26      13.1010      0.00000
     27      14.3359      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9471      2.00000
      2     -18.8919      2.00000
      3     -15.7039      2.00000
      4     -15.6669      2.00000
      5     -10.6562      2.00000
      6     -10.4666      2.00000
      7      -7.3870      2.00000
      8      -7.2656      2.00000
      9      -6.6866      2.00000
     10      -6.5981      2.00000
     11      -4.5643      2.00000
     12      -4.3375      2.00000
     13      -3.5471      2.00000
     14      -2.9708      2.00000
     15      -2.0186      2.00000
     16      -1.9641      2.00000
     17       0.8130      2.00000
     18       1.0408      2.00000
     19       1.4425      2.00000
     20       2.1038      2.00000
     21      10.6954      0.00000
     22      11.2423      0.00000
     23      11.6912      0.00000
     24      12.5499      0.00000
     25      13.1199      0.00000
     26      13.5573      0.00000
     27      14.1329      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6614      2.00000
      2     -17.6606      2.00000
      3     -17.6057      2.00000
      4     -17.6056      2.00000
      5      -9.2405      2.00000
      6      -9.2332      2.00000
      7      -8.9512      2.00000
      8      -8.9446      2.00000
      9      -4.3126      2.00000
     10      -4.3079      2.00000
     11      -4.1602      2.00000
     12      -4.1570      2.00000
     13      -3.1971      2.00000
     14      -3.1852      2.00000
     15      -3.1319      2.00000
     16      -3.1194      2.00000
     17       0.4948      2.00000
     18       0.5017      2.00000
     19       1.3231      2.00000
     20       1.3282      2.00000
     21      11.6952      0.00000
     22      11.7045      0.00000
     23      12.1702      0.00000
     24      12.1742      0.00000
     25      13.2069      0.00000
     26      13.2310      0.00000
     27      13.6665      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7920      2.00000
      2     -16.1311      2.00000
      3     -15.3639      2.00000
      4     -15.1609      2.00000
      5     -11.6726      2.00000
      6      -9.8776      2.00000
      7      -9.3522      2.00000
      8      -7.6919      2.00000
      9      -6.7198      2.00000
     10      -6.1511      2.00000
     11      -5.2944      2.00000
     12      -5.0671      2.00000
     13      -3.8547      2.00000
     14      -3.4573      2.00000
     15      -2.2176      2.00000
     16      -1.3914      2.00000
     17       1.0466      2.00000
     18       2.1314      2.00000
     19       2.6171      2.00000
     20       3.4221      2.00000
     21      10.4565      0.00000
     22      10.7782      0.00000
     23      11.1600      0.00000
     24      11.4124      0.00000
     25      12.4769      0.00000
     26      12.9057      0.00000
     27      15.0913      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3146      2.00000
      2     -16.9176      2.00000
      3     -15.8602      2.00000
      4     -15.1808      2.00000
      5     -11.0355      2.00000
      6     -10.5958      2.00000
      7      -9.4619      2.00000
      8      -7.3711      2.00000
      9      -6.1241      2.00000
     10      -4.8768      2.00000
     11      -4.7267      2.00000
     12      -4.2450      2.00000
     13      -3.9122      2.00000
     14      -3.8031      2.00000
     15      -2.9589      2.00000
     16      -1.7928      2.00000
     17       1.0654      2.00000
     18       1.6381      2.00000
     19       1.7872      2.00000
     20       3.0949      2.00000
     21      10.4635      0.00000
     22      11.1356      0.00000
     23      12.0947      0.00000
     24      12.4521      0.00000
     25      12.8892      0.00000
     26      12.9532      0.00000
     27      14.2297      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0199      2.00000
      2     -18.9652      2.00000
      3     -15.2095      2.00000
      4     -15.1438      2.00000
      5     -11.8051      2.00000
      6     -11.7240      2.00000
      7      -6.6931      2.00000
      8      -6.6529      2.00000
      9      -6.1853      2.00000
     10      -5.5811      2.00000
     11      -4.9996      2.00000
     12      -4.5824      2.00000
     13      -3.0690      2.00000
     14      -3.0643      2.00000
     15      -2.8931      2.00000
     16      -2.7903      2.00000
     17       0.8408      2.00000
     18       1.5805      2.00000
     19       1.6006      2.00000
     20       2.5065      2.00000
     21      10.8875      0.00000
     22      11.8028      0.00000
     23      11.8070      0.00000
     24      12.0058      0.00000
     25      13.4886      0.00000
     26      13.6144      0.00000
     27      13.8471      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3563      2.00000
      2     -16.8838      2.00000
      3     -15.7643      2.00000
      4     -15.1665      2.00000
      5     -11.1279      2.00000
      6     -10.5359      2.00000
      7      -9.4899      2.00000
      8      -7.0629      2.00000
      9      -6.5353      2.00000
     10      -4.9960      2.00000
     11      -4.8278      2.00000
     12      -4.3239      2.00000
     13      -4.1058      2.00000
     14      -3.6457      2.00000
     15      -2.8907      2.00000
     16      -2.0558      2.00000
     17       1.6391      2.00000
     18       1.6397      2.00000
     19       2.3196      2.00000
     20       2.6854      2.00000
     21      10.6566      0.00000
     22      11.9149      0.00000
     23      12.2421      0.00000
     24      12.3616      0.00000
     25      13.2053      0.00000
     26      13.2421      0.00000
     27      13.7375      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4042      2.00000
      2     -17.7511      2.00000
      3     -14.8873      2.00000
      4     -14.2139      2.00000
      5     -11.5410      2.00000
      6     -11.2221      2.00000
      7      -7.8122      2.00000
      8      -7.5280      2.00000
      9      -7.3825      2.00000
     10      -6.6467      2.00000
     11      -4.9089      2.00000
     12      -4.0127      2.00000
     13      -3.7833      2.00000
     14      -3.0929      2.00000
     15      -2.8792      2.00000
     16      -1.2803      2.00000
     17       0.7107      2.00000
     18       1.9418      2.00000
     19       2.1401      2.00000
     20       3.1357      2.00000
     21      10.2276      0.00000
     22      10.8983      0.00000
     23      11.4135      0.00000
     24      11.8308      0.00000
     25      12.3767      0.00000
     26      13.1797      0.00000
     27      14.3693      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9427      2.00000
      2     -17.3529      2.00000
      3     -16.5993      2.00000
      4     -14.7482      2.00000
      5     -11.6214      2.00000
      6      -9.6035      2.00000
      7      -8.9779      2.00000
      8      -6.6597      2.00000
      9      -6.6466      2.00000
     10      -5.6634      2.00000
     11      -5.5446      2.00000
     12      -3.7387      2.00000
     13      -3.7104      2.00000
     14      -2.8913      2.00000
     15      -2.8250      2.00000
     16      -1.7824      2.00000
     17       0.6101      2.00000
     18       1.2615      2.00000
     19       1.7647      2.00000
     20       2.8059      2.00000
     21      10.4632      0.00000
     22      11.4499      0.00000
     23      11.6296      0.00000
     24      12.1666      0.00000
     25      13.0637      0.00000
     26      13.2178      0.00000
     27      13.9688      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6607      2.00000
      2     -18.6221      2.00000
      3     -16.1943      2.00000
      4     -16.1514      2.00000
      5     -10.8216      2.00000
      6     -10.6785      2.00000
      7      -7.5905      2.00000
      8      -7.4286      2.00000
      9      -5.4143      2.00000
     10      -5.1205      2.00000
     11      -4.5484      2.00000
     12      -4.3609      2.00000
     13      -3.1010      2.00000
     14      -3.0607      2.00000
     15      -2.9633      2.00000
     16      -2.8127      2.00000
     17       0.8310      2.00000
     18       1.2033      2.00000
     19       1.2751      2.00000
     20       1.9256      2.00000
     21      11.1581      0.00000
     22      11.2578      0.00000
     23      11.9167      0.00000
     24      12.2590      0.00000
     25      13.1956      0.00000
     26      13.6801      0.00000
     27      14.2363      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9727      2.00000
      2     -17.3158      2.00000
      3     -16.5762      2.00000
      4     -14.7454      2.00000
      5     -11.5442      2.00000
      6      -9.6665      2.00000
      7      -9.0383      2.00000
      8      -6.9295      2.00000
      9      -6.4163      2.00000
     10      -5.6842      2.00000
     11      -5.4566      2.00000
     12      -3.8724      2.00000
     13      -3.7202      2.00000
     14      -3.0623      2.00000
     15      -2.7964      2.00000
     16      -1.8354      2.00000
     17       0.9670      2.00000
     18       1.5723      2.00000
     19       1.7190      2.00000
     20       2.5183      2.00000
     21      10.2875      0.00000
     22      11.4043      0.00000
     23      12.0608      0.00000
     24      12.6817      0.00000
     25      12.8935      0.00000
     26      13.4864      0.00000
     27      13.9130      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3924      2.00000
      2     -19.3283      2.00000
      3     -14.1924      2.00000
      4     -14.1791      2.00000
      5     -11.5953      2.00000
      6     -11.4311      2.00000
      7      -8.2955      2.00000
      8      -8.0657      2.00000
      9      -6.1126      2.00000
     10      -5.9870      2.00000
     11      -4.9759      2.00000
     12      -4.7616      2.00000
     13      -3.8044      2.00000
     14      -3.1206      2.00000
     15      -1.9881      2.00000
     16      -1.6467      2.00000
     17       1.2645      2.00000
     18       1.3105      2.00000
     19       1.8131      2.00000
     20       2.5896      2.00000
     21      10.2828      0.00000
     22      11.6268      0.00000
     23      11.8544      0.00000
     24      12.3790      0.00000
     25      12.5093      0.00000
     26      13.3813      0.00000
     27      14.0668      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9473      2.00000
      2     -18.8917      2.00000
      3     -15.7037      2.00000
      4     -15.6672      2.00000
      5     -10.6590      2.00000
      6     -10.4637      2.00000
      7      -7.3820      2.00000
      8      -7.2707      2.00000
      9      -6.6858      2.00000
     10      -6.5992      2.00000
     11      -4.5668      2.00000
     12      -4.3323      2.00000
     13      -3.5529      2.00000
     14      -2.9678      2.00000
     15      -2.0162      2.00000
     16      -1.9663      2.00000
     17       0.8085      2.00000
     18       1.0475      2.00000
     19       1.4494      2.00000
     20       2.0947      2.00000
     21      10.6944      0.00000
     22      11.2474      0.00000
     23      11.6846      0.00000
     24      12.5525      0.00000
     25      13.1138      0.00000
     26      13.5608      0.00000
     27      14.1396      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6552      2.00000
      2     -17.6550      2.00000
      3     -17.6118      2.00000
      4     -17.6116      2.00000
      5      -9.1244      2.00000
      6      -9.1241      2.00000
      7      -9.0679      2.00000
      8      -9.0677      2.00000
      9      -4.3079      2.00000
     10      -4.3077      2.00000
     11      -4.1566      2.00000
     12      -4.1564      2.00000
     13      -3.1676      2.00000
     14      -3.1673      2.00000
     15      -3.1462      2.00000
     16      -3.1460      2.00000
     17       0.7621      2.00000
     18       0.7623      2.00000
     19       1.0306      2.00000
     20       1.0309      2.00000
     21      11.7969      0.00000
     22      11.7972      0.00000
     23      12.1751      0.00000
     24      12.1754      0.00000
     25      13.3927      0.00000
     26      13.3931      0.00000
     27      13.5428      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9472      2.00000
      2     -18.8918      2.00000
      3     -15.7036      2.00000
      4     -15.6672      2.00000
      5     -10.6588      2.00000
      6     -10.4637      2.00000
      7      -7.3821      2.00000
      8      -7.2707      2.00000
      9      -6.6856      2.00000
     10      -6.5993      2.00000
     11      -4.5669      2.00000
     12      -4.3321      2.00000
     13      -3.5531      2.00000
     14      -2.9679      2.00000
     15      -2.0163      2.00000
     16      -1.9662      2.00000
     17       0.8083      2.00000
     18       1.0475      2.00000
     19       1.4498      2.00000
     20       2.0946      2.00000
     21      10.6946      0.00000
     22      11.2473      0.00000
     23      11.6848      0.00000
     24      12.5524      0.00000
     25      13.1139      0.00000
     26      13.5608      0.00000
     27      14.1379      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4476      2.00000
      2     -17.6957      2.00000
      3     -14.8618      2.00000
      4     -14.1501      2.00000
      5     -11.5666      2.00000
      6     -11.1475      2.00000
      7      -7.8294      2.00000
      8      -7.6320      2.00000
      9      -7.5219      2.00000
     10      -6.4604      2.00000
     11      -5.4714      2.00000
     12      -3.9577      2.00000
     13      -3.8147      2.00000
     14      -2.9814      2.00000
     15      -2.8901      2.00000
     16      -1.3305      2.00000
     17       1.0305      2.00000
     18       2.0462      2.00000
     19       2.5537      2.00000
     20       2.7780      2.00000
     21       9.8172      0.00000
     22      11.1932      0.00000
     23      12.0358      0.00000
     24      12.3671      0.00000
     25      12.6675      0.00000
     26      13.2881      0.00000
     27      13.6523      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9734      2.00000
      2     -17.3150      2.00000
      3     -16.5776      2.00000
      4     -14.7440      2.00000
      5     -11.5405      2.00000
      6      -9.6686      2.00000
      7      -9.0315      2.00000
      8      -6.9349      2.00000
      9      -6.4137      2.00000
     10      -5.6961      2.00000
     11      -5.4558      2.00000
     12      -3.8764      2.00000
     13      -3.7118      2.00000
     14      -3.0665      2.00000
     15      -2.7971      2.00000
     16      -1.8391      2.00000
     17       0.9746      2.00000
     18       1.5689      2.00000
     19       1.7026      2.00000
     20       2.5356      2.00000
     21      10.2825      0.00000
     22      11.4133      0.00000
     23      12.0672      0.00000
     24      12.6905      0.00000
     25      12.9076      0.00000
     26      13.4635      0.00000
     27      13.9136      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6615      2.00000
      2     -18.6230      2.00000
      3     -16.1931      2.00000
      4     -16.1505      2.00000
      5     -10.8177      2.00000
      6     -10.6741      2.00000
      7      -7.5979      2.00000
      8      -7.4369      2.00000
      9      -5.4070      2.00000
     10      -5.1079      2.00000
     11      -4.5553      2.00000
     12      -4.3629      2.00000
     13      -3.1019      2.00000
     14      -3.0625      2.00000
     15      -2.9687      2.00000
     16      -2.8201      2.00000
     17       0.8232      2.00000
     18       1.2070      2.00000
     19       1.2754      2.00000
     20       1.9376      2.00000
     21      11.1649      0.00000
     22      11.2550      0.00000
     23      11.9123      0.00000
     24      12.2530      0.00000
     25      13.2117      0.00000
     26      13.6764      0.00000
     27      14.2341      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0025      2.00000
      2     -17.2786      2.00000
      3     -16.5542      2.00000
      4     -14.7425      2.00000
      5     -11.4592      2.00000
      6      -9.7338      2.00000
      7      -9.0869      2.00000
      8      -7.0765      2.00000
      9      -6.2512      2.00000
     10      -5.7617      2.00000
     11      -5.3884      2.00000
     12      -3.9640      2.00000
     13      -3.7456      2.00000
     14      -3.2475      2.00000
     15      -2.7902      2.00000
     16      -1.8871      2.00000
     17       1.3747      2.00000
     18       1.6750      2.00000
     19       2.0217      2.00000
     20       2.1284      2.00000
     21      10.0121      0.00000
     22      11.8100      0.00000
     23      11.9713      0.00000
     24      12.9459      0.00000
     25      12.9964      0.00000
     26      13.6343      0.00000
     27      13.9305      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7611      2.00000
      2     -16.2080      2.00000
      3     -15.3828      2.00000
      4     -15.1800      2.00000
      5     -11.6730      2.00000
      6      -9.8196      2.00000
      7      -9.4889      2.00000
      8      -7.7544      2.00000
      9      -6.3783      2.00000
     10      -6.1132      2.00000
     11      -5.2402      2.00000
     12      -5.0353      2.00000
     13      -3.5712      2.00000
     14      -3.4195      2.00000
     15      -2.3344      2.00000
     16      -1.4486      2.00000
     17       0.7913      2.00000
     18       2.1872      2.00000
     19       2.4067      2.00000
     20       3.3813      2.00000
     21      10.2941      0.00000
     22      10.5232      0.00000
     23      10.8458      0.00000
     24      11.3564      0.00000
     25      11.9234      0.00000
     26      12.8285      0.00000
     27      15.4568      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3142      2.00000
      2     -16.9166      2.00000
      3     -15.8613      2.00000
      4     -15.1813      2.00000
      5     -11.0388      2.00000
      6     -10.5981      2.00000
      7      -9.4615      2.00000
      8      -7.3729      2.00000
      9      -6.1192      2.00000
     10      -4.8708      2.00000
     11      -4.7249      2.00000
     12      -4.2367      2.00000
     13      -3.9205      2.00000
     14      -3.8056      2.00000
     15      -2.9563      2.00000
     16      -1.7911      2.00000
     17       1.0609      2.00000
     18       1.6523      2.00000
     19       1.7900      2.00000
     20       3.0817      2.00000
     21      10.4571      0.00000
     22      11.1311      0.00000
     23      12.0887      0.00000
     24      12.4435      0.00000
     25      12.8828      0.00000
     26      12.9523      0.00000
     27      14.2114      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.9924      2.00000
      2     -18.9922      2.00000
      3     -15.1769      2.00000
      4     -15.1767      2.00000
      5     -11.7680      2.00000
      6     -11.7675      2.00000
      7      -6.6801      2.00000
      8      -6.6798      2.00000
      9      -5.9262      2.00000
     10      -5.9261      2.00000
     11      -4.7416      2.00000
     12      -4.7414      2.00000
     13      -3.0580      2.00000
     14      -3.0579      2.00000
     15      -2.8430      2.00000
     16      -2.8430      2.00000
     17       1.1434      2.00000
     18       1.1444      2.00000
     19       2.0901      2.00000
     20       2.0902      2.00000
     21      11.4523      0.00000
     22      11.4530      0.00000
     23      11.8603      0.00000
     24      11.8609      0.00000
     25      13.5720      0.00000
     26      13.5721      0.00000
     27      13.9939      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4042      2.00000
      2     -17.7511      2.00000
      3     -14.8873      2.00000
      4     -14.2139      2.00000
      5     -11.5410      2.00000
      6     -11.2221      2.00000
      7      -7.8123      2.00000
      8      -7.5280      2.00000
      9      -7.3825      2.00000
     10      -6.6467      2.00000
     11      -4.9087      2.00000
     12      -4.0126      2.00000
     13      -3.7833      2.00000
     14      -3.0927      2.00000
     15      -2.8791      2.00000
     16      -1.2803      2.00000
     17       0.7108      2.00000
     18       1.9417      2.00000
     19       2.1401      2.00000
     20       3.1356      2.00000
     21      10.2275      0.00000
     22      10.8982      0.00000
     23      11.4135      0.00000
     24      11.8312      0.00000
     25      12.3763      0.00000
     26      13.1797      0.00000
     27      14.3684      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9727      2.00000
      2     -17.3159      2.00000
      3     -16.5763      2.00000
      4     -14.7453      2.00000
      5     -11.5443      2.00000
      6      -9.6665      2.00000
      7      -9.0384      2.00000
      8      -6.9296      2.00000
      9      -6.4164      2.00000
     10      -5.6841      2.00000
     11      -5.4565      2.00000
     12      -3.8721      2.00000
     13      -3.7202      2.00000
     14      -3.0622      2.00000
     15      -2.7965      2.00000
     16      -1.8354      2.00000
     17       0.9671      2.00000
     18       1.5723      2.00000
     19       1.7189      2.00000
     20       2.5182      2.00000
     21      10.2874      0.00000
     22      11.4044      0.00000
     23      12.0607      0.00000
     24      12.6820      0.00000
     25      12.8935      0.00000
     26      13.4859      0.00000
     27      13.9130      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6607      2.00000
      2     -18.6221      2.00000
      3     -16.1942      2.00000
      4     -16.1515      2.00000
      5     -10.8217      2.00000
      6     -10.6784      2.00000
      7      -7.5906      2.00000
      8      -7.4286      2.00000
      9      -5.4144      2.00000
     10      -5.1205      2.00000
     11      -4.5484      2.00000
     12      -4.3609      2.00000
     13      -3.1009      2.00000
     14      -3.0607      2.00000
     15      -2.9633      2.00000
     16      -2.8129      2.00000
     17       0.8311      2.00000
     18       1.2034      2.00000
     19       1.2749      2.00000
     20       1.9256      2.00000
     21      11.1580      0.00000
     22      11.2579      0.00000
     23      11.9165      0.00000
     24      12.2594      0.00000
     25      13.1957      0.00000
     26      13.6800      0.00000
     27      14.2366      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9428      2.00000
      2     -17.3528      2.00000
      3     -16.5993      2.00000
      4     -14.7483      2.00000
      5     -11.6214      2.00000
      6      -9.6036      2.00000
      7      -8.9777      2.00000
      8      -6.6595      2.00000
      9      -6.6467      2.00000
     10      -5.6635      2.00000
     11      -5.5447      2.00000
     12      -3.7388      2.00000
     13      -3.7103      2.00000
     14      -2.8915      2.00000
     15      -2.8250      2.00000
     16      -1.7823      2.00000
     17       0.6103      2.00000
     18       1.2615      2.00000
     19       1.7647      2.00000
     20       2.8058      2.00000
     21      10.4633      0.00000
     22      11.4495      0.00000
     23      11.6297      0.00000
     24      12.1667      0.00000
     25      13.0634      0.00000
     26      13.2179      0.00000
     27      13.9689      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3851      2.00000
      2     -19.3358      2.00000
      3     -14.1977      2.00000
      4     -14.1730      2.00000
      5     -11.5253      2.00000
      6     -11.5015      2.00000
      7      -8.2839      2.00000
      8      -8.0979      2.00000
      9      -6.1385      2.00000
     10      -5.9244      2.00000
     11      -4.9208      2.00000
     12      -4.8539      2.00000
     13      -3.7582      2.00000
     14      -3.1148      2.00000
     15      -1.9385      2.00000
     16      -1.7137      2.00000
     17       1.0677      2.00000
     18       1.3780      2.00000
     19       2.0656      2.00000
     20       2.4230      2.00000
     21      10.3524      0.00000
     22      11.4319      0.00000
     23      12.1359      0.00000
     24      12.2743      0.00000
     25      12.7807      0.00000
     26      13.1004      0.00000
     27      14.3354      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9471      2.00000
      2     -18.8919      2.00000
      3     -15.7038      2.00000
      4     -15.6670      2.00000
      5     -10.6562      2.00000
      6     -10.4667      2.00000
      7      -7.3870      2.00000
      8      -7.2655      2.00000
      9      -6.6864      2.00000
     10      -6.5981      2.00000
     11      -4.5644      2.00000
     12      -4.3374      2.00000
     13      -3.5468      2.00000
     14      -2.9709      2.00000
     15      -2.0185      2.00000
     16      -1.9641      2.00000
     17       0.8133      2.00000
     18       1.0406      2.00000
     19       1.4425      2.00000
     20       2.1035      2.00000
     21      10.6955      0.00000
     22      11.2424      0.00000
     23      11.6912      0.00000
     24      12.5500      0.00000
     25      13.1201      0.00000
     26      13.5567      0.00000
     27      14.1330      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6613      2.00000
      2     -17.6605      2.00000
      3     -17.6059      2.00000
      4     -17.6055      2.00000
      5      -9.2403      2.00000
      6      -9.2336      2.00000
      7      -8.9511      2.00000
      8      -8.9447      2.00000
      9      -4.3126      2.00000
     10      -4.3077      2.00000
     11      -4.1603      2.00000
     12      -4.1572      2.00000
     13      -3.1973      2.00000
     14      -3.1850      2.00000
     15      -3.1319      2.00000
     16      -3.1193      2.00000
     17       0.4951      2.00000
     18       0.5020      2.00000
     19       1.3230      2.00000
     20       1.3278      2.00000
     21      11.6952      0.00000
     22      11.7047      0.00000
     23      12.1704      0.00000
     24      12.1741      0.00000
     25      13.2072      0.00000
     26      13.2307      0.00000
     27      13.6740      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.601  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.942  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.749   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.743   0.001
 -0.002  -0.003   0.001  -0.000  -3.947  -0.002   0.001   7.751
  0.008   0.010   7.749   0.003  -0.002 -17.319  -0.007   0.003
 -0.017  -0.022   0.003   7.743   0.001  -0.007 -17.305  -0.004
  0.006   0.008  -0.002   0.001   7.751   0.003  -0.004 -17.322
 total augmentation occupancy for first ion, spin component:           1
  7.311  -3.232  -0.094   0.084  -0.006  -0.025   0.032  -0.007
 -3.232   1.523   0.097  -0.135   0.035   0.017  -0.024   0.006
 -0.094   0.097   1.527  -0.077   0.011   0.139   0.004  -0.003
  0.084  -0.135  -0.077   1.627  -0.056   0.004   0.130   0.002
 -0.006   0.035   0.011  -0.056   1.492  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0035
    FORHF :  cpu time  150.0818: real time  150.6968
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.1161: real time    0.1165
    FORCOR:  cpu time    0.0982: real time    0.0984
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96880

 E6    (eV) :    -1.0410
 E8    (eV) :    -0.9278
 % E8        : 47.13
    FORVDW:  cpu time    0.1441: real time    0.1450

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.23358    91.23358    91.23358
  Ewald     172.28204    -3.33836 -1264.13404    -0.00233     0.03194    -1.31708
  Hartree   581.17119   480.68718  -345.79292     0.00013     0.02009    -0.83355
  E(xc)    -131.27387  -131.47459  -132.24071    -0.00004     0.00005    -0.00023
  Local   -1278.35615 -1011.71249  1034.84261     0.00151    -0.05092     2.09669
  n-local   -71.43124   -74.55328   -82.99997    -0.00009     0.00014    -0.01165
  augment     2.50147     2.90491     4.27939     0.00002    -0.00009     0.00152
  Kinetic   672.91236   685.50846   734.17869     0.00137    -0.00144     0.06034
  Fock      -37.05439   -37.22769   -37.46646    -0.00000     0.00000     0.00011
  vdW        -1.97726    -2.00930    -1.89507    -0.00000    -0.00001    -0.00029
  -------------------------------------------------------------------------------------
  Total       0.00776     0.01842     0.00510     0.00057    -0.00023    -0.00414
  in kB       0.15933     0.37788     0.10466     0.01177    -0.00470    -0.08493
  external pressure =        0.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.08
      direct lattice vectors                 reciprocal lattice vectors
     3.984948234  0.000054416 -0.003530599     0.251039760  0.000005150  0.107757358
    -0.000116871  4.287863564  0.000067330     0.000093742  0.233214660  0.109399546
    -1.962155317 -2.143574577  4.571289117     0.000193887 -0.000003431  0.218838288

  length of vectors
     3.984949798  4.287863566  5.416793299     0.273189695  0.257599199  0.218838373


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.653E+01 -.350E+02 0.115E+03   0.832E+01 0.375E+02 -.120E+03   -.172E+01 -.243E+01 0.489E+01
   -.678E+01 0.350E+02 -.115E+03   0.858E+01 -.376E+02 0.120E+03   -.173E+01 0.243E+01 -.489E+01
   -.676E+01 -.350E+02 -.115E+03   0.856E+01 0.376E+02 0.120E+03   -.173E+01 -.243E+01 -.489E+01
   -.654E+01 0.350E+02 0.115E+03   0.832E+01 -.375E+02 -.120E+03   -.172E+01 0.243E+01 0.489E+01
   -.974E+01 -.238E+02 0.605E+02   0.113E+02 0.262E+02 -.661E+02   -.155E+01 -.229E+01 0.540E+01
   -.991E+01 0.238E+02 -.605E+02   0.115E+02 -.262E+02 0.661E+02   -.156E+01 0.229E+01 -.540E+01
   -.991E+01 -.238E+02 -.605E+02   0.115E+02 0.262E+02 0.661E+02   -.156E+01 -.229E+01 -.540E+01
   -.974E+01 0.238E+02 0.605E+02   0.113E+02 -.262E+02 -.661E+02   -.155E+01 0.229E+01 0.540E+01
   0.123E+02 -.395E+02 0.126E+03   -.200E+02 0.505E+02 -.143E+03   0.710E+01 -.102E+02 0.162E+02
   0.121E+02 0.395E+02 -.126E+03   -.198E+02 -.505E+02 0.143E+03   0.707E+01 0.102E+02 -.162E+02
   0.121E+02 -.395E+02 -.126E+03   -.198E+02 0.505E+02 0.143E+03   0.707E+01 -.102E+02 -.162E+02
   0.123E+02 0.395E+02 0.126E+03   -.200E+02 -.505E+02 -.143E+03   0.710E+01 0.102E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.143E-03 0.416E-02   -.355E-14 -.355E-13 0.000E+00   0.152E+02 0.157E-03 -.362E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.33923      1.71465      4.09331        -0.002326      0.002732     -0.004592
      0.31004      0.32737      0.72103        -0.002586     -0.001658      0.001498
      2.30251      1.71425      0.71930        -0.002617      0.001733      0.001694
     -1.65320      0.32774      4.09517        -0.002377     -0.003126     -0.005327
      0.62422      2.12511      3.12557        -0.002599      0.002461      0.001377
      0.59715     -0.08306      1.68820         0.001248     -0.002782      0.000515
      2.58985      2.12449      1.68650         0.000184      0.003291      0.000321
      2.61680     -0.08283      3.12398        -0.002757     -0.001986      0.001149
     -1.12305      1.66903      4.18275         0.002185      0.002329     -0.000534
      2.83253      0.37301      0.63051         0.004617     -0.002403      0.002841
      0.84003      1.66868      0.63249         0.004789      0.001746      0.002074
      0.86946      0.37338      4.18101         0.002241     -0.002337     -0.001017
 -----------------------------------------------------------------------------------
    total drift:                                0.001091     -0.000060     -0.000154


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09367384 eV

  energy  without entropy=      -97.09367384  energy(sigma->0) =      -97.09367384
  enthalpy is  TOTEN    =       -97.09362511 eV   P V=        0.00004873

 d Force = 0.3797899E-11[ 0.382E-11, 0.377E-11]  d Energy = 0.1465796E-07-0.147E-07
 d Force =-0.8532051E-07[-0.853E-07,-0.853E-07]  d Ewald  =-0.2105669E-06 0.125E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1028


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0105: real time    0.0110
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0171: real time    0.0172
    ORTHCH:  cpu time    0.0147: real time    0.0148
    CHARGE:  cpu time    0.0695: real time    0.0697
 writing wavefunctions
     LOOP+:  cpu time  446.9506: real time  448.8420


--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0960
    SETDIJ:  cpu time    0.0047: real time    0.0048
    TRIAL :  cpu time   98.5319: real time   98.9547
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0696: real time    0.0698
    --------------------------------------------
      LOOP:  cpu time   98.7056: real time   99.1294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3276124E-03  (-0.7349036E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437120 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.21377806
  Ewald energy   TEWEN  =     -1095.05281175
  -Hartree energ DENC   =      -716.01629004
  -exchange      EXHF   =        92.47952719
  -V(xc)+E(xc)   XCENC  =       120.79970898
  PAW double counting   =      3694.44828517    -3704.14879574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.89646392
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12520242 eV

  energy without entropy =      -95.12520242  energy(sigma->0) =      -95.12520242
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0963
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   99.4106: real time   99.8451
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0700: real time    0.0702
    --------------------------------------------
      LOOP:  cpu time   99.5819: real time  100.0170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5697614E-04  (-0.3918055E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437601 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.21377806
  Ewald energy   TEWEN  =     -1095.05281175
  -Hartree energ DENC   =      -716.09997920
  -exchange      EXHF   =        92.48219808
  -V(xc)+E(xc)   XCENC  =       120.80315967
  PAW double counting   =      3694.03109022    -3703.73232884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.81822527
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12525940 eV

  energy without entropy =      -95.12525940  energy(sigma->0) =      -95.12525940
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.0963
    SETDIJ:  cpu time    0.0047: real time    0.0048
    TRIAL :  cpu time   98.7020: real time   99.1001
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0690: real time    0.0692
    --------------------------------------------
      LOOP:  cpu time   98.8724: real time   99.2711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2798140E-04  (-0.1453896E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4437189 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.21377806
  Ewald energy   TEWEN  =     -1095.05281175
  -Hartree energ DENC   =      -716.14453784
  -exchange      EXHF   =        92.48359372
  -V(xc)+E(xc)   XCENC  =       120.80499835
  PAW double counting   =      3693.75623558    -3703.45782872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.77657440
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12528738 eV

  energy without entropy =      -95.12528738  energy(sigma->0) =      -95.12528738
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0963
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.5814: real time   98.9836
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0690: real time    0.0692
    --------------------------------------------
      LOOP:  cpu time   98.7516: real time   99.1544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9685204E-05  (-0.4097883E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436669 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.21377806
  Ewald energy   TEWEN  =     -1095.05281175
  -Hartree energ DENC   =      -716.14089797
  -exchange      EXHF   =        92.48343830
  -V(xc)+E(xc)   XCENC  =       120.80484289
  PAW double counting   =      3693.70459696    -3703.40610200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.78000118
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12529706 eV

  energy without entropy =      -95.12529706  energy(sigma->0) =      -95.12529706
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   98.7017: real time   99.1004
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0692: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   98.8721: real time   99.2712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2298282E-05  (-0.9460651E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436515 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.21377806
  Ewald energy   TEWEN  =     -1095.05281175
  -Hartree energ DENC   =      -716.12716057
  -exchange      EXHF   =        92.48298835
  -V(xc)+E(xc)   XCENC  =       120.80426642
  PAW double counting   =      3693.71770576    -3703.41903886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.79288640
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12529936 eV

  energy without entropy =      -95.12529936  energy(sigma->0) =      -95.12529936
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.0971
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   98.5299: real time   98.9339
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   98.3294: real time   98.7331
    CHARGE:  cpu time    0.0695: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time  197.0292: real time  197.8382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5318925E-06  (-0.4497051E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4436555 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        91.21377806
  Ewald energy   TEWEN  =     -1095.05281175
  -Hartree energ DENC   =      -716.12561924
  -exchange      EXHF   =        92.48309663
  -V(xc)+E(xc)   XCENC  =       120.80419052
  PAW double counting   =      3693.69845812    -3703.39975564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.79434973
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.12529989 eV

  energy without entropy =      -95.12529989  energy(sigma->0) =      -95.12529989
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9098


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -48.8805       2 -48.8809       3 -48.8808       4 -48.8806       5 -30.2285
       6 -30.2275       7 -30.2275       8 -30.2288       9 -60.7268      10 -60.7266
      11 -60.7268      12 -60.7266
 
 
 
 E-fermi :   3.4678     XC(G=0):  -8.4638     alpha+bet :-10.9976


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8218      2.00000
      2     -16.0546      2.00000
      3     -15.3469      2.00000
      4     -15.1409      2.00000
      5     -11.6751      2.00000
      6      -9.9340      2.00000
      7      -9.1929      2.00000
      8      -7.5219      2.00000
      9      -7.1656      2.00000
     10      -6.1893      2.00000
     11      -5.5212      2.00000
     12      -4.8281      2.00000
     13      -4.2491      2.00000
     14      -3.4899      2.00000
     15      -2.1460      2.00000
     16      -1.3430      2.00000
     17       1.3483      2.00000
     18       2.1771      2.00000
     19       3.0274      2.00000
     20       3.1342      2.00000
     21      10.4338      0.00000
     22      11.0817      0.00000
     23      11.2750      0.00000
     24      12.4056      0.00000
     25      12.9493      0.00000
     26      12.9543      0.00000
     27      14.3099      0.00000

 k-point     2 :       0.2500   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -20.3563      2.00000
      2     -16.8846      2.00000
      3     -15.7636      2.00000
      4     -15.1680      2.00000
      5     -11.1239      2.00000
      6     -10.5348      2.00000
      7      -9.4927      2.00000
      8      -7.0573      2.00000
      9      -6.5456      2.00000
     10      -5.0089      2.00000
     11      -4.8222      2.00000
     12      -4.3325      2.00000
     13      -4.1030      2.00000
     14      -3.6475      2.00000
     15      -2.8920      2.00000
     16      -2.0609      2.00000
     17       1.6351      2.00000
     18       1.6412      2.00000
     19       2.3035      2.00000
     20       2.6968      2.00000
     21      10.6541      0.00000
     22      11.9282      0.00000
     23      12.2578      0.00000
     24      12.3532      0.00000
     25      13.2069      0.00000
     26      13.2472      0.00000
     27      13.7518      0.00000

 k-point     3 :       0.5000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -18.9933      2.00000
      2     -18.9930      2.00000
      3     -15.1763      2.00000
      4     -15.1760      2.00000
      5     -11.7646      2.00000
      6     -11.7638      2.00000
      7      -6.6951      2.00000
      8      -6.6946      2.00000
      9      -5.9123      2.00000
     10      -5.9122      2.00000
     11      -4.7494      2.00000
     12      -4.7491      2.00000
     13      -3.0695      2.00000
     14      -3.0693      2.00000
     15      -2.8435      2.00000
     16      -2.8434      2.00000
     17       1.1284      2.00000
     18       1.1296      2.00000
     19       2.1040      2.00000
     20       2.1043      2.00000
     21      11.4686      0.00000
     22      11.4691      0.00000
     23      11.8603      0.00000
     24      11.8607      0.00000
     25      13.5773      0.00000
     26      13.5774      0.00000
     27      14.0015      0.00000

 k-point     4 :       0.0000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -20.4473      2.00000
      2     -17.6961      2.00000
      3     -14.8614      2.00000
      4     -14.1516      2.00000
      5     -11.5690      2.00000
      6     -11.1476      2.00000
      7      -7.8295      2.00000
      8      -7.6326      2.00000
      9      -7.5228      2.00000
     10      -6.4614      2.00000
     11      -5.4732      2.00000
     12      -3.9595      2.00000
     13      -3.8176      2.00000
     14      -2.9823      2.00000
     15      -2.8914      2.00000
     16      -1.3336      2.00000
     17       1.0286      2.00000
     18       2.0445      2.00000
     19       2.5526      2.00000
     20       2.7760      2.00000
     21       9.8138      0.00000
     22      11.1893      0.00000
     23      12.0304      0.00000
     24      12.3635      0.00000
     25      12.6646      0.00000
     26      13.2858      0.00000
     27      13.6511      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -19.9731      2.00000
      2     -17.3155      2.00000
      3     -16.5776      2.00000
      4     -14.7449      2.00000
      5     -11.5409      2.00000
      6      -9.6707      2.00000
      7      -9.0326      2.00000
      8      -6.9355      2.00000
      9      -6.4144      2.00000
     10      -5.6974      2.00000
     11      -5.4570      2.00000
     12      -3.8782      2.00000
     13      -3.7137      2.00000
     14      -3.0678      2.00000
     15      -2.7992      2.00000
     16      -1.8420      2.00000
     17       0.9726      2.00000
     18       1.5675      2.00000
     19       1.7016      2.00000
     20       2.5338      2.00000
     21      10.2794      0.00000
     22      11.4104      0.00000
     23      12.0647      0.00000
     24      12.6860      0.00000
     25      12.9038      0.00000
     26      13.4618      0.00000
     27      13.9099      0.00000

 k-point     6 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1     -18.6613      2.00000
      2     -18.6227      2.00000
      3     -16.1939      2.00000
      4     -16.1510      2.00000
      5     -10.8184      2.00000
      6     -10.6752      2.00000
      7      -7.6001      2.00000
      8      -7.4388      2.00000
      9      -5.4076      2.00000
     10      -5.1091      2.00000
     11      -4.5562      2.00000
     12      -4.3638      2.00000
     13      -3.1039      2.00000
     14      -3.0647      2.00000
     15      -2.9710      2.00000
     16      -2.8220      2.00000
     17       0.8221      2.00000
     18       1.2055      2.00000
     19       1.2737      2.00000
     20       1.9359      2.00000
     21      11.1622      0.00000
     22      11.2523      0.00000
     23      11.9096      0.00000
     24      12.2500      0.00000
     25      13.2088      0.00000
     26      13.6729      0.00000
     27      14.2325      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.0022      2.00000
      2     -17.2790      2.00000
      3     -16.5540      2.00000
      4     -14.7438      2.00000
      5     -11.4596      2.00000
      6      -9.7363      2.00000
      7      -9.0877      2.00000
      8      -7.0768      2.00000
      9      -6.2523      2.00000
     10      -5.7632      2.00000
     11      -5.3896      2.00000
     12      -3.9661      2.00000
     13      -3.7471      2.00000
     14      -3.2478      2.00000
     15      -2.7930      2.00000
     16      -1.8896      2.00000
     17       1.3729      2.00000
     18       1.6734      2.00000
     19       2.0196      2.00000
     20       2.1272      2.00000
     21      10.0090      0.00000
     22      11.8073      0.00000
     23      11.9686      0.00000
     24      12.9417      0.00000
     25      12.9935      0.00000
     26      13.6294      0.00000
     27      13.9274      0.00000

 k-point     8 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -19.3850      2.00000
      2     -19.3359      2.00000
      3     -14.1978      2.00000
      4     -14.1733      2.00000
      5     -11.5274      2.00000
      6     -11.5031      2.00000
      7      -8.2837      2.00000
      8      -8.0981      2.00000
      9      -6.1396      2.00000
     10      -5.9255      2.00000
     11      -4.9220      2.00000
     12      -4.8555      2.00000
     13      -3.7607      2.00000
     14      -3.1174      2.00000
     15      -1.9417      2.00000
     16      -1.7160      2.00000
     17       1.0667      2.00000
     18       1.3772      2.00000
     19       2.0644      2.00000
     20       2.4211      2.00000
     21      10.3497      0.00000
     22      11.4281      0.00000
     23      12.1327      0.00000
     24      12.2696      0.00000
     25      12.7749      0.00000
     26      13.0953      0.00000
     27      14.3367      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.9471      2.00000
      2     -18.8919      2.00000
      3     -15.7042      2.00000
      4     -15.6671      2.00000
      5     -10.6577      2.00000
      6     -10.4682      2.00000
      7      -7.3884      2.00000
      8      -7.2668      2.00000
      9      -6.6871      2.00000
     10      -6.5985      2.00000
     11      -4.5655      2.00000
     12      -4.3391      2.00000
     13      -3.5490      2.00000
     14      -2.9731      2.00000
     15      -2.0213      2.00000
     16      -1.9665      2.00000
     17       0.8121      2.00000
     18       1.0397      2.00000
     19       1.4409      2.00000
     20       2.1020      2.00000
     21      10.6925      0.00000
     22      11.2397      0.00000
     23      11.6893      0.00000
     24      12.5475      0.00000
     25      13.1142      0.00000
     26      13.5522      0.00000
     27      14.1302      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.6615      2.00000
      2     -17.6608      2.00000
      3     -17.6059      2.00000
      4     -17.6056      2.00000
      5      -9.2419      2.00000
      6      -9.2344      2.00000
      7      -8.9526      2.00000
      8      -8.9461      2.00000
      9      -4.3139      2.00000
     10      -4.3091      2.00000
     11      -4.1611      2.00000
     12      -4.1579      2.00000
     13      -3.1997      2.00000
     14      -3.1874      2.00000
     15      -3.1342      2.00000
     16      -3.1218      2.00000
     17       0.4937      2.00000
     18       0.5007      2.00000
     19       1.3215      2.00000
     20       1.3270      2.00000
     21      11.6920      0.00000
     22      11.7014      0.00000
     23      12.1675      0.00000
     24      12.1716      0.00000
     25      13.2052      0.00000
     26      13.2296      0.00000
     27      13.6634      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.7916      2.00000
      2     -16.1312      2.00000
      3     -15.3661      2.00000
      4     -15.1603      2.00000
      5     -11.6750      2.00000
      6      -9.8764      2.00000
      7      -9.3537      2.00000
      8      -7.6925      2.00000
      9      -6.7204      2.00000
     10      -6.1529      2.00000
     11      -5.2963      2.00000
     12      -5.0694      2.00000
     13      -3.8566      2.00000
     14      -3.4585      2.00000
     15      -2.2167      2.00000
     16      -1.3954      2.00000
     17       1.0446      2.00000
     18       2.1292      2.00000
     19       2.6164      2.00000
     20       3.4194      2.00000
     21      10.4536      0.00000
     22      10.7745      0.00000
     23      11.1568      0.00000
     24      11.4067      0.00000
     25      12.4709      0.00000
     26      12.9074      0.00000
     27      15.0875      0.00000

 k-point    12 :       0.2500   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3143      2.00000
      2     -16.9173      2.00000
      3     -15.8605      2.00000
      4     -15.1829      2.00000
      5     -11.0348      2.00000
      6     -10.5971      2.00000
      7      -9.4642      2.00000
      8      -7.3717      2.00000
      9      -6.1247      2.00000
     10      -4.8783      2.00000
     11      -4.7278      2.00000
     12      -4.2473      2.00000
     13      -3.9141      2.00000
     14      -3.8058      2.00000
     15      -2.9586      2.00000
     16      -1.7959      2.00000
     17       1.0636      2.00000
     18       1.6375      2.00000
     19       1.7856      2.00000
     20       3.0923      2.00000
     21      10.4610      0.00000
     22      11.1328      0.00000
     23      12.0898      0.00000
     24      12.4472      0.00000
     25      12.8894      0.00000
     26      12.9484      0.00000
     27      14.2262      0.00000

 k-point    13 :       0.5000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0196      2.00000
      2     -18.9649      2.00000
      3     -15.2106      2.00000
      4     -15.1450      2.00000
      5     -11.8055      2.00000
      6     -11.7243      2.00000
      7      -6.6958      2.00000
      8      -6.6560      2.00000
      9      -6.1858      2.00000
     10      -5.5820      2.00000
     11      -5.0002      2.00000
     12      -4.5825      2.00000
     13      -3.0703      2.00000
     14      -3.0659      2.00000
     15      -2.8954      2.00000
     16      -2.7927      2.00000
     17       0.8402      2.00000
     18       1.5794      2.00000
     19       1.5984      2.00000
     20       2.5038      2.00000
     21      10.8849      0.00000
     22      11.8004      0.00000
     23      11.8042      0.00000
     24      12.0033      0.00000
     25      13.4842      0.00000
     26      13.6142      0.00000
     27      13.8421      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.3559      2.00000
      2     -16.8836      2.00000
      3     -15.7646      2.00000
      4     -15.1685      2.00000
      5     -11.1273      2.00000
      6     -10.5372      2.00000
      7      -9.4923      2.00000
      8      -7.0635      2.00000
      9      -6.5362      2.00000
     10      -4.9975      2.00000
     11      -4.8286      2.00000
     12      -4.3257      2.00000
     13      -4.1076      2.00000
     14      -3.6481      2.00000
     15      -2.8900      2.00000
     16      -2.0590      2.00000
     17       1.6367      2.00000
     18       1.6382      2.00000
     19       2.3187      2.00000
     20       2.6828      2.00000
     21      10.6539      0.00000
     22      11.9121      0.00000
     23      12.2384      0.00000
     24      12.3555      0.00000
     25      13.2047      0.00000
     26      13.2375      0.00000
     27      13.7319      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4039      2.00000
      2     -17.7515      2.00000
      3     -14.8868      2.00000
      4     -14.2154      2.00000
      5     -11.5434      2.00000
      6     -11.2222      2.00000
      7      -7.8129      2.00000
      8      -7.5290      2.00000
      9      -7.3826      2.00000
     10      -6.6476      2.00000
     11      -4.9106      2.00000
     12      -4.0155      2.00000
     13      -3.7852      2.00000
     14      -3.0947      2.00000
     15      -2.8805      2.00000
     16      -1.2830      2.00000
     17       0.7097      2.00000
     18       1.9403      2.00000
     19       2.1389      2.00000
     20       3.1333      2.00000
     21      10.2251      0.00000
     22      10.8947      0.00000
     23      11.4080      0.00000
     24      11.8265      0.00000
     25      12.3719      0.00000
     26      13.1803      0.00000
     27      14.3661      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9425      2.00000
      2     -17.3533      2.00000
      3     -16.5992      2.00000
      4     -14.7493      2.00000
      5     -11.6218      2.00000
      6      -9.6059      2.00000
      7      -8.9788      2.00000
      8      -6.6601      2.00000
      9      -6.6474      2.00000
     10      -5.6647      2.00000
     11      -5.5457      2.00000
     12      -3.7406      2.00000
     13      -3.7123      2.00000
     14      -2.8939      2.00000
     15      -2.8260      2.00000
     16      -1.7853      2.00000
     17       0.6090      2.00000
     18       1.2607      2.00000
     19       1.7632      2.00000
     20       2.8034      2.00000
     21      10.4609      0.00000
     22      11.4467      0.00000
     23      11.6269      0.00000
     24      12.1617      0.00000
     25      13.0596      0.00000
     26      13.2142      0.00000
     27      13.9680      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6605      2.00000
      2     -18.6219      2.00000
      3     -16.1949      2.00000
      4     -16.1520      2.00000
      5     -10.8224      2.00000
      6     -10.6794      2.00000
      7      -7.5925      2.00000
      8      -7.4307      2.00000
      9      -5.4152      2.00000
     10      -5.1217      2.00000
     11      -4.5494      2.00000
     12      -4.3617      2.00000
     13      -3.1028      2.00000
     14      -3.0628      2.00000
     15      -2.9655      2.00000
     16      -2.8147      2.00000
     17       0.8302      2.00000
     18       1.2016      2.00000
     19       1.2740      2.00000
     20       1.9233      2.00000
     21      11.1552      0.00000
     22      11.2551      0.00000
     23      11.9138      0.00000
     24      12.2566      0.00000
     25      13.1924      0.00000
     26      13.6768      0.00000
     27      14.2342      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9725      2.00000
      2     -17.3163      2.00000
      3     -16.5761      2.00000
      4     -14.7466      2.00000
      5     -11.5447      2.00000
      6      -9.6689      2.00000
      7      -9.0392      2.00000
      8      -6.9298      2.00000
      9      -6.4172      2.00000
     10      -5.6857      2.00000
     11      -5.4577      2.00000
     12      -3.8744      2.00000
     13      -3.7218      2.00000
     14      -3.0634      2.00000
     15      -2.7987      2.00000
     16      -1.8380      2.00000
     17       0.9654      2.00000
     18       1.5708      2.00000
     19       1.7183      2.00000
     20       2.5159      2.00000
     21      10.2845      0.00000
     22      11.4012      0.00000
     23      12.0581      0.00000
     24      12.6771      0.00000
     25      12.8896      0.00000
     26      13.4843      0.00000
     27      13.9091      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.3923      2.00000
      2     -19.3283      2.00000
      3     -14.1926      2.00000
      4     -14.1794      2.00000
      5     -11.5971      2.00000
      6     -11.4331      2.00000
      7      -8.2957      2.00000
      8      -8.0657      2.00000
      9      -6.1137      2.00000
     10      -5.9878      2.00000
     11      -4.9771      2.00000
     12      -4.7633      2.00000
     13      -3.8062      2.00000
     14      -3.1235      2.00000
     15      -1.9910      2.00000
     16      -1.6491      2.00000
     17       1.2635      2.00000
     18       1.3097      2.00000
     19       1.8116      2.00000
     20       2.5876      2.00000
     21      10.2800      0.00000
     22      11.6234      0.00000
     23      11.8504      0.00000
     24      12.3747      0.00000
     25      12.5033      0.00000
     26      13.3757      0.00000
     27      14.0664      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9473      2.00000
      2     -18.8917      2.00000
      3     -15.7039      2.00000
      4     -15.6674      2.00000
      5     -10.6605      2.00000
      6     -10.4653      2.00000
      7      -7.3832      2.00000
      8      -7.2721      2.00000
      9      -6.6863      2.00000
     10      -6.5996      2.00000
     11      -4.5680      2.00000
     12      -4.3338      2.00000
     13      -3.5549      2.00000
     14      -2.9701      2.00000
     15      -2.0187      2.00000
     16      -1.9690      2.00000
     17       0.8075      2.00000
     18       1.0466      2.00000
     19       1.4479      2.00000
     20       2.0927      2.00000
     21      10.6914      0.00000
     22      11.2448      0.00000
     23      11.6826      0.00000
     24      12.5503      0.00000
     25      13.1078      0.00000
     26      13.5559      0.00000
     27      14.1370      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6553      2.00000
      2     -17.6551      2.00000
      3     -17.6120      2.00000
      4     -17.6118      2.00000
      5      -9.1258      2.00000
      6      -9.1254      2.00000
      7      -9.0693      2.00000
      8      -9.0690      2.00000
      9      -4.3090      2.00000
     10      -4.3089      2.00000
     11      -4.1576      2.00000
     12      -4.1574      2.00000
     13      -3.1700      2.00000
     14      -3.1697      2.00000
     15      -3.1486      2.00000
     16      -3.1483      2.00000
     17       0.7610      2.00000
     18       0.7613      2.00000
     19       1.0292      2.00000
     20       1.0296      2.00000
     21      11.7937      0.00000
     22      11.7941      0.00000
     23      12.1724      0.00000
     24      12.1728      0.00000
     25      13.3910      0.00000
     26      13.3913      0.00000
     27      13.5400      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -18.9472      2.00000
      2     -18.8918      2.00000
      3     -15.7039      2.00000
      4     -15.6675      2.00000
      5     -10.6603      2.00000
      6     -10.4654      2.00000
      7      -7.3834      2.00000
      8      -7.2721      2.00000
      9      -6.6862      2.00000
     10      -6.5998      2.00000
     11      -4.5682      2.00000
     12      -4.3335      2.00000
     13      -3.5550      2.00000
     14      -2.9703      2.00000
     15      -2.0189      2.00000
     16      -1.9687      2.00000
     17       0.8074      2.00000
     18       1.0466      2.00000
     19       1.4483      2.00000
     20       2.0925      2.00000
     21      10.6917      0.00000
     22      11.2448      0.00000
     23      11.6827      0.00000
     24      12.5502      0.00000
     25      13.1080      0.00000
     26      13.5557      0.00000
     27      14.1355      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.4473      2.00000
      2     -17.6961      2.00000
      3     -14.8614      2.00000
      4     -14.1516      2.00000
      5     -11.5690      2.00000
      6     -11.1476      2.00000
      7      -7.8297      2.00000
      8      -7.6326      2.00000
      9      -7.5227      2.00000
     10      -6.4615      2.00000
     11      -5.4730      2.00000
     12      -3.9594      2.00000
     13      -3.8175      2.00000
     14      -2.9824      2.00000
     15      -2.8912      2.00000
     16      -1.3336      2.00000
     17       1.0288      2.00000
     18       2.0445      2.00000
     19       2.5526      2.00000
     20       2.7759      2.00000
     21       9.8139      0.00000
     22      11.1894      0.00000
     23      12.0307      0.00000
     24      12.3630      0.00000
     25      12.6647      0.00000
     26      13.2846      0.00000
     27      13.6510      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.9731      2.00000
      2     -17.3154      2.00000
      3     -16.5775      2.00000
      4     -14.7452      2.00000
      5     -11.5410      2.00000
      6      -9.6710      2.00000
      7      -9.0323      2.00000
      8      -6.9353      2.00000
      9      -6.4145      2.00000
     10      -5.6975      2.00000
     11      -5.4570      2.00000
     12      -3.8783      2.00000
     13      -3.7136      2.00000
     14      -3.0675      2.00000
     15      -2.7994      2.00000
     16      -1.8419      2.00000
     17       0.9732      2.00000
     18       1.5672      2.00000
     19       1.7016      2.00000
     20       2.5334      2.00000
     21      10.2795      0.00000
     22      11.4101      0.00000
     23      12.0647      0.00000
     24      12.6862      0.00000
     25      12.9036      0.00000
     26      13.4612      0.00000
     27      13.9093      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -18.6613      2.00000
      2     -18.6228      2.00000
      3     -16.1937      2.00000
      4     -16.1512      2.00000
      5     -10.8186      2.00000
      6     -10.6750      2.00000
      7      -7.5999      2.00000
      8      -7.4391      2.00000
      9      -5.4078      2.00000
     10      -5.1088      2.00000
     11      -4.5563      2.00000
     12      -4.3637      2.00000
     13      -3.1038      2.00000
     14      -3.0647      2.00000
     15      -2.9709      2.00000
     16      -2.8222      2.00000
     17       0.8223      2.00000
     18       1.2056      2.00000
     19       1.2740      2.00000
     20       1.9354      2.00000
     21      11.1622      0.00000
     22      11.2523      0.00000
     23      11.9092      0.00000
     24      12.2504      0.00000
     25      13.2092      0.00000
     26      13.6731      0.00000
     27      14.2320      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.0022      2.00000
      2     -17.2791      2.00000
      3     -16.5541      2.00000
      4     -14.7436      2.00000
      5     -11.4597      2.00000
      6      -9.7361      2.00000
      7      -9.0879      2.00000
      8      -7.0770      2.00000
      9      -6.2524      2.00000
     10      -5.7631      2.00000
     11      -5.3894      2.00000
     12      -3.9657      2.00000
     13      -3.7472      2.00000
     14      -3.2481      2.00000
     15      -2.7929      2.00000
     16      -1.8897      2.00000
     17       1.3727      2.00000
     18       1.6735      2.00000
     19       2.0198      2.00000
     20       2.1271      2.00000
     21      10.0089      0.00000
     22      11.8075      0.00000
     23      11.9684      0.00000
     24      12.9419      0.00000
     25      12.9939      0.00000
     26      13.6294      0.00000
     27      13.9276      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7607      2.00000
      2     -16.2081      2.00000
      3     -15.3850      2.00000
      4     -15.1794      2.00000
      5     -11.6753      2.00000
      6      -9.8184      2.00000
      7      -9.4903      2.00000
      8      -7.7550      2.00000
      9      -6.3786      2.00000
     10      -6.1150      2.00000
     11      -5.2429      2.00000
     12      -5.0372      2.00000
     13      -3.5734      2.00000
     14      -3.4212      2.00000
     15      -2.3334      2.00000
     16      -1.4525      2.00000
     17       0.7898      2.00000
     18       2.1868      2.00000
     19       2.4043      2.00000
     20       3.3787      2.00000
     21      10.2917      0.00000
     22      10.5207      0.00000
     23      10.8406      0.00000
     24      11.3529      0.00000
     25      11.9170      0.00000
     26      12.8302      0.00000
     27      15.4527      0.00000

 k-point    28 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3138      2.00000
      2     -16.9163      2.00000
      3     -15.8616      2.00000
      4     -15.1834      2.00000
      5     -11.0382      2.00000
      6     -10.5994      2.00000
      7      -9.4638      2.00000
      8      -7.3734      2.00000
      9      -6.1199      2.00000
     10      -4.8721      2.00000
     11      -4.7260      2.00000
     12      -4.2390      2.00000
     13      -3.9226      2.00000
     14      -3.8081      2.00000
     15      -2.9559      2.00000
     16      -1.7942      2.00000
     17       1.0590      2.00000
     18       1.6519      2.00000
     19       1.7884      2.00000
     20       3.0789      2.00000
     21      10.4545      0.00000
     22      11.1283      0.00000
     23      12.0838      0.00000
     24      12.4387      0.00000
     25      12.8828      0.00000
     26      12.9474      0.00000
     27      14.2074      0.00000

 k-point    29 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.9921      2.00000
      2     -18.9918      2.00000
      3     -15.1781      2.00000
      4     -15.1778      2.00000
      5     -11.7686      2.00000
      6     -11.7678      2.00000
      7      -6.6828      2.00000
      8      -6.6823      2.00000
      9      -5.9273      2.00000
     10      -5.9271      2.00000
     11      -4.7419      2.00000
     12      -4.7416      2.00000
     13      -3.0594      2.00000
     14      -3.0592      2.00000
     15      -2.8454      2.00000
     16      -2.8454      2.00000
     17       1.1425      2.00000
     18       1.1438      2.00000
     19       2.0876      2.00000
     20       2.0877      2.00000
     21      11.4494      0.00000
     22      11.4504      0.00000
     23      11.8575      0.00000
     24      11.8583      0.00000
     25      13.5678      0.00000
     26      13.5680      0.00000
     27      13.9925      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.4039      2.00000
      2     -17.7515      2.00000
      3     -14.8868      2.00000
      4     -14.2154      2.00000
      5     -11.5434      2.00000
      6     -11.2222      2.00000
      7      -7.8129      2.00000
      8      -7.5291      2.00000
      9      -7.3826      2.00000
     10      -6.6476      2.00000
     11      -4.9104      2.00000
     12      -4.0154      2.00000
     13      -3.7853      2.00000
     14      -3.0946      2.00000
     15      -2.8804      2.00000
     16      -1.2830      2.00000
     17       0.7098      2.00000
     18       1.9402      2.00000
     19       2.1389      2.00000
     20       3.1331      2.00000
     21      10.2251      0.00000
     22      10.8944      0.00000
     23      11.4081      0.00000
     24      11.8270      0.00000
     25      12.3715      0.00000
     26      13.1803      0.00000
     27      14.3651      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9724      2.00000
      2     -17.3163      2.00000
      3     -16.5762      2.00000
      4     -14.7464      2.00000
      5     -11.5448      2.00000
      6      -9.6688      2.00000
      7      -9.0394      2.00000
      8      -6.9300      2.00000
      9      -6.4173      2.00000
     10      -5.6856      2.00000
     11      -5.4574      2.00000
     12      -3.8740      2.00000
     13      -3.7219      2.00000
     14      -3.0633      2.00000
     15      -2.7989      2.00000
     16      -1.8381      2.00000
     17       0.9655      2.00000
     18       1.5708      2.00000
     19       1.7181      2.00000
     20       2.5158      2.00000
     21      10.2845      0.00000
     22      11.4011      0.00000
     23      12.0582      0.00000
     24      12.6774      0.00000
     25      12.8897      0.00000
     26      13.4838      0.00000
     27      13.9091      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -18.6605      2.00000
      2     -18.6219      2.00000
      3     -16.1948      2.00000
      4     -16.1522      2.00000
      5     -10.8225      2.00000
      6     -10.6793      2.00000
      7      -7.5925      2.00000
      8      -7.4308      2.00000
      9      -5.4153      2.00000
     10      -5.1216      2.00000
     11      -4.5494      2.00000
     12      -4.3616      2.00000
     13      -3.1027      2.00000
     14      -3.0627      2.00000
     15      -2.9656      2.00000
     16      -2.8149      2.00000
     17       0.8303      2.00000
     18       1.2020      2.00000
     19       1.2735      2.00000
     20       1.9233      2.00000
     21      11.1550      0.00000
     22      11.2552      0.00000
     23      11.9136      0.00000
     24      12.2570      0.00000
     25      13.1926      0.00000
     26      13.6768      0.00000
     27      14.2346      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -19.9425      2.00000
      2     -17.3532      2.00000
      3     -16.5991      2.00000
      4     -14.7496      2.00000
      5     -11.6217      2.00000
      6      -9.6060      2.00000
      7      -8.9786      2.00000
      8      -6.6599      2.00000
      9      -6.6475      2.00000
     10      -5.6648      2.00000
     11      -5.5458      2.00000
     12      -3.7408      2.00000
     13      -3.7122      2.00000
     14      -2.8941      2.00000
     15      -2.8260      2.00000
     16      -1.7851      2.00000
     17       0.6093      2.00000
     18       1.2607      2.00000
     19       1.7632      2.00000
     20       2.8032      2.00000
     21      10.4611      0.00000
     22      11.4462      0.00000
     23      11.6270      0.00000
     24      12.1618      0.00000
     25      13.0592      0.00000
     26      13.2142      0.00000
     27      13.9682      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.3851      2.00000
      2     -19.3358      2.00000
      3     -14.1979      2.00000
      4     -14.1732      2.00000
      5     -11.5272      2.00000
      6     -11.5035      2.00000
      7      -8.2841      2.00000
      8      -8.0979      2.00000
      9      -6.1394      2.00000
     10      -5.9254      2.00000
     11      -4.9219      2.00000
     12      -4.8555      2.00000
     13      -3.7604      2.00000
     14      -3.1176      2.00000
     15      -1.9410      2.00000
     16      -1.7165      2.00000
     17       1.0670      2.00000
     18       1.3770      2.00000
     19       2.0640      2.00000
     20       2.4210      2.00000
     21      10.3496      0.00000
     22      11.4276      0.00000
     23      12.1327      0.00000
     24      12.2700      0.00000
     25      12.7753      0.00000
     26      13.0946      0.00000
     27      14.3357      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.9471      2.00000
      2     -18.8919      2.00000
      3     -15.7041      2.00000
      4     -15.6673      2.00000
      5     -10.6577      2.00000
      6     -10.4684      2.00000
      7      -7.3882      2.00000
      8      -7.2669      2.00000
      9      -6.6870      2.00000
     10      -6.5985      2.00000
     11      -4.5657      2.00000
     12      -4.3389      2.00000
     13      -3.5486      2.00000
     14      -2.9733      2.00000
     15      -2.0211      2.00000
     16      -1.9667      2.00000
     17       0.8125      2.00000
     18       1.0395      2.00000
     19       1.4410      2.00000
     20       2.1016      2.00000
     21      10.6925      0.00000
     22      11.2396      0.00000
     23      11.6894      0.00000
     24      12.5476      0.00000
     25      13.1145      0.00000
     26      13.5515      0.00000
     27      14.1304      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -17.6614      2.00000
      2     -17.6606      2.00000
      3     -17.6059      2.00000
      4     -17.6058      2.00000
      5      -9.2417      2.00000
      6      -9.2347      2.00000
      7      -8.9524      2.00000
      8      -8.9463      2.00000
      9      -4.3138      2.00000
     10      -4.3088      2.00000
     11      -4.1614      2.00000
     12      -4.1583      2.00000
     13      -3.1998      2.00000
     14      -3.1873      2.00000
     15      -3.1342      2.00000
     16      -3.1216      2.00000
     17       0.4942      2.00000
     18       0.5011      2.00000
     19       1.3212      2.00000
     20       1.3264      2.00000
     21      11.6920      0.00000
     22      11.7018      0.00000
     23      12.1677      0.00000
     24      12.1714      0.00000
     25      13.2054      0.00000
     26      13.2293      0.00000
     27      13.6712      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.602  12.755  -0.003   0.006  -0.002   0.008  -0.017   0.006
 12.755  16.943  -0.003   0.007  -0.003   0.010  -0.022   0.008
 -0.003  -0.003  -3.947  -0.001   0.001   7.750   0.003  -0.002
  0.006   0.007  -0.001  -3.944  -0.000   0.003   7.743   0.001
 -0.002  -0.003   0.001  -0.000  -3.948  -0.002   0.001   7.751
  0.008   0.010   7.750   0.003  -0.002 -17.319  -0.007   0.003
 -0.017  -0.022   0.003   7.743   0.001  -0.007 -17.305  -0.004
  0.006   0.008  -0.002   0.001   7.751   0.003  -0.004 -17.323
 total augmentation occupancy for first ion, spin component:           1
  7.309  -3.230  -0.094   0.083  -0.007  -0.025   0.032  -0.007
 -3.230   1.523   0.097  -0.135   0.036   0.017  -0.024   0.006
 -0.094   0.097   1.526  -0.077   0.011   0.139   0.004  -0.003
  0.083  -0.135  -0.077   1.626  -0.056   0.004   0.130   0.002
 -0.007   0.036   0.011  -0.056   1.492  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.032  -0.024   0.004   0.130   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0034: real time    0.0034
    FORHF :  cpu time  150.6249: real time  151.2387
    FORNL :  cpu time    0.0432: real time    0.0438
    STRESS:  cpu time    0.1161: real time    0.1164
    FORCOR:  cpu time    0.0982: real time    0.0984
    OFIELD:  cpu time    0.0002: real time    0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -1.96837

 E6    (eV) :    -1.0408
 E8    (eV) :    -0.9276
 % E8        : 47.13
    FORVDW:  cpu time    0.1446: real time    0.1451

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    91.21378    91.21378    91.21378
  Ewald     172.52499    -3.47428 -1264.10578    -0.00698     0.04277    -1.29109
  Hartree   581.25227   480.69500  -345.81750    -0.00086     0.02365    -0.80923
  E(xc)    -131.26911  -131.47178  -132.23705    -0.00007     0.00009    -0.00025
  Local   -1278.63769 -1011.59646  1034.86328     0.00614    -0.06398     2.04456
  n-local   -71.42857   -74.54587   -82.99558    -0.00026     0.00021    -0.01103
  augment     2.50172     2.90545     4.27985     0.00006    -0.00011     0.00149
  Kinetic   672.87511   685.48149   734.15509     0.00309    -0.00250     0.05931
  Fock      -37.05319   -37.22529   -37.46458     0.00001    -0.00001     0.00015
  vdW        -1.97684    -2.00886    -1.89459     0.00000    -0.00001    -0.00029
  -------------------------------------------------------------------------------------
  Total       0.00248    -0.02684    -0.00309     0.00113     0.00010    -0.00637
  in kB       0.05096    -0.55056    -0.06343     0.02316     0.00198    -0.13064
  external pressure =       -0.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.10
      direct lattice vectors                 reciprocal lattice vectors
     3.985064344  0.000043684 -0.003411566     0.251029214  0.000005795  0.107742600
    -0.000128427  4.288381093  0.000068570     0.000091093  0.233186484  0.109392119
    -1.962069945 -2.143826690  4.571537173     0.000187332 -0.000003493  0.218823567

  length of vectors
     3.985065804  4.288381096  5.417071485     0.273174183  0.257570535  0.218823647


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.656E+01 -.350E+02 0.115E+03   0.835E+01 0.375E+02 -.120E+03   -.172E+01 -.243E+01 0.490E+01
   -.682E+01 0.350E+02 -.115E+03   0.862E+01 -.375E+02 0.120E+03   -.172E+01 0.243E+01 -.489E+01
   -.680E+01 -.350E+02 -.115E+03   0.860E+01 0.375E+02 0.120E+03   -.172E+01 -.243E+01 -.489E+01
   -.658E+01 0.350E+02 0.115E+03   0.837E+01 -.375E+02 -.120E+03   -.172E+01 0.243E+01 0.490E+01
   -.974E+01 -.238E+02 0.605E+02   0.113E+02 0.262E+02 -.661E+02   -.155E+01 -.229E+01 0.540E+01
   -.991E+01 0.238E+02 -.605E+02   0.115E+02 -.262E+02 0.661E+02   -.156E+01 0.229E+01 -.540E+01
   -.992E+01 -.238E+02 -.605E+02   0.115E+02 0.262E+02 0.661E+02   -.156E+01 -.229E+01 -.540E+01
   -.974E+01 0.238E+02 0.605E+02   0.114E+02 -.262E+02 -.661E+02   -.155E+01 0.229E+01 0.540E+01
   0.124E+02 -.395E+02 0.126E+03   -.200E+02 0.505E+02 -.143E+03   0.710E+01 -.102E+02 0.162E+02
   0.122E+02 0.395E+02 -.126E+03   -.198E+02 -.504E+02 0.143E+03   0.707E+01 0.102E+02 -.162E+02
   0.122E+02 -.395E+02 -.126E+03   -.198E+02 0.504E+02 0.143E+03   0.708E+01 -.102E+02 -.162E+02
   0.124E+02 0.395E+02 0.126E+03   -.200E+02 -.504E+02 -.143E+03   0.710E+01 0.102E+02 0.162E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 0.361E-02 0.165E-02   0.000E+00 -.142E-13 0.000E+00   0.153E+02 -.873E-03 -.437E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.33936      1.71486      4.09349         0.000372     -0.001108      0.002619
      0.30997      0.32744      0.72109         0.002093      0.000254     -0.000690
      2.30250      1.71444      0.71944         0.001850     -0.000949     -0.000828
     -1.65313      0.32779      4.09533         0.000749      0.001025      0.002636
      0.62428      2.12528      3.12583        -0.001822      0.002333     -0.001316
      0.59703     -0.08306      1.68828         0.000671     -0.001894      0.000060
      2.58984      2.12467      1.68667        -0.000318      0.002048     -0.000051
      2.61698     -0.08281      3.12439        -0.002082     -0.002363     -0.001816
     -1.12282      1.66931      4.18309        -0.000044     -0.003015      0.000663
      2.83276      0.37302      0.63050        -0.000382      0.003043     -0.001841
      0.84020      1.66895      0.63254        -0.000837     -0.002435     -0.000750
      0.86975      0.37339      4.18144        -0.000250      0.003061      0.001315
 -----------------------------------------------------------------------------------
    total drift:                                0.008084      0.002626      0.000532


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -97.09367109 eV

  energy  without entropy=      -97.09367109  energy(sigma->0) =      -97.09367109
  enthalpy is  TOTEN    =       -97.09362235 eV   P V=        0.00004874

 d Force = 0.2928440E-06[-0.187E-05, 0.246E-05]  d Energy =-0.2763811E-05 0.306E-05
 d Force =-0.5482676E-01[-0.548E-01,-0.548E-01]  d Ewald  =-0.1352901E+00 0.805E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1028


--------------------------------------------------------------------------------------------------------


