 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  20:28:58
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.03
   PREC = Accurate
   ISMEAR = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 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 <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (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=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.618-  18 1.09  33 1.16
   2  0.000  0.000  0.550-  23 1.09  38 1.16
   3  0.500  0.250  0.601-  31 1.09  34 1.16
   4  0.500  0.250  0.533-  19 1.09  37 1.16
   5  0.000  0.000  0.483-  20 1.09  42 1.16
   6  0.500  0.750  0.500-  24 1.09  36 1.16
   7  0.000  0.500  0.449-  25 1.09  44 1.16
   8  0.000  0.500  0.517-  28 1.09  40 1.16
   9  0.500  0.250  0.466-  32 1.09  41 1.16
  10  0.000  0.000  0.415-  29 1.09  46 1.16
  11  0.000  0.500  0.584-  26 1.09  47 1.16
  12  0.500  0.750  0.567-  27 1.09  35 1.16
  13  0.500  0.250  0.399-  21 1.09  45 1.16
  14  0.500  0.750  0.432-  17 1.09  43 1.16
  15  0.000  0.500  0.652-  30 1.09  39 1.16
  16  0.500  0.750  0.635-  22 1.09  48 1.16
  17  0.500  0.750  0.450-  14 1.09
  18  0.000  0.000  0.635-   1 1.09
  19  0.500  0.250  0.551-   4 1.09
  20  0.000  0.000  0.500-   5 1.09
  21  0.500  0.250  0.416-  13 1.09
  22  0.500  0.750  0.652-  16 1.09
  23  0.000  0.000  0.568-   2 1.09
  24  0.500  0.750  0.517-   6 1.09
  25  0.000  0.500  0.467-   7 1.09
  26  0.000  0.500  0.601-  11 1.09
  27  0.500  0.750  0.585-  12 1.09
  28  0.000  0.500  0.534-   8 1.09
  29  0.000  0.000  0.433-  10 1.09
  30  0.000  0.500  0.669-  15 1.09
  31  0.500  0.250  0.618-   3 1.09
  32  0.500  0.250  0.483-   9 1.09
  33  0.000  0.000  0.599-   1 1.16
  34  0.500  0.250  0.583-   3 1.16
  35  0.500  0.750  0.549-  12 1.16
  36  0.500  0.750  0.481-   6 1.16
  37  0.500  0.250  0.515-   4 1.16
  38  0.000  0.000  0.532-   2 1.16
  39  0.000  0.500  0.633-  15 1.16
  40  0.000  0.500  0.498-   8 1.16
  41  0.500  0.250  0.448-   9 1.16
  42  0.000  0.000  0.464-   5 1.16
  43  0.500  0.750  0.414-  14 1.16
  44  0.000  0.500  0.431-   7 1.16
  45  0.500  0.250  0.380-  13 1.16
  46  0.000  0.000  0.397-  10 1.16
  47  0.000  0.500  0.566-  11 1.16
  48  0.500  0.750  0.616-  16 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    10.4178479810
 B/A-ratio  =     0.3857447401
 C/A-ratio  =     5.5365189113
 COS(beta)  =    -0.0835517224
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  10.4178479810,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -4.8191474103,  57.4769357419)


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 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1h.


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 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2406.2993

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-25.654843372 57.476935742     0.000000000  0.000000000  0.017398283

  length of vectors
     4.018630062 10.417847981 62.942585987     0.248841019  0.105117000  0.017398283

  position of ions in fractional coordinates (direct lattice)
     0.000000000  1.000000000  0.617813045
     0.000000000  1.000000000  0.550351200
     0.500000000  0.250000000  0.600947584
     0.500000000  0.250000000  0.533485738
     0.000000000  1.000000000  0.482889354
     0.500000000  0.750000000  0.499754815
     0.000000000  0.500000000  0.449158431
     0.000000000  0.500000000  0.516620277
     0.500000000  0.250000000  0.466023892
     0.000000000  1.000000000  0.415427508
     0.000000000  0.500000000  0.584082122
     0.500000000  0.750000000  0.567216661
     0.500000000  0.250000000  0.398562046
     0.500000000  0.750000000  0.432292969
     0.000000000  0.500000000  0.651543968
     0.500000000  0.750000000  0.634678507
     0.500000000  0.750000000  0.449648800
     0.000000000  1.000000000  0.635168876
     0.500000000  0.250000000  0.550841569
     0.000000000  1.000000000  0.500245185
     0.500000000  0.250000000  0.415917878
     0.500000000  0.750000000  0.652034338
     0.000000000  1.000000000  0.567707031
     0.500000000  0.750000000  0.517110646
     0.000000000  0.500000000  0.466514262
     0.000000000  0.500000000  0.601437954
     0.500000000  0.750000000  0.584572492
     0.000000000  0.500000000  0.533976108
     0.000000000  1.000000000  0.432783339
     0.000000000  0.500000000  0.668899799
     0.500000000  0.250000000  0.618303415
     0.500000000  0.250000000  0.483379723
     0.000000000  1.000000000  0.599384779
     0.500000000  0.250000000  0.582519318
     0.500000000  0.750000000  0.548788395
     0.500000000  0.750000000  0.481326549
     0.500000000  0.250000000  0.515057472
     0.000000000  1.000000000  0.531922933
     0.000000000  0.500000000  0.633115702
     0.000000000  0.500000000  0.498192010
     0.500000000  0.250000000  0.447595626
     0.000000000  1.000000000  0.464461087
     0.500000000  0.750000000  0.413864703
     0.000000000  0.500000000  0.430730164
     0.500000000  0.250000000  0.380133780
     0.000000000  1.000000000  0.396999242
     0.000000000  0.500000000  0.565653856
     0.500000000  0.750000000  0.616250240

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    5    5    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.019197823  0.008568953     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.017398283     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.021023400  0.017398283

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000 -0.000000      2.000000
  0.200000  0.200000 -0.000000      4.000000
  0.400000  0.200000 -0.000000      4.000000
  0.000000  0.400000 -0.000000      2.000000
  0.200000  0.400000 -0.000000      4.000000
  0.400000  0.400000 -0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.019198  0.008569      2.000000
  0.049768  0.019198  0.008569      4.000000
  0.099536  0.019198  0.008569      4.000000
  0.000000  0.038396  0.017138      2.000000
  0.049768  0.038396  0.017138      4.000000
  0.099536  0.038396  0.017138      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    108
   number of dos      NEDOS =    301   number of ions     NIONS =     48
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  14116
   dimension x,y,z NGX =    40 NGY =  108 NGZ =  630
   dimension x,y,z NGXF=    80 NGYF=  216 NGZF= 1260
   support grid    NGXF=    80 NGYF=  216 NGZF= 1260
   ions per type =              16  16  16
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 17.23, 16.64 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 34.47, 33.28 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 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
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 25.48153.97*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   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 = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    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 = 0.13E+47 mass=  -0.369E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  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 =     160.0000    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;   METHOD = LEGACY      
   ISMEAR =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    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     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.23E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      50.13       338.30
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.663231  1.253325  5.984871  0.439876
  Thomas-Fermi vector in A             =   1.736546
 
 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 =      T    correct potential (dipole corrections)
   IDIPOL =      3    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 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
   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
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 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
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after 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           28
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      900.00
  volume of cell :     2406.30
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-25.654843372 57.476935742     0.000000000  0.000000000  0.017398283

  length of vectors
     4.018630062 10.417847981 62.942585987     0.248841019  0.105117000  0.017398283


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2406.30
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-25.654843372 57.476935742     0.000000000  0.000000000  0.017398283

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.01919782  0.00856895       0.080
   0.04976820  0.01919782  0.00856895       0.160
   0.09953641  0.01919782  0.00856895       0.160
   0.00000000  0.03839565  0.01713791       0.080
   0.04976820  0.03839565  0.01713791       0.160
   0.09953641  0.03839565  0.01713791       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000 -0.00000000       0.080
   0.20000000  0.20000000 -0.00000000       0.160
   0.40000000  0.20000000 -0.00000000       0.160
   0.00000000  0.40000000 -0.00000000       0.080
   0.20000000  0.40000000 -0.00000000       0.160
   0.40000000  0.40000000 -0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.61781305
   0.00000000  0.00000000  0.55035120
   0.50000000  0.25000000  0.60094758
   0.50000000  0.25000000  0.53348574
   0.00000000  0.00000000  0.48288935
   0.50000000  0.75000000  0.49975482
   0.00000000  0.50000000  0.44915843
   0.00000000  0.50000000  0.51662028
   0.50000000  0.25000000  0.46602389
   0.00000000  0.00000000  0.41542751
   0.00000000  0.50000000  0.58408212
   0.50000000  0.75000000  0.56721666
   0.50000000  0.25000000  0.39856205
   0.50000000  0.75000000  0.43229297
   0.00000000  0.50000000  0.65154397
   0.50000000  0.75000000  0.63467851
   0.50000000  0.75000000  0.44964880
   0.00000000  0.00000000  0.63516888
   0.50000000  0.25000000  0.55084157
   0.00000000  0.00000000  0.50024518
   0.50000000  0.25000000  0.41591788
   0.50000000  0.75000000  0.65203434
   0.00000000  0.00000000  0.56770703
   0.50000000  0.75000000  0.51711065
   0.00000000  0.50000000  0.46651426
   0.00000000  0.50000000  0.60143795
   0.50000000  0.75000000  0.58457249
   0.00000000  0.50000000  0.53397611
   0.00000000  0.00000000  0.43278334
   0.00000000  0.50000000  0.66889980
   0.50000000  0.25000000  0.61830342
   0.50000000  0.25000000  0.48337972
   0.00000000  0.00000000  0.59938478
   0.50000000  0.25000000  0.58251932
   0.50000000  0.75000000  0.54878839
   0.50000000  0.75000000  0.48132655
   0.50000000  0.25000000  0.51505747
   0.00000000  0.00000000  0.53192293
   0.00000000  0.50000000  0.63311570
   0.00000000  0.50000000  0.49819201
   0.50000000  0.25000000  0.44759563
   0.00000000  0.00000000  0.46446109
   0.50000000  0.75000000  0.41386470
   0.00000000  0.50000000  0.43073016
   0.50000000  0.25000000  0.38013378
   0.00000000  0.00000000  0.39699924
   0.00000000  0.50000000  0.56565386
   0.50000000  0.75000000  0.61625024
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-15.84989691 35.51000071
   0.00000000-14.11917382 31.63250053
   2.00931503-12.81275414 34.54062566
   2.00931503-11.08203106 30.66312549
   0.00000000-12.38845074 27.75500035
   2.00931503 -5.00774552 28.72437540
   0.00000000 -6.31416520 25.81625026
   0.00000000 -8.04488829 29.69375044
   2.00931503 -9.35130797 26.78562531
   0.00000000-10.65772765 23.87750018
   0.00000000 -9.77561138 33.57125062
   2.00931503 -6.73846861 32.60187557
   2.00931503 -7.62058488 22.90812513
   2.00931503 -3.27702243 24.84687522
   0.00000000-11.50633446 37.44875079
   2.00931503 -8.46919170 36.47937575
   2.00931503 -3.72228356 25.84443521
   0.00000000-16.29515804 36.50756070
   2.00931503-11.52729219 31.66068548
   0.00000000-12.83371186 28.75256034
   2.00931503 -8.06584601 23.90568512
   2.00931503 -8.91445283 37.47693574
   0.00000000-14.56443495 32.63006052
   2.00931503 -5.45300665 29.72193539
   0.00000000 -6.75942633 26.81381026
   0.00000000-10.22087251 34.56881061
   2.00931503 -7.18372974 33.59943557
   0.00000000 -8.49014942 30.69131043
   0.00000000-11.10298878 24.87506017
   0.00000000-11.95159559 38.44631079
   2.00931503-13.25801527 35.53818565
   2.00931503 -9.79656910 27.78318530
   0.00000000-15.37712262 34.45080043
   2.00931503-12.33997986 33.48142538
   2.00931503 -6.26569432 31.54267529
   2.00931503 -4.53497123 27.66517512
   2.00931503-10.60925677 29.60392520
   0.00000000-13.64639954 30.57330025
   0.00000000-11.03356018 36.38955051
   0.00000000 -7.57211400 28.63455016
   2.00931503 -8.87853368 25.72642503
   0.00000000-11.91567645 26.69580007
   2.00931503 -2.80424815 23.78767494
   0.00000000 -5.84139091 24.75704998
   2.00931503 -7.14781059 21.84892485
   0.00000000-10.18495336 22.81829990
   0.00000000 -9.30283709 32.51205034
   2.00931503 -7.99641741 35.42017547
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  147463
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  147472
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  147676
 k-point   4 :   0.0000 0.2000-0.0000  plane waves:  147504
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  147507
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  147637
 k-point   7 :   0.0000 0.4000-0.0000  plane waves:  147442
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:  147374
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  147616

 maximum and minimum number of plane-waves per node :     36953    36795

 maximum number of plane-waves:    147676
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   25   IZMAX=  153
   IXMIN=  -10   IYMIN=  -25   IZMIN= -153


 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)


 total amount of memory used by VASP MPI-rank0   446268. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      92112. kBytes
   fftplans  :      65879. kBytes
   grid      :     114432. kBytes
   one-center:         36. kBytes
   wavefun   :     143809. kBytes
 
     INWAV:  cpu time      6.9301: real time      6.9653
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 51   NGZ =307
  (NGX  = 80   NGY  =216   NGZ  =***)
  gives a total of 297483 points

 initial charge density was supplied:
 number of electron     160.0000002 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          982 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.132
 Maximum number of real-space cells 8x 4x 1
 Maximum number of reciprocal cells 1x 2x11

    FEWALD:  cpu time      0.0030: real time      0.0030


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      1.0327: real time      1.0386
    SETDIJ:  cpu time      0.0094: real time      0.0095
     EDDAV:  cpu time     51.2786: real time     51.6993
 BZINTS: Fermi energy:   -5.124174;  160.000000 electrons
         Band energy:-0.204440E+04;  BLOECHL correction:   -0.000676
       DOS:  cpu time      0.0115: real time      0.0117
    CHARGE:  cpu time      2.5760: real time      2.5921
    MIXING:  cpu time      0.0364: real time      0.0367
    --------------------------------------------
      LOOP:  cpu time     54.9446: real time     55.3880

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.3135391E+03  (-0.1287525E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6513696 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875984     -1.962549 electrons x Angstroem
 Tr[quadrupol]     -1925.676499

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202524 eV
 added-field ion interaction         28.604497 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52160E-01    rms(broyden)= 0.52159E-01
  rms(prec ) = 0.59908E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.76782963
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.63370670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97690673
  PAW double counting   =     14375.89109698   -14408.97064445
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.40106474
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53909349 eV

  energy without entropy =     -313.53909349  energy(sigma->0) =     -313.53909349


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




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


    POTLOK:  cpu time      1.0190: real time      1.0247
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     53.2666: real time     53.7173
 BZINTS: Fermi energy:   -5.046207;  160.000000 electrons
         Band energy:-0.204364E+04;  BLOECHL correction:   -0.010708
       DOS:  cpu time      0.0117: real time      0.0117
    CHARGE:  cpu time      2.5769: real time      2.5944
    MIXING:  cpu time      0.0319: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time     56.9103: real time     57.3844

 eigenvalue-minimisations  :  2380
 total energy-change (2. order) :-0.2735230E+00  (-0.2102838E-02)
 number of electron     160.0000002 magnetization 
 augmentation part        4.5695848 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883282     -1.978898 electrons x Angstroem
 Tr[quadrupol]     -1925.734228

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205912 eV
 added-field ion interaction         28.842782 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55963E+00    rms(broyden)= 0.55963E+00
  rms(prec ) = 0.69755E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0642
  0.0642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        76.00272653
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142547.96073556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.03817367
  PAW double counting   =     14380.05070425   -14413.13502900
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2043.63894547
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.81261652 eV

  energy without entropy =     -313.81261652  energy(sigma->0) =     -313.81261652


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




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


    POTLOK:  cpu time      1.0124: real time      1.0180
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     53.3740: real time     53.8298
 BZINTS: Fermi energy:   -5.126705;  160.000000 electrons
         Band energy:-0.204450E+04;  BLOECHL correction:   -0.002907
       DOS:  cpu time      0.0126: real time      0.0127
    CHARGE:  cpu time      2.5982: real time      2.6179
    MIXING:  cpu time      0.0323: real time      0.0324
    --------------------------------------------
      LOOP:  cpu time     57.0357: real time     57.5171

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) : 0.2621698E+00  (-0.3147255E-01)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6357539 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.876540     -1.963795 electrons x Angstroem
 Tr[quadrupol]     -1925.683106

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202781 eV
 added-field ion interaction         28.622655 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17556E+00    rms(broyden)= 0.17555E+00
  rms(prec ) = 0.19825E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0943
  0.1007  0.0878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.78573038
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.55373685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96986681
  PAW double counting   =     14375.91808165   -14408.99732618
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.50355158
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.55044671 eV

  energy without entropy =     -313.55044671  energy(sigma->0) =     -313.55044671


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




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


    POTLOK:  cpu time      1.0086: real time      1.0150
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     55.1550: real time     55.6124
 BZINTS: Fermi energy:   -5.117698;  160.000000 electrons
         Band energy:-0.204460E+04;  BLOECHL correction:   -0.000689
       DOS:  cpu time      0.0104: real time      0.0105
    CHARGE:  cpu time      2.5564: real time      2.5752
    MIXING:  cpu time      0.0329: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     58.7701: real time     59.2529

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.8996096E-02  (-0.1137387E-01)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6534631 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875720     -1.961956 electrons x Angstroem
 Tr[quadrupol]     -1925.668992

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202402 eV
 added-field ion interaction         28.595855 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77589E-01    rms(broyden)= 0.77584E-01
  rms(prec ) = 0.89350E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1741
  0.3620  0.0802  0.0802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.75930987
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.41737163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96809351
  PAW double counting   =     14375.55901916   -14408.63825190
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.60273867
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54145061 eV

  energy without entropy =     -313.54145061  energy(sigma->0) =     -313.54145061


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




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


    POTLOK:  cpu time      1.0163: real time      1.0218
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     49.3475: real time     49.7599
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.118988;  160.070219 electrons
         Band energy:-0.204484E+04;  BLOECHL correction:   -0.000853
       DOS:  cpu time      0.0091: real time      0.0092
    CHARGE:  cpu time      2.5744: real time      2.5966
    MIXING:  cpu time      0.0329: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     52.9868: real time     53.4272

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.3477498E-02  (-0.2109182E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6503608 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.876302     -1.963260 electrons x Angstroem
 Tr[quadrupol]     -1925.675008

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202671 eV
 added-field ion interaction         28.614863 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39423E-01    rms(broyden)= 0.39422E-01
  rms(prec ) = 0.47335E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1490
  0.3423  0.0857  0.0841  0.0841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.77804888
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.56302551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97576952
  PAW double counting   =     14375.94684615   -14409.02635251
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.47974869
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53797311 eV

  energy without entropy =     -313.53797311  energy(sigma->0) =     -313.53797311


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




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


    POTLOK:  cpu time      1.0150: real time      1.0206
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     53.3916: real time     53.8305
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.119853;  160.031375 electrons
         Band energy:-0.204464E+04;  BLOECHL correction:   -0.000760
       DOS:  cpu time      0.0094: real time      0.0094
    CHARGE:  cpu time      2.5615: real time      2.5821
    MIXING:  cpu time      0.0338: real time      0.0340
    --------------------------------------------
      LOOP:  cpu time     57.0180: real time     57.4834

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) : 0.2982533E-03  (-0.3269670E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6485299 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.876386     -1.963450 electrons x Angstroem
 Tr[quadrupol]     -1925.675250

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202710 eV
 added-field ion interaction         28.617624 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22744E-01    rms(broyden)= 0.22744E-01
  rms(prec ) = 0.27371E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3001
  0.4555  0.4555  0.4251  0.0822  0.0822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.78077000
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.56282412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97629968
  PAW double counting   =     14375.94853756   -14409.02793638
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.48301065
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53767486 eV

  energy without entropy =     -313.53767486  energy(sigma->0) =     -313.53767486


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




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


    POTLOK:  cpu time      1.0137: real time      1.0195
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     54.4111: real time     54.8381
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.116731;  159.990777 electrons
         Band energy:-0.204434E+04;  BLOECHL correction:   -0.000680
       DOS:  cpu time      0.0093: real time      0.0094
    CHARGE:  cpu time      2.5825: real time      2.6016
    MIXING:  cpu time      0.0342: real time      0.0344
    --------------------------------------------
      LOOP:  cpu time     58.0564: real time     58.5085

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.6087403E-04  (-0.1339152E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6497716 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.876608     -1.963946 electrons x Angstroem
 Tr[quadrupol]     -1925.678556

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202812 eV
 added-field ion interaction         28.624853 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40253E-01    rms(broyden)= 0.40253E-01
  rms(prec ) = 0.48323E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3963
  0.7815  0.7815  0.4051  0.0823  0.0823  0.2450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.78789718
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.66672832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97974290
  PAW double counting   =     14376.14728750   -14409.22680965
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.38949265
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53761399 eV

  energy without entropy =     -313.53761399  energy(sigma->0) =     -313.53761399


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




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


    POTLOK:  cpu time      1.0089: real time      1.0142
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     52.1433: real time     52.5593
 BZINTS: Fermi energy:   -5.119290;  160.000000 electrons
         Band energy:-0.204442E+04;  BLOECHL correction:   -0.000759
       DOS:  cpu time      0.0109: real time      0.0110
    CHARGE:  cpu time      2.5364: real time      2.5531
    MIXING:  cpu time      0.0346: real time      0.0348
    --------------------------------------------
      LOOP:  cpu time     55.7396: real time     56.1778

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) : 0.1619256E-03  (-0.8553895E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6466997 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.876854     -1.964499 electrons x Angstroem
 Tr[quadrupol]     -1925.680584

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202927 eV
 added-field ion interaction         28.632911 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62260E-02    rms(broyden)= 0.62238E-02
  rms(prec ) = 0.65986E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4890
  1.0905  1.0905  0.4215  0.4215  0.0822  0.0822  0.2343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.79584042
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.64787279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97835525
  PAW double counting   =     14376.15841061   -14409.23722922
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.41544539
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53745206 eV

  energy without entropy =     -313.53745206  energy(sigma->0) =     -313.53745206


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




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


    POTLOK:  cpu time      1.0045: real time      1.0099
    SETDIJ:  cpu time      0.0079: real time      0.0080
     EDDAV:  cpu time     51.3755: real time     51.7902
 BZINTS: Fermi energy:   -5.118493;  160.000000 electrons
         Band energy:-0.204437E+04;  BLOECHL correction:   -0.000880
       DOS:  cpu time      0.0117: real time      0.0118
    CHARGE:  cpu time      2.5663: real time      2.5830
    MIXING:  cpu time      0.0361: real time      0.0363
    --------------------------------------------
      LOOP:  cpu time     55.0022: real time     55.4391

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.9869563E-04  (-0.9225431E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6457977 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877112     -1.965075 electrons x Angstroem
 Tr[quadrupol]     -1925.683163

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203046 eV
 added-field ion interaction         28.641312 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16937E-01    rms(broyden)= 0.16937E-01
  rms(prec ) = 0.17960E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5151
  1.0583  0.9114  0.9114  0.4101  0.4101  0.0822  0.0822  0.2547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.80412227
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.70803423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.98061863
  PAW double counting   =     14376.23495322   -14409.31365676
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.36604293
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53755076 eV

  energy without entropy =     -313.53755076  energy(sigma->0) =     -313.53755076


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




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


    POTLOK:  cpu time      1.0049: real time      1.0102
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time     47.6421: real time     48.0416
 BZINTS: Fermi energy:   -5.117897;  160.000000 electrons
         Band energy:-0.204435E+04;  BLOECHL correction:   -0.000947
       DOS:  cpu time      0.0119: real time      0.0120
    CHARGE:  cpu time      2.5503: real time      2.5671
    MIXING:  cpu time      0.0365: real time      0.0367
    --------------------------------------------
      LOOP:  cpu time     51.2539: real time     51.6758

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.9242437E-04  (-0.3312956E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6448410 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877180     -1.965228 electrons x Angstroem
 Tr[quadrupol]     -1925.683637

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203077 eV
 added-field ion interaction         28.643536 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18034E-01    rms(broyden)= 0.18034E-01
  rms(prec ) = 0.21005E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4839
  0.9807  0.9807  0.9182  0.4298  0.4298  0.0822  0.0822  0.2798  0.1711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.80631488
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.73158404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.98128266
  PAW double counting   =     14376.22487995   -14409.30382289
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.34520280
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53764318 eV

  energy without entropy =     -313.53764318  energy(sigma->0) =     -313.53764318


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




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


    POTLOK:  cpu time      1.0037: real time      1.0093
    SETDIJ:  cpu time      0.0065: real time      0.0066
     EDDAV:  cpu time     43.8702: real time     44.2166
 BZINTS: Fermi energy:   -5.117554;  160.000000 electrons
         Band energy:-0.204433E+04;  BLOECHL correction:   -0.000932
       DOS:  cpu time      0.0120: real time      0.0120
    CHARGE:  cpu time      2.5644: real time      2.5847
    MIXING:  cpu time      0.0371: real time      0.0374
    --------------------------------------------
      LOOP:  cpu time     47.4939: real time     47.8665

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2154011E-04  (-0.4121442E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6448418 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877225     -1.965329 electrons x Angstroem
 Tr[quadrupol]     -1925.684285

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203098 eV
 added-field ion interaction         28.645011 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17054E-01    rms(broyden)= 0.17054E-01
  rms(prec ) = 0.19890E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5238
  1.1017  1.1017  0.8974  0.4659  0.4659  0.3980  0.3980  0.0822  0.0822  0.2445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.80776976
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.74822725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.98169226
  PAW double counting   =     14376.24111833   -14409.32007855
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.33038524
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53762164 eV

  energy without entropy =     -313.53762164  energy(sigma->0) =     -313.53762164


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




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


    POTLOK:  cpu time      1.0022: real time      1.0089
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     50.4271: real time     50.8201
 BZINTS: Fermi energy:   -5.116900;  160.000000 electrons
         Band energy:-0.204430E+04;  BLOECHL correction:   -0.000897
       DOS:  cpu time      0.0115: real time      0.0116
    CHARGE:  cpu time      2.5483: real time      2.5644
    MIXING:  cpu time      0.0371: real time      0.0373
    --------------------------------------------
      LOOP:  cpu time     54.0329: real time     54.4489

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) : 0.4818693E-04  (-0.5121099E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6449502 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877369     -1.965652 electrons x Angstroem
 Tr[quadrupol]     -1925.686415

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203165 eV
 added-field ion interaction         28.649729 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14727E-01    rms(broyden)= 0.14727E-01
  rms(prec ) = 0.17251E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6792
  1.7278  1.3134  1.3134  0.7394  0.7394  0.0822  0.0822  0.4821  0.3760  0.3760
  0.2398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.81242022
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.78308930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.98175223
  PAW double counting   =     14376.22744541   -14409.30626718
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.30032389
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53757345 eV

  energy without entropy =     -313.53757345  energy(sigma->0) =     -313.53757345


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




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


    POTLOK:  cpu time      1.0003: real time      1.0058
    SETDIJ:  cpu time      0.0078: real time      0.0079
     EDDAV:  cpu time     52.0977: real time     52.5287
 BZINTS: Fermi energy:   -5.115356;  160.000000 electrons
         Band energy:-0.204423E+04;  BLOECHL correction:   -0.001147
       DOS:  cpu time      0.0122: real time      0.0122
    CHARGE:  cpu time      2.5742: real time      2.5952
    MIXING:  cpu time      0.0382: real time      0.0384
    --------------------------------------------
      LOOP:  cpu time     55.7305: real time     56.1882

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) :-0.2735826E-03  (-0.2052370E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6424947 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877700     -1.966393 electrons x Angstroem
 Tr[quadrupol]     -1925.691285

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203318 eV
 added-field ion interaction         28.660521 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20897E-01    rms(broyden)= 0.20896E-01
  rms(prec ) = 0.23248E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6265
  1.7892  1.2964  1.2964  0.7423  0.7423  0.0822  0.0822  0.4857  0.3757  0.3757
  0.2397  0.0100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.82305957
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.86758326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.98222734
  PAW double counting   =     14376.16605293   -14409.24461690
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.22747576
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53784704 eV

  energy without entropy =     -313.53784704  energy(sigma->0) =     -313.53784704


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




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


    POTLOK:  cpu time      1.0008: real time      1.0078
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     44.7054: real time     45.0649
 BZINTS: Fermi energy:   -5.115502;  160.000000 electrons
         Band energy:-0.204425E+04;  BLOECHL correction:   -0.000734
       DOS:  cpu time      0.0126: real time      0.0126
    CHARGE:  cpu time      2.5418: real time      2.5585
    MIXING:  cpu time      0.0386: real time      0.0389
    --------------------------------------------
      LOOP:  cpu time     48.3050: real time     48.6884

 eigenvalue-minimisations  :  1844
 total energy-change (2. order) : 0.4572096E-03  (-0.8817582E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6459092 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877586     -1.966137 electrons x Angstroem
 Tr[quadrupol]     -1925.689908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203265 eV
 added-field ion interaction         28.656791 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42208E-02    rms(broyden)= 0.42193E-02
  rms(prec ) = 0.43707E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6505
  1.8584  1.3971  1.3971  0.7853  0.7853  0.5169  0.5169  0.0822  0.0822  0.3727
  0.3727  0.2407  0.0488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.81938265
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.83875755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.98161358
  PAW double counting   =     14376.12508399   -14409.20368239
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.25151917
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53738983 eV

  energy without entropy =     -313.53738983  energy(sigma->0) =     -313.53738983


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




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


    POTLOK:  cpu time      1.0001: real time      1.0055
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time     46.1090: real time     46.4923
 BZINTS: Fermi energy:   -5.115705;  160.000000 electrons
         Band energy:-0.204426E+04;  BLOECHL correction:   -0.000676
       DOS:  cpu time      0.0124: real time      0.0125
    CHARGE:  cpu time      2.5616: real time      2.5819
    MIXING:  cpu time      0.0397: real time      0.0400
    --------------------------------------------
      LOOP:  cpu time     49.7308: real time     50.1401

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.4902252E-04  (-0.3545933E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6463345 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877598     -1.966165 electrons x Angstroem
 Tr[quadrupol]     -1925.690160

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203271 eV
 added-field ion interaction         28.657192 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47260E-02    rms(broyden)= 0.47259E-02
  rms(prec ) = 0.52703E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7560
  2.6313  1.4719  1.4719  0.7640  0.7640  0.8458  0.8458  0.5878  0.0822  0.0822
  0.3750  0.3750  0.2404  0.0463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.81977799
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.82464789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.98048382
  PAW double counting   =     14376.02840631   -14409.10687051
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.26497957
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53734080 eV

  energy without entropy =     -313.53734080  energy(sigma->0) =     -313.53734080


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




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


    POTLOK:  cpu time      1.0009: real time      1.0077
    SETDIJ:  cpu time      0.0065: real time      0.0066
     EDDAV:  cpu time     48.0715: real time     48.5009
 BZINTS: Fermi energy:   -5.116368;  160.000000 electrons
         Band energy:-0.204428E+04;  BLOECHL correction:   -0.000709
       DOS:  cpu time      0.0120: real time      0.0120
    CHARGE:  cpu time      2.5485: real time      2.5640
    MIXING:  cpu time      0.0445: real time      0.0447
    --------------------------------------------
      LOOP:  cpu time     51.6839: real time     52.1360

 eigenvalue-minimisations  :  2068
 total energy-change (2. order) :-0.3176530E-04  (-0.8447842E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6461874 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877679     -1.966346 electrons x Angstroem
 Tr[quadrupol]     -1925.691059

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203308 eV
 added-field ion interaction         28.659836 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37500E-02    rms(broyden)= 0.37500E-02
  rms(prec ) = 0.39286E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  2.5236  1.5317  1.3616  1.3616  0.7692  0.7692  0.7062  0.7062  0.6032  0.0822
  0.0822  0.3748  0.3748  0.2404  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.82238447
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.80897417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97908543
  PAW double counting   =     14375.91913138   -14408.99731958
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.28216915
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53737257 eV

  energy without entropy =     -313.53737257  energy(sigma->0) =     -313.53737257


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




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


    POTLOK:  cpu time      1.0010: real time      1.0063
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     45.1531: real time     45.5032
 BZINTS: Fermi energy:   -5.116049;  160.000000 electrons
         Band energy:-0.204427E+04;  BLOECHL correction:   -0.000680
       DOS:  cpu time      0.0127: real time      0.0127
    CHARGE:  cpu time      2.5716: real time      2.5878
    MIXING:  cpu time      0.0443: real time      0.0445
    --------------------------------------------
      LOOP:  cpu time     48.7862: real time     49.1582

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2337389E-04  (-0.2260857E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6468132 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877746     -1.966496 electrons x Angstroem
 Tr[quadrupol]     -1925.692081

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203339 eV
 added-field ion interaction         28.662017 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16168E-01    rms(broyden)= 0.16167E-01
  rms(prec ) = 0.16427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7126
  1.9102  1.9102  1.2896  1.2896  0.7804  0.7804  0.7499  0.7499  0.5769  0.3753
  0.3753  0.0822  0.0822  0.2404  0.1626  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.82453448
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.82512364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97914795
  PAW double counting   =     14375.90557452   -14408.98371558
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.26825598
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53734920 eV

  energy without entropy =     -313.53734920  energy(sigma->0) =     -313.53734920


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




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


    POTLOK:  cpu time      0.9977: real time      1.0031
    SETDIJ:  cpu time      0.0082: real time      0.0082
     EDDAV:  cpu time     38.8835: real time     39.1867
 BZINTS: Fermi energy:   -5.115846;  160.000000 electrons
         Band energy:-0.204426E+04;  BLOECHL correction:   -0.000651
       DOS:  cpu time      0.0125: real time      0.0127
    CHARGE:  cpu time      2.5521: real time      2.5683
    MIXING:  cpu time      0.0480: real time      0.0483
    --------------------------------------------
      LOOP:  cpu time     42.5020: real time     42.8274

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2460523E-04  (-0.2629781E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6465177 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877740     -1.966483 electrons x Angstroem
 Tr[quadrupol]     -1925.692033

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203337 eV
 added-field ion interaction         28.661829 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57424E-02    rms(broyden)= 0.57414E-02
  rms(prec ) = 0.67379E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7493
  2.3696  1.5613  1.5613  1.2005  1.2005  0.7678  0.7678  0.6850  0.6850  0.5245
  0.3755  0.3755  0.0822  0.0822  0.2404  0.2131  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.82434840
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.82887980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97921025
  PAW double counting   =     14375.91666529   -14408.99492918
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.26422861
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53732459 eV

  energy without entropy =     -313.53732459  energy(sigma->0) =     -313.53732459


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




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


    POTLOK:  cpu time      0.9911: real time      1.0052
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time     38.3297: real time     38.6450
 BZINTS: Fermi energy:   -5.116323;  160.000000 electrons
         Band energy:-0.204427E+04;  BLOECHL correction:   -0.000731
       DOS:  cpu time      0.0118: real time      0.0119
    CHARGE:  cpu time      2.5663: real time      2.5828
    MIXING:  cpu time      0.0474: real time      0.0477
    --------------------------------------------
      LOOP:  cpu time     41.9554: real time     42.3017

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7421698E-04  (-0.1325749E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6460287 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877781     -1.966574 electrons x Angstroem
 Tr[quadrupol]     -1925.692326

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203356 eV
 added-field ion interaction         28.663161 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37698E-02    rms(broyden)= 0.37697E-02
  rms(prec ) = 0.38607E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8343
  2.8723  2.8723  1.3258  1.3258  0.9284  0.9284  0.7794  0.7794  0.7829  0.6342
  0.0822  0.0822  0.3765  0.3765  0.2405  0.2921  0.2921  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.82566163
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.82271709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97883668
  PAW double counting   =     14375.89394501   -14408.97218140
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.27143269
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53739881 eV

  energy without entropy =     -313.53739881  energy(sigma->0) =     -313.53739881


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




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


    POTLOK:  cpu time      0.9967: real time      1.0025
    SETDIJ:  cpu time      0.0068: real time      0.0069
     EDDAV:  cpu time     39.5801: real time     39.8954
 BZINTS: Fermi energy:   -5.116061;  160.000000 electrons
         Band energy:-0.204426E+04;  BLOECHL correction:   -0.000695
       DOS:  cpu time      0.0133: real time      0.0133
    CHARGE:  cpu time      2.5508: real time      2.5676
    MIXING:  cpu time      0.0495: real time      0.0498
    --------------------------------------------
      LOOP:  cpu time     43.1973: real time     43.5357

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.3346201E-04  (-0.4585105E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6462542 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877812     -1.966645 electrons x Angstroem
 Tr[quadrupol]     -1925.692872

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203370 eV
 added-field ion interaction         28.664191 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37950E-02    rms(broyden)= 0.37950E-02
  rms(prec ) = 0.41583E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8568
  3.0656  3.0656  1.3577  1.3577  0.9798  0.9798  0.7902  0.7902  0.7297  0.7297
  0.6006  0.0822  0.0822  0.3772  0.3772  0.2405  0.3329  0.2947  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.82667757
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.83210613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97885188
  PAW double counting   =     14375.89079773   -14408.96905444
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.26302101
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53736535 eV

  energy without entropy =     -313.53736535  energy(sigma->0) =     -313.53736535


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




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


    POTLOK:  cpu time      0.9972: real time      1.0030
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     37.6154: real time     37.9095
 BZINTS: Fermi energy:   -5.116207;  160.000000 electrons
         Band energy:-0.204426E+04;  BLOECHL correction:   -0.000998
       DOS:  cpu time      0.0115: real time      0.0116
    CHARGE:  cpu time      2.5827: real time      2.5991
    MIXING:  cpu time      0.0525: real time      0.0530
    --------------------------------------------
      LOOP:  cpu time     41.2656: real time     41.5824

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.3145061E-03  (-0.7077528E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6440776 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877876     -1.966788 electrons x Angstroem
 Tr[quadrupol]     -1925.693649

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203400 eV
 added-field ion interaction         28.666286 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26175E-01    rms(broyden)= 0.26174E-01
  rms(prec ) = 0.26802E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8170
  3.4000  2.3987  1.3147  1.3147  1.2605  0.7858  0.7858  0.8744  0.8744  0.6963
  0.6440  0.0822  0.0822  0.3769  0.3769  0.2405  0.3022  0.3022  0.1809  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.82874202
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.83830802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97868821
  PAW double counting   =     14375.87976974   -14408.95801754
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.25904331
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53767985 eV

  energy without entropy =     -313.53767985  energy(sigma->0) =     -313.53767985


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




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


    POTLOK:  cpu time      0.9947: real time      1.0045
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     40.2120: real time     40.5411
 BZINTS: Fermi energy:   -5.116602;  160.000000 electrons
         Band energy:-0.204428E+04;  BLOECHL correction:   -0.000733
       DOS:  cpu time      0.0121: real time      0.0122
    CHARGE:  cpu time      2.5493: real time      2.5654
    MIXING:  cpu time      0.0545: real time      0.0548
    --------------------------------------------
      LOOP:  cpu time     43.8279: real time     44.1831

 eigenvalue-minimisations  :  1628
 total energy-change (2. order) : 0.2745830E-03  (-0.2705996E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6460382 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877847     -1.966722 electrons x Angstroem
 Tr[quadrupol]     -1925.693085

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203386 eV
 added-field ion interaction         28.665312 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38528E-02    rms(broyden)= 0.38492E-02
  rms(prec ) = 0.39339E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8921
  4.1786  2.0864  2.0864  1.2522  1.2522  0.7878  0.7878  0.9160  0.9160  0.9115
  0.7716  0.5782  0.0822  0.0822  0.3722  0.3722  0.3772  0.3772  0.2405  0.2598
  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.82778202
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.81982021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97816524
  PAW double counting   =     14375.87612289   -14408.95439526
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.27574901
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53740527 eV

  energy without entropy =     -313.53740527  energy(sigma->0) =     -313.53740527


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




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


    POTLOK:  cpu time      0.9980: real time      1.0035
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     39.2244: real time     39.5360
 BZINTS: Fermi energy:   -5.116384;  160.000000 electrons
         Band energy:-0.204427E+04;  BLOECHL correction:   -0.000718
       DOS:  cpu time      0.0130: real time      0.0130
    CHARGE:  cpu time      2.5620: real time      2.5828
    MIXING:  cpu time      0.0559: real time      0.0563
    --------------------------------------------
      LOOP:  cpu time     42.8582: real time     43.1966

 eigenvalue-minimisations  :  1596
 total energy-change (2. order) : 0.1005362E-04  (-0.1226225E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6461160 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877891     -1.966822 electrons x Angstroem
 Tr[quadrupol]     -1925.693747

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203407 eV
 added-field ion interaction         28.666774 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35180E-02    rms(broyden)= 0.35179E-02
  rms(prec ) = 0.36302E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9623
  5.3249  2.3827  2.3827  1.2605  1.2605  0.9910  0.9910  0.7837  0.7837  0.7441
  0.7326  0.7326  0.0822  0.0822  0.5445  0.3751  0.3751  0.3965  0.3965  0.2405
  0.2621  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.82922330
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.83205916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97834200
  PAW double counting   =     14375.88804749   -14408.96633198
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.26510593
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53739522 eV

  energy without entropy =     -313.53739522  energy(sigma->0) =     -313.53739522


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




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


    POTLOK:  cpu time      0.9950: real time      1.0018
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     38.8429: real time     39.1771
 BZINTS: Fermi energy:   -5.116365;  160.000000 electrons
         Band energy:-0.204426E+04;  BLOECHL correction:   -0.000997
       DOS:  cpu time      0.0127: real time      0.0127
    CHARGE:  cpu time      2.5657: real time      2.5825
    MIXING:  cpu time      0.0600: real time      0.0606
    --------------------------------------------
      LOOP:  cpu time     42.4825: real time     42.8409

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2877665E-03  (-0.2632206E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6436892 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877926     -1.966900 electrons x Angstroem
 Tr[quadrupol]     -1925.694197

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203423 eV
 added-field ion interaction         28.667918 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19982E-01    rms(broyden)= 0.19982E-01
  rms(prec ) = 0.20699E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9696
  5.7916  2.4444  2.4444  1.2543  1.2543  1.1113  1.1113  0.7826  0.7826  0.7074
  0.6870  0.6870  0.0822  0.0822  0.4967  0.4967  0.3752  0.3752  0.3931  0.3931
  0.2405  0.2615  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.83035102
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.83850768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97840445
  PAW double counting   =     14375.88525619   -14408.96354606
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.26012996
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53768298 eV

  energy without entropy =     -313.53768298  energy(sigma->0) =     -313.53768298


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




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


    POTLOK:  cpu time      0.9955: real time      1.0009
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time     37.5853: real time     37.8801
 BZINTS: Fermi energy:   -5.116660;  160.000000 electrons
         Band energy:-0.204427E+04;  BLOECHL correction:   -0.000734
       DOS:  cpu time      0.0122: real time      0.0122
    CHARGE:  cpu time      2.5667: real time      2.5837
    MIXING:  cpu time      0.0639: real time      0.0645
    --------------------------------------------
      LOOP:  cpu time     41.2319: real time     41.5497

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.2706834E-03  (-0.1281750E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6464315 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877910     -1.966864 electrons x Angstroem
 Tr[quadrupol]     -1925.693861

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203416 eV
 added-field ion interaction         28.667390 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14961E-01    rms(broyden)= 0.14960E-01
  rms(prec ) = 0.15068E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0195
  6.0317  3.0000  2.6406  1.2848  1.2848  1.2406  1.2406  0.7845  0.7845  0.8013
  0.8013  0.7545  0.7545  0.0822  0.0822  0.4944  0.3758  0.3758  0.3991  0.3991
  0.2405  0.3082  0.2595  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.82983042
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.82609601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97811367
  PAW double counting   =     14375.87726752   -14408.95553008
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.27148688
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53741230 eV

  energy without entropy =     -313.53741230  energy(sigma->0) =     -313.53741230


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




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


    POTLOK:  cpu time      0.9995: real time      1.0064
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     39.8450: real time     40.1811
 BZINTS: Fermi energy:   -5.116506;  160.000000 electrons
         Band energy:-0.204427E+04;  BLOECHL correction:   -0.000711
       DOS:  cpu time      0.0125: real time      0.0125
    CHARGE:  cpu time      2.5423: real time      2.5585
    MIXING:  cpu time      0.0653: real time      0.0657
    --------------------------------------------
      LOOP:  cpu time     43.4682: real time     43.8277

 eigenvalue-minimisations  :  1636
 total energy-change (2. order) : 0.1738586E-04  (-0.1396625E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6461561 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877925     -1.966897 electrons x Angstroem
 Tr[quadrupol]     -1925.694058

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203422 eV
 added-field ion interaction         28.667863 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37033E-02    rms(broyden)= 0.37021E-02
  rms(prec ) = 0.38596E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0166
  6.3650  2.7984  2.7984  1.2633  1.2633  1.2458  1.2458  0.7804  0.7804  0.8649
  0.8649  0.7208  0.7208  0.0822  0.0822  0.6136  0.4155  0.4155  0.3743  0.3743
  0.3984  0.3984  0.2405  0.2612  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.83029725
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.83133744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97817380
  PAW double counting   =     14375.88228198   -14408.96059668
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.26670289
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53739491 eV

  energy without entropy =     -313.53739491  energy(sigma->0) =     -313.53739491


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




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


    POTLOK:  cpu time      0.9997: real time      1.0050
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     38.1960: real time     38.5842
 BZINTS: Fermi energy:   -5.116549;  160.000000 electrons
         Band energy:-0.204427E+04;  BLOECHL correction:   -0.000723
       DOS:  cpu time      0.0130: real time      0.0131
    CHARGE:  cpu time      2.5694: real time      2.5861
    MIXING:  cpu time      0.0664: real time      0.0670
    --------------------------------------------
      LOOP:  cpu time     41.8482: real time     42.2590

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1273992E-04  (-0.4506300E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6460733 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877948     -1.966949 electrons x Angstroem
 Tr[quadrupol]     -1925.694317

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203433 eV
 added-field ion interaction         28.668619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36228E-02    rms(broyden)= 0.36228E-02
  rms(prec ) = 0.37037E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0533
  7.0209  2.7637  2.7637  1.2375  1.2375  1.2354  1.2354  1.2469  0.7769  0.7769
  0.8909  0.8909  0.8350  0.6367  0.6367  0.0822  0.0822  0.4569  0.4569  0.3750
  0.3750  0.4120  0.4120  0.2405  0.2611  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.83104237
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.83334458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97815997
  PAW double counting   =     14375.87548434   -14408.95378193
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.26545687
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53740765 eV

  energy without entropy =     -313.53740765  energy(sigma->0) =     -313.53740765


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




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


    POTLOK:  cpu time      0.9952: real time      1.0008
    SETDIJ:  cpu time      0.0082: real time      0.0082
     EDDAV:  cpu time     37.3926: real time     37.6841
 BZINTS: Fermi energy:   -5.116551;  160.000000 electrons
         Band energy:-0.204426E+04;  BLOECHL correction:   -0.000989
       DOS:  cpu time      0.0116: real time      0.0116
    CHARGE:  cpu time      2.5580: real time      2.5784
    MIXING:  cpu time      0.0702: real time      0.0706
    --------------------------------------------
      LOOP:  cpu time     41.0357: real time     41.3537

 eigenvalue-minimisations  :  1476
 total energy-change (2. order) :-0.2686955E-03  (-0.8980059E-08)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6437375 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877965     -1.966986 electrons x Angstroem
 Tr[quadrupol]     -1925.694518

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203441 eV
 added-field ion interaction         28.669172 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19849E-01    rms(broyden)= 0.19848E-01
  rms(prec ) = 0.20542E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0999
  7.9048  3.0355  3.0355  1.2503  1.2503  1.3915  1.3915  1.0714  1.0714  0.7775
  0.7775  0.8092  0.8092  0.7996  0.0822  0.0822  0.5156  0.5156  0.5081  0.5081
  0.3752  0.3752  0.4058  0.4058  0.2405  0.2611  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.83158748
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.83508543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97814012
  PAW double counting   =     14375.86671311   -14408.94499142
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.26452925
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53767635 eV

  energy without entropy =     -313.53767635  energy(sigma->0) =     -313.53767635


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




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


    POTLOK:  cpu time      0.9977: real time      1.0033
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     37.8349: real time     38.1333
 BZINTS: Fermi energy:   -5.116767;  160.000000 electrons
         Band energy:-0.204427E+04;  BLOECHL correction:   -0.000734
       DOS:  cpu time      0.0116: real time      0.0116
    CHARGE:  cpu time      2.5648: real time      2.5817
    MIXING:  cpu time      0.0723: real time      0.0727
    --------------------------------------------
      LOOP:  cpu time     41.4861: real time     41.8073

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) : 0.2621529E-03  (-0.1105241E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6460407 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877947     -1.966947 electrons x Angstroem
 Tr[quadrupol]     -1925.694181

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203433 eV
 added-field ion interaction         28.668597 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37284E-02    rms(broyden)= 0.37260E-02
  rms(prec ) = 0.38058E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1171
  8.0965  3.8984  2.3498  2.3498  1.2793  1.2793  0.9813  0.9813  0.9296  0.9296
  0.7657  0.7657  0.8970  0.7136  0.7136  0.0822  0.0822  0.6414  0.4921  0.4640
  0.4640  0.3750  0.3750  0.4124  0.4124  0.2405  0.2611  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.83102056
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.82547395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97796177
  PAW double counting   =     14375.86509169   -14408.94335703
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.27314627
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53741419 eV

  energy without entropy =     -313.53741419  energy(sigma->0) =     -313.53741419


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




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


    POTLOK:  cpu time      0.9966: real time      1.0021
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     38.6009: real time     38.9193
 BZINTS: Fermi energy:   -5.116680;  160.000000 electrons
         Band energy:-0.204427E+04;  BLOECHL correction:   -0.000724
       DOS:  cpu time      0.0125: real time      0.0125
    CHARGE:  cpu time      2.5495: real time      2.5652
    MIXING:  cpu time      0.0754: real time      0.0758
    --------------------------------------------
      LOOP:  cpu time     42.2416: real time     42.5817

 eigenvalue-minimisations  :  1508
 total energy-change (2. order) : 0.7603743E-05  (-0.6652988E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6465118 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877962     -1.966980 electrons x Angstroem
 Tr[quadrupol]     -1925.694365

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203440 eV
 added-field ion interaction         28.669078 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15112E-01    rms(broyden)= 0.15111E-01
  rms(prec ) = 0.15223E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1301
  8.7567  4.0077  2.2994  2.2994  1.2747  1.2747  1.1546  1.0441  1.0441  0.8790
  0.8790  0.7623  0.7623  0.7102  0.7102  0.0822  0.0822  0.6094  0.5413  0.5413
  0.4699  0.4699  0.3750  0.3750  0.4099  0.4099  0.2405  0.2611  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.83149490
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.82904153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97801965
  PAW double counting   =     14375.86449996   -14408.94276293
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.27010569
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53740659 eV

  energy without entropy =     -313.53740659  energy(sigma->0) =     -313.53740659


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




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


    POTLOK:  cpu time      0.9959: real time      1.0013
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time     37.0693: real time     37.3759
 BZINTS: Fermi energy:   -5.116646;  160.000000 electrons
         Band energy:-0.204427E+04;  BLOECHL correction:   -0.000714
       DOS:  cpu time      0.0125: real time      0.0126
    CHARGE:  cpu time      2.5681: real time      2.5866
    MIXING:  cpu time      0.0794: real time      0.0800
    --------------------------------------------
      LOOP:  cpu time     40.7368: real time     41.0680

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) : 0.5755142E-05  (-0.6994239E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6461436 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877968     -1.966994 electrons x Angstroem
 Tr[quadrupol]     -1925.694386

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203442 eV
 added-field ion interaction         28.669276 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36822E-02    rms(broyden)= 0.36810E-02
  rms(prec ) = 0.38214E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1776
  9.4278  4.6006  2.4113  2.4113  1.2689  1.2689  1.2372  1.1463  1.1463  0.8278
  0.8278  0.7595  0.7595  0.8170  0.8170  0.0822  0.0822  0.6288  0.6288  0.5630
  0.5630  0.4684  0.4684  0.3750  0.3750  0.4089  0.4089  0.2405  0.2611  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.83168999
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.82990832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97801206
  PAW double counting   =     14375.86531128   -14408.94360280
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.26939211
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53740084 eV

  energy without entropy =     -313.53740084  energy(sigma->0) =     -313.53740084


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




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


    POTLOK:  cpu time      0.9946: real time      1.0013
    SETDIJ:  cpu time      0.0077: real time      0.0078
     EDDAV:  cpu time     37.5410: real time     37.8935
 WARNING: DENTET: can't reach specified precision
     Number of Electrons is NELECT = 160

 BZINTS: Fermi energy:   -5.116682;  160.000000 electrons
         Band energy:-0.204427E+04;  BLOECHL correction:   -0.000987
       DOS:  cpu time      0.0136: real time      0.0136
    CHARGE:  cpu time      2.5534: real time      2.5726
    MIXING:  cpu time      0.0817: real time      0.0822
    --------------------------------------------
      LOOP:  cpu time     41.1921: real time     41.5710

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.2720852E-03  (-0.3837274E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6437432 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877988     -1.967038 electrons x Angstroem
 Tr[quadrupol]     -1925.694582

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203452 eV
 added-field ion interaction         28.669927 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19650E-01    rms(broyden)= 0.19650E-01
  rms(prec ) = 0.20344E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1703
  9.8667  4.6898  2.3134  2.3134  1.5067  1.2560  1.2560  1.0246  1.0246  0.9584
  0.9584  0.7611  0.7611  0.7158  0.7158  0.6578  0.6578  0.6188  0.6188  0.0822
  0.0822  0.4806  0.4806  0.4093  0.4093  0.3750  0.3750  0.2405  0.2611  0.3620
  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.83233212
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.83128606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97800777
  PAW double counting   =     14375.85975665   -14408.93802904
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.26894341
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53767292 eV

  energy without entropy =     -313.53767292  energy(sigma->0) =     -313.53767292


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




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


    POTLOK:  cpu time      0.9963: real time      1.0025
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     37.8261: real time     38.1305
 BZINTS: Fermi energy:   -5.116840;  160.000000 electrons
         Band energy:-0.204428E+04;  BLOECHL correction:   -0.000733
       DOS:  cpu time      0.0125: real time      0.0125
    CHARGE:  cpu time      2.5687: real time      2.5847
    MIXING:  cpu time      0.0852: real time      0.0857
    --------------------------------------------
      LOOP:  cpu time     41.4948: real time     41.8219

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) : 0.2561094E-03  (-0.9819213E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6460406 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877972     -1.967002 electrons x Angstroem
 Tr[quadrupol]     -1925.694277

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203444 eV
 added-field ion interaction         28.669397 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37876E-02    rms(broyden)= 0.37853E-02
  rms(prec ) = 0.38648E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1878
 10.3037  4.8712  2.0647  2.0647  1.9749  1.2438  1.2438  1.0736  1.0736  1.0272
  1.0272  0.7753  0.7753  0.6692  0.6692  0.7820  0.7820  0.0822  0.0822  0.6446
  0.6446  0.6286  0.4647  0.4647  0.2405  0.4106  0.4106  0.3750  0.3750  0.4576
  0.2611  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.83180911
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.82383443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97789886
  PAW double counting   =     14375.86193070   -14408.94019992
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.27551018
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53741681 eV

  energy without entropy =     -313.53741681  energy(sigma->0) =     -313.53741681


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




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


    POTLOK:  cpu time      0.9945: real time      1.0017
    SETDIJ:  cpu time      0.0076: real time      0.0077
     EDDAV:  cpu time     38.5593: real time     38.8554
 BZINTS: Fermi energy:   -5.116763;  160.000000 electrons
         Band energy:-0.204427E+04;  BLOECHL correction:   -0.000725
       DOS:  cpu time      0.0127: real time      0.0128
    CHARGE:  cpu time      2.5533: real time      2.5694
    MIXING:  cpu time      0.0886: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time     42.2161: real time     42.5359

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.7244696E-05  (-0.6209243E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6460973 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877980     -1.967020 electrons x Angstroem
 Tr[quadrupol]     -1925.694363

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203448 eV
 added-field ion interaction         28.669661 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35969E-02    rms(broyden)= 0.35968E-02
  rms(prec ) = 0.36907E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1896
 10.5715  5.1103  2.2787  2.2787  1.8860  1.2395  1.2395  1.2192  1.2192  0.9943
  0.9943  0.7835  0.7835  0.6870  0.6870  0.7258  0.7258  0.0822  0.0822  0.6288
  0.5791  0.5791  0.0464  0.4787  0.4787  0.4124  0.4124  0.2405  0.3750  0.3750
  0.2611  0.4012  0.4012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.83206963
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.82600727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97794738
  PAW double counting   =     14375.86256654   -14408.94083513
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.27363977
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53740957 eV

  energy without entropy =     -313.53740957  energy(sigma->0) =     -313.53740957


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




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


    POTLOK:  cpu time      0.9943: real time      0.9996
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time     36.3373: real time     36.6293
 BZINTS: Fermi energy:   -5.116782;  160.000000 electrons
         Band energy:-0.204427E+04;  BLOECHL correction:   -0.000730
       DOS:  cpu time      0.0128: real time      0.0128
    CHARGE:  cpu time      2.5696: real time      2.5859
    MIXING:  cpu time      0.0931: real time      0.0936
    --------------------------------------------
      LOOP:  cpu time     40.0154: real time     40.3297

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.2886065E-05  (-0.5192109E-08)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6460761 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877983     -1.967028 electrons x Angstroem
 Tr[quadrupol]     -1925.694342

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203449 eV
 added-field ion interaction         28.669775 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35715E-02    rms(broyden)= 0.35715E-02
  rms(prec ) = 0.36548E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2095
 10.7458  5.2904  2.4503  2.4503  1.8512  1.2820  1.2820  1.2053  1.2053  0.9950
  0.9950  0.7429  0.7429  0.7787  0.7787  0.8091  0.8091  0.0822  0.0822  0.5823
  0.5823  0.6409  0.6287  0.6287  0.4587  0.4587  0.2405  0.4103  0.4103  0.3750
  0.3750  0.4476  0.2611  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.83218242
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.82518118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97794305
  PAW double counting   =     14375.85925335   -14408.93751405
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.27458510
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53741245 eV

  energy without entropy =     -313.53741245  energy(sigma->0) =     -313.53741245


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




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


    POTLOK:  cpu time      0.9962: real time      1.0016
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time     35.4840: real time     35.7570
 BZINTS: Fermi energy:   -5.116782;  160.000000 electrons
         Band energy:-0.204428E+04;  BLOECHL correction:   -0.000717
       DOS:  cpu time      0.0123: real time      0.0123
    CHARGE:  cpu time      2.5536: real time      2.5699
    MIXING:  cpu time      0.0967: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time     39.1505: real time     39.4459

 eigenvalue-minimisations  :  1364
 total energy-change (2. order) : 0.1614950E-05  (-0.6060200E-08)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6465492 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877996     -1.967057 electrons x Angstroem
 Tr[quadrupol]     -1925.694388

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203455 eV
 added-field ion interaction         28.670201 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15365E-01    rms(broyden)= 0.15365E-01
  rms(prec ) = 0.15485E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2295
 10.7434  5.6271  2.6095  2.6095  1.6705  1.3878  1.3878  1.1591  1.1591  0.8673
  0.8673  1.0314  1.0314  0.9454  0.9454  0.7790  0.7790  0.0822  0.0822  0.6162
  0.6162  0.6927  0.6927  0.5800  0.5800  0.4564  0.4564  0.2405  0.4108  0.4108
  0.3750  0.3750  0.4586  0.2611  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.83260152
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.82502510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97794784
  PAW double counting   =     14375.85454640   -14408.93279125
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.27517930
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53741084 eV

  energy without entropy =     -313.53741084  energy(sigma->0) =     -313.53741084


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




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


    POTLOK:  cpu time      0.9963: real time      1.0026
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     38.0705: real time     38.3955
 BZINTS: Fermi energy:   -5.116796;  160.000000 electrons
         Band energy:-0.204428E+04;  BLOECHL correction:   -0.000734
       DOS:  cpu time      0.0129: real time      0.0130
    CHARGE:  cpu time      2.5698: real time      2.5860
    MIXING:  cpu time      0.0973: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     41.7528: real time     42.1009

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.7207998E-05  (-0.6388151E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6460333 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.878004     -1.967074 electrons x Angstroem
 Tr[quadrupol]     -1925.694392

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203459 eV
 added-field ion interaction         28.670452 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36556E-02    rms(broyden)= 0.36544E-02
  rms(prec ) = 0.37319E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2358
 10.9175  5.7927  2.9166  2.9166  1.5141  1.5141  1.3098  1.3098  1.1125  1.1125
  0.8848  0.8848  1.0063  1.0063  0.7765  0.7765  0.8935  0.0822  0.0822  0.6045
  0.6045  0.6675  0.6675  0.6465  0.5350  0.5350  0.4545  0.4545  0.4109  0.4109
  0.3750  0.3750  0.2405  0.0464  0.2611  0.3888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.83284909
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.82502173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97792848
  PAW double counting   =     14375.85675107   -14408.93501844
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.27539556
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53741805 eV

  energy without entropy =     -313.53741805  energy(sigma->0) =     -313.53741805


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




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


    POTLOK:  cpu time      0.9996: real time      1.0056
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     36.1029: real time     36.3943
 BZINTS: Fermi energy:   -5.116746;  160.000000 electrons
         Band energy:-0.204427E+04;  BLOECHL correction:   -0.000990
       DOS:  cpu time      0.0130: real time      0.0131
    CHARGE:  cpu time      2.5714: real time      2.5876
    MIXING:  cpu time      0.1043: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     39.7964: real time     40.1106

 eigenvalue-minimisations  :  1380
 total energy-change (2. order) :-0.2636444E-03  (-0.3601469E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6441536 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.878023     -1.967117 electrons x Angstroem
 Tr[quadrupol]     -1925.694588

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203468 eV
 added-field ion interaction         28.671076 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26054E-01    rms(broyden)= 0.26053E-01
  rms(prec ) = 0.26650E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2464
 11.4454  6.0990  2.8624  2.8624  1.5260  1.2663  1.2663  1.3275  1.3275  1.0693
  1.0693  0.9152  0.9152  1.0032  1.0032  0.7725  0.7725  0.0822  0.0822  0.6684
  0.6684  0.5723  0.5723  0.6608  0.6608  0.5869  0.5869  0.4539  0.4539  0.3750
  0.3750  0.4105  0.4105  0.4448  0.2405  0.0464  0.2611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.83346426
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.82763388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97796828
  PAW double counting   =     14375.85502084   -14408.93327906
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.27371118
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53768169 eV

  energy without entropy =     -313.53768169  energy(sigma->0) =     -313.53768169


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




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


    POTLOK:  cpu time      0.9964: real time      1.0022
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time     39.1015: real time     39.4158
 BZINTS: Fermi energy:   -5.116858;  160.000000 electrons
         Band energy:-0.204428E+04;  BLOECHL correction:   -0.000726
       DOS:  cpu time      0.0129: real time      0.0129
    CHARGE:  cpu time      2.5710: real time      2.5877
    MIXING:  cpu time      0.1066: real time      0.1072
    --------------------------------------------
      LOOP:  cpu time     42.7968: real time     43.1343

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.2694827E-03  (-0.1551081E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6460765 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.878007     -1.967080 electrons x Angstroem
 Tr[quadrupol]     -1925.694265

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203460 eV
 added-field ion interaction         28.670537 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37256E-02    rms(broyden)= 0.37218E-02
  rms(prec ) = 0.38032E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2680
 11.5826  6.4823  2.8920  2.8920  1.7658  1.7658  1.2913  1.2913  1.1412  1.1412
  0.9988  0.9988  1.0106  0.8718  0.8718  0.7712  0.7712  0.8815  0.8815  0.7394
  0.0822  0.0822  0.6796  0.5766  0.5766  0.5617  0.5617  0.5601  0.4527  0.4527
  0.4105  0.4105  0.3750  0.3750  0.4351  0.2405  0.0464  0.2611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.83293342
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.82076825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97785134
  PAW double counting   =     14375.85964102   -14408.93792443
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.27963436
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53741221 eV

  energy without entropy =     -313.53741221  energy(sigma->0) =     -313.53741221


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




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


    POTLOK:  cpu time      0.9960: real time      1.0015
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time     38.4603: real time     38.7728
 BZINTS: Fermi energy:   -5.116821;  160.000000 electrons
         Band energy:-0.204428E+04;  BLOECHL correction:   -0.000728
       DOS:  cpu time      0.0127: real time      0.0128
    CHARGE:  cpu time      2.5533: real time      2.5698
    MIXING:  cpu time      0.1112: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time     42.1416: real time     42.4767

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2538265E-05  (-0.1017053E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6460726 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.878024     -1.967120 electrons x Angstroem
 Tr[quadrupol]     -1925.694394

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203468 eV
 added-field ion interaction         28.671114 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35953E-02    rms(broyden)= 0.35951E-02
  rms(prec ) = 0.36771E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2544
 11.5124  6.4560  2.9379  2.9379  1.8874  1.8874  1.2974  1.2974  1.1519  1.1519
  1.0510  1.0510  0.9356  0.9356  0.8242  0.8242  0.7674  0.7674  0.8529  0.8529
  0.0822  0.0822  0.6884  0.0464  0.5449  0.5449  0.5635  0.5635  0.4970  0.4970
  0.4541  0.4541  0.2405  0.4105  0.4105  0.3750  0.3750  0.4497  0.2611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.83350229
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.82228368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97788734
  PAW double counting   =     14375.85672389   -14408.93499356
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.27874007
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53741475 eV

  energy without entropy =     -313.53741475  energy(sigma->0) =     -313.53741475


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




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


    POTLOK:  cpu time      0.9964: real time      1.0020
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     36.3903: real time     37.0341
 BZINTS: Fermi energy:   -5.116810;  160.000000 electrons
         Band energy:-0.204428E+04;  BLOECHL correction:   -0.000725
       DOS:  cpu time      0.0135: real time      0.0136
    --------------------------------------------
      LOOP:  cpu time     37.4071: real time     38.0566

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.4622598E-07  (-0.9621485E-08)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6460726 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.878034     -1.967140 electrons x Angstroem
 Tr[quadrupol]     -1925.694389

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203473 eV
 added-field ion interaction         28.671417 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.83380022
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.82182542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97790987
  PAW double counting   =     14375.85456660   -14408.93282354
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2044.27953158
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.53741479 eV

  energy without entropy =     -313.53741479  energy(sigma->0) =     -313.53741479


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




 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 -63.3778       2 -60.9165       3 -62.8313       4 -60.3462       5 -58.6781
       6 -59.1509       7 -57.2753       8 -59.7480       9 -58.2302      10 -56.9770
      11 -61.8892      12 -61.4317      13 -56.9822      14 -56.8261      15 -63.5785
      16 -63.6161      17 -41.0279      18 -47.6461      19 -44.5669      20 -42.8805
      21 -40.7210      22 -47.8146      23 -45.1506      24 -43.3848      25 -41.5953
      26 -46.0146      27 -45.6295      28 -43.9570      29 -40.9287      30 -47.8718
      31 -47.1419      32 -42.3980      33 -76.8620      34 -76.2918      35 -75.0144
      36 -72.7323      37 -73.9222      38 -74.4946      39 -77.0653      40 -73.3274
      41 -71.8121      42 -72.2608      43 -70.4164      44 -70.8630      45 -70.5541
      46 -70.5691      47 -75.4821      48 -77.0995
 
 
 
 E-fermi :  -5.1168     XC(G=0):  -2.3061     alpha+bet : -1.2498

 Fermi energy:        -5.1168098949

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3124      2.00000
      2     -26.2430      2.00000
      3     -26.0143      2.00000
      4     -25.4266      2.00000
      5     -24.6307      2.00000
      6     -24.1589      2.00000
      7     -23.6365      2.00000
      8     -23.0644      2.00000
      9     -22.4744      2.00000
     10     -21.8756      2.00000
     11     -21.3980      2.00000
     12     -20.9482      2.00000
     13     -20.0195      2.00000
     14     -19.6966      2.00000
     15     -19.6346      2.00000
     16     -19.5192      2.00000
     17     -18.0910      2.00000
     18     -18.0528      2.00000
     19     -17.8588      2.00000
     20     -17.3521      2.00000
     21     -16.5101      2.00000
     22     -16.1133      2.00000
     23     -15.6331      2.00000
     24     -15.0508      2.00000
     25     -14.4455      2.00000
     26     -13.8754      2.00000
     27     -13.3770      2.00000
     28     -12.8972      2.00000
     29     -12.6689      2.00000
     30     -12.5281      2.00000
     31     -12.4475      2.00000
     32     -12.2160      2.00000
     33     -12.1930      2.00000
     34     -12.1107      2.00000
     35     -12.0662      2.00000
     36     -11.9942      2.00000
     37     -11.8796      2.00000
     38     -11.7761      2.00000
     39     -11.5868      2.00000
     40     -11.5063      2.00000
     41     -11.4140      2.00000
     42     -11.3014      2.00000
     43     -11.2150      2.00000
     44     -11.1878      2.00000
     45     -10.8122      2.00000
     46     -10.5803      2.00000
     47     -10.4185      2.00000
     48     -10.3206      2.00000
     49     -10.0750      2.00000
     50      -9.9369      2.00000
     51      -9.8043      2.00000
     52      -9.5488      2.00000
     53      -9.4148      2.00000
     54      -9.2548      2.00000
     55      -8.9802      2.00000
     56      -8.8433      2.00000
     57      -8.6214      2.00000
     58      -8.3974      2.00000
     59      -8.2542      2.00000
     60      -8.0336      2.00000
     61      -7.8001      2.00000
     62      -7.6578      2.00000
     63      -7.6281      2.00000
     64      -7.3137      2.00000
     65      -7.2009      2.00000
     66      -7.1786      2.00000
     67      -6.8426      2.00000
     68      -6.7189      2.00000
     69      -6.1344      2.00000
     70      -6.0055      2.00000
     71      -5.7964      2.00000
     72      -5.7903      2.00000
     73      -5.6315      2.00000
     74      -5.4039      2.00000
     75      -5.2930      2.00000
     76      -5.2836      2.00000
     77      -5.2284      2.00000
     78      -5.2216      2.00000
     79      -5.1951      2.00000
     80      -5.1339      2.13753
     81      -5.1160      0.00000
     82      -5.1052      0.00000
     83      -4.5516      0.00000
     84      -4.2443      0.00000
     85      -3.9627      0.00000
     86      -3.8595      0.00000
     87      -3.7602      0.00000
     88      -3.6956      0.00000
     89      -3.5429      0.00000
     90      -3.5196      0.00000
     91      -3.4419      0.00000
     92      -3.3466      0.00000
     93      -2.9869      0.00000
     94      -2.9785      0.00000
     95      -2.7431      0.00000
     96      -2.6291      0.00000
     97      -2.5416      0.00000
     98      -2.3683      0.00000
     99      -2.2517      0.00000
    100      -2.1936      0.00000
    101      -2.1486      0.00000
    102      -2.1466      0.00000
    103      -2.0659      0.00000
    104      -1.8397      0.00000
    105      -1.6995      0.00000
    106      -1.6755      0.00000
    107      -1.6754      0.00000
    108      -1.3807      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2967      2.00000
      2     -26.2385      2.00000
      3     -26.0061      2.00000
      4     -25.4182      2.00000
      5     -24.6213      2.00000
      6     -24.1500      2.00000
      7     -23.6276      2.00000
      8     -23.0555      2.00000
      9     -22.4654      2.00000
     10     -21.8665      2.00000
     11     -21.3890      2.00000
     12     -20.9396      2.00000
     13     -20.0097      2.00000
     14     -19.6832      2.00000
     15     -19.6315      2.00000
     16     -19.5136      2.00000
     17     -18.0685      2.00000
     18     -18.0313      2.00000
     19     -17.8371      2.00000
     20     -17.3300      2.00000
     21     -16.4862      2.00000
     22     -16.0898      2.00000
     23     -15.6097      2.00000
     24     -15.0276      2.00000
     25     -14.4219      2.00000
     26     -13.8518      2.00000
     27     -13.3536      2.00000
     28     -12.8741      2.00000
     29     -12.6558      2.00000
     30     -12.5401      2.00000
     31     -12.4177      2.00000
     32     -12.4015      2.00000
     33     -12.1898      2.00000
     34     -12.1714      2.00000
     35     -12.1130      2.00000
     36     -12.0419      2.00000
     37     -11.9076      2.00000
     38     -11.8468      2.00000
     39     -11.5778      2.00000
     40     -11.4819      2.00000
     41     -11.3925      2.00000
     42     -11.3187      2.00000
     43     -11.2968      2.00000
     44     -11.1946      2.00000
     45     -10.8069      2.00000
     46     -10.5961      2.00000
     47     -10.5469      2.00000
     48     -10.3153      2.00000
     49     -10.0931      2.00000
     50     -10.0515      2.00000
     51      -9.7989      2.00000
     52      -9.5676      2.00000
     53      -9.5279      2.00000
     54      -9.2482      2.00000
     55      -8.9992      2.00000
     56      -8.9590      2.00000
     57      -8.6164      2.00000
     58      -8.4147      2.00000
     59      -8.3706      2.00000
     60      -8.0295      2.00000
     61      -7.8169      2.00000
     62      -7.7779      2.00000
     63      -7.6211      2.00000
     64      -7.3338      2.00000
     65      -7.2945      2.00000
     66      -7.1925      2.00000
     67      -6.8630      2.00000
     68      -6.8245      2.00000
     69      -6.1296      2.00000
     70      -6.0056      2.00000
     71      -5.9175      2.00000
     72      -5.8137      2.00000
     73      -5.6826      2.00000
     74      -5.4813      2.00000
     75      -5.3122      2.00000
     76      -5.2867      2.00000
     77      -5.2650      2.00000
     78      -5.2301      2.00000
     79      -5.1402      2.00000
     80      -5.1277      2.02815
     81      -5.0760      0.00000
     82      -4.9449      0.00000
     83      -4.5128      0.00000
     84      -4.2348      0.00000
     85      -4.1826      0.00000
     86      -4.0858      0.00000
     87      -3.9404      0.00000
     88      -3.4848      0.00000
     89      -3.4156      0.00000
     90      -3.3341      0.00000
     91      -3.3212      0.00000
     92      -3.1412      0.00000
     93      -3.0092      0.00000
     94      -2.6184      0.00000
     95      -2.5986      0.00000
     96      -2.5103      0.00000
     97      -2.3312      0.00000
     98      -2.2174      0.00000
     99      -2.1209      0.00000
    100      -2.0348      0.00000
    101      -2.0255      0.00000
    102      -1.8711      0.00000
    103      -1.8136      0.00000
    104      -1.7111      0.00000
    105      -1.6221      0.00000
    106      -1.5359      0.00000
    107      -1.4704      0.00000
    108      -1.3313      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2672      2.00000
      2     -26.2350      2.00000
      3     -25.9927      2.00000
      4     -25.4046      2.00000
      5     -24.6061      2.00000
      6     -24.1355      2.00000
      7     -23.6131      2.00000
      8     -23.0410      2.00000
      9     -22.4508      2.00000
     10     -21.8517      2.00000
     11     -21.3744      2.00000
     12     -20.9256      2.00000
     13     -19.9937      2.00000
     14     -19.6569      2.00000
     15     -19.6312      2.00000
     16     -19.5046      2.00000
     17     -18.0312      2.00000
     18     -17.9957      2.00000
     19     -17.8013      2.00000
     20     -17.2935      2.00000
     21     -16.4468      2.00000
     22     -16.0510      2.00000
     23     -15.5711      2.00000
     24     -14.9892      2.00000
     25     -14.3831      2.00000
     26     -13.8130      2.00000
     27     -13.3151      2.00000
     28     -12.8359      2.00000
     29     -12.6953      2.00000
     30     -12.6524      2.00000
     31     -12.5369      2.00000
     32     -12.4721      2.00000
     33     -12.2446      2.00000
     34     -12.2210      2.00000
     35     -12.1512      2.00000
     36     -12.0035      2.00000
     37     -11.9898      2.00000
     38     -11.9418      2.00000
     39     -11.5629      2.00000
     40     -11.4468      2.00000
     41     -11.4404      2.00000
     42     -11.3718      2.00000
     43     -11.3575      2.00000
     44     -11.1607      2.00000
     45     -10.7979      2.00000
     46     -10.7246      2.00000
     47     -10.6467      2.00000
     48     -10.3040      2.00000
     49     -10.2076      2.00000
     50     -10.1424      2.00000
     51      -9.7863      2.00000
     52      -9.6884      2.00000
     53      -9.6156      2.00000
     54      -9.2325      2.00000
     55      -9.1225      2.00000
     56      -9.0501      2.00000
     57      -8.6051      2.00000
     58      -8.5329      2.00000
     59      -8.4637      2.00000
     60      -8.0232      2.00000
     61      -7.9432      2.00000
     62      -7.8630      2.00000
     63      -7.6085      2.00000
     64      -7.4529      2.00000
     65      -7.3855      2.00000
     66      -7.1729      2.00000
     67      -6.9780      2.00000
     68      -6.9102      2.00000
     69      -6.1514      2.00000
     70      -6.0893      2.00000
     71      -6.0679      2.00000
     72      -5.8342      2.00000
     73      -5.7617      2.00000
     74      -5.5311      2.00000
     75      -5.3819      2.00000
     76      -5.3055      2.00000
     77      -5.2903      2.00000
     78      -5.2396      2.00000
     79      -5.2034      2.00000
     80      -5.1657      2.00000
     81      -5.1068      0.00000
     82      -4.8393      0.00000
     83      -4.6152      0.00000
     84      -4.4403      0.00000
     85      -4.2420      0.00000
     86      -3.9807      0.00000
     87      -3.7753      0.00000
     88      -3.4271      0.00000
     89      -3.3850      0.00000
     90      -2.8841      0.00000
     91      -2.7801      0.00000
     92      -2.6604      0.00000
     93      -2.5848      0.00000
     94      -2.3357      0.00000
     95      -2.2401      0.00000
     96      -2.1699      0.00000
     97      -2.1060      0.00000
     98      -1.9806      0.00000
     99      -1.8562      0.00000
    100      -1.6243      0.00000
    101      -1.5536      0.00000
    102      -1.4902      0.00000
    103      -1.3171      0.00000
    104      -1.2347      0.00000
    105      -1.0847      0.00000
    106      -1.0446      0.00000
    107      -0.9314      0.00000
    108      -0.7654      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.3123      2.00000
      2     -26.2433      2.00000
      3     -26.0142      2.00000
      4     -25.4266      2.00000
      5     -24.6307      2.00000
      6     -24.1589      2.00000
      7     -23.6365      2.00000
      8     -23.0644      2.00000
      9     -22.4744      2.00000
     10     -21.8756      2.00000
     11     -21.3980      2.00000
     12     -20.9482      2.00000
     13     -20.0195      2.00000
     14     -19.6968      2.00000
     15     -19.6344      2.00000
     16     -19.5192      2.00000
     17     -18.0910      2.00000
     18     -18.0528      2.00000
     19     -17.8589      2.00000
     20     -17.3521      2.00000
     21     -16.5101      2.00000
     22     -16.1133      2.00000
     23     -15.6331      2.00000
     24     -15.0508      2.00000
     25     -14.4455      2.00000
     26     -13.8754      2.00000
     27     -13.3770      2.00000
     28     -12.8973      2.00000
     29     -12.6742      2.00000
     30     -12.5330      2.00000
     31     -12.4367      2.00000
     32     -12.2060      2.00000
     33     -12.1910      2.00000
     34     -12.1177      2.00000
     35     -12.0661      2.00000
     36     -11.9989      2.00000
     37     -11.8840      2.00000
     38     -11.7733      2.00000
     39     -11.5862      2.00000
     40     -11.5063      2.00000
     41     -11.4140      2.00000
     42     -11.3011      2.00000
     43     -11.2151      2.00000
     44     -11.1880      2.00000
     45     -10.8127      2.00000
     46     -10.5803      2.00000
     47     -10.4185      2.00000
     48     -10.3203      2.00000
     49     -10.0749      2.00000
     50      -9.9369      2.00000
     51      -9.8042      2.00000
     52      -9.5490      2.00000
     53      -9.4148      2.00000
     54      -9.2547      2.00000
     55      -8.9803      2.00000
     56      -8.8433      2.00000
     57      -8.6215      2.00000
     58      -8.3975      2.00000
     59      -8.2542      2.00000
     60      -8.0336      2.00000
     61      -7.8003      2.00000
     62      -7.6579      2.00000
     63      -7.6275      2.00000
     64      -7.3139      2.00000
     65      -7.2010      2.00000
     66      -7.1785      2.00000
     67      -6.8426      2.00000
     68      -6.7189      2.00000
     69      -6.1382      2.00000
     70      -6.0015      2.00000
     71      -5.7961      2.00000
     72      -5.7861      2.00000
     73      -5.6358      2.00000
     74      -5.4077      2.00000
     75      -5.2991      2.00000
     76      -5.2923      2.00000
     77      -5.2830      2.00000
     78      -5.2131      2.00000
     79      -5.2024      2.00000
     80      -5.1103      0.65169
     81      -5.1103      0.00000
     82      -5.0258      0.00000
     83      -4.5773      0.00000
     84      -4.2354      0.00000
     85      -3.9608      0.00000
     86      -3.9496      0.00000
     87      -3.7646      0.00000
     88      -3.6644      0.00000
     89      -3.5408      0.00000
     90      -3.5190      0.00000
     91      -3.4193      0.00000
     92      -3.2468      0.00000
     93      -2.9785      0.00000
     94      -2.9276      0.00000
     95      -2.8688      0.00000
     96      -2.7481      0.00000
     97      -2.6305      0.00000
     98      -2.5197      0.00000
     99      -2.3062      0.00000
    100      -2.1947      0.00000
    101      -2.1485      0.00000
    102      -2.0652      0.00000
    103      -1.9277      0.00000
    104      -1.7209      0.00000
    105      -1.6753      0.00000
    106      -1.6576      0.00000
    107      -1.5582      0.00000
    108      -1.3407      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.2966      2.00000
      2     -26.2386      2.00000
      3     -26.0060      2.00000
      4     -25.4182      2.00000
      5     -24.6213      2.00000
      6     -24.1500      2.00000
      7     -23.6276      2.00000
      8     -23.0555      2.00000
      9     -22.4654      2.00000
     10     -21.8665      2.00000
     11     -21.3891      2.00000
     12     -20.9396      2.00000
     13     -20.0097      2.00000
     14     -19.6833      2.00000
     15     -19.6315      2.00000
     16     -19.5136      2.00000
     17     -18.0684      2.00000
     18     -18.0313      2.00000
     19     -17.8372      2.00000
     20     -17.3300      2.00000
     21     -16.4862      2.00000
     22     -16.0897      2.00000
     23     -15.6097      2.00000
     24     -15.0276      2.00000
     25     -14.4219      2.00000
     26     -13.8518      2.00000
     27     -13.3536      2.00000
     28     -12.8741      2.00000
     29     -12.6561      2.00000
     30     -12.5378      2.00000
     31     -12.4273      2.00000
     32     -12.4013      2.00000
     33     -12.2016      2.00000
     34     -12.1497      2.00000
     35     -12.1074      2.00000
     36     -12.0419      2.00000
     37     -11.9116      2.00000
     38     -11.8513      2.00000
     39     -11.5776      2.00000
     40     -11.4819      2.00000
     41     -11.3924      2.00000
     42     -11.3193      2.00000
     43     -11.2965      2.00000
     44     -11.1946      2.00000
     45     -10.8065      2.00000
     46     -10.5967      2.00000
     47     -10.5468      2.00000
     48     -10.3149      2.00000
     49     -10.0934      2.00000
     50     -10.0512      2.00000
     51      -9.7986      2.00000
     52      -9.5686      2.00000
     53      -9.5277      2.00000
     54      -9.2479      2.00000
     55      -8.9999      2.00000
     56      -8.9587      2.00000
     57      -8.6161      2.00000
     58      -8.4154      2.00000
     59      -8.3704      2.00000
     60      -8.0290      2.00000
     61      -7.8177      2.00000
     62      -7.7776      2.00000
     63      -7.6205      2.00000
     64      -7.3350      2.00000
     65      -7.2938      2.00000
     66      -7.1919      2.00000
     67      -6.8638      2.00000
     68      -6.8244      2.00000
     69      -6.1279      2.00000
     70      -6.0075      2.00000
     71      -5.9223      2.00000
     72      -5.8019      2.00000
     73      -5.6892      2.00000
     74      -5.4846      2.00000
     75      -5.3081      2.00000
     76      -5.2851      2.00000
     77      -5.2616      2.00000
     78      -5.2347      2.00000
     79      -5.1439      2.00000
     80      -5.1255      2.03287
     81      -5.0956     -0.01165
     82      -4.9013      0.00000
     83      -4.5433      0.00000
     84      -4.2562      0.00000
     85      -4.1525      0.00000
     86      -4.0685      0.00000
     87      -3.9351      0.00000
     88      -3.5723      0.00000
     89      -3.4185      0.00000
     90      -3.3652      0.00000
     91      -3.2773      0.00000
     92      -3.0740      0.00000
     93      -2.9263      0.00000
     94      -2.6344      0.00000
     95      -2.5574      0.00000
     96      -2.5217      0.00000
     97      -2.4590      0.00000
     98      -2.3089      0.00000
     99      -2.2403      0.00000
    100      -2.1261      0.00000
    101      -2.0383      0.00000
    102      -1.9119      0.00000
    103      -1.7723      0.00000
    104      -1.6289      0.00000
    105      -1.5758      0.00000
    106      -1.5334      0.00000
    107      -1.2974      0.00000
    108      -1.2173      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.2672      2.00000
      2     -26.2350      2.00000
      3     -25.9927      2.00000
      4     -25.4046      2.00000
      5     -24.6061      2.00000
      6     -24.1355      2.00000
      7     -23.6131      2.00000
      8     -23.0410      2.00000
      9     -22.4508      2.00000
     10     -21.8517      2.00000
     11     -21.3744      2.00000
     12     -20.9256      2.00000
     13     -19.9937      2.00000
     14     -19.6569      2.00000
     15     -19.6312      2.00000
     16     -19.5046      2.00000
     17     -18.0312      2.00000
     18     -17.9957      2.00000
     19     -17.8013      2.00000
     20     -17.2934      2.00000
     21     -16.4468      2.00000
     22     -16.0510      2.00000
     23     -15.5711      2.00000
     24     -14.9892      2.00000
     25     -14.3831      2.00000
     26     -13.8130      2.00000
     27     -13.3151      2.00000
     28     -12.8359      2.00000
     29     -12.6911      2.00000
     30     -12.6449      2.00000
     31     -12.5325      2.00000
     32     -12.4781      2.00000
     33     -12.2672      2.00000
     34     -12.2338      2.00000
     35     -12.1394      2.00000
     36     -12.0032      2.00000
     37     -11.9876      2.00000
     38     -11.9306      2.00000
     39     -11.5631      2.00000
     40     -11.4463      2.00000
     41     -11.4405      2.00000
     42     -11.3718      2.00000
     43     -11.3575      2.00000
     44     -11.1607      2.00000
     45     -10.7982      2.00000
     46     -10.7247      2.00000
     47     -10.6464      2.00000
     48     -10.3047      2.00000
     49     -10.2076      2.00000
     50     -10.1429      2.00000
     51      -9.7862      2.00000
     52      -9.6875      2.00000
     53      -9.6156      2.00000
     54      -9.2326      2.00000
     55      -9.1219      2.00000
     56      -9.0503      2.00000
     57      -8.6052      2.00000
     58      -8.5326      2.00000
     59      -8.4637      2.00000
     60      -8.0237      2.00000
     61      -7.9430      2.00000
     62      -7.8632      2.00000
     63      -7.6089      2.00000
     64      -7.4520      2.00000
     65      -7.3864      2.00000
     66      -7.1728      2.00000
     67      -6.9770      2.00000
     68      -6.9101      2.00000
     69      -6.1479      2.00000
     70      -6.0903      2.00000
     71      -6.0697      2.00000
     72      -5.8428      2.00000
     73      -5.7559      2.00000
     74      -5.5349      2.00000
     75      -5.3728      2.00000
     76      -5.3048      2.00000
     77      -5.2919      2.00000
     78      -5.2394      2.00000
     79      -5.2003      2.00000
     80      -5.1705      2.00000
     81      -5.1106     -0.08664
     82      -4.8391      0.00000
     83      -4.6051      0.00000
     84      -4.4567      0.00000
     85      -4.2359      0.00000
     86      -3.9823      0.00000
     87      -3.7765      0.00000
     88      -3.4022      0.00000
     89      -3.3647      0.00000
     90      -2.9295      0.00000
     91      -2.8429      0.00000
     92      -2.6594      0.00000
     93      -2.5178      0.00000
     94      -2.3486      0.00000
     95      -2.1998      0.00000
     96      -2.1658      0.00000
     97      -2.0962      0.00000
     98      -1.9456      0.00000
     99      -1.8653      0.00000
    100      -1.6363      0.00000
    101      -1.6058      0.00000
    102      -1.4646      0.00000
    103      -1.3241      0.00000
    104      -1.2880      0.00000
    105      -1.1654      0.00000
    106      -1.0431      0.00000
    107      -1.0227      0.00000
    108      -0.8832      0.00000

 k-point     7 :       0.0000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.3120      2.00000
      2     -26.2437      2.00000
      3     -26.0141      2.00000
      4     -25.4266      2.00000
      5     -24.6307      2.00000
      6     -24.1589      2.00000
      7     -23.6365      2.00000
      8     -23.0644      2.00000
      9     -22.4744      2.00000
     10     -21.8756      2.00000
     11     -21.3980      2.00000
     12     -20.9481      2.00000
     13     -20.0195      2.00000
     14     -19.6972      2.00000
     15     -19.6340      2.00000
     16     -19.5193      2.00000
     17     -18.0910      2.00000
     18     -18.0529      2.00000
     19     -17.8590      2.00000
     20     -17.3521      2.00000
     21     -16.5100      2.00000
     22     -16.1133      2.00000
     23     -15.6331      2.00000
     24     -15.0508      2.00000
     25     -14.4455      2.00000
     26     -13.8754      2.00000
     27     -13.3770      2.00000
     28     -12.8974      2.00000
     29     -12.6821      2.00000
     30     -12.5398      2.00000
     31     -12.4205      2.00000
     32     -12.1874      2.00000
     33     -12.1857      2.00000
     34     -12.1334      2.00000
     35     -12.0660      2.00000
     36     -12.0065      2.00000
     37     -11.8913      2.00000
     38     -11.7689      2.00000
     39     -11.5852      2.00000
     40     -11.5064      2.00000
     41     -11.4138      2.00000
     42     -11.3006      2.00000
     43     -11.2154      2.00000
     44     -11.1882      2.00000
     45     -10.8136      2.00000
     46     -10.5803      2.00000
     47     -10.4185      2.00000
     48     -10.3197      2.00000
     49     -10.0746      2.00000
     50      -9.9370      2.00000
     51      -9.8040      2.00000
     52      -9.5493      2.00000
     53      -9.4147      2.00000
     54      -9.2545      2.00000
     55      -8.9804      2.00000
     56      -8.8433      2.00000
     57      -8.6216      2.00000
     58      -8.3975      2.00000
     59      -8.2542      2.00000
     60      -8.0335      2.00000
     61      -7.8007      2.00000
     62      -7.6579      2.00000
     63      -7.6264      2.00000
     64      -7.3143      2.00000
     65      -7.2011      2.00000
     66      -7.1784      2.00000
     67      -6.8426      2.00000
     68      -6.7189      2.00000
     69      -6.1438      2.00000
     70      -5.9955      2.00000
     71      -5.7957      2.00000
     72      -5.7784      2.00000
     73      -5.6434      2.00000
     74      -5.4133      2.00000
     75      -5.3545      2.00000
     76      -5.2914      2.00000
     77      -5.2816      2.00000
     78      -5.2130      2.00000
     79      -5.1978      2.00000
     80      -5.1204      1.92865
     81      -5.1025      0.00000
     82      -4.8682      0.00000
     83      -4.6604      0.00000
     84      -4.2680      0.00000
     85      -4.0037      0.00000
     86      -3.9575      0.00000
     87      -3.7718      0.00000
     88      -3.5537      0.00000
     89      -3.5376      0.00000
     90      -3.4630      0.00000
     91      -3.3808      0.00000
     92      -3.2461      0.00000
     93      -3.1433      0.00000
     94      -2.9784      0.00000
     95      -2.9653      0.00000
     96      -2.7494      0.00000
     97      -2.6826      0.00000
     98      -2.5129      0.00000
     99      -2.3973      0.00000
    100      -2.1863      0.00000
    101      -2.1483      0.00000
    102      -2.0629      0.00000
    103      -1.8650      0.00000
    104      -1.7327      0.00000
    105      -1.6750      0.00000
    106      -1.5593      0.00000
    107      -1.3778      0.00000
    108      -1.1636      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.2964      2.00000
      2     -26.2389      2.00000
      3     -26.0060      2.00000
      4     -25.4182      2.00000
      5     -24.6213      2.00000
      6     -24.1500      2.00000
      7     -23.6276      2.00000
      8     -23.0555      2.00000
      9     -22.4654      2.00000
     10     -21.8665      2.00000
     11     -21.3890      2.00000
     12     -20.9396      2.00000
     13     -20.0097      2.00000
     14     -19.6835      2.00000
     15     -19.6313      2.00000
     16     -19.5136      2.00000
     17     -18.0684      2.00000
     18     -18.0313      2.00000
     19     -17.8372      2.00000
     20     -17.3300      2.00000
     21     -16.4862      2.00000
     22     -16.0897      2.00000
     23     -15.6096      2.00000
     24     -15.0275      2.00000
     25     -14.4219      2.00000
     26     -13.8518      2.00000
     27     -13.3536      2.00000
     28     -12.8740      2.00000
     29     -12.6563      2.00000
     30     -12.5348      2.00000
     31     -12.4411      2.00000
     32     -12.4017      2.00000
     33     -12.2055      2.00000
     34     -12.1374      2.00000
     35     -12.0902      2.00000
     36     -12.0419      2.00000
     37     -11.9184      2.00000
     38     -11.8591      2.00000
     39     -11.5774      2.00000
     40     -11.4819      2.00000
     41     -11.3923      2.00000
     42     -11.3202      2.00000
     43     -11.2959      2.00000
     44     -11.1946      2.00000
     45     -10.8058      2.00000
     46     -10.5977      2.00000
     47     -10.5466      2.00000
     48     -10.3141      2.00000
     49     -10.0939      2.00000
     50     -10.0506      2.00000
     51      -9.7980      2.00000
     52      -9.5702      2.00000
     53      -9.5274      2.00000
     54      -9.2473      2.00000
     55      -9.0010      2.00000
     56      -8.9583      2.00000
     57      -8.6154      2.00000
     58      -8.4164      2.00000
     59      -8.3701      2.00000
     60      -8.0281      2.00000
     61      -7.8191      2.00000
     62      -7.7770      2.00000
     63      -7.6197      2.00000
     64      -7.3369      2.00000
     65      -7.2927      2.00000
     66      -7.1909      2.00000
     67      -6.8653      2.00000
     68      -6.8241      2.00000
     69      -6.1251      2.00000
     70      -6.0107      2.00000
     71      -5.9286      2.00000
     72      -5.7819      2.00000
     73      -5.7020      2.00000
     74      -5.4898      2.00000
     75      -5.3020      2.00000
     76      -5.2843      2.00000
     77      -5.2524      2.00000
     78      -5.2413      2.00000
     79      -5.1533      2.00000
     80      -5.1209      1.97306
     81      -5.1168     -0.06119
     82      -4.8268      0.00000
     83      -4.6066      0.00000
     84      -4.2647      0.00000
     85      -4.1476      0.00000
     86      -4.0019      0.00000
     87      -3.9398      0.00000
     88      -3.7099      0.00000
     89      -3.4117      0.00000
     90      -3.3731      0.00000
     91      -3.1276      0.00000
     92      -2.9799      0.00000
     93      -2.8688      0.00000
     94      -2.7899      0.00000
     95      -2.6238      0.00000
     96      -2.5896      0.00000
     97      -2.5169      0.00000
     98      -2.3716      0.00000
     99      -2.2501      0.00000
    100      -2.1231      0.00000
    101      -2.0672      0.00000
    102      -2.0404      0.00000
    103      -1.7163      0.00000
    104      -1.6430      0.00000
    105      -1.5367      0.00000
    106      -1.4864      0.00000
    107      -1.2599      0.00000
    108      -1.0559      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.2671      2.00000
      2     -26.2350      2.00000
      3     -25.9927      2.00000
      4     -25.4046      2.00000
      5     -24.6061      2.00000
      6     -24.1355      2.00000
      7     -23.6131      2.00000
      8     -23.0410      2.00000
      9     -22.4508      2.00000
     10     -21.8517      2.00000
     11     -21.3744      2.00000
     12     -20.9256      2.00000
     13     -19.9937      2.00000
     14     -19.6568      2.00000
     15     -19.6312      2.00000
     16     -19.5046      2.00000
     17     -18.0313      2.00000
     18     -17.9957      2.00000
     19     -17.8013      2.00000
     20     -17.2934      2.00000
     21     -16.4469      2.00000
     22     -16.0510      2.00000
     23     -15.5711      2.00000
     24     -14.9893      2.00000
     25     -14.3832      2.00000
     26     -13.8130      2.00000
     27     -13.3151      2.00000
     28     -12.8359      2.00000
     29     -12.6837      2.00000
     30     -12.6312      2.00000
     31     -12.5231      2.00000
     32     -12.4928      2.00000
     33     -12.2848      2.00000
     34     -12.2639      2.00000
     35     -12.1310      2.00000
     36     -12.0026      2.00000
     37     -11.9772      2.00000
     38     -11.9179      2.00000
     39     -11.5634      2.00000
     40     -11.4455      2.00000
     41     -11.4406      2.00000
     42     -11.3717      2.00000
     43     -11.3575      2.00000
     44     -11.1607      2.00000
     45     -10.7987      2.00000
     46     -10.7249      2.00000
     47     -10.6458      2.00000
     48     -10.3059      2.00000
     49     -10.2077      2.00000
     50     -10.1438      2.00000
     51      -9.7862      2.00000
     52      -9.6860      2.00000
     53      -9.6156      2.00000
     54      -9.2329      2.00000
     55      -9.1209      2.00000
     56      -9.0505      2.00000
     57      -8.6055      2.00000
     58      -8.5321      2.00000
     59      -8.4637      2.00000
     60      -8.0244      2.00000
     61      -7.9425      2.00000
     62      -7.8634      2.00000
     63      -7.6095      2.00000
     64      -7.4507      2.00000
     65      -7.3877      2.00000
     66      -7.1726      2.00000
     67      -6.9753      2.00000
     68      -6.9098      2.00000
     69      -6.1421      2.00000
     70      -6.0917      2.00000
     71      -6.0729      2.00000
     72      -5.8562      2.00000
     73      -5.7467      2.00000
     74      -5.5412      2.00000
     75      -5.3586      2.00000
     76      -5.3039      2.00000
     77      -5.2926      2.00000
     78      -5.2391      2.00000
     79      -5.1959      2.00000
     80      -5.1791      2.00000
     81      -5.1168      0.81492
     82      -4.8376      0.00000
     83      -4.5907      0.00000
     84      -4.4798      0.00000
     85      -4.2290      0.00000
     86      -3.9847      0.00000
     87      -3.7786      0.00000
     88      -3.3868      0.00000
     89      -3.2733      0.00000
     90      -3.0622      0.00000
     91      -2.8801      0.00000
     92      -2.6480      0.00000
     93      -2.4697      0.00000
     94      -2.3641      0.00000
     95      -2.1704      0.00000
     96      -2.0907      0.00000
     97      -2.0540      0.00000
     98      -1.8946      0.00000
     99      -1.8530      0.00000
    100      -1.7638      0.00000
    101      -1.5987      0.00000
    102      -1.5696      0.00000
    103      -1.3849      0.00000
    104      -1.3312      0.00000
    105      -1.2234      0.00000
    106      -1.0566      0.00000
    107      -0.9964      0.00000
    108      -0.9597      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
 10.542  14.026   0.001  -0.002  -0.000  -0.006   0.010   0.000
 14.026  18.662   0.002  -0.002   0.000  -0.008   0.013   0.000
  0.001   0.002  -4.617   0.013  -0.000   9.027  -0.020   0.000
 -0.002  -0.002   0.013  -4.640   0.000  -0.020   9.063  -0.000
 -0.000   0.000  -0.000   0.000  -4.611   0.000  -0.000   9.019
 -0.006  -0.008   9.027  -0.020   0.000 -19.802   0.030  -0.000
  0.010   0.013  -0.020   9.063  -0.000   0.030 -19.857   0.000
  0.000   0.000   0.000  -0.000   9.019  -0.000   0.000 -19.790
 total augmentation occupancy for first ion, spin component:           1
  8.659  -3.902   0.499  -1.075   0.000   0.092  -0.201   0.000
 -3.902   1.880  -0.309   0.656   0.000  -0.055   0.122   0.000
  0.499  -0.309   1.410  -0.408   0.000   0.102  -0.064   0.000
 -1.075   0.656  -0.408   2.130   0.000  -0.064   0.219   0.000
  0.000   0.000   0.000   0.000   1.223   0.000   0.000   0.074
  0.092  -0.055   0.102  -0.064   0.000   0.009  -0.009   0.000
 -0.201   0.122  -0.064   0.219   0.000  -0.009   0.026   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.005


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


    CHARGE:  cpu time      2.5687: real time      2.5868
    FORLOC:  cpu time      0.2567: real time      0.2584
    FORNL :  cpu time      8.8521: real time      8.9235
    STRESS:  cpu time     46.0516: real time     46.4256
    FORCOR:  cpu time      1.1563: real time      1.1620
    FORHAR:  cpu time      0.5046: real time      0.5079
    MIXING:  cpu time      0.1163: real time      0.1169
    OFIELD:  cpu time      0.0001: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -2.86368

 E6    (eV) :    -2.1332
 E8    (eV) :    -0.7305
 % E8        : 25.51
    FORVDW:  cpu time      0.1637: real time      0.1645

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    47.36586    47.36586    47.36586
  Ewald  137605.58616138255.12111************     0.00000 -1817.25409    -0.00000
  Hartree140214.39300140276.96018************     0.00000  -545.87980    -0.00000
  E(xc)    -625.24734  -621.10892  -606.01493    -0.00000    -8.48732    -0.00000
  Local  ************************275380.71542    -0.00000  2157.87104     0.00000
  n-local  -220.40969  -234.59257  -292.90615     0.01014    32.42988     0.00193
  augment     8.60213     8.58981     8.46615     0.00000     0.04057     0.00000
  Kinetic  2796.97278  2716.56238  2395.90394    -0.03243   178.02222    -0.00792
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.73756    -3.52922    -2.85093     0.00000    -0.12087    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.50084     2.11328     6.90020     0.00000    -3.37835     0.00000
  in kB      -0.33347     1.40707     4.59433     0.00000    -2.24940     0.00000
  external pressure =        1.89 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2406.30
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-25.654843372 57.476935742     0.000000000  0.000000000  0.017398283

  length of vectors
     4.018630062 10.417847981 62.942585987     0.248841019  0.105117000  0.017398283


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.100E-13 0.381E+02 -.890E+03   -.304E-14 -.401E+02 0.895E+03   -.531E-19 0.187E+01 -.325E+01   -.338E-14 -.123E-01 0.357E-01
   -.346E-14 0.567E+02 -.371E+03   0.173E-14 -.587E+02 0.376E+03   0.796E-20 0.213E+01 -.454E+01   0.156E-13 -.593E-02 0.277E-01
   0.486E-13 0.775E+02 -.755E+03   -.901E-15 -.789E+02 0.759E+03   -.127E-19 0.150E+01 -.332E+01   -.253E-13 -.252E-01 0.120E-01
   0.412E-13 0.569E+02 -.241E+03   0.168E-14 -.589E+02 0.246E+03   0.252E-21 0.214E+01 -.459E+01   -.333E-14 0.214E-02 0.229E-01
   -.505E-14 0.584E+02 0.138E+03   0.129E-14 -.604E+02 -.133E+03   -.775E-20 0.218E+01 -.466E+01   0.873E-14 0.782E-02 0.360E-01
   0.341E-13 0.537E+02 0.113E+02   0.322E-14 -.557E+02 -.636E+01   -.123E-19 0.213E+01 -.455E+01   -.128E-13 -.746E-02 0.271E-01
   0.698E-14 0.427E+02 0.390E+03   0.445E-14 -.448E+02 -.385E+03   0.577E-20 0.204E+01 -.413E+01   0.173E-13 -.717E-02 -.678E-02
   -.544E-14 0.537E+02 -.116E+03   0.673E-14 -.557E+02 0.121E+03   -.444E-20 0.216E+01 -.461E+01   0.615E-14 0.205E-02 0.221E-01
   0.345E-13 0.564E+02 0.257E+03   0.177E-14 -.585E+02 -.252E+03   -.133E-19 0.224E+01 -.477E+01   -.532E-14 0.125E-01 0.155E-01
   -.132E-13 0.787E+02 0.627E+03   0.251E-14 -.807E+02 -.620E+03   0.238E-19 0.177E+01 -.510E+01   0.635E-14 0.262E-01 -.442E-01
   -.439E-14 0.544E+02 -.611E+03   0.521E-14 -.565E+02 0.616E+03   0.693E-20 0.225E+01 -.487E+01   -.142E-15 0.147E-01 0.144E-01
   0.331E-13 0.495E+02 -.496E+03   0.710E-14 -.516E+02 0.501E+03   -.923E-20 0.219E+01 -.464E+01   -.201E-13 0.314E-02 0.323E-01
   0.390E-13 0.330E+02 0.709E+03   0.684E-15 -.358E+02 -.703E+03   -.330E-21 0.217E+01 -.493E+01   -.161E-13 -.176E-01 -.165E-02
   0.490E-13 0.629E+02 0.530E+03   0.701E-14 -.648E+02 -.525E+03   -.265E-21 0.189E+01 -.446E+01   0.199E-14 -.383E-01 0.464E-01
   0.120E-14 0.891E+02 -.102E+04   0.211E-14 -.909E+02 0.103E+04   0.210E-21 0.123E+01 -.284E+01   -.136E-13 -.586E-02 0.300E-01
   0.498E-13 0.246E+02 -.967E+03   0.979E-15 -.270E+02 0.972E+03   -.402E-19 0.202E+01 -.340E+01   -.342E-13 0.416E-01 0.269E-01
   0.614E-14 0.138E+02 0.994E+02   -.362E-15 -.160E+02 -.945E+02   0.152E-20 0.246E+01 -.543E+01   -.129E-14 -.118E-01 0.209E-01
   -.574E-16 0.985E+01 -.256E+03   -.103E-14 -.120E+02 0.261E+03   -.545E-20 0.244E+01 -.539E+01   0.193E-14 -.722E-03 0.641E-02
   0.714E-14 0.143E+02 -.921E+02   -.302E-15 -.165E+02 0.970E+02   0.447E-21 0.245E+01 -.543E+01   -.473E-16 -.737E-04 0.513E-02
   0.167E-15 0.139E+02 0.248E+01   0.331E-15 -.162E+02 0.249E+01   -.648E-21 0.246E+01 -.543E+01   0.195E-14 0.271E-03 0.798E-02
   0.693E-14 0.110E+02 0.152E+03   -.223E-15 -.133E+02 -.147E+03   -.929E-22 0.247E+01 -.549E+01   -.330E-14 -.260E-02 0.161E-02
   0.975E-14 0.854E+01 -.269E+03   0.530E-15 -.107E+02 0.274E+03   -.661E-20 0.245E+01 -.538E+01   -.318E-14 0.134E-01 0.476E-02
   -.251E-16 0.138E+02 -.125E+03   -.567E-15 -.160E+02 0.130E+03   0.929E-22 0.246E+01 -.543E+01   0.474E-14 -.226E-02 0.776E-02
   0.624E-14 0.131E+02 -.294E+02   -.148E-15 -.154E+02 0.344E+02   0.656E-21 0.246E+01 -.543E+01   -.261E-14 -.106E-02 0.659E-02
   0.265E-15 0.119E+02 0.649E+02   0.584E-15 -.141E+02 -.600E+02   -.346E-21 0.245E+01 -.542E+01   0.199E-14 -.156E-02 0.227E-02
   0.590E-15 0.140E+02 -.183E+03   0.756E-15 -.163E+02 0.188E+03   0.174E-21 0.246E+01 -.545E+01   0.245E-14 0.546E-02 -.564E-04
   0.795E-14 0.110E+02 -.155E+03   0.944E-15 -.133E+02 0.160E+03   0.278E-22 0.246E+01 -.543E+01   -.871E-15 0.192E-02 0.907E-02
   0.528E-16 0.131E+02 -.607E+02   0.101E-14 -.154E+02 0.657E+02   -.173E-22 0.246E+01 -.543E+01   0.298E-14 0.964E-03 0.585E-02
   -.177E-16 0.173E+02 0.127E+03   -.957E-15 -.197E+02 -.122E+03   -.540E-21 0.247E+01 -.546E+01   0.655E-15 0.820E-02 0.188E-02
   0.881E-15 0.271E+02 -.272E+03   0.783E-15 -.292E+02 0.277E+03   -.139E-19 0.241E+01 -.536E+01   -.449E-15 -.659E-02 0.139E-01
   0.535E-14 0.257E+02 -.228E+03   0.885E-15 -.278E+02 0.233E+03   0.110E-20 0.241E+01 -.538E+01   -.119E-14 -.978E-02 0.325E-02
   0.731E-14 0.138E+02 0.332E+02   0.714E-15 -.161E+02 -.282E+02   -.212E-22 0.246E+01 -.544E+01   -.104E-14 0.249E-02 0.499E-02
   -.158E-14 -.643E+02 -.657E+03   -.117E-13 0.804E+02 0.620E+03   0.117E-18 -.156E+02 0.365E+02   -.214E-13 -.184E-01 0.464E-01
   0.748E-13 -.433E+02 -.480E+03   0.127E-14 0.596E+02 0.444E+03   -.179E-19 -.160E+02 0.365E+02   -.635E-13 -.148E-01 0.175E-01
   0.680E-13 -.604E+02 -.167E+03   -.108E-13 0.765E+02 0.131E+03   0.227E-19 -.157E+02 0.362E+02   -.611E-13 -.250E-03 0.365E-01
   0.669E-13 -.586E+02 0.470E+03   -.108E-13 0.747E+02 -.506E+03   -.617E-20 -.157E+02 0.363E+02   -.352E-13 -.181E-01 0.414E-01
   0.689E-13 -.551E+02 0.151E+03   -.497E-14 0.711E+02 -.187E+03   0.224E-19 -.157E+02 0.361E+02   -.291E-13 0.559E-02 0.299E-01
   -.406E-14 -.550E+02 -.778E+01   0.716E-14 0.710E+02 -.281E+02   -.224E-19 -.157E+02 0.362E+02   -.925E-14 -.447E-02 0.342E-01
   0.766E-15 -.330E+02 -.889E+03   -.734E-14 0.492E+02 0.852E+03   -.127E-18 -.153E+02 0.351E+02   -.366E-13 0.181E-01 -.344E-02
   -.820E-14 -.592E+02 0.307E+03   -.129E-15 0.753E+02 -.343E+03   -.200E-19 -.158E+02 0.362E+02   -.280E-13 -.123E-03 0.241E-01
   0.649E-13 -.568E+02 0.768E+03   -.467E-15 0.728E+02 -.804E+03   0.820E-20 -.157E+02 0.358E+02   -.383E-13 0.143E-01 0.127E-01
   -.354E-14 -.491E+02 0.626E+03   -.885E-14 0.650E+02 -.661E+03   -.235E-19 -.156E+02 0.360E+02   -.209E-14 0.262E-01 0.463E-01
   0.754E-13 -.367E+02 0.112E+04   -.478E-15 0.525E+02 -.116E+04   -.227E-20 -.152E+02 0.378E+02   -.796E-14 0.104E+00 -.151E+00
   -.289E-14 -.888E+02 0.954E+03   -.580E-14 0.106E+03 -.991E+03   0.558E-19 -.167E+02 0.372E+02   0.772E-14 -.354E-01 -.286E-01
   0.656E-13 -.101E+03 0.127E+04   0.350E-14 0.120E+03 -.131E+04   0.677E-20 -.176E+02 0.389E+02   -.344E-13 -.339E-01 -.361E-01
   -.298E-14 -.222E+02 0.121E+04   0.106E-13 0.375E+02 -.125E+04   0.884E-22 -.146E+02 0.383E+02   0.163E-14 0.136E+00 -.641E-01
   -.130E-14 -.587E+02 -.316E+03   -.109E-13 0.747E+02 0.281E+03   -.115E-20 -.157E+02 0.360E+02   -.263E-13 0.113E-01 0.266E-01
   0.787E-13 -.849E+02 -.780E+03   -.108E-13 0.101E+03 0.744E+03   -.185E-18 -.152E+02 0.362E+02   -.576E-13 0.312E-01 0.423E-01
 -----------------------------------------------------------------------------------------------
   0.894E-12 0.191E+03 -.426E+03   -.149E-13 -.199E-12 -.182E-11   -.305E-18 -.181E+03 0.430E+03   -.517E-12 0.208E+00 0.473E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -15.84990     35.51000         0.000000     -0.395195      0.765935
      0.00000    -14.11917     31.63250         0.000000     -0.099738      0.283084
      2.00932    -12.81275     34.54063        -0.000000     -0.165496      0.538273
      2.00932    -11.08203     30.66313        -0.000000     -0.091429      0.273174
      0.00000    -12.38845     27.75500         0.000000     -0.084781      0.249555
      2.00932     -5.00775     28.72438        -0.000000     -0.097842      0.288750
      0.00000     -6.31417     25.81625         0.000000     -0.226892      0.550804
      0.00000     -8.04489     29.69375        -0.000000     -0.094088      0.279252
      2.00932     -9.35131     26.78563         0.000000     -0.073334      0.224153
      0.00000    -10.65773     23.87750        -0.000000     -0.448050      1.104414
      0.00000     -9.77561     33.57125        -0.000000     -0.073730      0.241195
      2.00932     -6.73847     32.60188        -0.000000     -0.095100      0.268327
      2.00932     -7.62058     22.90813        -0.000000     -0.893507      1.840025
      2.00932     -3.27702     24.84688         0.000000     -0.275665      0.719501
      0.00000    -11.50633     37.44875        -0.000000     -0.823518      2.026292
      2.00932     -8.46919     36.47938        -0.000000     -0.519645      0.745490
      2.00932     -3.72228     25.84444        -0.000000     -0.058216     -0.597207
      0.00000    -16.29516     36.50756        -0.000000      0.074260     -0.602215
      2.00932    -11.52729     31.66069         0.000000      0.002339     -0.573298
      0.00000    -12.83371     28.75256        -0.000000     -0.019622     -0.556768
      2.00932     -8.06585     23.90569        -0.000000     -0.008903     -0.362362
      2.00932     -8.91445     37.47694        -0.000000      0.059397     -0.526802
      0.00000    -14.56443     32.63006         0.000000     -0.008752     -0.578520
      2.00932     -5.45301     29.72194        -0.000000     -0.014520     -0.562889
      0.00000     -6.75943     26.81381        -0.000000      0.027474     -0.564254
      0.00000    -10.22087     34.56881        -0.000000     -0.057947     -0.414049
      2.00932     -7.18373     33.59944        -0.000000     -0.035301     -0.527338
      0.00000     -8.49015     30.69131        -0.000000     -0.017555     -0.535679
      0.00000    -11.10299     24.87506        -0.000000     -0.119879     -0.493159
      0.00000    -11.95160     38.44631        -0.000000      0.061650     -0.627080
      2.00932    -13.25802     35.53819        -0.000000      0.070602     -0.633164
      2.00932     -9.79657     27.78319         0.000000     -0.013677     -0.527445
      0.00000    -15.37712     34.45080        -0.000000      0.266470      0.092565
      2.00932    -12.33998     33.48143        -0.000000      0.041392      0.312627
      2.00932     -6.26569     31.54268        -0.000000      0.115317      0.277657
      2.00932     -4.53497     27.66518         0.000000      0.118628      0.288667
      2.00932    -10.60926     29.60393         0.000000      0.101948      0.276700
      0.00000    -13.64640     30.57330        -0.000000      0.111204      0.281165
      0.00000    -11.03356     36.38955        -0.000000      0.709333     -1.154659
      0.00000     -7.57211     28.63455        -0.000000      0.092723      0.283511
      2.00932     -8.87853     25.72643        -0.000000      0.085449      0.232728
      0.00000    -11.91568     26.69580        -0.000000      0.133957      0.270012
      2.00932     -2.80425     23.78767         0.000000      0.457029     -0.391167
      0.00000     -5.84139     24.75705        -0.000000      0.230888     -0.202751
      2.00932     -7.14781     21.84892        -0.000000      0.917854     -1.686624
      0.00000    -10.18495     22.81830         0.000000      0.639545     -0.863659
      0.00000     -9.30284     32.51205         0.000000      0.111948      0.253457
      2.00932     -7.99642     35.42018        -0.000000      0.382978      0.013774
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     10.564807      4.718231


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -316.40109349 eV

  energy  without entropy=     -316.40109349  energy(sigma->0) =     -316.40109349
 


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


    POTLOK:  cpu time      1.0099: real time      1.0153


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


 writing wavefunctions
     LOOP+:  cpu time   2004.9169: real time   2021.4327
 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -5.116810;  160.000000 electrons
         Band energy:-0.204428E+04;  BLOECHL correction:   -0.000725

 total amount of memory used by VASP MPI-rank0   446268. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      92112. kBytes
   fftplans  :      65879. kBytes
   grid      :     114432. kBytes
   one-center:         36. kBytes
   wavefun   :     143809. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2071.231
                            User time (sec):     2001.854
                          System time (sec):       69.377
                         Elapsed time (sec):     2088.821
  
                   Maximum memory used (kb):      955016.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       426256
                          Major page faults:           98
                 Voluntary context switches:         1340
