 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  18:34:29
 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 = 0.02
   PREC = Accurate
   ISMEAR = 0
   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  0.646-  18 1.09  39 1.16
   2  0.000  0.000  0.565-  23 1.09  47 1.16
   3  0.500  0.500  0.626-  31 1.09  34 1.16
   4  0.500  0.500  0.545-  19 1.09  37 1.16
   5  0.000  0.000  0.485-  20 1.09  40 1.16
   6  0.500  0.500  0.505-  24 1.09  36 1.16
   7  0.000  0.000  0.444-  25 1.09  42 1.16
   8  0.000  0.000  0.525-  28 1.09  38 1.16
   9  0.500  0.500  0.465-  32 1.09  41 1.16
  10  0.000  0.000  0.404-  29 1.09  44 1.16
  11  0.000  0.000  0.606-  26 1.09  33 1.16
  12  0.500  0.500  0.585-  27 1.09  35 1.16
  13  0.500  0.500  0.384-  21 1.09  45 1.16
  14  0.500  0.500  0.424-  17 1.09  43 1.16
  15  0.000  0.000  0.364-  30 1.09  46 1.16
  16  0.500  0.500  0.666-  22 1.09  48 1.16
  17  0.500  0.500  0.435-  14 1.09
  18  0.000  0.000  0.656-   1 1.09
  19  0.500  0.500  0.556-   4 1.09
  20  0.000  0.000  0.495-   5 1.09
  21  0.500  0.500  0.394-  13 1.09
  22  0.500  0.500  0.676-  16 1.09
  23  0.000  0.000  0.576-   2 1.09
  24  0.500  0.500  0.515-   6 1.09
  25  0.000  0.000  0.455-   7 1.09
  26  0.000  0.000  0.616-  11 1.09
  27  0.500  0.500  0.596-  12 1.09
  28  0.000  0.000  0.535-   8 1.09
  29  0.000  0.000  0.415-  10 1.09
  30  0.000  0.000  0.374-  15 1.09
  31  0.500  0.500  0.636-   3 1.09
  32  0.500  0.500  0.475-   9 1.09
  33  0.000  0.000  0.595-  11 1.16
  34  0.500  0.500  0.615-   3 1.16
  35  0.500  0.500  0.574-  12 1.16
  36  0.500  0.500  0.494-   6 1.16
  37  0.500  0.500  0.534-   4 1.16
  38  0.000  0.000  0.514-   8 1.16
  39  0.000  0.000  0.635-   1 1.16
  40  0.000  0.000  0.474-   5 1.16
  41  0.500  0.500  0.454-   9 1.16
  42  0.000  0.000  0.433-   7 1.16
  43  0.500  0.500  0.413-  14 1.16
  44  0.000  0.000  0.393-  10 1.16
  45  0.500  0.500  0.373-  13 1.16
  46  0.000  0.000  0.353-  15 1.16
  47  0.000  0.000  0.554-   2 1.16
  48  0.500  0.500  0.655-  16 1.16
 
  LATTYP: Found a triclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     1.0650974266
 C/A-ratio  =    10.5866119606
 COS(alpha) =     0.0080872856
 COS(beta)  =     0.0558366693
 COS(gamma) =     0.4436058200
  
  Lattice vectors:
  
 A1 = (  -5.8463490832,   0.0000000000,   0.0000000000)
 A2 = (  -2.7623029939,   5.5807128916,   0.0000000000)
 A3 = (  -3.4559006020,  -1.1520705998, -61.7857308708)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    2015.8704

  direct lattice vectors                    reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -76.595912855-37.912919641 61.785730871     0.000000000  0.000000000  0.016184967

  length of vectors
     5.846349083  6.376181981105.459944439     0.248841019  0.210234001  0.016184967

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.645810108
     0.000000000  0.000000000  0.565282415
     0.500000000  0.500000000  0.625678185
     0.500000000  0.500000000  0.545150492
     0.000000000  0.000000000  0.484754722
     0.500000000  0.500000000  0.504886645
     0.000000000  0.000000000  0.444490875
     0.000000000  0.000000000  0.525018568
     0.500000000  0.500000000  0.464622798
     0.000000000  0.000000000  0.404227028
     0.000000000  0.000000000  0.605546262
     0.500000000  0.500000000  0.585414338
     0.500000000  0.500000000  0.384095105
     0.500000000  0.500000000  0.424358952
     0.000000000  0.000000000  0.363963182
     0.500000000  0.500000000  0.665942032
     0.500000000  0.500000000  0.434717585
     0.000000000  0.000000000  0.656168742
     0.500000000  0.500000000  0.555509125
     0.000000000  0.000000000  0.495113355
     0.500000000  0.500000000  0.394453738
     0.500000000  0.500000000  0.676300665
     0.000000000  0.000000000  0.575641048
     0.500000000  0.500000000  0.515245278
     0.000000000  0.000000000  0.454849508
     0.000000000  0.000000000  0.615904895
     0.500000000  0.500000000  0.595772972
     0.000000000  0.000000000  0.535377202
     0.000000000  0.000000000  0.414585662
     0.000000000  0.000000000  0.374321815
     0.500000000  0.500000000  0.636036818
     0.500000000  0.500000000  0.474981432
     0.000000000  0.000000000  0.594547557
     0.500000000  0.500000000  0.614679481
     0.500000000  0.500000000  0.574415634
     0.500000000  0.500000000  0.493887941
     0.500000000  0.500000000  0.534151787
     0.000000000  0.000000000  0.514019864
     0.000000000  0.000000000  0.634811404
     0.000000000  0.000000000  0.473756017
     0.500000000  0.500000000  0.453624094
     0.000000000  0.000000000  0.433492171
     0.500000000  0.500000000  0.413360247
     0.000000000  0.000000000  0.393228324
     0.500000000  0.500000000  0.373096401
     0.000000000  0.000000000  0.352964477
     0.000000000  0.000000000  0.554283711
     0.500000000  0.500000000  0.654943327

  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)
     0.034209384 -0.018904989  0.030808985     0.200000000 -0.000000000  0.000000000
     0.000000000  0.035837715  0.021990715     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.016184967     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.016184967

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     13 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      2.000000
  0.400000  0.200000  0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
 -0.200000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000 -0.000000      2.000000
  0.400000  0.400000 -0.000000      2.000000
 -0.400000  0.400000  0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.034209 -0.018905  0.030809      2.000000
  0.068419 -0.037810  0.061618      2.000000
  0.000000  0.035838  0.021991      2.000000
  0.034209  0.016933  0.052800      2.000000
  0.068419 -0.001972  0.083609      2.000000
 -0.068419  0.073648 -0.039627      2.000000
 -0.034209  0.054743 -0.008818      2.000000
  0.000000  0.071675  0.043981      2.000000
  0.034209  0.052770  0.074790      2.000000
  0.068419  0.033865  0.105599      2.000000
 -0.068419  0.109485 -0.017637      2.000000
 -0.034209  0.090580  0.013172      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     13   k-points in BZ     NKDIM =     13   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=  24810
   dimension x,y,z NGX =    60 NGY =   64 NGZ = 1050
   dimension x,y,z NGXF=   120 NGYF=  128 NGZF= 2100
   support grid    NGXF=   120 NGYF=  128 NGZF= 2100
   ions per type =              16  16  16
   NGX,Y,Z   is equivalent  to a cutoff of  17.06, 16.69, 16.55 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.12, 33.37, 33.10 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.  14.30 15.60257.97*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=  -0.781E-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 =     0;   SIGMA  =   0.02  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.               =      42.00       283.41
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.703548  1.329514  6.734616  0.494980
  Thomas-Fermi vector in A             =   1.788549
 
 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)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     2015.87
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -76.595912855-37.912919641 61.785730871     0.000000000  0.000000000  0.016184967

  length of vectors
     5.846349083  6.376181981105.459944439     0.248841019  0.210234001  0.016184967


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2015.87
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -76.595912855-37.912919641 61.785730871     0.000000000  0.000000000  0.016184967

  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
   0.03420938 -0.01890499  0.03080898       0.080
   0.06841877 -0.03780998  0.06161797       0.080
   0.00000000  0.03583772  0.02199072       0.080
   0.03420938  0.01693273  0.05279970       0.080
   0.06841877 -0.00197226  0.08360869       0.080
  -0.06841877  0.07364769 -0.03962725       0.080
  -0.03420938  0.05474270 -0.00881827       0.080
   0.00000000  0.07167543  0.04398143       0.080
   0.03420938  0.05277044  0.07479042       0.080
   0.06841877  0.03386545  0.10559940       0.080
  -0.06841877  0.10948541 -0.01763654       0.080
  -0.03420938  0.09058042  0.01317245       0.080
 
 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       0.080
   0.40000000  0.20000000  0.00000000       0.080
  -0.40000000  0.20000000  0.00000000       0.080
  -0.20000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000 -0.00000000       0.080
   0.40000000  0.40000000 -0.00000000       0.080
  -0.40000000  0.40000000  0.00000000       0.080
  -0.20000000  0.40000000  0.00000000       0.080
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.64581011
   0.00000000  0.00000000  0.56528241
   0.50000000  0.50000000  0.62567818
   0.50000000  0.50000000  0.54515049
   0.00000000  0.00000000  0.48475472
   0.50000000  0.50000000  0.50488665
   0.00000000  0.00000000  0.44449088
   0.00000000  0.00000000  0.52501857
   0.50000000  0.50000000  0.46462280
   0.00000000  0.00000000  0.40422703
   0.00000000  0.00000000  0.60554626
   0.50000000  0.50000000  0.58541434
   0.50000000  0.50000000  0.38409511
   0.50000000  0.50000000  0.42435895
   0.00000000  0.00000000  0.36396318
   0.50000000  0.50000000  0.66594203
   0.50000000  0.50000000  0.43471759
   0.00000000  0.00000000  0.65616874
   0.50000000  0.50000000  0.55550912
   0.00000000  0.00000000  0.49511335
   0.50000000  0.50000000  0.39445374
   0.50000000  0.50000000  0.67630066
   0.00000000  0.00000000  0.57564105
   0.50000000  0.50000000  0.51524528
   0.00000000  0.00000000  0.45484951
   0.00000000  0.00000000  0.61590489
   0.50000000  0.50000000  0.59577297
   0.00000000  0.00000000  0.53537720
   0.00000000  0.00000000  0.41458566
   0.00000000  0.00000000  0.37432182
   0.50000000  0.50000000  0.63603682
   0.50000000  0.50000000  0.47498143
   0.00000000  0.00000000  0.59454756
   0.50000000  0.50000000  0.61467948
   0.50000000  0.50000000  0.57441563
   0.50000000  0.50000000  0.49388794
   0.50000000  0.50000000  0.53415179
   0.00000000  0.00000000  0.51401986
   0.00000000  0.00000000  0.63481140
   0.00000000  0.00000000  0.47375602
   0.50000000  0.50000000  0.45362409
   0.00000000  0.00000000  0.43349217
   0.50000000  0.50000000  0.41336025
   0.00000000  0.00000000  0.39322832
   0.50000000  0.50000000  0.37309640
   0.00000000  0.00000000  0.35296448
   0.00000000  0.00000000  0.55428371
   0.50000000  0.50000000  0.65494333
 
 position of ions in cartesian coordinates  (Angst):
 -49.46641477-24.48454674 39.90184954
 -43.29832260-21.43150677 34.92638716
 -43.45919414-20.93093030 38.65798395
 -37.29110197-17.87789034 33.68252156
 -37.13023042-18.37846681 29.95092477
 -34.20705588-16.35137035 31.19479037
 -34.04618433-16.85194683 27.46319358
 -40.21427651-19.90498679 32.43865597
 -31.12300979-14.82485037 28.70705918
 -30.96213824-15.32542684 24.97546239
 -46.38236869-22.95802676 37.41411835
 -40.37514805-19.40441032 36.17025275
 -24.95491761-11.77181041 23.73159679
 -28.03896370-13.29833039 26.21932798
 -27.87809215-13.79890686 22.48773119
 -46.54324023-22.45745028 41.14571514
 -28.83239267-13.69105642 26.85934371
 -50.25984375-24.87727277 40.54186527
 -38.08453094-18.27061637 34.32253729
 -37.92365939-18.77119284 30.59094050
 -25.74834658-12.16453644 24.37161252
 -47.33666921-22.85017632 41.78573087
 -44.09175157-21.82423281 35.56640289
 -35.00048485-16.74409639 31.83480610
 -34.83961330-17.24467286 28.10320931
 -47.17579766-23.35075279 38.05413408
 -41.16857703-19.79713635 36.81026848
 -41.00770548-20.29771282 33.07867170
 -31.75556721-15.71815288 25.61547812
 -28.67152112-14.19163289 23.12774692
 -44.25262312-21.32365633 39.29799968
 -31.91643876-15.21757640 29.34707491
 -45.53991289-22.54103377 36.73455537
 -42.61673835-20.51393731 37.97842097
 -39.53269226-18.98741733 35.49068977
 -33.36460008-15.93437736 30.51522739
 -36.44864617-17.46089735 33.00295858
 -39.37182071-19.48799380 31.75909298
 -48.62395898-24.06755375 39.22228656
 -36.28777462-17.96147382 29.27136179
 -30.28055399-14.40785738 28.02749619
 -33.20372854-16.43495384 26.78363060
 -27.19650790-12.88133740 25.53976500
 -30.11968245-14.90843385 24.29589940
 -24.11246182-11.35481742 23.05203381
 -27.03563636-13.38191387 21.80816821
 -42.45586680-21.01451378 34.24682418
 -45.70078444-22.04045729 40.46615216
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  123689
 k-point   2 :   0.2000-0.0000 0.0000  plane waves:  123635
 k-point   3 :   0.4000 0.0000-0.0000  plane waves:  123654
 k-point   4 :   0.0000 0.2000-0.0000  plane waves:  123626
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  123665
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  123601
 k-point   7 :  -0.4000 0.2000 0.0000  plane waves:  123586
 k-point   8 :  -0.2000 0.2000 0.0000  plane waves:  123615
 k-point   9 :   0.0000 0.4000 0.0000  plane waves:  123589
 k-point  10 :   0.2000 0.4000-0.0000  plane waves:  123465
 k-point  11 :   0.4000 0.4000-0.0000  plane waves:  123536
 k-point  12 :  -0.4000 0.4000 0.0000  plane waves:  123495
 k-point  13 :  -0.2000 0.4000 0.0000  plane waves:  123535

 maximum and minimum number of plane-waves per node :     30956    30833

 maximum number of plane-waves:    123689
 maximum index in each direction: 
   IXMAX=   14   IYMAX=   15   IZMAX=  257
   IXMIN=  -14   IYMIN=  -15   IZMIN= -257


 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   583807. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     101040. kBytes
   fftplans  :     100352. kBytes
   grid      :     178059. kBytes
   one-center:         36. kBytes
   wavefun   :     174320. kBytes
 
     INWAV:  cpu time      8.3275: real time      8.3923
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 31   NGZ =515
  (NGX  =120   NGY  =128   NGZ  =***)
  gives a total of 462985 points

 initial charge density was supplied:
 number of electron     160.0000001 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1941 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.140
 Maximum number of real-space cells 8x 6x 1
 Maximum number of reciprocal cells 2x 2x19

    FEWALD:  cpu time      0.0025: real time      0.0025


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




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


    POTLOK:  cpu time      1.5395: real time      1.5472
    SETDIJ:  cpu time      0.0064: real time      0.0066
     EDDAV:  cpu time     77.4271: real time     78.0359
       DOS:  cpu time      0.0021: real time      0.0023
    CHARGE:  cpu time      5.0303: real time      5.0638
    MIXING:  cpu time      0.0535: real time      0.0538
    --------------------------------------------
      LOOP:  cpu time     84.0589: real time     84.7097

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) :-0.3166185E+03  (-0.3208551E-05)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6902239 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.997218      0.493596     -0.804401 electrons x Angstroem
 Tr[quadrupol]     -1371.672476

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140177 eV
 added-field ion interaction         21.813314 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32811E-01    rms(broyden)= 0.32811E-01
  rms(prec ) = 0.40478E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.21269833
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.37498600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87322495
  PAW double counting   =     14412.55687827   -14445.78081777
  entropy T*S    EENTRO =        -0.00819000
  eigenvalues    EBANDS =     -1995.38701381
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61852479 eV

  energy without entropy =     -316.61033480  energy(sigma->0) =     -316.61442980


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




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


    POTLOK:  cpu time      1.7816: real time      1.7974
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     79.2969: real time     79.9614
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      5.0022: real time      5.0350
    MIXING:  cpu time      0.0532: real time      0.0535
    --------------------------------------------
      LOOP:  cpu time     86.1402: real time     86.8537

 eigenvalue-minimisations  :  3704
 total energy-change (2. order) :-0.7979513E-01  (-0.2576840E-02)
 number of electron     160.0000001 magnetization 
 augmentation part        4.7127953 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.971191      0.480713     -0.783406 electrons x Angstroem
 Tr[quadrupol]     -1371.448746

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132955 eV
 added-field ion interaction         21.244000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14338E+00    rms(broyden)= 0.14338E+00
  rms(prec ) = 0.16953E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1829
  0.1829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.65060628
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169963.00680218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81850634
  PAW double counting   =     14409.13730179   -14442.35720455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1996.23040885
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.69831992 eV

  energy without entropy =     -316.69831992  energy(sigma->0) =     -316.69831992


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




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


    POTLOK:  cpu time      1.5311: real time      1.5391
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time     77.0061: real time     77.6389
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      5.0272: real time      5.0686
    MIXING:  cpu time      0.0534: real time      0.0538
    --------------------------------------------
      LOOP:  cpu time     83.6299: real time     84.3125

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) : 0.7209855E-01  (-0.8710347E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.7074086 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988759      0.489409     -0.797578 electrons x Angstroem
 Tr[quadrupol]     -1371.572157

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.137809 eV
 added-field ion interaction         21.628289 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10659E+00    rms(broyden)= 0.10659E+00
  rms(prec ) = 0.12922E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2891
  0.2891  0.2891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.03004174
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169963.95722536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86201296
  PAW double counting   =     14411.73249539   -14444.95636819
  entropy T*S    EENTRO =        -0.00241857
  eigenvalues    EBANDS =     -1995.62444059
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.62622137 eV

  energy without entropy =     -316.62380281  energy(sigma->0) =     -316.62501209


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




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


    POTLOK:  cpu time      1.5344: real time      1.5438
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     76.8482: real time     77.4685
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      5.0401: real time      5.0723
    MIXING:  cpu time      0.0546: real time      0.0548
    --------------------------------------------
      LOOP:  cpu time     83.4839: real time     84.1461

 eigenvalue-minimisations  :  3524
 total energy-change (2. order) : 0.5497722E-02  (-0.3194084E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6844890 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.997822      0.493895     -0.804888 electrons x Angstroem
 Tr[quadrupol]     -1371.653901

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140347 eV
 added-field ion interaction         21.826532 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81516E-01    rms(broyden)= 0.81516E-01
  rms(prec ) = 0.99538E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4318
  0.8722  0.2115  0.2115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.22574624
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.27968046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87201515
  PAW double counting   =     14412.66886588   -14445.89294767
  entropy T*S    EENTRO =        -0.00965667
  eigenvalues    EBANDS =     -1995.49474737
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.62072365 eV

  energy without entropy =     -316.61106698  energy(sigma->0) =     -316.61589531


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




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


    POTLOK:  cpu time      1.5295: real time      1.5369
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     67.4099: real time     68.0033
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      5.0250: real time      5.0580
    MIXING:  cpu time      0.0549: real time      0.0552
    --------------------------------------------
      LOOP:  cpu time     74.0260: real time     74.6600

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.2843732E-02  (-0.3386247E-04)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6942530 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.994052      0.492029     -0.801848 electrons x Angstroem
 Tr[quadrupol]     -1371.585598

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.139288 eV
 added-field ion interaction         21.744076 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10591E-01    rms(broyden)= 0.10591E-01
  rms(prec ) = 0.13473E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4077
  0.6042  0.6042  0.2113  0.2113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.14434848
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.07160523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86941731
  PAW double counting   =     14412.51258557   -14445.73676725
  entropy T*S    EENTRO =        -0.00677393
  eigenvalues    EBANDS =     -1995.61876611
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61787992 eV

  energy without entropy =     -316.61110599  energy(sigma->0) =     -316.61449296


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




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


    POTLOK:  cpu time      1.5326: real time      1.5403
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     78.3690: real time     79.0181
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      5.0006: real time      5.0490
    MIXING:  cpu time      0.0560: real time      0.0564
    --------------------------------------------
      LOOP:  cpu time     84.9649: real time     85.6703

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) :-0.7414140E-03  (-0.3993358E-05)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6895906 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.997536      0.493753     -0.804657 electrons x Angstroem
 Tr[quadrupol]     -1371.663669

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140266 eV
 added-field ion interaction         21.820272 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36719E-01    rms(broyden)= 0.36719E-01
  rms(prec ) = 0.45038E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4763
  1.2577  0.2278  0.2278  0.3342  0.3342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.21956736
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.24528185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87164784
  PAW double counting   =     14412.62400662   -14445.84854500
  entropy T*S    EENTRO =        -0.00817862
  eigenvalues    EBANDS =     -1995.52151894
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61862133 eV

  energy without entropy =     -316.61044272  energy(sigma->0) =     -316.61453203


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




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


    POTLOK:  cpu time      1.5303: real time      1.5399
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     73.9285: real time     74.5426
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      5.0225: real time      5.0605
    MIXING:  cpu time      0.0557: real time      0.0560
    --------------------------------------------
      LOOP:  cpu time     80.5439: real time     81.2059

 eigenvalue-minimisations  :  3468
 total energy-change (2. order) : 0.8191102E-03  (-0.3255546E-05)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6955485 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.995264      0.492629     -0.802825 electrons x Angstroem
 Tr[quadrupol]     -1371.627856

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.139628 eV
 added-field ion interaction         21.770589 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54003E-02    rms(broyden)= 0.53998E-02
  rms(prec ) = 0.70911E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5462
  1.3333  0.6521  0.6521  0.2227  0.2227  0.1942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.17052242
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.09772893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86840740
  PAW double counting   =     14412.40775555   -14445.63207187
  entropy T*S    EENTRO =        -0.00637235
  eigenvalues    EBANDS =     -1995.61799568
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61780222 eV

  energy without entropy =     -316.61142987  energy(sigma->0) =     -316.61461605


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




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


    POTLOK:  cpu time      1.5292: real time      1.5378
    SETDIJ:  cpu time      0.0069: real time      0.0070
     EDDAV:  cpu time     70.6369: real time     71.2238
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      5.0299: real time      5.0620
    MIXING:  cpu time      0.0565: real time      0.0568
    --------------------------------------------
      LOOP:  cpu time     77.2601: real time     77.8880

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.3419245E-04  (-0.1457015E-05)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6955321 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.996380      0.493181     -0.803725 electrons x Angstroem
 Tr[quadrupol]     -1371.659894

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.139941 eV
 added-field ion interaction         21.794994 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65766E-02    rms(broyden)= 0.65765E-02
  rms(prec ) = 0.80260E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5159
  1.2827  0.6928  0.6928  0.2241  0.2241  0.2159  0.2789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.19461333
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.12879904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86782610
  PAW double counting   =     14412.35324364   -14445.57760314
  entropy T*S    EENTRO =        -0.00641638
  eigenvalues    EBANDS =     -1995.61038218
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61783642 eV

  energy without entropy =     -316.61142004  energy(sigma->0) =     -316.61462823


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




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


    POTLOK:  cpu time      1.5295: real time      1.5377
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     56.6108: real time     57.0656
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      5.0287: real time      5.0653
    MIXING:  cpu time      0.0574: real time      0.0577
    --------------------------------------------
      LOOP:  cpu time     63.2331: real time     63.7331

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) :-0.2341027E-04  (-0.2553895E-06)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6945558 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.997107      0.493541     -0.804311 electrons x Angstroem
 Tr[quadrupol]     -1371.675775

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140145 eV
 added-field ion interaction         21.810887 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18871E-02    rms(broyden)= 0.18871E-02
  rms(prec ) = 0.27494E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6592
  1.4823  1.0263  1.0263  0.5443  0.5443  0.2237  0.2237  0.2024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.21030221
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.15008286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86801990
  PAW double counting   =     14412.35045487   -14445.57480283
  entropy T*S    EENTRO =        -0.00672134
  eigenvalues    EBANDS =     -1995.60471103
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61785983 eV

  energy without entropy =     -316.61113849  energy(sigma->0) =     -316.61449916


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




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


    POTLOK:  cpu time      1.5316: real time      1.5398
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     68.9691: real time     69.5183
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      5.0051: real time      5.0373
    MIXING:  cpu time      0.0596: real time      0.0599
    --------------------------------------------
      LOOP:  cpu time     75.5720: real time     76.1620

 eigenvalue-minimisations  :  3100
 total energy-change (2. order) :-0.2283120E-03  (-0.1206556E-05)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6922996 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998391      0.494176     -0.805347 electrons x Angstroem
 Tr[quadrupol]     -1371.702395

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140507 eV
 added-field ion interaction         21.838972 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14137E-01    rms(broyden)= 0.14137E-01
  rms(prec ) = 0.17430E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7445
  1.5710  1.3055  1.3055  0.6530  0.6530  0.5630  0.2237  0.2237  0.2025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.23802680
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.16233638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86824914
  PAW double counting   =     14412.37072497   -14445.59499999
  entropy T*S    EENTRO =        -0.00735845
  eigenvalues    EBANDS =     -1995.62007548
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61808814 eV

  energy without entropy =     -316.61072969  energy(sigma->0) =     -316.61440891


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




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


    POTLOK:  cpu time      1.5323: real time      1.5403
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     69.5807: real time     70.1263
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      5.0711: real time      5.1044
    MIXING:  cpu time      0.0621: real time      0.0624
    --------------------------------------------
      LOOP:  cpu time     76.2531: real time     76.8403

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.1950099E-03  (-0.6641288E-06)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6945171 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.997500      0.493736     -0.804629 electrons x Angstroem
 Tr[quadrupol]     -1371.686898

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140256 eV
 added-field ion interaction         21.819492 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16705E-02    rms(broyden)= 0.16704E-02
  rms(prec ) = 0.25084E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7880
  1.4507  1.3959  1.3959  0.8681  0.8681  0.6257  0.6257  0.2237  0.2237  0.2024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.21879659
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.09345775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86751218
  PAW double counting   =     14412.33936597   -14445.56357725
  entropy T*S    EENTRO =        -0.00677267
  eigenvalues    EBANDS =     -1995.66944145
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61789313 eV

  energy without entropy =     -316.61112046  energy(sigma->0) =     -316.61450679


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




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


    POTLOK:  cpu time      1.5332: real time      1.5419
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     54.6816: real time     55.1357
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      5.0340: real time      5.0681
    MIXING:  cpu time      0.0629: real time      0.0633
    --------------------------------------------
      LOOP:  cpu time     61.3183: real time     61.8156

 eigenvalue-minimisations  :  2268
 total energy-change (2. order) :-0.3067381E-03  (-0.8199884E-06)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6919680 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.999245      0.494600     -0.806037 electrons x Angstroem
 Tr[quadrupol]     -1371.727443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140747 eV
 added-field ion interaction         21.857674 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14913E-01    rms(broyden)= 0.14913E-01
  rms(prec ) = 0.18349E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8005
  1.6400  1.6400  1.3705  0.9749  0.9749  0.6344  0.6344  0.2237  0.2237  0.2023
  0.2871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.25648800
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.11933997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86779998
  PAW double counting   =     14412.36963159   -14445.59386776
  entropy T*S    EENTRO =        -0.00742607
  eigenvalues    EBANDS =     -1995.68116688
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61819987 eV

  energy without entropy =     -316.61077380  energy(sigma->0) =     -316.61448683


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




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


    POTLOK:  cpu time      1.5391: real time      1.5465
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     56.6516: real time     57.1169
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      5.0466: real time      5.0786
    MIXING:  cpu time      0.0651: real time      0.0654
    --------------------------------------------
      LOOP:  cpu time     63.3102: real time     63.8152

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) : 0.2024870E-03  (-0.3171851E-06)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6938019 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998459      0.494211     -0.805403 electrons x Angstroem
 Tr[quadrupol]     -1371.713283

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140526 eV
 added-field ion interaction         21.840481 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41184E-02    rms(broyden)= 0.41184E-02
  rms(prec ) = 0.51117E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9067
  2.2530  2.2530  1.2410  1.0596  1.0596  0.2237  0.2237  0.6418  0.6418  0.2023
  0.5405  0.5405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.23951614
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.06418281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86765932
  PAW double counting   =     14412.38228677   -14445.60657083
  entropy T*S    EENTRO =        -0.00698449
  eigenvalues    EBANDS =     -1995.71940273
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61799738 eV

  energy without entropy =     -316.61101289  energy(sigma->0) =     -316.61450513


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




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


    POTLOK:  cpu time      1.5391: real time      1.5469
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time     50.7154: real time     51.1329
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      5.0400: real time      5.0741
    MIXING:  cpu time      0.0668: real time      0.0677
    --------------------------------------------
      LOOP:  cpu time     57.3706: real time     57.8309

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.3346752E-04  (-0.1977599E-06)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6937090 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998693      0.494326     -0.805591 electrons x Angstroem
 Tr[quadrupol]     -1371.721227

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140592 eV
 added-field ion interaction         21.845579 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43178E-02    rms(broyden)= 0.43178E-02
  rms(prec ) = 0.53354E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9355
  2.4199  2.4199  0.9995  0.9995  1.1342  1.1342  0.6512  0.6512  0.7016  0.2237
  0.2237  0.2023  0.4007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.24454806
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.03799756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86775844
  PAW double counting   =     14412.42596131   -14445.65027152
  entropy T*S    EENTRO =        -0.00700552
  eigenvalues    EBANDS =     -1995.75070530
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61803085 eV

  energy without entropy =     -316.61102533  energy(sigma->0) =     -316.61452809


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




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


    POTLOK:  cpu time      1.5395: real time      1.5487
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     52.3282: real time     52.7946
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      5.0052: real time      5.0365
    MIXING:  cpu time      0.0683: real time      0.0688
    --------------------------------------------
      LOOP:  cpu time     58.9479: real time     59.4554

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.2363696E-04  (-0.1785764E-06)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6943165 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998469      0.494215     -0.805410 electrons x Angstroem
 Tr[quadrupol]     -1371.719792

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140529 eV
 added-field ion interaction         21.840692 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91581E-03    rms(broyden)= 0.91578E-03
  rms(prec ) = 0.12462E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0049
  3.1934  2.1332  1.3632  1.3632  1.0372  1.0372  0.6635  0.6635  0.8028  0.7480
  0.2237  0.2237  0.2023  0.4136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.23972419
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169963.98890838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86771083
  PAW double counting   =     14412.46069521   -14445.68499673
  entropy T*S    EENTRO =        -0.00684854
  eigenvalues    EBANDS =     -1995.79506504
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61800721 eV

  energy without entropy =     -316.61115867  energy(sigma->0) =     -316.61458294


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




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


    POTLOK:  cpu time      1.5333: real time      1.5411
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     51.4002: real time     51.7997
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      5.0314: real time      5.0723
    MIXING:  cpu time      0.0728: real time      0.0731
    --------------------------------------------
      LOOP:  cpu time     58.0442: real time     58.4928

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.1728740E-04  (-0.1175676E-06)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6943328 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998545      0.494253     -0.805471 electrons x Angstroem
 Tr[quadrupol]     -1371.724991

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140550 eV
 added-field ion interaction         21.842343 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85971E-03    rms(broyden)= 0.85971E-03
  rms(prec ) = 0.11684E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0848
  4.1220  2.1415  1.4986  1.4986  1.0403  1.0403  0.9421  0.9421  0.2237  0.2237
  0.6557  0.6557  0.6734  0.2023  0.4117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.24135378
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169963.95541864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86768814
  PAW double counting   =     14412.48083148   -14445.70510280
  entropy T*S    EENTRO =        -0.00684611
  eigenvalues    EBANDS =     -1995.83021161
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61802450 eV

  energy without entropy =     -316.61117839  energy(sigma->0) =     -316.61460144


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




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


    POTLOK:  cpu time      1.5326: real time      1.5426
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     50.4822: real time     50.8944
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      5.0277: real time      5.0610
    MIXING:  cpu time      0.0742: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     57.1240: real time     57.5799

 eigenvalue-minimisations  :  1988
 total energy-change (2. order) :-0.5009002E-04  (-0.2651297E-06)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6940520 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998865      0.494411     -0.805730 electrons x Angstroem
 Tr[quadrupol]     -1371.739606

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140640 eV
 added-field ion interaction         21.849356 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21441E-02    rms(broyden)= 0.21441E-02
  rms(prec ) = 0.26388E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2029
  5.8069  1.9697  1.9697  1.0462  1.0462  1.4208  0.2237  0.2237  0.9366  0.9366
  1.0705  0.6594  0.6594  0.2023  0.6611  0.4131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.24827734
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169963.90584620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86772408
  PAW double counting   =     14412.48985299   -14445.71410685
  entropy T*S    EENTRO =        -0.00691750
  eigenvalues    EBANDS =     -1995.88673970
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61807459 eV

  energy without entropy =     -316.61115708  energy(sigma->0) =     -316.61461584


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




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


    POTLOK:  cpu time      1.5311: real time      1.5411
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time     52.8333: real time     53.2737
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      5.0037: real time      5.0408
    MIXING:  cpu time      0.0775: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time     59.4543: real time     59.9422

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.1575880E-04  (-0.2620677E-06)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6943469 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998934      0.494445     -0.805785 electrons x Angstroem
 Tr[quadrupol]     -1371.751419

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140660 eV
 added-field ion interaction         21.850852 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30579E-03    rms(broyden)= 0.30576E-03
  rms(prec ) = 0.44378E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2479
  6.0324  2.4055  2.4055  1.3850  1.0941  1.0941  1.1534  0.9303  0.9303  0.2237
  0.2237  0.2023  0.6578  0.6578  0.7033  0.7033  0.4125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.24975316
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169963.84659668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86761680
  PAW double counting   =     14412.49781734   -14445.72205843
  entropy T*S    EENTRO =        -0.00683736
  eigenvalues    EBANDS =     -1995.94746640
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61809035 eV

  energy without entropy =     -316.61125298  energy(sigma->0) =     -316.61467167


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




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


    POTLOK:  cpu time      1.5347: real time      1.5430
    SETDIJ:  cpu time      0.0068: real time      0.0069
     EDDAV:  cpu time     54.8762: real time     55.3096
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      5.0240: real time      5.0577
    MIXING:  cpu time      0.0800: real time      0.0805
    --------------------------------------------
      LOOP:  cpu time     61.5225: real time     61.9984

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) :-0.2734326E-04  (-0.7962583E-07)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6943090 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.999137      0.494546     -0.805949 electrons x Angstroem
 Tr[quadrupol]     -1371.763666

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140717 eV
 added-field ion interaction         21.855298 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25830E-03    rms(broyden)= 0.25830E-03
  rms(prec ) = 0.31610E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3101
  6.8960  2.5189  2.5189  1.7074  1.1950  1.1950  0.9823  0.9823  1.0838  0.2237
  0.2237  0.2023  0.6552  0.6552  0.7455  0.7455  0.6385  0.4130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.25414202
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169963.82292164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86750220
  PAW double counting   =     14412.48775512   -14445.71199728
  entropy T*S    EENTRO =        -0.00684295
  eigenvalues    EBANDS =     -1995.97543640
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61811769 eV

  energy without entropy =     -316.61127474  energy(sigma->0) =     -316.61469621


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




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


    POTLOK:  cpu time      1.5369: real time      1.5454
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     51.0520: real time     51.4687
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      5.0362: real time      5.0705
    MIXING:  cpu time      0.0846: real time      0.0850
    --------------------------------------------
      LOOP:  cpu time     57.7168: real time     58.1767

 eigenvalue-minimisations  :  1996
 total energy-change (2. order) :-0.2690539E-04  (-0.1493401E-06)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6944067 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.999295      0.494624     -0.806077 electrons x Angstroem
 Tr[quadrupol]     -1371.780593

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140761 eV
 added-field ion interaction         21.858766 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12374E-02    rms(broyden)= 0.12374E-02
  rms(prec ) = 0.15164E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4605
  8.8342  2.7493  2.5364  2.5364  1.2344  1.2344  1.0332  1.0332  1.1729  0.2237
  0.2237  0.2023  0.8006  0.8006  0.6599  0.6599  0.7180  0.6825  0.4128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.25756534
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169963.79055805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86735000
  PAW double counting   =     14412.48099746   -14445.70523378
  entropy T*S    EENTRO =        -0.00681680
  eigenvalues    EBANDS =     -1996.01113001
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61814460 eV

  energy without entropy =     -316.61132780  energy(sigma->0) =     -316.61473620


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




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


    POTLOK:  cpu time      1.5397: real time      1.5481
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     52.1418: real time     52.5757
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      5.0665: real time      5.1003
    MIXING:  cpu time      0.0882: real time      0.0887
    --------------------------------------------
      LOOP:  cpu time     58.8429: real time     59.3195

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.1731368E-04  (-0.1735226E-06)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6943114 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.999374      0.494663     -0.806140 electrons x Angstroem
 Tr[quadrupol]     -1371.796056

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140784 eV
 added-field ion interaction         21.860479 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62701E-03    rms(broyden)= 0.62701E-03
  rms(prec ) = 0.78540E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5595
 10.5607  3.6740  2.1856  2.1856  1.6003  1.2480  1.2480  1.0242  1.0242  0.2237
  0.2237  0.2023  0.9584  0.9584  0.6582  0.6582  0.4128  0.7448  0.7448  0.6542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.25925706
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169963.76745224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86736606
  PAW double counting   =     14412.48823884   -14445.71249302
  entropy T*S    EENTRO =        -0.00684241
  eigenvalues    EBANDS =     -1996.03591745
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61816191 eV

  energy without entropy =     -316.61131950  energy(sigma->0) =     -316.61474070


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




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


    POTLOK:  cpu time      1.5423: real time      1.5506
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     54.8000: real time     55.2650
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     56.3495: real time     56.8228

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) : 0.4385220E-06  (-0.8799681E-07)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6943114 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.999332      0.494642     -0.806106 electrons x Angstroem
 Tr[quadrupol]     -1371.803835

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140772 eV
 added-field ion interaction         21.859561 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.25835038
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169963.74272260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86737979
  PAW double counting   =     14412.49839830   -14445.72266964
  entropy T*S    EENTRO =        -0.00683156
  eigenvalues    EBANDS =     -1996.05974739
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61816147 eV

  energy without entropy =     -316.61132991  energy(sigma->0) =     -316.61474569


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




 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 -63.3367       2 -60.9934       3 -62.4559       4 -60.4947       5 -58.9966
       6 -59.4955       7 -57.9971       8 -59.9952       9 -58.4959      10 -56.9787
      11 -61.9967      12 -61.4993      13 -56.5910      14 -57.5072      15 -56.4376
      16 -63.3230      17 -41.4199      18 -47.4168      19 -44.4123      20 -42.9135
      21 -40.4492      22 -47.6057      23 -44.9102      24 -43.4125      25 -41.9147
      26 -45.9320      27 -45.4147      28 -43.9123      29 -40.8930      30 -40.1352
      31 -46.3317      32 -42.4133      33 -75.5743      34 -76.0580      35 -75.0851
      36 -73.0796      37 -74.0787      38 -73.5794      39 -76.8045      40 -72.5807
      41 -72.0803      42 -71.5809      43 -71.0915      44 -70.5601      45 -70.1765
      46 -70.0346      47 -74.5774      48 -76.7948
 
 
 
 E-fermi :  -4.7424     XC(G=0):  -2.7439     alpha+bet : -1.5685

 Fermi energy:        -4.7423841329

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0129      2.00000
      2     -25.9020      2.00000
      3     -25.2052      2.00000
      4     -24.7123      2.00000
      5     -24.2230      2.00000
      6     -23.7158      2.00000
      7     -23.2170      2.00000
      8     -22.7177      2.00000
      9     -22.2179      2.00000
     10     -21.7190      2.00000
     11     -21.2184      2.00000
     12     -20.7198      2.00000
     13     -20.2294      2.00000
     14     -19.6844      2.00000
     15     -19.3106      2.00000
     16     -19.1363      2.00000
     17     -17.7814      2.00000
     18     -17.6485      2.00000
     19     -16.8305      2.00000
     20     -16.4124      2.00000
     21     -15.8982      2.00000
     22     -15.3953      2.00000
     23     -14.8964      2.00000
     24     -14.3967      2.00000
     25     -13.8969      2.00000
     26     -13.3978      2.00000
     27     -12.8977      2.00000
     28     -12.4768      2.00000
     29     -12.3984      2.00000
     30     -12.3396      2.00000
     31     -12.2754      2.00000
     32     -12.0334      2.00000
     33     -11.9193      2.00000
     34     -11.9050      2.00000
     35     -11.7877      2.00000
     36     -11.4869      2.00000
     37     -11.3807      2.00000
     38     -11.3036      2.00000
     39     -11.2384      2.00000
     40     -11.0018      2.00000
     41     -10.9038      2.00000
     42     -10.7596      2.00000
     43     -10.7245      2.00000
     44     -10.5927      2.00000
     45     -10.4914      2.00000
     46     -10.2713      2.00000
     47     -10.2249      2.00000
     48      -9.9921      2.00000
     49      -9.7639      2.00000
     50      -9.7231      2.00000
     51      -9.4916      2.00000
     52      -9.2639      2.00000
     53      -9.2231      2.00000
     54      -8.9918      2.00000
     55      -8.7648      2.00000
     56      -8.7235      2.00000
     57      -8.4923      2.00000
     58      -8.2650      2.00000
     59      -8.2240      2.00000
     60      -7.9929      2.00000
     61      -7.7661      2.00000
     62      -7.7246      2.00000
     63      -7.4932      2.00000
     64      -7.2645      2.00000
     65      -7.2247      2.00000
     66      -6.9911      2.00000
     67      -6.7651      2.00000
     68      -6.7266      2.00000
     69      -6.4885      2.00000
     70      -6.2753      2.00000
     71      -6.2246      2.00000
     72      -5.9789      2.00000
     73      -5.7444      2.00000
     74      -5.6848      2.00000
     75      -5.2895      2.00000
     76      -5.2471      2.00000
     77      -5.1812      2.00000
     78      -4.8957      2.00000
     79      -4.8333      2.00000
     80      -4.7623      1.84128
     81      -4.7334      0.52507
     82      -4.6659      0.00000
     83      -4.3480      0.00000
     84      -4.2097      0.00000
     85      -3.9912      0.00000
     86      -3.9152      0.00000
     87      -3.8137      0.00000
     88      -3.4677      0.00000
     89      -3.2004      0.00000
     90      -3.0518      0.00000
     91      -2.8077      0.00000
     92      -2.6633      0.00000
     93      -2.5531      0.00000
     94      -2.3855      0.00000
     95      -2.1375      0.00000
     96      -2.0017      0.00000
     97      -1.8949      0.00000
     98      -1.6362      0.00000
     99      -1.4985      0.00000
    100      -1.1548      0.00000
    101      -1.1393      0.00000
    102      -0.9984      0.00000
    103      -0.9199      0.00000
    104      -0.6292      0.00000
    105      -0.4992      0.00000
    106      -0.2343      0.00000
    107      -0.1222      0.00000
    108      -0.0078      0.00000

 k-point     2 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0044      2.00000
      2     -25.9089      2.00000
      3     -25.2046      2.00000
      4     -24.7122      2.00000
      5     -24.2229      2.00000
      6     -23.7157      2.00000
      7     -23.2169      2.00000
      8     -22.7176      2.00000
      9     -22.2178      2.00000
     10     -21.7189      2.00000
     11     -21.2183      2.00000
     12     -20.7197      2.00000
     13     -20.2295      2.00000
     14     -19.6837      2.00000
     15     -19.3094      2.00000
     16     -19.1395      2.00000
     17     -17.7860      2.00000
     18     -17.6564      2.00000
     19     -16.8364      2.00000
     20     -16.4189      2.00000
     21     -15.9038      2.00000
     22     -15.4015      2.00000
     23     -14.9025      2.00000
     24     -14.4027      2.00000
     25     -13.9030      2.00000
     26     -13.4039      2.00000
     27     -12.9038      2.00000
     28     -12.5060      2.00000
     29     -12.4044      2.00000
     30     -12.3268      2.00000
     31     -12.2192      2.00000
     32     -12.0606      2.00000
     33     -11.9111      2.00000
     34     -11.9033      2.00000
     35     -11.7554      2.00000
     36     -11.5125      2.00000
     37     -11.3877      2.00000
     38     -11.2872      2.00000
     39     -11.2038      2.00000
     40     -11.0213      2.00000
     41     -10.9063      2.00000
     42     -10.7614      2.00000
     43     -10.6856      2.00000
     44     -10.5950      2.00000
     45     -10.5108      2.00000
     46     -10.2714      2.00000
     47     -10.1876      2.00000
     48     -10.0118      2.00000
     49      -9.7639      2.00000
     50      -9.6861      2.00000
     51      -9.5107      2.00000
     52      -9.2644      2.00000
     53      -9.1856      2.00000
     54      -9.0111      2.00000
     55      -8.7651      2.00000
     56      -8.6862      2.00000
     57      -8.5116      2.00000
     58      -8.2654      2.00000
     59      -8.1867      2.00000
     60      -8.0122      2.00000
     61      -7.7665      2.00000
     62      -7.6873      2.00000
     63      -7.5127      2.00000
     64      -7.2647      2.00000
     65      -7.1874      2.00000
     66      -7.0108      2.00000
     67      -6.7662      2.00000
     68      -6.6885      2.00000
     69      -6.5090      2.00000
     70      -6.2776      2.00000
     71      -6.1879      2.00000
     72      -5.9983      2.00000
     73      -5.7258      2.00000
     74      -5.6629      2.00000
     75      -5.3287      2.00000
     76      -5.2530      2.00000
     77      -5.1454      2.00000
     78      -4.8891      2.00000
     79      -4.8364      2.00000
     80      -4.7707      1.95470
     81      -4.6609      0.00000
     82      -4.5033      0.00000
     83      -4.3740      0.00000
     84      -4.1247      0.00000
     85      -3.9151      0.00000
     86      -3.8422      0.00000
     87      -3.6880      0.00000
     88      -3.2913      0.00000
     89      -3.1372      0.00000
     90      -3.0347      0.00000
     91      -2.6745      0.00000
     92      -2.6328      0.00000
     93      -2.5381      0.00000
     94      -2.3226      0.00000
     95      -2.1364      0.00000
     96      -2.0641      0.00000
     97      -1.7663      0.00000
     98      -1.6246      0.00000
     99      -1.5638      0.00000
    100      -1.2264      0.00000
    101      -1.1246      0.00000
    102      -1.0643      0.00000
    103      -1.0565      0.00000
    104      -0.7911      0.00000
    105      -0.6928      0.00000
    106      -0.6251      0.00000
    107      -0.5649      0.00000
    108      -0.4995      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.9872      2.00000
      2     -25.9236      2.00000
      3     -25.2037      2.00000
      4     -24.7120      2.00000
      5     -24.2229      2.00000
      6     -23.7155      2.00000
      7     -23.2168      2.00000
      8     -22.7175      2.00000
      9     -22.2177      2.00000
     10     -21.7188      2.00000
     11     -21.2182      2.00000
     12     -20.7195      2.00000
     13     -20.2295      2.00000
     14     -19.6825      2.00000
     15     -19.3073      2.00000
     16     -19.1451      2.00000
     17     -17.7934      2.00000
     18     -17.6692      2.00000
     19     -16.8456      2.00000
     20     -16.4295      2.00000
     21     -15.9129      2.00000
     22     -15.4115      2.00000
     23     -14.9125      2.00000
     24     -14.4126      2.00000
     25     -13.9129      2.00000
     26     -13.4138      2.00000
     27     -12.9138      2.00000
     28     -12.5076      2.00000
     29     -12.4143      2.00000
     30     -12.3771      2.00000
     31     -12.1342      2.00000
     32     -12.0182      2.00000
     33     -11.9209      2.00000
     34     -11.8728      2.00000
     35     -11.7699      2.00000
     36     -11.5375      2.00000
     37     -11.3991      2.00000
     38     -11.2773      2.00000
     39     -11.1456      2.00000
     40     -11.0400      2.00000
     41     -10.9102      2.00000
     42     -10.7622      2.00000
     43     -10.6362      2.00000
     44     -10.5991      2.00000
     45     -10.5308      2.00000
     46     -10.2675      2.00000
     47     -10.1435      2.00000
     48     -10.0317      2.00000
     49      -9.7620      2.00000
     50      -9.6389      2.00000
     51      -9.5301      2.00000
     52      -9.2624      2.00000
     53      -9.1393      2.00000
     54      -9.0306      2.00000
     55      -8.7629      2.00000
     56      -8.6400      2.00000
     57      -8.5310      2.00000
     58      -8.2632      2.00000
     59      -8.1403      2.00000
     60      -8.0318      2.00000
     61      -7.7645      2.00000
     62      -7.6412      2.00000
     63      -7.5326      2.00000
     64      -7.2627      2.00000
     65      -7.1411      2.00000
     66      -7.0310      2.00000
     67      -6.7644      2.00000
     68      -6.6421      2.00000
     69      -6.5310      2.00000
     70      -6.2736      2.00000
     71      -6.1478      2.00000
     72      -6.0177      2.00000
     73      -5.7196      2.00000
     74      -5.6158      2.00000
     75      -5.3519      2.00000
     76      -5.2526      2.00000
     77      -5.1551      2.00000
     78      -4.8763      2.00000
     79      -4.8266      2.00000
     80      -4.7761      1.98295
     81      -4.7540      1.58923
     82      -4.2723      0.00000
     83      -4.0914      0.00000
     84      -3.8892      0.00000
     85      -3.8139      0.00000
     86      -3.4418      0.00000
     87      -3.2154      0.00000
     88      -3.1254      0.00000
     89      -3.0019      0.00000
     90      -2.7544      0.00000
     91      -2.6651      0.00000
     92      -2.6253      0.00000
     93      -2.5362      0.00000
     94      -2.3684      0.00000
     95      -2.2183      0.00000
     96      -2.1020      0.00000
     97      -1.9826      0.00000
     98      -1.9154      0.00000
     99      -1.8135      0.00000
    100      -1.7004      0.00000
    101      -1.5732      0.00000
    102      -1.4060      0.00000
    103      -1.2079      0.00000
    104      -1.1459      0.00000
    105      -1.0714      0.00000
    106      -1.0225      0.00000
    107      -0.8927      0.00000
    108      -0.8456      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.0048      2.00000
      2     -25.9091      2.00000
      3     -25.2047      2.00000
      4     -24.7124      2.00000
      5     -24.2231      2.00000
      6     -23.7159      2.00000
      7     -23.2171      2.00000
      8     -22.7178      2.00000
      9     -22.2180      2.00000
     10     -21.7191      2.00000
     11     -21.2185      2.00000
     12     -20.7199      2.00000
     13     -20.2296      2.00000
     14     -19.6839      2.00000
     15     -19.3094      2.00000
     16     -19.1395      2.00000
     17     -17.7820      2.00000
     18     -17.6529      2.00000
     19     -16.8351      2.00000
     20     -16.4177      2.00000
     21     -15.9036      2.00000
     22     -15.4009      2.00000
     23     -14.9020      2.00000
     24     -14.4022      2.00000
     25     -13.9024      2.00000
     26     -13.4034      2.00000
     27     -12.9033      2.00000
     28     -12.5300      2.00000
     29     -12.4040      2.00000
     30     -12.3345      2.00000
     31     -12.1891      2.00000
     32     -12.0671      2.00000
     33     -11.9106      2.00000
     34     -11.8842      2.00000
     35     -11.7640      2.00000
     36     -11.5170      2.00000
     37     -11.3863      2.00000
     38     -11.2882      2.00000
     39     -11.1985      2.00000
     40     -11.0275      2.00000
     41     -10.9087      2.00000
     42     -10.7525      2.00000
     43     -10.6860      2.00000
     44     -10.5986      2.00000
     45     -10.5139      2.00000
     46     -10.2649      2.00000
     47     -10.1875      2.00000
     48     -10.0157      2.00000
     49      -9.7574      2.00000
     50      -9.6858      2.00000
     51      -9.5145      2.00000
     52      -9.2576      2.00000
     53      -9.1856      2.00000
     54      -9.0148      2.00000
     55      -8.7584      2.00000
     56      -8.6861      2.00000
     57      -8.5153      2.00000
     58      -8.2586      2.00000
     59      -8.1866      2.00000
     60      -8.0159      2.00000
     61      -7.7598      2.00000
     62      -7.6873      2.00000
     63      -7.5164      2.00000
     64      -7.2581      2.00000
     65      -7.1874      2.00000
     66      -7.0151      2.00000
     67      -6.7585      2.00000
     68      -6.6890      2.00000
     69      -6.5125      2.00000
     70      -6.2687      2.00000
     71      -6.1895      2.00000
     72      -6.0005      2.00000
     73      -5.7093      2.00000
     74      -5.6753      2.00000
     75      -5.3391      2.00000
     76      -5.2304      2.00000
     77      -5.1583      2.00000
     78      -4.8908      2.00000
     79      -4.8301      2.00000
     80      -4.7652      1.89307
     81      -4.6850      0.00005
     82      -4.5398      0.00000
     83      -4.3683      0.00000
     84      -4.1992      0.00000
     85      -3.9173      0.00000
     86      -3.8525      0.00000
     87      -3.7257      0.00000
     88      -3.3189      0.00000
     89      -3.1451      0.00000
     90      -3.0722      0.00000
     91      -2.7323      0.00000
     92      -2.6193      0.00000
     93      -2.5561      0.00000
     94      -2.3375      0.00000
     95      -2.1590      0.00000
     96      -2.0605      0.00000
     97      -1.7790      0.00000
     98      -1.6537      0.00000
     99      -1.6422      0.00000
    100      -1.5592      0.00000
    101      -1.3138      0.00000
    102      -1.1622      0.00000
    103      -1.0559      0.00000
    104      -0.9608      0.00000
    105      -0.8256      0.00000
    106      -0.7060      0.00000
    107      -0.6426      0.00000
    108      -0.5520      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.0044      2.00000
      2     -25.9092      2.00000
      3     -25.2048      2.00000
      4     -24.7124      2.00000
      5     -24.2231      2.00000
      6     -23.7159      2.00000
      7     -23.2170      2.00000
      8     -22.7178      2.00000
      9     -22.2180      2.00000
     10     -21.7191      2.00000
     11     -21.2185      2.00000
     12     -20.7199      2.00000
     13     -20.2296      2.00000
     14     -19.6839      2.00000
     15     -19.3096      2.00000
     16     -19.1395      2.00000
     17     -17.7866      2.00000
     18     -17.6518      2.00000
     19     -16.8298      2.00000
     20     -16.4127      2.00000
     21     -15.8978      2.00000
     22     -15.3956      2.00000
     23     -14.8967      2.00000
     24     -14.3969      2.00000
     25     -13.8971      2.00000
     26     -13.3981      2.00000
     27     -12.8980      2.00000
     28     -12.4609      2.00000
     29     -12.3986      2.00000
     30     -12.3679      2.00000
     31     -12.3183      2.00000
     32     -12.1094      2.00000
     33     -11.9052      2.00000
     34     -11.8675      2.00000
     35     -11.7355      2.00000
     36     -11.4968      2.00000
     37     -11.3818      2.00000
     38     -11.2919      2.00000
     39     -11.2327      2.00000
     40     -11.0186      2.00000
     41     -10.9003      2.00000
     42     -10.7717      2.00000
     43     -10.6966      2.00000
     44     -10.5903      2.00000
     45     -10.5049      2.00000
     46     -10.2740      2.00000
     47     -10.2000      2.00000
     48     -10.0049      2.00000
     49      -9.7704      2.00000
     50      -9.6983      2.00000
     51      -9.5042      2.00000
     52      -9.2705      2.00000
     53      -9.1974      2.00000
     54      -9.0046      2.00000
     55      -8.7709      2.00000
     56      -8.6981      2.00000
     57      -8.5051      2.00000
     58      -8.2714      2.00000
     59      -8.1985      2.00000
     60      -8.0058      2.00000
     61      -7.7721      2.00000
     62      -7.6993      2.00000
     63      -7.5065      2.00000
     64      -7.2717      2.00000
     65      -7.1988      2.00000
     66      -7.0048      2.00000
     67      -6.7731      2.00000
     68      -6.7001      2.00000
     69      -6.5024      2.00000
     70      -6.2758      2.00000
     71      -6.2028      2.00000
     72      -5.9853      2.00000
     73      -5.7579      2.00000
     74      -5.6608      2.00000
     75      -5.2816      2.00000
     76      -5.2401      2.00000
     77      -5.1735      2.00000
     78      -4.8849      2.00000
     79      -4.8222      2.00000
     80      -4.7529      1.54372
     81      -4.5929      0.00000
     82      -4.5137      0.00000
     83      -4.3286      0.00000
     84      -4.1786      0.00000
     85      -3.9364      0.00000
     86      -3.7835      0.00000
     87      -3.7107      0.00000
     88      -3.3447      0.00000
     89      -3.1032      0.00000
     90      -3.0465      0.00000
     91      -2.7775      0.00000
     92      -2.5913      0.00000
     93      -2.5178      0.00000
     94      -2.3897      0.00000
     95      -2.1453      0.00000
     96      -1.9936      0.00000
     97      -1.8068      0.00000
     98      -1.6287      0.00000
     99      -1.4823      0.00000
    100      -1.2267      0.00000
    101      -1.1947      0.00000
    102      -1.1221      0.00000
    103      -0.9804      0.00000
    104      -0.6523      0.00000
    105      -0.6263      0.00000
    106      -0.5972      0.00000
    107      -0.5246      0.00000
    108      -0.4822      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.9909      2.00000
      2     -25.9205      2.00000
      3     -25.2041      2.00000
      4     -24.7122      2.00000
      5     -24.2231      2.00000
      6     -23.7157      2.00000
      7     -23.2169      2.00000
      8     -22.7176      2.00000
      9     -22.2179      2.00000
     10     -21.7190      2.00000
     11     -21.2183      2.00000
     12     -20.7197      2.00000
     13     -20.2296      2.00000
     14     -19.6830      2.00000
     15     -19.3079      2.00000
     16     -19.1440      2.00000
     17     -17.7937      2.00000
     18     -17.6616      2.00000
     19     -16.8361      2.00000
     20     -16.4201      2.00000
     21     -15.9034      2.00000
     22     -15.4020      2.00000
     23     -14.9030      2.00000
     24     -14.4032      2.00000
     25     -13.9034      2.00000
     26     -13.4044      2.00000
     27     -12.9043      2.00000
     28     -12.4877      2.00000
     29     -12.4048      2.00000
     30     -12.3617      2.00000
     31     -12.2651      2.00000
     32     -12.1440      2.00000
     33     -11.9115      2.00000
     34     -11.8351      2.00000
     35     -11.7176      2.00000
     36     -11.5156      2.00000
     37     -11.3896      2.00000
     38     -11.2715      2.00000
     39     -11.2165      2.00000
     40     -11.0278      2.00000
     41     -10.9008      2.00000
     42     -10.7584      2.00000
     43     -10.6805      2.00000
     44     -10.5905      2.00000
     45     -10.5164      2.00000
     46     -10.2588      2.00000
     47     -10.1847      2.00000
     48     -10.0160      2.00000
     49      -9.7555      2.00000
     50      -9.6839      2.00000
     51      -9.5152      2.00000
     52      -9.2553      2.00000
     53      -9.1831      2.00000
     54      -9.0155      2.00000
     55      -8.7558      2.00000
     56      -8.6837      2.00000
     57      -8.5160      2.00000
     58      -8.2562      2.00000
     59      -8.1842      2.00000
     60      -8.0168      2.00000
     61      -7.7572      2.00000
     62      -7.6849      2.00000
     63      -7.5175      2.00000
     64      -7.2562      2.00000
     65      -7.1849      2.00000
     66      -7.0158      2.00000
     67      -6.7581      2.00000
     68      -6.6858      2.00000
     69      -6.5152      2.00000
     70      -6.2638      2.00000
     71      -6.1866      2.00000
     72      -5.9979      2.00000
     73      -5.7273      2.00000
     74      -5.6572      2.00000
     75      -5.3166      2.00000
     76      -5.2436      2.00000
     77      -5.1378      2.00000
     78      -4.8762      2.00000
     79      -4.8123      2.00000
     80      -4.7621      1.83632
     81      -4.5955      0.00000
     82      -4.3030      0.00000
     83      -4.0912      0.00000
     84      -4.0283      0.00000
     85      -3.8660      0.00000
     86      -3.5829      0.00000
     87      -3.2576      0.00000
     88      -3.1878      0.00000
     89      -3.1220      0.00000
     90      -2.7731      0.00000
     91      -2.7014      0.00000
     92      -2.5768      0.00000
     93      -2.4596      0.00000
     94      -2.2101      0.00000
     95      -2.1283      0.00000
     96      -2.0497      0.00000
     97      -2.0198      0.00000
     98      -1.8604      0.00000
     99      -1.6514      0.00000
    100      -1.6087      0.00000
    101      -1.5369      0.00000
    102      -1.3917      0.00000
    103      -1.2370      0.00000
    104      -1.1245      0.00000
    105      -1.0748      0.00000
    106      -1.0421      0.00000
    107      -1.0263      0.00000
    108      -0.7580      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.9803      2.00000
      2     -25.9300      2.00000
      3     -25.2036      2.00000
      4     -24.7121      2.00000
      5     -24.2231      2.00000
      6     -23.7156      2.00000
      7     -23.2169      2.00000
      8     -22.7176      2.00000
      9     -22.2178      2.00000
     10     -21.7189      2.00000
     11     -21.2183      2.00000
     12     -20.7196      2.00000
     13     -20.2297      2.00000
     14     -19.6824      2.00000
     15     -19.3065      2.00000
     16     -19.1469      2.00000
     17     -17.7936      2.00000
     18     -17.6688      2.00000
     19     -16.8452      2.00000
     20     -16.4295      2.00000
     21     -15.9126      2.00000
     22     -15.4113      2.00000
     23     -14.9122      2.00000
     24     -14.4124      2.00000
     25     -13.9126      2.00000
     26     -13.4135      2.00000
     27     -12.9135      2.00000
     28     -12.5020      2.00000
     29     -12.4140      2.00000
     30     -12.3927      2.00000
     31     -12.1810      2.00000
     32     -12.0301      2.00000
     33     -11.9207      2.00000
     34     -11.8328      2.00000
     35     -11.7546      2.00000
     36     -11.5319      2.00000
     37     -11.3990      2.00000
     38     -11.2918      2.00000
     39     -11.1451      2.00000
     40     -11.0361      2.00000
     41     -10.9097      2.00000
     42     -10.7641      2.00000
     43     -10.6322      2.00000
     44     -10.5989      2.00000
     45     -10.5281      2.00000
     46     -10.2688      2.00000
     47     -10.1400      2.00000
     48     -10.0283      2.00000
     49      -9.7645      2.00000
     50      -9.6356      2.00000
     51      -9.5273      2.00000
     52      -9.2643      2.00000
     53      -9.1359      2.00000
     54      -9.0276      2.00000
     55      -8.7649      2.00000
     56      -8.6366      2.00000
     57      -8.5281      2.00000
     58      -8.2653      2.00000
     59      -8.1369      2.00000
     60      -8.0288      2.00000
     61      -7.7665      2.00000
     62      -7.6378      2.00000
     63      -7.5293      2.00000
     64      -7.2648      2.00000
     65      -7.1377      2.00000
     66      -7.0279      2.00000
     67      -6.7664      2.00000
     68      -6.6388      2.00000
     69      -6.5290      2.00000
     70      -6.2746      2.00000
     71      -6.1443      2.00000
     72      -6.0146      2.00000
     73      -5.7197      2.00000
     74      -5.6134      2.00000
     75      -5.3488      2.00000
     76      -5.2504      2.00000
     77      -5.1508      2.00000
     78      -4.8743      2.00000
     79      -4.8127      2.00000
     80      -4.7677      1.92668
     81      -4.7032      0.00563
     82      -4.2676      0.00000
     83      -4.0806      0.00000
     84      -3.9227      0.00000
     85      -3.2852      0.00000
     86      -3.2236      0.00000
     87      -3.2129      0.00000
     88      -3.0834      0.00000
     89      -3.0456      0.00000
     90      -2.7488      0.00000
     91      -2.6656      0.00000
     92      -2.6017      0.00000
     93      -2.4135      0.00000
     94      -2.3537      0.00000
     95      -2.3256      0.00000
     96      -2.2603      0.00000
     97      -2.2060      0.00000
     98      -2.1094      0.00000
     99      -1.9346      0.00000
    100      -1.7388      0.00000
    101      -1.6865      0.00000
    102      -1.6051      0.00000
    103      -1.5735      0.00000
    104      -1.4538      0.00000
    105      -1.3013      0.00000
    106      -1.1919      0.00000
    107      -1.1119      0.00000
    108      -1.1015      0.00000

 k-point     8 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.9916      2.00000
      2     -25.9203      2.00000
      3     -25.2040      2.00000
      4     -24.7123      2.00000
      5     -24.2231      2.00000
      6     -23.7157      2.00000
      7     -23.2169      2.00000
      8     -22.7177      2.00000
      9     -22.2179      2.00000
     10     -21.7190      2.00000
     11     -21.2183      2.00000
     12     -20.7197      2.00000
     13     -20.2297      2.00000
     14     -19.6830      2.00000
     15     -19.3076      2.00000
     16     -19.1440      2.00000
     17     -17.7863      2.00000
     18     -17.6635      2.00000
     19     -16.8446      2.00000
     20     -16.4280      2.00000
     21     -15.9127      2.00000
     22     -15.4105      2.00000
     23     -14.9115      2.00000
     24     -14.4117      2.00000
     25     -13.9119      2.00000
     26     -13.4128      2.00000
     27     -12.9128      2.00000
     28     -12.5284      2.00000
     29     -12.4134      2.00000
     30     -12.3714      2.00000
     31     -12.1243      2.00000
     32     -11.9953      2.00000
     33     -11.9201      2.00000
     34     -11.8671      2.00000
     35     -11.7807      2.00000
     36     -11.5272      2.00000
     37     -11.3969      2.00000
     38     -11.3028      2.00000
     39     -11.1368      2.00000
     40     -11.0368      2.00000
     41     -10.9145      2.00000
     42     -10.7640      2.00000
     43     -10.6334      2.00000
     44     -10.6037      2.00000
     45     -10.5244      2.00000
     46     -10.2751      2.00000
     47     -10.1413      2.00000
     48     -10.0264      2.00000
     49      -9.7683      2.00000
     50      -9.6362      2.00000
     51      -9.5252      2.00000
     52      -9.2684      2.00000
     53      -9.1368      2.00000
     54      -9.0254      2.00000
     55      -8.7692      2.00000
     56      -8.6374      2.00000
     57      -8.5260      2.00000
     58      -8.2694      2.00000
     59      -8.1377      2.00000
     60      -8.0266      2.00000
     61      -7.7706      2.00000
     62      -7.6387      2.00000
     63      -7.5269      2.00000
     64      -7.2687      2.00000
     65      -7.1384      2.00000
     66      -7.0257      2.00000
     67      -6.7694      2.00000
     68      -6.6396      2.00000
     69      -6.5257      2.00000
     70      -6.2799      2.00000
     71      -6.1454      2.00000
     72      -6.0153      2.00000
     73      -5.7177      2.00000
     74      -5.6129      2.00000
     75      -5.3588      2.00000
     76      -5.2439      2.00000
     77      -5.1621      2.00000
     78      -4.8834      2.00000
     79      -4.8309      2.00000
     80      -4.7715      1.96080
     81      -4.7254      0.22982
     82      -4.3172      0.00000
     83      -4.1099      0.00000
     84      -4.1063      0.00000
     85      -4.0093      0.00000
     86      -3.6373      0.00000
     87      -3.3051      0.00000
     88      -3.2414      0.00000
     89      -3.1236      0.00000
     90      -2.7695      0.00000
     91      -2.6933      0.00000
     92      -2.6553      0.00000
     93      -2.4085      0.00000
     94      -2.2299      0.00000
     95      -2.2275      0.00000
     96      -2.1607      0.00000
     97      -2.1265      0.00000
     98      -1.7378      0.00000
     99      -1.6877      0.00000
    100      -1.6785      0.00000
    101      -1.6214      0.00000
    102      -1.4573      0.00000
    103      -1.3484      0.00000
    104      -1.1911      0.00000
    105      -1.1306      0.00000
    106      -1.1262      0.00000
    107      -0.9047      0.00000
    108      -0.7848      0.00000

 k-point     9 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.9880      2.00000
      2     -25.9241      2.00000
      3     -25.2040      2.00000
      4     -24.7125      2.00000
      5     -24.2233      2.00000
      6     -23.7159      2.00000
      7     -23.2172      2.00000
      8     -22.7179      2.00000
      9     -22.2181      2.00000
     10     -21.7192      2.00000
     11     -21.2186      2.00000
     12     -20.7199      2.00000
     13     -20.2299      2.00000
     14     -19.6831      2.00000
     15     -19.3073      2.00000
     16     -19.1449      2.00000
     17     -17.7829      2.00000
     18     -17.6600      2.00000
     19     -16.8424      2.00000
     20     -16.4262      2.00000
     21     -15.9123      2.00000
     22     -15.4098      2.00000
     23     -14.9110      2.00000
     24     -14.4112      2.00000
     25     -13.9114      2.00000
     26     -13.4123      2.00000
     27     -12.9122      2.00000
     28     -12.5412      2.00000
     29     -12.4131      2.00000
     30     -12.4017      2.00000
     31     -12.1145      2.00000
     32     -12.0127      2.00000
     33     -11.9195      2.00000
     34     -11.8446      2.00000
     35     -11.7554      2.00000
     36     -11.5479      2.00000
     37     -11.3953      2.00000
     38     -11.2771      2.00000
     39     -11.1340      2.00000
     40     -11.0590      2.00000
     41     -10.9167      2.00000
     42     -10.7470      2.00000
     43     -10.6251      2.00000
     44     -10.6081      2.00000
     45     -10.5449      2.00000
     46     -10.2539      2.00000
     47     -10.1336      2.00000
     48     -10.0471      2.00000
     49      -9.7492      2.00000
     50      -9.6290      2.00000
     51      -9.5453      2.00000
     52      -9.2489      2.00000
     53      -9.1294      2.00000
     54      -9.0458      2.00000
     55      -8.7496      2.00000
     56      -8.6300      2.00000
     57      -8.5463      2.00000
     58      -8.2499      2.00000
     59      -8.1304      2.00000
     60      -8.0470      2.00000
     61      -7.7511      2.00000
     62      -7.6313      2.00000
     63      -7.5478      2.00000
     64      -7.2496      2.00000
     65      -7.1310      2.00000
     66      -7.0476      2.00000
     67      -6.7498      2.00000
     68      -6.6322      2.00000
     69      -6.5457      2.00000
     70      -6.2584      2.00000
     71      -6.1384      2.00000
     72      -6.0313      2.00000
     73      -5.7052      2.00000
     74      -5.6074      2.00000
     75      -5.3844      2.00000
     76      -5.2109      2.00000
     77      -5.1574      2.00000
     78      -4.8840      2.00000
     79      -4.8232      2.00000
     80      -4.7772      1.98615
     81      -4.7654      1.89593
     82      -4.3216      0.00000
     83      -4.2030      0.00000
     84      -3.9604      0.00000
     85      -3.9321      0.00000
     86      -3.5723      0.00000
     87      -3.2538      0.00000
     88      -3.2097      0.00000
     89      -3.1326      0.00000
     90      -2.9945      0.00000
     91      -2.8528      0.00000
     92      -2.6910      0.00000
     93      -2.6062      0.00000
     94      -2.5031      0.00000
     95      -2.2557      0.00000
     96      -2.1956      0.00000
     97      -2.1128      0.00000
     98      -2.0514      0.00000
     99      -1.8966      0.00000
    100      -1.7366      0.00000
    101      -1.5925      0.00000
    102      -1.5509      0.00000
    103      -1.3411      0.00000
    104      -1.2444      0.00000
    105      -1.0850      0.00000
    106      -0.9935      0.00000
    107      -0.7718      0.00000
    108      -0.7347      0.00000

 k-point    10 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.9916      2.00000
      2     -25.9207      2.00000
      3     -25.2043      2.00000
      4     -24.7125      2.00000
      5     -24.2233      2.00000
      6     -23.7160      2.00000
      7     -23.2172      2.00000
      8     -22.7179      2.00000
      9     -22.2181      2.00000
     10     -21.7192      2.00000
     11     -21.2186      2.00000
     12     -20.7200      2.00000
     13     -20.2299      2.00000
     14     -19.6833      2.00000
     15     -19.3078      2.00000
     16     -19.1439      2.00000
     17     -17.7873      2.00000
     18     -17.6560      2.00000
     19     -16.8340      2.00000
     20     -16.4180      2.00000
     21     -15.9031      2.00000
     22     -15.4010      2.00000
     23     -14.9022      2.00000
     24     -14.4024      2.00000
     25     -13.9026      2.00000
     26     -13.4035      2.00000
     27     -12.9034      2.00000
     28     -12.5203      2.00000
     29     -12.4041      2.00000
     30     -12.3775      2.00000
     31     -12.2205      2.00000
     32     -12.1531      2.00000
     33     -11.9107      2.00000
     34     -11.8195      2.00000
     35     -11.7149      2.00000
     36     -11.5235      2.00000
     37     -11.3874      2.00000
     38     -11.2756      2.00000
     39     -11.2024      2.00000
     40     -11.0415      2.00000
     41     -10.9049      2.00000
     42     -10.7471      2.00000
     43     -10.6731      2.00000
     44     -10.5962      2.00000
     45     -10.5281      2.00000
     46     -10.2500      2.00000
     47     -10.1762      2.00000
     48     -10.0285      2.00000
     49      -9.7468      2.00000
     50      -9.6752      2.00000
     51      -9.5276      2.00000
     52      -9.2463      2.00000
     53      -9.1745      2.00000
     54      -9.0280      2.00000
     55      -8.7469      2.00000
     56      -8.6751      2.00000
     57      -8.5285      2.00000
     58      -8.2473      2.00000
     59      -8.1756      2.00000
     60      -8.0293      2.00000
     61      -7.7482      2.00000
     62      -7.6763      2.00000
     63      -7.5300      2.00000
     64      -7.2474      2.00000
     65      -7.1762      2.00000
     66      -7.0293      2.00000
     67      -6.7480      2.00000
     68      -6.6778      2.00000
     69      -6.5277      2.00000
     70      -6.2534      2.00000
     71      -6.1786      2.00000
     72      -6.0090      2.00000
     73      -5.7196      2.00000
     74      -5.6511      2.00000
     75      -5.3351      2.00000
     76      -5.2073      2.00000
     77      -5.1587      2.00000
     78      -4.8801      2.00000
     79      -4.8085      2.00000
     80      -4.7475      1.28015
     81      -4.6238      0.00000
     82      -4.3195      0.00000
     83      -4.1660      0.00000
     84      -4.1380      0.00000
     85      -3.8519      0.00000
     86      -3.7137      0.00000
     87      -3.3461      0.00000
     88      -3.2294      0.00000
     89      -3.1415      0.00000
     90      -2.8623      0.00000
     91      -2.7128      0.00000
     92      -2.6277      0.00000
     93      -2.4368      0.00000
     94      -2.2802      0.00000
     95      -2.1552      0.00000
     96      -2.1532      0.00000
     97      -2.0695      0.00000
     98      -1.7638      0.00000
     99      -1.7415      0.00000
    100      -1.6276      0.00000
    101      -1.5629      0.00000
    102      -1.5016      0.00000
    103      -1.3331      0.00000
    104      -1.1442      0.00000
    105      -1.0644      0.00000
    106      -1.0433      0.00000
    107      -0.9381      0.00000
    108      -0.7796      0.00000

 k-point    11 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.9874      2.00000
      2     -25.9240      2.00000
      3     -25.2042      2.00000
      4     -24.7124      2.00000
      5     -24.2233      2.00000
      6     -23.7159      2.00000
      7     -23.2171      2.00000
      8     -22.7179      2.00000
      9     -22.2181      2.00000
     10     -21.7192      2.00000
     11     -21.2185      2.00000
     12     -20.7199      2.00000
     13     -20.2299      2.00000
     14     -19.6831      2.00000
     15     -19.3075      2.00000
     16     -19.1451      2.00000
     17     -17.7941      2.00000
     18     -17.6567      2.00000
     19     -16.8297      2.00000
     20     -16.4142      2.00000
     21     -15.8972      2.00000
     22     -15.3960      2.00000
     23     -14.8969      2.00000
     24     -14.3971      2.00000
     25     -13.8973      2.00000
     26     -13.3982      2.00000
     27     -12.8982      2.00000
     28     -12.4329      2.00000
     29     -12.4138      2.00000
     30     -12.3986      2.00000
     31     -12.3599      2.00000
     32     -12.2031      2.00000
     33     -11.9054      2.00000
     34     -11.7900      2.00000
     35     -11.7090      2.00000
     36     -11.4857      2.00000
     37     -11.3837      2.00000
     38     -11.2960      2.00000
     39     -11.2521      2.00000
     40     -11.0135      2.00000
     41     -10.8944      2.00000
     42     -10.7647      2.00000
     43     -10.6994      2.00000
     44     -10.5849      2.00000
     45     -10.5023      2.00000
     46     -10.2627      2.00000
     47     -10.2022      2.00000
     48     -10.0006      2.00000
     49      -9.7622      2.00000
     50      -9.7023      2.00000
     51      -9.5010      2.00000
     52      -9.2611      2.00000
     53      -9.2009      2.00000
     54      -9.0012      2.00000
     55      -8.7617      2.00000
     56      -8.7015      2.00000
     57      -8.5016      2.00000
     58      -8.2622      2.00000
     59      -8.2021      2.00000
     60      -8.0025      2.00000
     61      -7.7628      2.00000
     62      -7.7028      2.00000
     63      -7.5028      2.00000
     64      -7.2628      2.00000
     65      -7.2025      2.00000
     66      -7.0010      2.00000
     67      -6.7641      2.00000
     68      -6.7037      2.00000
     69      -6.5011      2.00000
     70      -6.2640      2.00000
     71      -6.2057      2.00000
     72      -5.9778      2.00000
     73      -5.7496      2.00000
     74      -5.6621      2.00000
     75      -5.2639      2.00000
     76      -5.2270      2.00000
     77      -5.1742      2.00000
     78      -4.8733      2.00000
     79      -4.7904      1.99932
     80      -4.7382      0.76774
     81      -4.3932      0.00000
     82      -4.2874      0.00000
     83      -4.0992      0.00000
     84      -3.8566      0.00000
     85      -3.8257      0.00000
     86      -3.7082      0.00000
     87      -3.2187      0.00000
     88      -3.0768      0.00000
     89      -3.0495      0.00000
     90      -2.9534      0.00000
     91      -2.7607      0.00000
     92      -2.6862      0.00000
     93      -2.5504      0.00000
     94      -2.4852      0.00000
     95      -2.1654      0.00000
     96      -2.0869      0.00000
     97      -1.9843      0.00000
     98      -1.9776      0.00000
     99      -1.7495      0.00000
    100      -1.6182      0.00000
    101      -1.4799      0.00000
    102      -1.3771      0.00000
    103      -1.1301      0.00000
    104      -1.0887      0.00000
    105      -0.9776      0.00000
    106      -0.8525      0.00000
    107      -0.7071      0.00000
    108      -0.6694      0.00000

 k-point    12 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.9805      2.00000
      2     -25.9303      2.00000
      3     -25.2039      2.00000
      4     -24.7124      2.00000
      5     -24.2233      2.00000
      6     -23.7159      2.00000
      7     -23.2171      2.00000
      8     -22.7178      2.00000
      9     -22.2180      2.00000
     10     -21.7191      2.00000
     11     -21.2185      2.00000
     12     -20.7199      2.00000
     13     -20.2299      2.00000
     14     -19.6828      2.00000
     15     -19.3066      2.00000
     16     -19.1469      2.00000
     17     -17.7940      2.00000
     18     -17.6611      2.00000
     19     -16.8354      2.00000
     20     -16.4201      2.00000
     21     -15.9029      2.00000
     22     -15.4017      2.00000
     23     -14.9026      2.00000
     24     -14.4028      2.00000
     25     -13.9030      2.00000
     26     -13.4039      2.00000
     27     -12.9039      2.00000
     28     -12.4947      2.00000
     29     -12.4044      2.00000
     30     -12.3811      2.00000
     31     -12.2773      2.00000
     32     -12.1863      2.00000
     33     -11.9112      2.00000
     34     -11.7819      2.00000
     35     -11.7130      2.00000
     36     -11.5068      2.00000
     37     -11.3895      2.00000
     38     -11.2909      2.00000
     39     -11.2172      2.00000
     40     -11.0236      2.00000
     41     -10.8999      2.00000
     42     -10.7537      2.00000
     43     -10.6799      2.00000
     44     -10.5902      2.00000
     45     -10.5141      2.00000
     46     -10.2546      2.00000
     47     -10.1833      2.00000
     48     -10.0130      2.00000
     49      -9.7529      2.00000
     50      -9.6828      2.00000
     51      -9.5131      2.00000
     52      -9.2518      2.00000
     53      -9.1819      2.00000
     54      -9.0133      2.00000
     55      -8.7525      2.00000
     56      -8.6825      2.00000
     57      -8.5137      2.00000
     58      -8.2529      2.00000
     59      -8.1830      2.00000
     60      -8.0145      2.00000
     61      -7.7539      2.00000
     62      -7.6837      2.00000
     63      -7.5147      2.00000
     64      -7.2530      2.00000
     65      -7.1838      2.00000
     66      -7.0133      2.00000
     67      -6.7543      2.00000
     68      -6.6849      2.00000
     69      -6.5144      2.00000
     70      -6.2591      2.00000
     71      -6.1852      2.00000
     72      -5.9946      2.00000
     73      -5.7198      2.00000
     74      -5.6574      2.00000
     75      -5.3138      2.00000
     76      -5.2304      2.00000
     77      -5.1431      2.00000
     78      -4.8730      2.00000
     79      -4.7916      1.99949
     80      -4.7453      1.16180
     81      -4.4946      0.00000
     82      -4.2924      0.00000
     83      -4.0670      0.00000
     84      -3.8941      0.00000
     85      -3.4580      0.00000
     86      -3.2982      0.00000
     87      -3.2007      0.00000
     88      -3.1153      0.00000
     89      -3.0609      0.00000
     90      -2.8963      0.00000
     91      -2.6819      0.00000
     92      -2.5986      0.00000
     93      -2.4994      0.00000
     94      -2.3293      0.00000
     95      -2.2264      0.00000
     96      -2.2232      0.00000
     97      -2.1245      0.00000
     98      -2.0554      0.00000
     99      -2.0096      0.00000
    100      -1.7520      0.00000
    101      -1.6212      0.00000
    102      -1.5957      0.00000
    103      -1.5505      0.00000
    104      -1.4247      0.00000
    105      -1.3662      0.00000
    106      -1.1246      0.00000
    107      -1.0616      0.00000
    108      -0.9530      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.9809      2.00000
      2     -25.9303      2.00000
      3     -25.2038      2.00000
      4     -24.7124      2.00000
      5     -24.2233      2.00000
      6     -23.7159      2.00000
      7     -23.2171      2.00000
      8     -22.7178      2.00000
      9     -22.2180      2.00000
     10     -21.7191      2.00000
     11     -21.2185      2.00000
     12     -20.7199      2.00000
     13     -20.2300      2.00000
     14     -19.6827      2.00000
     15     -19.3065      2.00000
     16     -19.1468      2.00000
     17     -17.7871      2.00000
     18     -17.6632      2.00000
     19     -16.8432      2.00000
     20     -16.4275      2.00000
     21     -15.9123      2.00000
     22     -15.4103      2.00000
     23     -14.9113      2.00000
     24     -14.4115      2.00000
     25     -13.9117      2.00000
     26     -13.4126      2.00000
     27     -12.9126      2.00000
     28     -12.5212      2.00000
     29     -12.4136      2.00000
     30     -12.4095      2.00000
     31     -12.1664      2.00000
     32     -12.0295      2.00000
     33     -11.9199      2.00000
     34     -11.8167      2.00000
     35     -11.7451      2.00000
     36     -11.5365      2.00000
     37     -11.3967      2.00000
     38     -11.2921      2.00000
     39     -11.1360      2.00000
     40     -11.0502      2.00000
     41     -10.9137      2.00000
     42     -10.7528      2.00000
     43     -10.6254      2.00000
     44     -10.6045      2.00000
     45     -10.5388      2.00000
     46     -10.2588      2.00000
     47     -10.1335      2.00000
     48     -10.0397      2.00000
     49      -9.7549      2.00000
     50      -9.6292      2.00000
     51      -9.5387      2.00000
     52      -9.2542      2.00000
     53      -9.1295      2.00000
     54      -9.0390      2.00000
     55      -8.7550      2.00000
     56      -8.6301      2.00000
     57      -8.5395      2.00000
     58      -8.2554      2.00000
     59      -8.1305      2.00000
     60      -8.0402      2.00000
     61      -7.7564      2.00000
     62      -7.6314      2.00000
     63      -7.5407      2.00000
     64      -7.2550      2.00000
     65      -7.1311      2.00000
     66      -7.0403      2.00000
     67      -6.7556      2.00000
     68      -6.6324      2.00000
     69      -6.5404      2.00000
     70      -6.2632      2.00000
     71      -6.1380      2.00000
     72      -6.0256      2.00000
     73      -5.7110      2.00000
     74      -5.6061      2.00000
     75      -5.3711      2.00000
     76      -5.2208      2.00000
     77      -5.1536      2.00000
     78      -4.8794      2.00000
     79      -4.8130      2.00000
     80      -4.7590      1.75907
     81      -4.7139      0.04423
     82      -4.3000      0.00000
     83      -4.1495      0.00000
     84      -3.9569      0.00000
     85      -3.3765      0.00000
     86      -3.3607      0.00000
     87      -3.3229      0.00000
     88      -3.2796      0.00000
     89      -3.0830      0.00000
     90      -2.8869      0.00000
     91      -2.6974      0.00000
     92      -2.6328      0.00000
     93      -2.5682      0.00000
     94      -2.5102      0.00000
     95      -2.2433      0.00000
     96      -2.2107      0.00000
     97      -2.1238      0.00000
     98      -2.0751      0.00000
     99      -1.9143      0.00000
    100      -1.8452      0.00000
    101      -1.7115      0.00000
    102      -1.6374      0.00000
    103      -1.5934      0.00000
    104      -1.3149      0.00000
    105      -1.2114      0.00000
    106      -1.1444      0.00000
    107      -1.1155      0.00000
    108      -1.0302      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
 10.539  14.022   0.001  -0.001   0.002  -0.005   0.006  -0.010
 14.022  18.656   0.001  -0.002   0.003  -0.007   0.009  -0.013
  0.001   0.001  -4.614   0.007  -0.009   9.022  -0.011   0.013
 -0.001  -0.002   0.007  -4.621   0.014  -0.011   9.034  -0.022
  0.002   0.003  -0.009   0.014  -4.627   0.013  -0.022   9.043
 -0.005  -0.007   9.022  -0.011   0.013 -19.795   0.016  -0.020
  0.006   0.009  -0.011   9.034  -0.022   0.016 -19.812   0.033
 -0.010  -0.013   0.013  -0.022   9.043  -0.020   0.033 -19.826
 total augmentation occupancy for first ion, spin component:           1
  8.579  -3.849   0.434  -0.679   0.873   0.081  -0.128   0.162
 -3.849   1.848  -0.269   0.417  -0.541  -0.049   0.077  -0.098
  0.434  -0.269   1.348  -0.234   0.293   0.095  -0.037   0.045
 -0.679   0.417  -0.234   1.588  -0.471  -0.037   0.133  -0.074
  0.873  -0.541   0.293  -0.471   1.795   0.045  -0.074   0.164
  0.081  -0.049   0.095  -0.037   0.045   0.008  -0.005   0.007
 -0.128   0.077  -0.037   0.133  -0.074  -0.005   0.013  -0.011
  0.162  -0.098   0.045  -0.074   0.164   0.007  -0.011   0.018


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


    CHARGE:  cpu time      5.0450: real time      5.0827
    FORLOC:  cpu time      0.3991: real time      0.4009
    FORNL :  cpu time     10.2933: real time     10.3840
    STRESS:  cpu time     49.0138: real time     49.4474
    FORCOR:  cpu time      1.7316: real time      1.7410
    FORHAR:  cpu time      0.7662: real time      0.7706
    MIXING:  cpu time      0.0899: real time      0.0907
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         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)   -2.97328

 E6    (eV) :    -2.2181
 E8    (eV) :    -0.7552
 % E8        : 25.40
    FORVDW:  cpu time      0.2471: real time      0.2486

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    56.53956    56.53956    56.53956
  Ewald  167470.66349165656.43403************  1261.77563  -973.47656 -2082.88318
  Hartree168312.07464167831.77237************   361.56898  -264.40194  -607.02677
  E(xc)    -613.72340  -622.82215  -618.04427     6.12050    -4.80243    -9.97632
  Local  ************************333242.12786 -1480.55801  1121.34118  2453.46032
  n-local  -267.56379  -232.48060  -251.57120   -22.89838    18.11279    36.41909
  augment     8.82939     8.97904     8.87111    -0.10152     0.14001     0.29311
  Kinetic  2545.16790  2733.99525  2633.06352  -124.46191   102.08186   207.54535
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.54341    -3.69623    -3.27913     0.13109    -0.06655    -0.20340
  -------------------------------------------------------------------------------------
  Total       2.80778     0.62110     1.49204     1.57638    -1.07164    -2.37179
  in kB       2.23157     0.49364     1.18585     1.25288    -0.85172    -1.88506
  external pressure =        1.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2015.87
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -76.595912855-37.912919641 61.785730871     0.000000000  0.000000000  0.016184967

  length of vectors
     5.846349083  6.376181981105.459944439     0.248841019  0.210234001  0.016184967


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.103E+03 0.526E+02 -.108E+04   -.107E+03 -.544E+02 0.108E+04   0.331E+01 0.167E+01 -.233E+01   -.111E-02 -.550E-03 0.110E-01
   0.975E+02 0.482E+02 -.487E+03   -.102E+03 -.503E+02 0.491E+03   0.446E+01 0.220E+01 -.346E+01   0.118E-04 0.617E-04 0.250E-01
   0.948E+02 0.434E+02 -.946E+03   -.992E+02 -.456E+02 0.950E+03   0.455E+01 0.225E+01 -.337E+01   0.155E-03 -.387E-03 0.183E-01
   0.975E+02 0.483E+02 -.337E+03   -.102E+03 -.504E+02 0.341E+03   0.446E+01 0.220E+01 -.346E+01   -.249E-04 -.198E-04 0.264E-01
   0.975E+02 0.483E+02 0.114E+03   -.102E+03 -.504E+02 -.110E+03   0.446E+01 0.220E+01 -.346E+01   -.414E-04 -.239E-04 0.294E-01
   0.975E+02 0.483E+02 -.362E+02   -.102E+03 -.504E+02 0.402E+02   0.446E+01 0.220E+01 -.346E+01   -.999E-08 -.123E-05 0.288E-01
   0.976E+02 0.482E+02 0.415E+03   -.102E+03 -.503E+02 -.411E+03   0.446E+01 0.220E+01 -.346E+01   -.191E-03 -.274E-04 0.296E-01
   0.975E+02 0.483E+02 -.187E+03   -.102E+03 -.504E+02 0.191E+03   0.446E+01 0.220E+01 -.346E+01   -.489E-04 -.299E-04 0.277E-01
   0.975E+02 0.483E+02 0.265E+03   -.102E+03 -.504E+02 -.261E+03   0.446E+01 0.220E+01 -.346E+01   -.754E-04 -.399E-04 0.296E-01
   0.970E+02 0.500E+02 0.720E+03   -.101E+03 -.521E+02 -.716E+03   0.448E+01 0.223E+01 -.343E+01   0.225E-03 -.784E-04 0.257E-01
   0.977E+02 0.490E+02 -.787E+03   -.102E+03 -.511E+02 0.791E+03   0.441E+01 0.217E+01 -.342E+01   0.156E-03 0.473E-03 0.221E-01
   0.976E+02 0.484E+02 -.638E+03   -.102E+03 -.504E+02 0.642E+03   0.447E+01 0.221E+01 -.345E+01   -.920E-04 -.181E-03 0.234E-01
   0.974E+02 0.452E+02 0.861E+03   -.102E+03 -.475E+02 -.857E+03   0.431E+01 0.216E+01 -.322E+01   -.610E-02 -.268E-02 0.238E-01
   0.976E+02 0.481E+02 0.565E+03   -.102E+03 -.502E+02 -.561E+03   0.447E+01 0.221E+01 -.347E+01   -.138E-03 -.176E-03 0.288E-01
   0.102E+03 0.520E+02 0.975E+03   -.107E+03 -.545E+02 -.971E+03   0.431E+01 0.208E+01 -.339E+01   -.108E-01 -.548E-02 0.163E-01
   0.107E+03 0.518E+02 -.117E+04   -.110E+03 -.536E+02 0.118E+04   0.241E+01 0.122E+01 -.177E+01   0.270E-02 0.211E-02 -.121E-02
   0.238E+02 0.118E+02 0.122E+03   -.280E+02 -.139E+02 -.119E+03   0.438E+01 0.217E+01 -.349E+01   0.569E-04 0.296E-05 0.721E-02
   0.338E+02 0.165E+02 -.291E+03   -.377E+02 -.185E+02 0.294E+03   0.433E+01 0.215E+01 -.342E+01   -.447E-04 -.108E-03 0.135E-02
   0.238E+02 0.118E+02 -.103E+03   -.280E+02 -.139E+02 0.107E+03   0.438E+01 0.217E+01 -.349E+01   0.273E-04 0.666E-05 0.636E-02
   0.238E+02 0.118E+02 0.954E+01   -.280E+02 -.139E+02 -.614E+01   0.438E+01 0.217E+01 -.349E+01   0.126E-04 0.682E-05 0.726E-02
   0.240E+02 0.112E+02 0.197E+03   -.282E+02 -.133E+02 -.193E+03   0.439E+01 0.217E+01 -.348E+01   -.847E-03 -.314E-03 0.667E-02
   0.346E+02 0.168E+02 -.305E+03   -.384E+02 -.186E+02 0.308E+03   0.430E+01 0.213E+01 -.342E+01   0.170E-02 0.981E-03 -.229E-02
   0.238E+02 0.118E+02 -.141E+03   -.280E+02 -.138E+02 0.144E+03   0.438E+01 0.217E+01 -.349E+01   0.404E-04 0.428E-04 0.603E-02
   0.238E+02 0.118E+02 -.281E+02   -.280E+02 -.139E+02 0.315E+02   0.438E+01 0.217E+01 -.349E+01   0.153E-04 0.797E-05 0.704E-02
   0.238E+02 0.118E+02 0.847E+02   -.280E+02 -.138E+02 -.813E+02   0.438E+01 0.217E+01 -.349E+01   0.135E-04 0.139E-04 0.736E-02
   0.238E+02 0.122E+02 -.216E+03   -.280E+02 -.143E+02 0.219E+03   0.438E+01 0.217E+01 -.349E+01   0.128E-03 0.195E-03 0.515E-02
   0.239E+02 0.118E+02 -.179E+03   -.281E+02 -.139E+02 0.182E+03   0.438E+01 0.217E+01 -.348E+01   -.468E-04 -.798E-04 0.567E-02
   0.238E+02 0.118E+02 -.656E+02   -.280E+02 -.139E+02 0.691E+02   0.438E+01 0.217E+01 -.349E+01   0.292E-04 0.137E-04 0.672E-02
   0.236E+02 0.119E+02 0.160E+03   -.277E+02 -.139E+02 -.157E+03   0.438E+01 0.217E+01 -.349E+01   0.175E-03 0.995E-04 0.693E-02
   0.267E+02 0.141E+02 0.232E+03   -.310E+02 -.162E+02 -.228E+03   0.439E+01 0.217E+01 -.351E+01   -.207E-02 -.109E-02 0.487E-02
   0.214E+02 0.948E+01 -.254E+03   -.256E+02 -.116E+02 0.258E+03   0.438E+01 0.217E+01 -.348E+01   -.474E-03 -.311E-03 0.408E-02
   0.238E+02 0.118E+02 0.471E+02   -.280E+02 -.139E+02 -.437E+02   0.438E+01 0.217E+01 -.349E+01   0.515E-05 0.558E-05 0.738E-02
   -.102E+03 -.503E+02 -.701E+03   0.130E+03 0.641E+02 0.679E+03   -.275E+02 -.136E+02 0.229E+02   0.873E-04 0.381E-03 0.287E-01
   -.101E+03 -.520E+02 -.896E+03   0.128E+03 0.658E+02 0.874E+03   -.273E+02 -.135E+02 0.229E+02   -.381E-04 -.519E-03 0.258E-01
   -.102E+03 -.503E+02 -.514E+03   0.130E+03 0.641E+02 0.492E+03   -.275E+02 -.136E+02 0.229E+02   0.112E-03 -.363E-04 0.302E-01
   -.102E+03 -.504E+02 0.238E+03   0.130E+03 0.642E+02 -.260E+03   -.275E+02 -.136E+02 0.229E+02   -.131E-04 -.375E-05 0.365E-01
   -.102E+03 -.504E+02 -.138E+03   0.130E+03 0.642E+02 0.116E+03   -.275E+02 -.136E+02 0.229E+02   0.251E-04 0.157E-04 0.339E-01
   -.102E+03 -.504E+02 0.496E+02   0.130E+03 0.642E+02 -.717E+02   -.275E+02 -.136E+02 0.229E+02   -.878E-04 -.428E-04 0.355E-01
   -.103E+03 -.471E+02 -.107E+04   0.131E+03 0.611E+02 0.105E+04   -.277E+02 -.137E+02 0.234E+02   -.888E-03 0.319E-03 0.197E-01
   -.102E+03 -.504E+02 0.426E+03   0.130E+03 0.642E+02 -.448E+03   -.275E+02 -.136E+02 0.229E+02   -.523E-04 -.341E-04 0.370E-01
   -.102E+03 -.503E+02 0.614E+03   0.130E+03 0.641E+02 -.636E+03   -.275E+02 -.136E+02 0.229E+02   -.809E-04 -.763E-04 0.369E-01
   -.102E+03 -.505E+02 0.802E+03   0.130E+03 0.643E+02 -.824E+03   -.275E+02 -.136E+02 0.229E+02   -.149E-03 0.812E-04 0.368E-01
   -.102E+03 -.515E+02 0.988E+03   0.130E+03 0.653E+02 -.101E+04   -.275E+02 -.136E+02 0.229E+02   -.352E-03 -.126E-03 0.354E-01
   -.977E+02 -.438E+02 0.119E+04   0.125E+03 0.575E+02 -.121E+04   -.272E+02 -.134E+02 0.230E+02   -.511E-03 -.634E-03 0.278E-01
   -.114E+03 -.577E+02 0.136E+04   0.144E+03 0.726E+02 -.138E+04   -.289E+02 -.143E+02 0.240E+02   0.308E-02 0.205E-02 0.143E-01
   -.117E+03 -.570E+02 0.146E+04   0.148E+03 0.723E+02 -.148E+04   -.299E+02 -.146E+02 0.248E+02   0.977E-02 0.410E-02 -.562E-02
   -.102E+03 -.504E+02 -.326E+03   0.130E+03 0.643E+02 0.304E+03   -.275E+02 -.136E+02 0.229E+02   0.506E-04 0.560E-04 0.322E-01
   -.110E+03 -.564E+02 -.122E+04   0.139E+03 0.706E+02 0.120E+04   -.272E+02 -.135E+02 0.226E+02   -.456E-02 -.102E-02 0.111E-01
 -----------------------------------------------------------------------------------------------
   0.319E+03 0.158E+03 -.240E+03   -.227E-12 0.398E-12 -.273E-11   -.305E+03 -.151E+03 0.262E+03   -.102E-01 -.304E-02 0.889E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -49.46641    -24.48455     39.90185        -0.394262     -0.223073      0.265220
    -43.29832    -21.43151     34.92639        -0.053326     -0.027684      0.131595
    -43.45919    -20.93093     38.65798        -0.156047     -0.081684      0.284790
    -37.29110    -17.87789     33.68252        -0.054129     -0.028324      0.131550
    -37.13023    -18.37847     29.95092        -0.053655     -0.028096      0.131655
    -34.20706    -16.35137     31.19479        -0.053727     -0.028099      0.131592
    -34.04618    -16.85195     27.46319        -0.055080     -0.028665      0.134248
    -40.21428    -19.90499     32.43866        -0.053658     -0.028108      0.131376
    -31.12301    -14.82485     28.70706        -0.053351     -0.027983      0.131955
    -30.96214    -15.32543     24.97546        -0.058824     -0.040056      0.108447
    -46.38237    -22.95803     37.41412        -0.065938     -0.033817      0.139749
    -40.37515    -19.40441     36.17025        -0.056143     -0.030089      0.131234
    -24.95492    -11.77181     23.73160        -0.598135     -0.305334      0.499723
    -28.03896    -13.29833     26.21933        -0.053851     -0.028071      0.134572
    -27.87809    -13.79891     22.48773        -1.036532     -0.491322      0.896378
    -46.54324    -22.45745     41.14572        -1.354174     -0.673649      1.209848
    -28.83239    -13.69106     26.85934        -0.088007     -0.045320     -0.532746
    -50.25984    -24.87727     40.54187         0.096901      0.046994     -0.613363
    -38.08453    -18.27062     34.32254        -0.085003     -0.044264     -0.536081
    -37.92366    -18.77119     30.59094        -0.086177     -0.044782     -0.535064
    -25.74835    -12.16454     24.37161        -0.107836     -0.048748     -0.516185
    -47.33667    -22.85018     41.78573         0.247464      0.125260     -0.750094
    -44.09175    -21.82423     35.56640        -0.086634     -0.044542     -0.535108
    -35.00048    -16.74410     31.83481        -0.086111     -0.044742     -0.535191
    -34.83961    -17.24467     28.10321        -0.085984     -0.044618     -0.534723
    -47.17580    -23.35075     38.05413        -0.050753     -0.022144     -0.558135
    -41.16858    -19.79714     36.81027        -0.092916     -0.050361     -0.533252
    -41.00771    -20.29771     33.07867        -0.086386     -0.044938     -0.535225
    -31.75557    -15.71815     25.61548        -0.080715     -0.043541     -0.545394
    -28.67152    -14.19163     23.12775        -0.169305     -0.092136     -0.481343
    -44.25262    -21.32366     39.29800        -0.158683     -0.076542     -0.482517
    -31.91644    -15.21758     29.34707        -0.086043     -0.044808     -0.535270
    -45.53991    -22.54103     36.73456         0.136307      0.068448      0.398929
    -42.61674    -20.51394     37.97842         0.288333      0.157715      0.297824
    -39.53269    -18.98742     35.49069         0.143299      0.075467      0.402816
    -33.36460    -15.93438     30.51523         0.139708      0.072828      0.403976
    -36.44865    -17.46090     33.00296         0.139860      0.072837      0.403685
    -39.37182    -19.48799     31.75909         0.139859      0.072923      0.403903
    -48.62396    -24.06755     39.22229         0.183545      0.108982      0.442280
    -36.28777    -17.96147     29.27136         0.139675      0.072717      0.403984
    -30.28055    -14.40786     28.02750         0.140637      0.073635      0.404977
    -33.20373    -16.43495     26.78363         0.138272      0.072508      0.407138
    -27.19651    -12.88134     25.53977         0.144030      0.070661      0.403889
    -30.11968    -14.90843     24.29590         0.192425      0.098763      0.382552
    -24.11246    -11.35482     23.05203         0.785820      0.394814     -0.105575
    -27.03564    -13.38191     21.80817         1.199948      0.581548     -0.496577
    -42.45587    -21.01451     34.24682         0.139924      0.072733      0.402621
    -45.70078    -22.04046     40.46615         1.105380      0.556705     -0.390662
 -----------------------------------------------------------------------------------
    total drift:                               14.353006      7.104305     22.150046


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -319.59144395 eV

  energy  without entropy=     -319.58461239  energy(sigma->0) =     -319.58802817
 


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


    POTLOK:  cpu time      1.5407: real time      1.5508


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


 writing wavefunctions
     LOOP+:  cpu time   1636.2470: real time   1649.3989
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   583807. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     101040. kBytes
   fftplans  :     100352. kBytes
   grid      :     178059. kBytes
   one-center:         36. kBytes
   wavefun   :     174320. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1734.337
                            User time (sec):     1648.721
                          System time (sec):       85.616
                         Elapsed time (sec):     1748.521
  
                   Maximum memory used (kb):     1037860.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       448330
                          Major page faults:          115
                 Voluntary context switches:         1315
