 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  17:12:11
 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  0.736-  35 1.09  67 1.16
   2  0.000  0.000  0.656-  38 1.09  50 1.16
   3  0.500  0.500  0.696-  39 1.09  49 1.16
   4  0.000  0.000  0.495-  32 1.09  66 1.16
   5  0.500  0.500  0.455-  34 1.09  65 1.16
   6  0.000  0.000  0.414-  33 1.09  62 1.16
   7  0.500  0.500  0.535-  25 1.09  69 1.16
   8  0.500  0.500  0.414-  40 1.09  63 1.16
   9  0.000  0.000  0.374-  41 1.09  60 1.16
  10  0.000  0.000  0.535-  30 1.09  68 1.16
  11  0.000  0.000  0.455-  43 1.09  64 1.16
  12  0.500  0.500  0.374-  44 1.09  61 1.16
  13  0.500  0.500  0.575-  27 1.09  55 1.16
  14  0.000  0.000  0.696-  48 1.09  52 1.16
  15  0.500  0.500  0.294-  36 1.09  57 1.16
  16  0.500  0.500  0.615-  37 1.09  53 1.16
  17  0.000  0.000  0.575-  29 1.09  70 1.16
  18  0.000  0.000  0.615-  26 1.09  71 1.16
  19  0.000  0.000  0.294-  47 1.09  56 1.16
  20  0.000  0.000  0.334-  45 1.09  58 1.16
  21  0.500  0.500  0.495-  28 1.09  54 1.16
  22  0.500  0.500  0.334-  46 1.09  59 1.16
  23  0.500  0.500  0.656-  31 1.09  51 1.16
  24  0.500  0.500  0.736-  42 1.09  72 1.16
  25  0.500  0.500  0.545-   7 1.09
  26  0.000  0.000  0.626-  18 1.09
  27  0.500  0.500  0.586-  13 1.09
  28  0.500  0.500  0.505-  21 1.09
  29  0.000  0.000  0.586-  17 1.09
  30  0.000  0.000  0.545-  10 1.09
  31  0.500  0.500  0.666-  23 1.09
  32  0.000  0.000  0.505-   4 1.09
  33  0.000  0.000  0.425-   6 1.09
  34  0.500  0.500  0.465-   5 1.09
  35  0.000  0.000  0.746-   1 1.09
  36  0.500  0.500  0.304-  15 1.09
  37  0.500  0.500  0.626-  16 1.09
  38  0.000  0.000  0.666-   2 1.09
  39  0.500  0.500  0.706-   3 1.09
  40  0.500  0.500  0.425-   8 1.09
  41  0.000  0.000  0.385-   9 1.09
  42  0.500  0.500  0.746-  24 1.09
  43  0.000  0.000  0.465-  11 1.09
  44  0.500  0.500  0.385-  12 1.09
  45  0.000  0.000  0.344-  20 1.09
  46  0.500  0.500  0.344-  22 1.09
  47  0.000  0.000  0.304-  19 1.09
  48  0.000  0.000  0.706-  14 1.09
  49  0.500  0.500  0.685-   3 1.16
  50  0.000  0.000  0.645-   2 1.16
  51  0.500  0.500  0.645-  23 1.16
  52  0.000  0.000  0.685-  14 1.16
  53  0.500  0.500  0.604-  16 1.16
  54  0.500  0.500  0.484-  21 1.16
  55  0.500  0.500  0.564-  13 1.16
  56  0.000  0.000  0.283-  19 1.16
  57  0.500  0.500  0.283-  15 1.16
  58  0.000  0.000  0.323-  20 1.16
  59  0.500  0.500  0.323-  22 1.16
  60  0.000  0.000  0.363-   9 1.16
  61  0.500  0.500  0.363-  12 1.16
  62  0.000  0.000  0.403-   6 1.16
  63  0.500  0.500  0.403-   8 1.16
  64  0.000  0.000  0.444-  11 1.16
  65  0.500  0.500  0.444-   5 1.16
  66  0.000  0.000  0.484-   4 1.16
  67  0.000  0.000  0.725-   1 1.16
  68  0.000  0.000  0.524-  10 1.16
  69  0.500  0.500  0.524-   7 1.16
  70  0.000  0.000  0.564-  17 1.16
  71  0.000  0.000  0.604-  18 1.16
  72  0.500  0.500  0.725-  24 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =    12.3627666920
 COS(beta)  =    -0.0029281593
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   6.3761819813,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -0.2308187436,  78.8269122831)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =    12.3627666920
 COS(beta)  =    -0.0029281593
  
  Lattice vectors:
  
 A1 = (   2.0093150310,   3.1880909907,   0.0000000000)
 A2 = (  -2.0093150310,   3.1880909907,   0.0000000000)
 A3 = (  -0.0000000000,  -0.2308187436,  78.8269122831)
 
   2 primitive cells build up your supercell.
 

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


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


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =    12.3627666920
 COS(beta)  =    -0.0029281593
  
  Lattice vectors:
  
 A1 = (   2.0093150310,   3.1880909907,   0.0000000000)
 A2 = (  -2.0093150310,   3.1880909907,   0.0000000000)
 A3 = (  -0.0000000000,  -0.2308187436,  78.8269122831)
 
   2 primitive cells build up your supercell.
 

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    1009.9113

  direct lattice vectors                    reciprocal lattice vectors
     2.009315031  3.188090991  0.000000000     0.248841019  0.156833667  0.000459236
    -2.009315031  3.188090991  0.000000000    -0.248841019  0.156833667  0.000459236
    -0.000000000 -0.230818744 78.826912283     0.000000000  0.000000000  0.012686023

  length of vectors
     3.768457384  3.768457384 78.827250221     0.294140889  0.294140889  0.012686023

  position of ions in fractional coordinates (direct lattice)
     0.904647003  0.904647003  0.735941182
     0.788718336  0.788718336  0.655571060
     0.346682670  0.346682670  0.695756121
     0.556861003  0.556861003  0.494830818
     0.998896669  0.998896669  0.454645757
     0.440932336  0.440932336  0.414460697
     0.114825336  0.114825336  0.535015879
     0.882968002  0.882968002  0.374275636
     0.672789670  0.672789670  0.575200939
     0.767039336  0.767039336  0.293905515
     0.230754003  0.230754003  0.615386000
     0.325003669  0.325003669  0.334090576
     0.001103331  0.001103331  0.545354243
     0.117031998  0.117031998  0.625724364
     0.559067664  0.559067664  0.585539303
     0.443138997  0.443138997  0.505169182
     0.674996331  0.674996331  0.665909424
     0.327210330  0.327210330  0.424799061
     0.885174664  0.885174664  0.464984121
     0.790924998  0.790924998  0.746279546
     0.653317330  0.653317330  0.304243879
     0.232960664  0.232960664  0.706094485
     0.769245997  0.769245997  0.384614000
     0.211281664  0.211281664  0.344428940
     0.467431678  0.467431678  0.684778938
     0.909467345  0.909467345  0.644593878
     0.351503012  0.351503012  0.604408817
     0.677610011  0.677610011  0.483853635
     0.793538678  0.793538678  0.564223757
     0.887788344  0.887788344  0.282928332
     0.445752678  0.445752678  0.323113393
     0.003717011  0.003717011  0.363298454
     0.561681344  0.561681344  0.403483514
     0.119645678  0.119645678  0.443668575
     0.025396012  0.025396012  0.724963999
     0.235574345  0.235574345  0.524038696

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3          14
                 4           4
                 5          11
                 6           6
                 7          10
                 8           9
                 9          17
                10          19
                11          18
                12          20
                13          30
                14          26
                15          29
                16          32
                17          38
                18          33
                19          43
                20          35
                21          47
                22          48
                23          41
                24          45
                25          52
                26          50
                27          71
                28          66
                29          70
                30          56
                31          58
                32          60
                33          62
                34          64
                35          67
                36          68

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.031366733  0.028001097     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.012686023     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.012686023

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000 -0.000000      2.000000
  0.200000  0.200000 -0.000000      4.000000
  0.400000  0.200000 -0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.031367  0.028001      2.000000
  0.049768  0.031367  0.028001      4.000000
  0.099536  0.031367  0.028001      4.000000
  0.000000  0.062733  0.056002      2.000000
  0.049768  0.062733  0.056002      4.000000
  0.099536  0.062733  0.056002      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    160
   number of dos      NEDOS =    301   number of ions     NIONS =     72
   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=  16574
   dimension x,y,z NGX =    40 NGY =   64 NGZ = 1050
   dimension x,y,z NGXF=    80 NGYF=  128 NGZF= 2100
   support grid    NGXF=    80 NGYF=  128 NGZF= 2100
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.69, 16.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.37, 33.04 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 15.60258.47*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.369E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     240.0000    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 =  0.16E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.05       189.31
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.804836  1.520920  8.813327  0.647761
  Thomas-Fermi vector in A             =   1.912968
 
 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           40
 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 :     2019.82
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-70.368820538 78.826912283     0.000000000  0.000000000  0.012686023

  length of vectors
     4.018630062  6.376181981105.666707169     0.248841019  0.210234001  0.012686023


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2019.82
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-70.368820538 78.826912283     0.000000000  0.000000000  0.012686023

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.03136673  0.02800110       0.080
   0.04976820  0.03136673  0.02800110       0.160
   0.09953641  0.03136673  0.02800110       0.160
   0.00000000  0.06273347  0.05600219       0.080
   0.04976820  0.06273347  0.05600219       0.160
   0.09953641  0.06273347  0.05600219       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000 -0.00000000       0.080
   0.20000000  0.20000000 -0.00000000       0.160
   0.40000000  0.20000000 -0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.73594118
   0.00000000  0.00000000  0.65557106
   0.50000000  0.50000000  0.69575612
   0.00000000  0.00000000  0.49483082
   0.50000000  0.50000000  0.45464576
   0.00000000  0.00000000  0.41446070
   0.50000000  0.50000000  0.53501588
   0.50000000  0.50000000  0.41446070
   0.00000000  0.00000000  0.37427564
   0.00000000  0.00000000  0.53501588
   0.00000000  0.00000000  0.45464576
   0.50000000  0.50000000  0.37427564
   0.50000000  0.50000000  0.57520094
   0.00000000  0.00000000  0.69575612
   0.50000000  0.50000000  0.29390551
   0.50000000  0.50000000  0.61538600
   0.00000000  0.00000000  0.57520094
   0.00000000  0.00000000  0.61538600
   0.00000000  0.00000000  0.29390551
   0.00000000  0.00000000  0.33409058
   0.50000000  0.50000000  0.49483082
   0.50000000  0.50000000  0.33409058
   0.50000000  0.50000000  0.65557106
   0.50000000  0.50000000  0.73594118
   0.50000000  0.50000000  0.54535424
   0.00000000  0.00000000  0.62572436
   0.50000000  0.50000000  0.58553930
   0.50000000  0.50000000  0.50516918
   0.00000000  0.00000000  0.58553930
   0.00000000  0.00000000  0.54535424
   0.50000000  0.50000000  0.66590942
   0.00000000  0.00000000  0.50516918
   0.00000000  0.00000000  0.42479906
   0.50000000  0.50000000  0.46498412
   0.00000000  0.00000000  0.74627955
   0.50000000  0.50000000  0.30424388
   0.50000000  0.50000000  0.62572436
   0.00000000  0.00000000  0.66590942
   0.50000000  0.50000000  0.70609449
   0.50000000  0.50000000  0.42479906
   0.00000000  0.00000000  0.38461400
   0.50000000  0.50000000  0.74627955
   0.00000000  0.00000000  0.46498412
   0.50000000  0.50000000  0.38461400
   0.00000000  0.00000000  0.34442894
   0.50000000  0.50000000  0.34442894
   0.00000000  0.00000000  0.30424388
   0.00000000  0.00000000  0.70609449
   0.50000000  0.50000000  0.68477894
   0.00000000  0.00000000  0.64459388
   0.50000000  0.50000000  0.64459388
   0.00000000  0.00000000  0.68477894
   0.50000000  0.50000000  0.60440882
   0.50000000  0.50000000  0.48385364
   0.50000000  0.50000000  0.56422376
   0.00000000  0.00000000  0.28292833
   0.50000000  0.50000000  0.28292833
   0.00000000  0.00000000  0.32311339
   0.50000000  0.50000000  0.32311339
   0.00000000  0.00000000  0.36329845
   0.50000000  0.50000000  0.36329845
   0.00000000  0.00000000  0.40348351
   0.50000000  0.50000000  0.40348351
   0.00000000  0.00000000  0.44366857
   0.50000000  0.50000000  0.44366857
   0.00000000  0.00000000  0.48385364
   0.00000000  0.00000000  0.72496400
   0.00000000  0.00000000  0.52403870
   0.50000000  0.50000000  0.52403870
   0.00000000  0.00000000  0.56422376
   0.00000000  0.00000000  0.60440882
   0.50000000  0.50000000  0.72496400
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-51.78731293 58.01197096
   0.00000000-46.13176229 51.67664247
   2.00931503-45.77144662 54.84430671
   0.00000000-34.82066102 39.00598548
   2.00931503-28.80479472 35.83832123
   0.00000000-29.16511039 32.67065699
   2.00931503-34.46034535 42.17364973
   2.00931503-25.97701940 32.67065699
   0.00000000-26.33733507 29.50299274
   0.00000000-37.64843634 42.17364973
   0.00000000-31.99288571 35.83832123
   2.00931503-23.14924408 29.50299274
   2.00931503-37.28812067 45.34131397
   0.00000000-48.95953761 54.84430671
   2.00931503-17.49369345 23.16766425
   2.00931503-40.11589599 48.50897822
   0.00000000-40.47621166 45.34131397
   0.00000000-43.30398698 48.50897822
   0.00000000-20.68178444 23.16766425
   0.00000000-23.50955975 26.33532849
   2.00931503-31.63257003 39.00598548
   2.00931503-20.32146876 26.33532849
   2.00931503-42.94367130 51.67664247
   2.00931503-48.59922194 58.01197096
   2.00931503-35.18784384 42.98859105
   0.00000000-44.03148547 49.32391954
   2.00931503-38.01561916 46.15625530
   2.00931503-32.36006852 39.82092680
   0.00000000-41.20371015 46.15625530
   0.00000000-38.37593483 42.98859105
   2.00931503-43.67116979 52.49158379
   0.00000000-35.54815951 39.82092680
   0.00000000-29.89260888 33.48559831
   2.00931503-29.53229321 36.65326256
   0.00000000-52.51481142 58.82691228
   2.00931503-18.22119194 23.98260557
   2.00931503-40.84339448 49.32391954
   0.00000000-46.85926078 52.49158379
   2.00931503-46.49894511 55.65924804
   2.00931503-26.70451789 33.48559831
   0.00000000-27.06483356 30.31793406
   2.00931503-49.32672043 58.82691228
   0.00000000-32.72038420 36.65326256
   2.00931503-23.87674257 30.31793406
   0.00000000-24.23705824 27.15026982
   2.00931503-21.04896725 27.15026982
   0.00000000-21.40928293 23.98260557
   0.00000000-49.68703610 55.65924804
   2.00931503-44.99899523 53.97900930
   0.00000000-45.35931090 50.81134506
   2.00931503-42.17121991 50.81134506
   0.00000000-48.18708622 53.97900930
   2.00931503-39.34344459 47.64368081
   2.00931503-30.86011864 38.14068807
   2.00931503-36.51566928 44.47601656
   0.00000000-19.90933304 22.30236684
   2.00931503-16.72124205 22.30236684
   0.00000000-22.73710836 25.47003108
   2.00931503-19.54901737 25.47003108
   0.00000000-25.56488368 28.63769533
   2.00931503-22.37679269 28.63769533
   0.00000000-28.39265900 31.80535958
   2.00931503-25.20456801 31.80535958
   0.00000000-31.22043431 34.97302382
   2.00931503-28.03234332 34.97302382
   0.00000000-34.04820963 38.14068807
   0.00000000-51.01486154 57.14667355
   0.00000000-36.87598495 41.30835232
   2.00931503-33.68789396 41.30835232
   0.00000000-39.70376027 44.47601656
   0.00000000-42.53153558 47.64368081
   2.00931503-47.82677055 57.14667355
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  123919
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  123898
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  123914
 k-point   4 :   0.0000 0.2000-0.0000  plane waves:  123893
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  123799
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  123938
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  123641
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  123639
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  123893

 maximum and minimum number of plane-waves per node :     31023    30870

 maximum number of plane-waves:    123938
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   15   IZMAX=  258
   IXMIN=  -10   IYMIN=  -15   IZMIN= -258


 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   476666. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      89326. kBytes
   fftplans  :      64929. kBytes
   grid      :     112967. kBytes
   one-center:         55. kBytes
   wavefun   :     179389. kBytes
 
     INWAV:  cpu time      8.5304: real time      8.6062
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 31   NGZ =517
  (NGX  = 80   NGY  =128   NGZ  =***)
  gives a total of 304513 points

 initial charge density was supplied:
 number of electron     240.0000005 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1150 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0028: real time      0.0028


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




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


    POTLOK:  cpu time      0.9917: real time      0.9996
    SETDIJ:  cpu time      0.0073: real time      0.0077
     EDDAV:  cpu time     79.0182: real time     79.7031
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      3.6689: real time      3.6998
    MIXING:  cpu time      0.0354: real time      0.0356
    --------------------------------------------
      LOOP:  cpu time     83.7241: real time     84.4484

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.4762783E+03  (-0.5415025E-05)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0528774 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.762795     -0.854480 electrons x Angstroem
 Tr[quadrupol]     -1615.256230

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084834 eV
 added-field ion interaction         27.243075 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87698E-01    rms(broyden)= 0.87698E-01
  rms(prec ) = 0.11730E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       154.12332877
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362843.82948074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21850288
  PAW double counting   =     21637.34096337   -21687.24554480
  entropy T*S    EENTRO =        -0.00717772
  eigenvalues    EBANDS =     -2836.24717970
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.27828347 eV

  energy without entropy =     -476.27110576  energy(sigma->0) =     -476.27469462


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




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


    POTLOK:  cpu time      0.9911: real time      0.9981
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time     97.0601: real time     97.8872
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      3.6345: real time      3.6583
    MIXING:  cpu time      0.0320: real time      0.0321
    --------------------------------------------
      LOOP:  cpu time    101.7260: real time    102.5841

 eigenvalue-minimisations  :  4304
 total energy-change (2. order) :-0.4655475E+00  (-0.1324326E+00)
 number of electron     240.0000005 magnetization 
 augmentation part        7.1004145 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.676822     -0.758173 electrons x Angstroem
 Tr[quadrupol]     -1614.938102

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.066788 eV
 added-field ion interaction         24.172559 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18501E+00    rms(broyden)= 0.18501E+00
  rms(prec ) = 0.22288E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3041
  0.3041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       151.07085772
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362841.67929968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10048633
  PAW double counting   =     21629.64266646   -21679.53926051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2835.70758579
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.74383102 eV

  energy without entropy =     -476.74383102  energy(sigma->0) =     -476.74383102


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




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


    POTLOK:  cpu time      0.9714: real time      0.9771
    SETDIJ:  cpu time      0.0154: real time      0.0155
     EDDAV:  cpu time     92.8000: real time     93.6068
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      3.6116: real time      3.6361
    MIXING:  cpu time      0.0340: real time      0.0341
    --------------------------------------------
      LOOP:  cpu time     97.4328: real time     98.2701

 eigenvalue-minimisations  :  4024
 total energy-change (2. order) : 0.3089194E+00  (-0.7012405E-02)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0855664 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.723086     -0.809999 electrons x Angstroem
 Tr[quadrupol]     -1615.199325

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.076231 eV
 added-field ion interaction         25.824898 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14417E+00    rms(broyden)= 0.14417E+00
  rms(prec ) = 0.18863E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3942
  0.3942  0.3942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       152.71375387
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362844.63991604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.22680654
  PAW double counting   =     21636.24135737   -21686.15246774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2834.19275002
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.43491157 eV

  energy without entropy =     -476.43491157  energy(sigma->0) =     -476.43491157


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




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


    POTLOK:  cpu time      0.9654: real time      0.9709
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time     90.0192: real time     90.7801
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      3.6394: real time      3.6642
    MIXING:  cpu time      0.0330: real time      0.0332
    --------------------------------------------
      LOOP:  cpu time     94.6673: real time     95.4588

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) : 0.1449913E+00  (-0.1509239E-02)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0730142 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.751181     -0.841470 electrons x Angstroem
 Tr[quadrupol]     -1615.374154

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082270 eV
 added-field ion interaction         26.828275 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76062E-01    rms(broyden)= 0.76062E-01
  rms(prec ) = 0.10265E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5698
  0.5923  0.5586  0.5586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       153.71109252
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362845.70661893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25026267
  PAW double counting   =     21639.17644592   -21689.08646868
  entropy T*S    EENTRO =        -0.00351411
  eigenvalues    EBANDS =     -2833.99942407
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.28992023 eV

  energy without entropy =     -476.28640612  energy(sigma->0) =     -476.28816318


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




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


    POTLOK:  cpu time      0.9720: real time      0.9773
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     83.9546: real time     84.6680
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      3.6318: real time      3.6676
    MIXING:  cpu time      0.0341: real time      0.0343
    --------------------------------------------
      LOOP:  cpu time     88.5999: real time     89.3546

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) :-0.3690609E-02  (-0.4832992E-03)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0386002 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.766715     -0.858872 electrons x Angstroem
 Tr[quadrupol]     -1615.433926

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.085708 eV
 added-field ion interaction         27.383102 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18043E+00    rms(broyden)= 0.18043E+00
  rms(prec ) = 0.24472E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5438
  1.0369  0.4299  0.4299  0.2783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       154.26248183
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362845.54902973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.23812904
  PAW double counting   =     21639.10018891   -21689.00566624
  entropy T*S    EENTRO =        -0.00756250
  eigenvalues    EBANDS =     -2834.70045660
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.29361084 eV

  energy without entropy =     -476.28604834  energy(sigma->0) =     -476.28982959


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




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


    POTLOK:  cpu time      0.9663: real time      0.9718
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time     75.6722: real time     76.3417
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      3.6576: real time      3.6907
    MIXING:  cpu time      0.0365: real time      0.0367
    --------------------------------------------
      LOOP:  cpu time     80.3429: real time     81.0513

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.1644302E-01  (-0.1243112E-03)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0686816 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.757057     -0.848053 electrons x Angstroem
 Tr[quadrupol]     -1615.445423

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083562 eV
 added-field ion interaction         27.038160 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49598E-01    rms(broyden)= 0.49595E-01
  rms(prec ) = 0.67632E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5702
  1.0731  0.6457  0.4639  0.4639  0.2046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       153.91968468
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362845.98911863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.24169893
  PAW double counting   =     21639.05190358   -21688.95897149
  entropy T*S    EENTRO =        -0.00360130
  eigenvalues    EBANDS =     -2833.90706804
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.27716782 eV

  energy without entropy =     -476.27356652  energy(sigma->0) =     -476.27536717


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




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


    POTLOK:  cpu time      0.9665: real time      0.9719
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time     79.2035: real time     79.8730
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.6386: real time      3.6624
    MIXING:  cpu time      0.0345: real time      0.0347
    --------------------------------------------
      LOOP:  cpu time     83.8516: real time     84.5506

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.8662964E-03  (-0.2474402E-04)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0690972 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.756755     -0.847715 electrons x Angstroem
 Tr[quadrupol]     -1615.453718

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083496 eV
 added-field ion interaction         27.027383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52615E-01    rms(broyden)= 0.52615E-01
  rms(prec ) = 0.71195E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6565
  1.0485  0.8794  0.8794  0.4460  0.4460  0.2398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       153.90897430
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362845.96790955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.23712330
  PAW double counting   =     21638.70013398   -21688.60644690
  entropy T*S    EENTRO =        -0.00340658
  eigenvalues    EBANDS =     -2833.91480712
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.27803412 eV

  energy without entropy =     -476.27462754  energy(sigma->0) =     -476.27633083


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




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


    POTLOK:  cpu time      0.9685: real time      0.9738
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time     87.6302: real time     88.3995
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      3.6588: real time      3.6885
    MIXING:  cpu time      0.0354: real time      0.0356
    --------------------------------------------
      LOOP:  cpu time     92.3020: real time     93.1065

 eigenvalue-minimisations  :  3808
 total energy-change (2. order) : 0.4583523E-02  (-0.5329989E-05)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0635746 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.759701     -0.851014 electrons x Angstroem
 Tr[quadrupol]     -1615.480364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084147 eV
 added-field ion interaction         27.132575 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19940E-01    rms(broyden)= 0.19940E-01
  rms(prec ) = 0.25681E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5644
  1.0593  0.8754  0.8754  0.4461  0.4461  0.2396  0.0089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       154.01351553
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362846.01669951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.23299295
  PAW double counting   =     21638.31317981   -21688.21837231
  entropy T*S    EENTRO =        -0.00483016
  eigenvalues    EBANDS =     -2833.96154136
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.27345060 eV

  energy without entropy =     -476.26862043  energy(sigma->0) =     -476.27103551


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




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


    POTLOK:  cpu time      0.9683: real time      0.9738
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time     73.3810: real time     74.0105
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.6451: real time      3.6691
    MIXING:  cpu time      0.0360: real time      0.0362
    --------------------------------------------
      LOOP:  cpu time     78.0391: real time     78.6982

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.2381789E-04  (-0.2997877E-05)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0638018 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.759658     -0.850966 electrons x Angstroem
 Tr[quadrupol]     -1615.479607

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084137 eV
 added-field ion interaction         27.131030 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20212E-01    rms(broyden)= 0.20212E-01
  rms(prec ) = 0.26189E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5465
  1.0356  0.9071  0.9071  0.4444  0.4444  0.2391  0.1973  0.1973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       154.01198056
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362846.00907469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.23286700
  PAW double counting   =     21638.29902240   -21688.20420605
  entropy T*S    EENTRO =        -0.00482720
  eigenvalues    EBANDS =     -2833.96754088
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.27347441 eV

  energy without entropy =     -476.26864722  energy(sigma->0) =     -476.27106082


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




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


    POTLOK:  cpu time      0.9679: real time      0.9733
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time     63.8736: real time     64.4424
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     64.8497: real time     65.4238

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) : 0.9406976E-06  (-0.1601142E-06)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0638018 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.759634     -0.850939 electrons x Angstroem
 Tr[quadrupol]     -1615.479177

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084132 eV
 added-field ion interaction         27.130179 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       154.01113392
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362846.01317000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.23350620
  PAW double counting   =     21638.30064346   -21688.20603717
  entropy T*S    EENTRO =        -0.00482813
  eigenvalues    EBANDS =     -2833.96302620
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.27347347 eV

  energy without entropy =     -476.26864535  energy(sigma->0) =     -476.27105941


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




 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 -62.5288       2 -61.1975       3 -61.7848       4 -58.7993       5 -58.1980
       6 -57.5968       7 -59.4006       8 -57.5968       9 -56.9973      10 -59.4006
      11 -58.1980      12 -56.9973      13 -60.0015      14 -61.7848      15 -55.8080
      16 -60.6014      17 -60.0015      18 -60.6014      19 -55.8080      20 -56.4027
      21 -58.7993      22 -56.4027      23 -61.1975      24 -62.5288      25 -43.2228
      26 -44.4229      27 -43.8235      28 -42.6216      29 -43.8235      30 -43.2228
      31 -45.0172      32 -42.6216      33 -41.4189      34 -42.0202      35 -46.6511
      36 -39.5428      37 -44.4229      38 -45.0172      39 -45.6030      40 -41.4189
      41 -40.8186      42 -46.6511      43 -42.0202      44 -40.8186      45 -40.2212
      46 -40.2212      47 -39.5428      48 -45.6030      49 -75.3699      50 -74.7835
      51 -74.7835      52 -75.3699      53 -74.1874      54 -72.3853      55 -73.5875
      56 -69.4098      57 -69.4098      58 -69.9906      59 -69.9906      60 -70.5831
      61 -70.5831      62 -71.1828      63 -71.1828      64 -71.7840      65 -71.7840
      66 -72.3853      67 -76.0238      68 -72.9866      69 -72.9866      70 -73.5875
      71 -74.1874      72 -76.0238
 
 
 
 E-fermi :  -3.9738     XC(G=0):  -3.7708     alpha+bet : -2.4387

 Fermi energy:        -3.9737844601

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2738      2.00000
      2     -25.1394      2.00000
      3     -24.5907      2.00000
      4     -24.4593      2.00000
      5     -24.0031      2.00000
      6     -23.8723      2.00000
      7     -23.4069      2.00000
      8     -23.2760      2.00000
      9     -22.8069      2.00000
     10     -22.6760      2.00000
     11     -22.2060      2.00000
     12     -22.0751      2.00000
     13     -21.6047      2.00000
     14     -21.4739      2.00000
     15     -21.0034      2.00000
     16     -20.8725      2.00000
     17     -20.4022      2.00000
     18     -20.2713      2.00000
     19     -19.8025      2.00000
     20     -19.6716      2.00000
     21     -19.2067      2.00000
     22     -19.0763      2.00000
     23     -18.5855      2.00000
     24     -18.4720      2.00000
     25     -16.9470      2.00000
     26     -16.9338      2.00000
     27     -16.1760      2.00000
     28     -16.1453      2.00000
     29     -15.5786      2.00000
     30     -15.5434      2.00000
     31     -14.9839      2.00000
     32     -14.9482      2.00000
     33     -14.3848      2.00000
     34     -14.3490      2.00000
     35     -13.7841      2.00000
     36     -13.7483      2.00000
     37     -13.1829      2.00000
     38     -13.1471      2.00000
     39     -12.5816      2.00000
     40     -12.5458      2.00000
     41     -11.9804      2.00000
     42     -11.9446      2.00000
     43     -11.8362      2.00000
     44     -11.6180      2.00000
     45     -11.5337      2.00000
     46     -11.3803      2.00000
     47     -11.3446      2.00000
     48     -11.2181      2.00000
     49     -11.1035      2.00000
     50     -10.9214      2.00000
     51     -10.8396      2.00000
     52     -10.7987      2.00000
     53     -10.7766      2.00000
     54     -10.7390      2.00000
     55     -10.7387      2.00000
     56     -10.5077      2.00000
     57     -10.4982      2.00000
     58     -10.3214      2.00000
     59     -10.1175      2.00000
     60     -10.1033      2.00000
     61     -10.1018      2.00000
     62     -10.0643      2.00000
     63     -10.0000      2.00000
     64      -9.9156      2.00000
     65      -9.9013      2.00000
     66      -9.7244      2.00000
     67      -9.5195      2.00000
     68      -9.5151      2.00000
     69      -9.5099      2.00000
     70      -9.3194      2.00000
     71      -9.3017      2.00000
     72      -9.1246      2.00000
     73      -8.9201      2.00000
     74      -8.9188      2.00000
     75      -8.9138      2.00000
     76      -8.7196      2.00000
     77      -8.7008      2.00000
     78      -8.5237      2.00000
     79      -8.3194      2.00000
     80      -8.3189      2.00000
     81      -8.3140      2.00000
     82      -8.1187      2.00000
     83      -8.0996      2.00000
     84      -7.9225      2.00000
     85      -7.7182      2.00000
     86      -7.7180      2.00000
     87      -7.7131      2.00000
     88      -7.5175      2.00000
     89      -7.4983      2.00000
     90      -7.3212      2.00000
     91      -7.1168      2.00000
     92      -7.1167      2.00000
     93      -7.1119      2.00000
     94      -6.9161      2.00000
     95      -6.8971      2.00000
     96      -6.7203      2.00000
     97      -6.5159      2.00000
     98      -6.5154      2.00000
     99      -6.5105      2.00000
    100      -6.3149      2.00000
    101      -6.2896      2.00000
    102      -6.1175      2.00000
    103      -5.9151      2.00000
    104      -5.9142      2.00000
    105      -5.9091      2.00000
    106      -5.7152      2.00000
    107      -5.6223      2.00000
    108      -5.4732      2.00000
    109      -5.3145      2.00000
    110      -5.3071      2.00000
    111      -5.2841      2.00000
    112      -5.1113      2.00000
    113      -4.7320      2.00000
    114      -4.7178      2.00000
    115      -4.7149      2.00000
    116      -4.4536      2.00000
    117      -4.3291      2.00000
    118      -4.1884      2.00000
    119      -4.1026      2.00000
    120      -3.9658      0.57288
    121      -3.9559      0.20541
    122      -3.6218      0.00000
    123      -3.2092      0.00000
    124      -2.9820      0.00000
    125      -2.8551      0.00000
    126      -2.6488      0.00000
    127      -2.3830      0.00000
    128      -2.3653      0.00000
    129      -2.2847      0.00000
    130      -2.2519      0.00000
    131      -2.1566      0.00000
    132      -1.7920      0.00000
    133      -1.6888      0.00000
    134      -1.6628      0.00000
    135      -1.6368      0.00000
    136      -1.6198      0.00000
    137      -1.5172      0.00000
    138      -1.1530      0.00000
    139      -1.0891      0.00000
    140      -1.0668      0.00000
    141      -0.9857      0.00000
    142      -0.9137      0.00000
    143      -0.5535      0.00000
    144      -0.4883      0.00000
    145      -0.4670      0.00000
    146      -0.3345      0.00000
    147      -0.3098      0.00000
    148      -0.1211      0.00000
    149       0.0456      0.00000
    150       0.1129      0.00000
    151       0.1339      0.00000
    152       0.2380      0.00000
    153       0.2901      0.00000
    154       0.5133      0.00000
    155       0.6462      0.00000
    156       0.6955      0.00000
    157       0.7142      0.00000
    158       0.7351      0.00000
    159       0.8292      0.00000
    160       0.8894      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2517      2.00000
      2     -25.1427      2.00000
      3     -24.5693      2.00000
      4     -24.4627      2.00000
      5     -23.9819      2.00000
      6     -23.8759      2.00000
      7     -23.3856      2.00000
      8     -23.2795      2.00000
      9     -22.7857      2.00000
     10     -22.6796      2.00000
     11     -22.1848      2.00000
     12     -22.0786      2.00000
     13     -21.5835      2.00000
     14     -21.4774      2.00000
     15     -20.9822      2.00000
     16     -20.8760      2.00000
     17     -20.3810      2.00000
     18     -20.2748      2.00000
     19     -19.7813      2.00000
     20     -19.6751      2.00000
     21     -19.1856      2.00000
     22     -19.0798      2.00000
     23     -18.5674      2.00000
     24     -18.4754      2.00000
     25     -16.9200      2.00000
     26     -16.9108      2.00000
     27     -16.1509      2.00000
     28     -16.1226      2.00000
     29     -15.5540      2.00000
     30     -15.5220      2.00000
     31     -14.9593      2.00000
     32     -14.9269      2.00000
     33     -14.3602      2.00000
     34     -14.3277      2.00000
     35     -13.7595      2.00000
     36     -13.7270      2.00000
     37     -13.1583      2.00000
     38     -13.1259      2.00000
     39     -12.5570      2.00000
     40     -12.5245      2.00000
     41     -11.9558      2.00000
     42     -11.9233      2.00000
     43     -11.8064      2.00000
     44     -11.6569      2.00000
     45     -11.4898      2.00000
     46     -11.3557      2.00000
     47     -11.3447      2.00000
     48     -11.3233      2.00000
     49     -11.0529      2.00000
     50     -11.0165      2.00000
     51     -10.9372      2.00000
     52     -10.8714      2.00000
     53     -10.7523      2.00000
     54     -10.7181      2.00000
     55     -10.7130      2.00000
     56     -10.6245      2.00000
     57     -10.4337      2.00000
     58     -10.3657      2.00000
     59     -10.2279      2.00000
     60     -10.1895      2.00000
     61     -10.1071      2.00000
     62     -10.0402      2.00000
     63     -10.0207      2.00000
     64      -9.9841      2.00000
     65      -9.8355      2.00000
     66      -9.7694      2.00000
     67      -9.6341      2.00000
     68      -9.5974      2.00000
     69      -9.5110      2.00000
     70      -9.4236      2.00000
     71      -9.2362      2.00000
     72      -9.1704      2.00000
     73      -9.0375      2.00000
     74      -9.0009      2.00000
     75      -8.9114      2.00000
     76      -8.8239      2.00000
     77      -8.6355      2.00000
     78      -8.5698      2.00000
     79      -8.4376      2.00000
     80      -8.4010      2.00000
     81      -8.3106      2.00000
     82      -8.2230      2.00000
     83      -8.0343      2.00000
     84      -7.9686      2.00000
     85      -7.8366      2.00000
     86      -7.8001      2.00000
     87      -7.7093      2.00000
     88      -7.6218      2.00000
     89      -7.4330      2.00000
     90      -7.3673      2.00000
     91      -7.2354      2.00000
     92      -7.1988      2.00000
     93      -7.1080      2.00000
     94      -7.0205      2.00000
     95      -6.8317      2.00000
     96      -6.7663      2.00000
     97      -6.6341      2.00000
     98      -6.5975      2.00000
     99      -6.5070      2.00000
    100      -6.4190      2.00000
    101      -6.2240      2.00000
    102      -6.1636      2.00000
    103      -6.0322      2.00000
    104      -5.9959      2.00000
    105      -5.9065      2.00000
    106      -5.8158      2.00000
    107      -5.5582      2.00000
    108      -5.5322      2.00000
    109      -5.4232      2.00000
    110      -5.3869      2.00000
    111      -5.2779      2.00000
    112      -5.2015      2.00000
    113      -4.8652      2.00000
    114      -4.8021      2.00000
    115      -4.6773      2.00000
    116      -4.4691      2.00000
    117      -4.4020      2.00000
    118      -4.1065      2.00000
    119      -4.0692      2.00000
    120      -4.0083      1.98540
    121      -3.9805      1.36496
    122      -3.4525      0.00000
    123      -3.3065      0.00000
    124      -3.0406      0.00000
    125      -2.8879      0.00000
    126      -2.6700      0.00000
    127      -2.4903      0.00000
    128      -2.2535      0.00000
    129      -2.1520      0.00000
    130      -2.1303      0.00000
    131      -2.0089      0.00000
    132      -1.8944      0.00000
    133      -1.7836      0.00000
    134      -1.5773      0.00000
    135      -1.5333      0.00000
    136      -1.4906      0.00000
    137      -1.4343      0.00000
    138      -1.2981      0.00000
    139      -1.2659      0.00000
    140      -0.9619      0.00000
    141      -0.9338      0.00000
    142      -0.8243      0.00000
    143      -0.6984      0.00000
    144      -0.6189      0.00000
    145      -0.3628      0.00000
    146      -0.3330      0.00000
    147      -0.2244      0.00000
    148      -0.0975      0.00000
    149      -0.0106      0.00000
    150       0.1931      0.00000
    151       0.2377      0.00000
    152       0.2682      0.00000
    153       0.3758      0.00000
    154       0.5037      0.00000
    155       0.5710      0.00000
    156       0.8387      0.00000
    157       0.8437      0.00000
    158       0.8695      0.00000
    159       0.9095      0.00000
    160       0.9769      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2028      2.00000
      2     -25.1610      2.00000
      3     -24.5219      2.00000
      4     -24.4811      2.00000
      5     -23.9349      2.00000
      6     -23.8942      2.00000
      7     -23.3386      2.00000
      8     -23.2979      2.00000
      9     -22.7386      2.00000
     10     -22.6979      2.00000
     11     -22.1377      2.00000
     12     -22.0970      2.00000
     13     -21.5364      2.00000
     14     -21.4957      2.00000
     15     -20.9351      2.00000
     16     -20.8944      2.00000
     17     -20.3339      2.00000
     18     -20.2932      2.00000
     19     -19.7341      2.00000
     20     -19.6934      2.00000
     21     -19.1387      2.00000
     22     -19.0981      2.00000
     23     -18.5271      2.00000
     24     -18.4919      2.00000
     25     -16.8753      2.00000
     26     -16.8728      2.00000
     27     -16.1039      2.00000
     28     -16.0908      2.00000
     29     -15.5075      2.00000
     30     -15.4930      2.00000
     31     -14.9128      2.00000
     32     -14.8981      2.00000
     33     -14.3136      2.00000
     34     -14.2989      2.00000
     35     -13.7129      2.00000
     36     -13.6982      2.00000
     37     -13.1118      2.00000
     38     -13.0970      2.00000
     39     -12.5104      2.00000
     40     -12.4957      2.00000
     41     -11.9092      2.00000
     42     -11.8945      2.00000
     43     -11.7973      2.00000
     44     -11.7535      2.00000
     45     -11.4079      2.00000
     46     -11.3734      2.00000
     47     -11.3092      2.00000
     48     -11.2945      2.00000
     49     -11.2785      2.00000
     50     -11.1470      2.00000
     51     -10.9854      2.00000
     52     -10.9381      2.00000
     53     -10.7061      2.00000
     54     -10.6907      2.00000
     55     -10.6859      2.00000
     56     -10.6430      2.00000
     57     -10.5562      2.00000
     58     -10.4387      2.00000
     59     -10.3583      2.00000
     60     -10.3137      2.00000
     61     -10.0825      2.00000
     62     -10.0416      2.00000
     63      -9.9915      2.00000
     64      -9.9674      2.00000
     65      -9.9541      2.00000
     66      -9.8420      2.00000
     67      -9.7607      2.00000
     68      -9.7179      2.00000
     69      -9.4857      2.00000
     70      -9.4454      2.00000
     71      -9.3575      2.00000
     72      -9.2456      2.00000
     73      -9.1614      2.00000
     74      -9.1190      2.00000
     75      -8.8861      2.00000
     76      -8.8458      2.00000
     77      -8.7578      2.00000
     78      -8.6457      2.00000
     79      -8.5607      2.00000
     80      -8.5183      2.00000
     81      -8.2852      2.00000
     82      -8.2449      2.00000
     83      -8.1569      2.00000
     84      -8.0448      2.00000
     85      -7.9595      2.00000
     86      -7.9172      2.00000
     87      -7.6840      2.00000
     88      -7.6437      2.00000
     89      -7.5557      2.00000
     90      -7.4436      2.00000
     91      -7.3583      2.00000
     92      -7.3160      2.00000
     93      -7.0827      2.00000
     94      -7.0424      2.00000
     95      -6.9544      2.00000
     96      -6.8422      2.00000
     97      -6.7570      2.00000
     98      -6.7148      2.00000
     99      -6.4815      2.00000
    100      -6.4413      2.00000
    101      -6.3529      2.00000
    102      -6.2412      2.00000
    103      -6.1482      2.00000
    104      -6.1088      2.00000
    105      -5.8799      2.00000
    106      -5.8410      2.00000
    107      -5.7460      2.00000
    108      -5.6412      2.00000
    109      -5.4780      2.00000
    110      -5.4556      2.00000
    111      -5.2547      2.00000
    112      -5.2249      2.00000
    113      -5.1116      2.00000
    114      -5.0284      2.00000
    115      -4.5948      2.00000
    116      -4.5368      2.00000
    117      -4.4176      2.00000
    118      -4.2290      2.00000
    119      -4.1206      2.00000
    120      -4.1191      2.00000
    121      -3.7669      0.00000
    122      -3.5968      0.00000
    123      -3.3287      0.00000
    124      -3.2090      0.00000
    125      -2.7094      0.00000
    126      -2.5694      0.00000
    127      -2.5232      0.00000
    128      -2.3405      0.00000
    129      -2.0946      0.00000
    130      -2.0462      0.00000
    131      -1.8747      0.00000
    132      -1.8746      0.00000
    133      -1.6984      0.00000
    134      -1.4774      0.00000
    135      -1.3552      0.00000
    136      -1.2817      0.00000
    137      -1.2665      0.00000
    138      -1.0946      0.00000
    139      -0.9320      0.00000
    140      -0.8787      0.00000
    141      -0.7416      0.00000
    142      -0.6820      0.00000
    143      -0.6676      0.00000
    144      -0.4945      0.00000
    145      -0.3220      0.00000
    146      -0.2782      0.00000
    147      -0.0812      0.00000
    148      -0.0694      0.00000
    149      -0.0618      0.00000
    150       0.0788      0.00000
    151       0.1067      0.00000
    152       0.3230      0.00000
    153       0.5199      0.00000
    154       0.5337      0.00000
    155       0.5349      0.00000
    156       0.7077      0.00000
    157       0.9188      0.00000
    158       0.9243      0.00000
    159       1.1213      0.00000
    160       1.1350      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.2613      2.00000
      2     -25.1525      2.00000
      3     -24.5784      2.00000
      4     -24.4721      2.00000
      5     -23.9909      2.00000
      6     -23.8851      2.00000
      7     -23.3946      2.00000
      8     -23.2888      2.00000
      9     -22.7947      2.00000
     10     -22.6888      2.00000
     11     -22.1938      2.00000
     12     -22.0879      2.00000
     13     -21.5925      2.00000
     14     -21.4867      2.00000
     15     -20.9912      2.00000
     16     -20.8853      2.00000
     17     -20.3900      2.00000
     18     -20.2841      2.00000
     19     -19.7903      2.00000
     20     -19.6844      2.00000
     21     -19.1945      2.00000
     22     -19.0890      2.00000
     23     -18.5749      2.00000
     24     -18.4831      2.00000
     25     -16.9426      2.00000
     26     -16.9319      2.00000
     27     -16.1715      2.00000
     28     -16.1464      2.00000
     29     -15.5744      2.00000
     30     -15.5458      2.00000
     31     -14.9798      2.00000
     32     -14.9507      2.00000
     33     -14.3806      2.00000
     34     -14.3516      2.00000
     35     -13.7799      2.00000
     36     -13.7509      2.00000
     37     -13.1788      2.00000
     38     -13.1497      2.00000
     39     -12.5774      2.00000
     40     -12.5483      2.00000
     41     -11.9762      2.00000
     42     -11.9472      2.00000
     43     -11.8666      2.00000
     44     -11.6682      2.00000
     45     -11.4363      2.00000
     46     -11.3762      2.00000
     47     -11.3471      2.00000
     48     -11.1810      2.00000
     49     -11.0923      2.00000
     50     -10.9759      2.00000
     51     -10.8636      2.00000
     52     -10.8421      2.00000
     53     -10.7726      2.00000
     54     -10.7419      2.00000
     55     -10.6903      2.00000
     56     -10.4719      2.00000
     57     -10.4671      2.00000
     58     -10.3465      2.00000
     59     -10.1596      2.00000
     60     -10.1450      2.00000
     61     -10.0818      2.00000
     62     -10.0597      2.00000
     63     -10.0076      2.00000
     64      -9.8801      2.00000
     65      -9.8673      2.00000
     66      -9.7495      2.00000
     67      -9.5666      2.00000
     68      -9.5564      2.00000
     69      -9.4847      2.00000
     70      -9.2839      2.00000
     71      -9.2680      2.00000
     72      -9.1500      2.00000
     73      -8.9704      2.00000
     74      -8.9602      2.00000
     75      -8.8850      2.00000
     76      -8.6841      2.00000
     77      -8.6673      2.00000
     78      -8.5492      2.00000
     79      -8.3705      2.00000
     80      -8.3602      2.00000
     81      -8.2842      2.00000
     82      -8.0832      2.00000
     83      -8.0661      2.00000
     84      -7.9480      2.00000
     85      -7.7696      2.00000
     86      -7.7593      2.00000
     87      -7.6830      2.00000
     88      -7.4819      2.00000
     89      -7.4649      2.00000
     90      -7.3467      2.00000
     91      -7.1684      2.00000
     92      -7.1581      2.00000
     93      -7.0817      2.00000
     94      -6.8806      2.00000
     95      -6.8635      2.00000
     96      -6.7457      2.00000
     97      -6.5670      2.00000
     98      -6.5567      2.00000
     99      -6.4804      2.00000
    100      -6.2794      2.00000
    101      -6.2548      2.00000
    102      -6.1419      2.00000
    103      -5.9653      2.00000
    104      -5.9555      2.00000
    105      -5.8777      2.00000
    106      -5.6797      2.00000
    107      -5.5849      2.00000
    108      -5.4963      2.00000
    109      -5.3589      2.00000
    110      -5.3559      2.00000
    111      -5.2482      2.00000
    112      -5.0762      2.00000
    113      -4.7818      2.00000
    114      -4.7559      2.00000
    115      -4.6863      2.00000
    116      -4.4579      2.00000
    117      -4.2967      2.00000
    118      -4.1011      2.00000
    119      -4.0726      2.00000
    120      -4.0030      1.96102
    121      -3.9864      1.62758
    122      -3.5891      0.00000
    123      -3.0625      0.00000
    124      -2.9336      0.00000
    125      -2.7523      0.00000
    126      -2.6655      0.00000
    127      -2.3702      0.00000
    128      -2.2410      0.00000
    129      -2.1964      0.00000
    130      -2.1723      0.00000
    131      -2.0248      0.00000
    132      -1.8453      0.00000
    133      -1.8237      0.00000
    134      -1.6053      0.00000
    135      -1.5757      0.00000
    136      -1.5481      0.00000
    137      -1.5202      0.00000
    138      -1.1926      0.00000
    139      -1.0094      0.00000
    140      -0.9761      0.00000
    141      -0.9419      0.00000
    142      -0.9060      0.00000
    143      -0.5943      0.00000
    144      -0.4268      0.00000
    145      -0.4096      0.00000
    146      -0.3757      0.00000
    147      -0.3692      0.00000
    148      -0.3387      0.00000
    149       0.0049      0.00000
    150       0.0252      0.00000
    151       0.0540      0.00000
    152       0.1913      0.00000
    153       0.2259      0.00000
    154       0.2579      0.00000
    155       0.3214      0.00000
    156       0.4861      0.00000
    157       0.6055      0.00000
    158       0.7925      0.00000
    159       0.8237      0.00000
    160       0.8273      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.2414      2.00000
      2     -25.1533      2.00000
      3     -24.5593      2.00000
      4     -24.4731      2.00000
      5     -23.9720      2.00000
      6     -23.8861      2.00000
      7     -23.3757      2.00000
      8     -23.2898      2.00000
      9     -22.7757      2.00000
     10     -22.6899      2.00000
     11     -22.1748      2.00000
     12     -22.0889      2.00000
     13     -21.5736      2.00000
     14     -21.4877      2.00000
     15     -20.9722      2.00000
     16     -20.8863      2.00000
     17     -20.3710      2.00000
     18     -20.2851      2.00000
     19     -19.7713      2.00000
     20     -19.6854      2.00000
     21     -19.1756      2.00000
     22     -19.0901      2.00000
     23     -18.5588      2.00000
     24     -18.4843      2.00000
     25     -16.9181      2.00000
     26     -16.9105      2.00000
     27     -16.1475      2.00000
     28     -16.1246      2.00000
     29     -15.5506      2.00000
     30     -15.5246      2.00000
     31     -14.9559      2.00000
     32     -14.9295      2.00000
     33     -14.3567      2.00000
     34     -14.3304      2.00000
     35     -13.7560      2.00000
     36     -13.7297      2.00000
     37     -13.1549      2.00000
     38     -13.1285      2.00000
     39     -12.5535      2.00000
     40     -12.5271      2.00000
     41     -11.9523      2.00000
     42     -11.9259      2.00000
     43     -11.8162      2.00000
     44     -11.6952      2.00000
     45     -11.5081      2.00000
     46     -11.3523      2.00000
     47     -11.3259      2.00000
     48     -11.2227      2.00000
     49     -11.1333      2.00000
     50     -11.0515      2.00000
     51     -10.9348      2.00000
     52     -10.8468      2.00000
     53     -10.7488      2.00000
     54     -10.7365      2.00000
     55     -10.7210      2.00000
     56     -10.5146      2.00000
     57     -10.4356      2.00000
     58     -10.4270      2.00000
     59     -10.3117      2.00000
     60     -10.1276      2.00000
     61     -10.1257      2.00000
     62     -10.0352      2.00000
     63      -9.9896      2.00000
     64      -9.9159      2.00000
     65      -9.8392      2.00000
     66      -9.8303      2.00000
     67      -9.7162      2.00000
     68      -9.5363      2.00000
     69      -9.5289      2.00000
     70      -9.3188      2.00000
     71      -9.2419      2.00000
     72      -9.2316      2.00000
     73      -9.1176      2.00000
     74      -8.9402      2.00000
     75      -8.9293      2.00000
     76      -8.7189      2.00000
     77      -8.6418      2.00000
     78      -8.6310      2.00000
     79      -8.5170      2.00000
     80      -8.3403      2.00000
     81      -8.3286      2.00000
     82      -8.1180      2.00000
     83      -8.0409      2.00000
     84      -8.0298      2.00000
     85      -7.9159      2.00000
     86      -7.7394      2.00000
     87      -7.7273      2.00000
     88      -7.5167      2.00000
     89      -7.4396      2.00000
     90      -7.4286      2.00000
     91      -7.3147      2.00000
     92      -7.1382      2.00000
     93      -7.1260      2.00000
     94      -6.9154      2.00000
     95      -6.8384      2.00000
     96      -6.8273      2.00000
     97      -6.7136      2.00000
     98      -6.5368      2.00000
     99      -6.5250      2.00000
    100      -6.3132      2.00000
    101      -6.2366      2.00000
    102      -6.2203      2.00000
    103      -6.1097      2.00000
    104      -5.9355      2.00000
    105      -5.9239      2.00000
    106      -5.7066      2.00000
    107      -5.6266      2.00000
    108      -5.5610      2.00000
    109      -5.4681      2.00000
    110      -5.3342      2.00000
    111      -5.2937      2.00000
    112      -5.0915      2.00000
    113      -4.9994      2.00000
    114      -4.7384      2.00000
    115      -4.6835      2.00000
    116      -4.4984      2.00000
    117      -4.3377      2.00000
    118      -4.1314      2.00000
    119      -4.1001      2.00000
    120      -3.9739      1.00453
    121      -3.9135      0.00002
    122      -3.4530      0.00000
    123      -3.3003      0.00000
    124      -3.0872      0.00000
    125      -2.7888      0.00000
    126      -2.6757      0.00000
    127      -2.3543      0.00000
    128      -2.3029      0.00000
    129      -2.1833      0.00000
    130      -2.1607      0.00000
    131      -1.8671      0.00000
    132      -1.7563      0.00000
    133      -1.6697      0.00000
    134      -1.6491      0.00000
    135      -1.6434      0.00000
    136      -1.5645      0.00000
    137      -1.4220      0.00000
    138      -1.1600      0.00000
    139      -1.1456      0.00000
    140      -1.0651      0.00000
    141      -0.9648      0.00000
    142      -0.8137      0.00000
    143      -0.5596      0.00000
    144      -0.5355      0.00000
    145      -0.4659      0.00000
    146      -0.3639      0.00000
    147      -0.2137      0.00000
    148      -0.1129      0.00000
    149      -0.0054      0.00000
    150       0.0415      0.00000
    151       0.1347      0.00000
    152       0.2373      0.00000
    153       0.3876      0.00000
    154       0.3940      0.00000
    155       0.4014      0.00000
    156       0.6425      0.00000
    157       0.6860      0.00000
    158       0.7359      0.00000
    159       0.8386      0.00000
    160       0.8728      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.1987      2.00000
      2     -25.1649      2.00000
      3     -24.5180      2.00000
      4     -24.4849      2.00000
      5     -23.9309      2.00000
      6     -23.8980      2.00000
      7     -23.3346      2.00000
      8     -23.3017      2.00000
      9     -22.7347      2.00000
     10     -22.7017      2.00000
     11     -22.1338      2.00000
     12     -22.1008      2.00000
     13     -21.5325      2.00000
     14     -21.4996      2.00000
     15     -20.9311      2.00000
     16     -20.8982      2.00000
     17     -20.3299      2.00000
     18     -20.2970      2.00000
     19     -19.7302      2.00000
     20     -19.6973      2.00000
     21     -19.1347      2.00000
     22     -19.1019      2.00000
     23     -18.5238      2.00000
     24     -18.4952      2.00000
     25     -16.8777      2.00000
     26     -16.8755      2.00000
     27     -16.1035      2.00000
     28     -16.0930      2.00000
     29     -15.5063      2.00000
     30     -15.4945      2.00000
     31     -14.9115      2.00000
     32     -14.8996      2.00000
     33     -14.3123      2.00000
     34     -14.3004      2.00000
     35     -13.7116      2.00000
     36     -13.6997      2.00000
     37     -13.1105      2.00000
     38     -13.0985      2.00000
     39     -12.5091      2.00000
     40     -12.4972      2.00000
     41     -11.9079      2.00000
     42     -11.8960      2.00000
     43     -11.7767      2.00000
     44     -11.7672      2.00000
     45     -11.5893      2.00000
     46     -11.4197      2.00000
     47     -11.3079      2.00000
     48     -11.2959      2.00000
     49     -11.1579      2.00000
     50     -11.0276      2.00000
     51     -10.9873      2.00000
     52     -10.9345      2.00000
     53     -10.8353      2.00000
     54     -10.7043      2.00000
     55     -10.7042      2.00000
     56     -10.6918      2.00000
     57     -10.4454      2.00000
     58     -10.3729      2.00000
     59     -10.3614      2.00000
     60     -10.2508      2.00000
     61     -10.2239      2.00000
     62     -10.1010      2.00000
     63      -9.9872      2.00000
     64      -9.9674      2.00000
     65      -9.8464      2.00000
     66      -9.7760      2.00000
     67      -9.7651      2.00000
     68      -9.6560      2.00000
     69      -9.6269      2.00000
     70      -9.5045      2.00000
     71      -9.2495      2.00000
     72      -9.1773      2.00000
     73      -9.1664      2.00000
     74      -9.0592      2.00000
     75      -9.0274      2.00000
     76      -8.9049      2.00000
     77      -8.6495      2.00000
     78      -8.5767      2.00000
     79      -8.5658      2.00000
     80      -8.4592      2.00000
     81      -8.4266      2.00000
     82      -8.3040      2.00000
     83      -8.0486      2.00000
     84      -7.9756      2.00000
     85      -7.9647      2.00000
     86      -7.8583      2.00000
     87      -7.8254      2.00000
     88      -7.7028      2.00000
     89      -7.4474      2.00000
     90      -7.3743      2.00000
     91      -7.3634      2.00000
     92      -7.2571      2.00000
     93      -7.2241      2.00000
     94      -7.1015      2.00000
     95      -6.8461      2.00000
     96      -6.7732      2.00000
     97      -6.7622      2.00000
     98      -6.6558      2.00000
     99      -6.6231      2.00000
    100      -6.5004      2.00000
    101      -6.2440      2.00000
    102      -6.1689      2.00000
    103      -6.1569      2.00000
    104      -6.0531      2.00000
    105      -6.0204      2.00000
    106      -5.8979      2.00000
    107      -5.6365      2.00000
    108      -5.5340      2.00000
    109      -5.5147      2.00000
    110      -5.4346      2.00000
    111      -5.3736      2.00000
    112      -5.2662      2.00000
    113      -5.0176      2.00000
    114      -4.8730      2.00000
    115      -4.6911      2.00000
    116      -4.6151      2.00000
    117      -4.3103      2.00000
    118      -4.2199      2.00000
    119      -4.1025      2.00000
    120      -4.0633      2.00000
    121      -3.8491      0.00000
    122      -3.6939      0.00000
    123      -3.3139      0.00000
    124      -3.2254      0.00000
    125      -2.8530      0.00000
    126      -2.6977      0.00000
    127      -2.4608      0.00000
    128      -2.3516      0.00000
    129      -2.2086      0.00000
    130      -2.0044      0.00000
    131      -1.9520      0.00000
    132      -1.7846      0.00000
    133      -1.6846      0.00000
    134      -1.5723      0.00000
    135      -1.3807      0.00000
    136      -1.3348      0.00000
    137      -1.1911      0.00000
    138      -1.0694      0.00000
    139      -0.9741      0.00000
    140      -0.7997      0.00000
    141      -0.7767      0.00000
    142      -0.6127      0.00000
    143      -0.5909      0.00000
    144      -0.4676      0.00000
    145      -0.3739      0.00000
    146      -0.2136      0.00000
    147      -0.1762      0.00000
    148       0.0066      0.00000
    149       0.0099      0.00000
    150       0.1338      0.00000
    151       0.2179      0.00000
    152       0.2276      0.00000
    153       0.4250      0.00000
    154       0.6111      0.00000
    155       0.7105      0.00000
    156       0.7346      0.00000
    157       0.8284      0.00000
    158       0.8610      0.00000
    159       1.0263      0.00000
    160       1.2141      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.2281      2.00000
      2     -25.1866      2.00000
      3     -24.5460      2.00000
      4     -24.5054      2.00000
      5     -23.9587      2.00000
      6     -23.9183      2.00000
      7     -23.3624      2.00000
      8     -23.3220      2.00000
      9     -22.7624      2.00000
     10     -22.7220      2.00000
     11     -22.1615      2.00000
     12     -22.1211      2.00000
     13     -21.5603      2.00000
     14     -21.5199      2.00000
     15     -20.9589      2.00000
     16     -20.9185      2.00000
     17     -20.3577      2.00000
     18     -20.3173      2.00000
     19     -19.7580      2.00000
     20     -19.7176      2.00000
     21     -19.1624      2.00000
     22     -19.1221      2.00000
     23     -18.5469      2.00000
     24     -18.5118      2.00000
     25     -16.9341      2.00000
     26     -16.9301      2.00000
     27     -16.1610      2.00000
     28     -16.1512      2.00000
     29     -15.5643      2.00000
     30     -15.5533      2.00000
     31     -14.9696      2.00000
     32     -14.9584      2.00000
     33     -14.3704      2.00000
     34     -14.3592      2.00000
     35     -13.7697      2.00000
     36     -13.7585      2.00000
     37     -13.1686      2.00000
     38     -13.1574      2.00000
     39     -12.5672      2.00000
     40     -12.5560      2.00000
     41     -11.9660      2.00000
     42     -11.9548      2.00000
     43     -11.8598      2.00000
     44     -11.7762      2.00000
     45     -11.3660      2.00000
     46     -11.3548      2.00000
     47     -11.2644      2.00000
     48     -11.1040      2.00000
     49     -11.0813      2.00000
     50     -11.0370      2.00000
     51     -10.9521      2.00000
     52     -10.9411      2.00000
     53     -10.7625      2.00000
     54     -10.7508      2.00000
     55     -10.5601      2.00000
     56     -10.4219      2.00000
     57     -10.4011      2.00000
     58     -10.3755      2.00000
     59     -10.2935      2.00000
     60     -10.2509      2.00000
     61     -10.0461      2.00000
     62     -10.0262      2.00000
     63      -9.9594      2.00000
     64      -9.8227      2.00000
     65      -9.8040      2.00000
     66      -9.7847      2.00000
     67      -9.6996      2.00000
     68      -9.6612      2.00000
     69      -9.3624      2.00000
     70      -9.2245      2.00000
     71      -9.2052      2.00000
     72      -9.1885      2.00000
     73      -9.1022      2.00000
     74      -9.0650      2.00000
     75      -8.7625      2.00000
     76      -8.6241      2.00000
     77      -8.6046      2.00000
     78      -8.5886      2.00000
     79      -8.5020      2.00000
     80      -8.4651      2.00000
     81      -8.1616      2.00000
     82      -8.0230      2.00000
     83      -8.0035      2.00000
     84      -7.9877      2.00000
     85      -7.9010      2.00000
     86      -7.8642      2.00000
     87      -7.5604      2.00000
     88      -7.4218      2.00000
     89      -7.4023      2.00000
     90      -7.3865      2.00000
     91      -7.2997      2.00000
     92      -7.2630      2.00000
     93      -6.9591      2.00000
     94      -6.8206      2.00000
     95      -6.8008      2.00000
     96      -6.7851      2.00000
     97      -6.6984      2.00000
     98      -6.6616      2.00000
     99      -6.3570      2.00000
    100      -6.2162      2.00000
    101      -6.1918      2.00000
    102      -6.1839      2.00000
    103      -6.0942      2.00000
    104      -6.0604      2.00000
    105      -5.7497      2.00000
    106      -5.5865      2.00000
    107      -5.5842      2.00000
    108      -5.5234      2.00000
    109      -5.4607      2.00000
    110      -5.4582      2.00000
    111      -5.1232      2.00000
    112      -4.9817      2.00000
    113      -4.9406      2.00000
    114      -4.8596      2.00000
    115      -4.5834      2.00000
    116      -4.4938      2.00000
    117      -4.2096      2.00000
    118      -4.0976      2.00000
    119      -4.0890      2.00000
    120      -4.0482      2.00000
    121      -3.7981      0.00000
    122      -3.5890      0.00000
    123      -2.8245      0.00000
    124      -2.7358      0.00000
    125      -2.7231      0.00000
    126      -2.5202      0.00000
    127      -2.5018      0.00000
    128      -2.1945      0.00000
    129      -2.0621      0.00000
    130      -1.9192      0.00000
    131      -1.9144      0.00000
    132      -1.8273      0.00000
    133      -1.6741      0.00000
    134      -1.6367      0.00000
    135      -1.4635      0.00000
    136      -1.3171      0.00000
    137      -1.3057      0.00000
    138      -1.2028      0.00000
    139      -1.1884      0.00000
    140      -1.0704      0.00000
    141      -0.9680      0.00000
    142      -0.8675      0.00000
    143      -0.7171      0.00000
    144      -0.7091      0.00000
    145      -0.6535      0.00000
    146      -0.5932      0.00000
    147      -0.4721      0.00000
    148      -0.2679      0.00000
    149      -0.1170      0.00000
    150      -0.1115      0.00000
    151      -0.1097      0.00000
    152      -0.0638      0.00000
    153       0.1282      0.00000
    154       0.3330      0.00000
    155       0.3340      0.00000
    156       0.4721      0.00000
    157       0.4850      0.00000
    158       0.4910      0.00000
    159       0.5585      0.00000
    160       0.7294      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.2144      2.00000
      2     -25.1807      2.00000
      3     -24.5329      2.00000
      4     -24.5000      2.00000
      5     -23.9457      2.00000
      6     -23.9129      2.00000
      7     -23.3494      2.00000
      8     -23.3166      2.00000
      9     -22.7495      2.00000
     10     -22.7167      2.00000
     11     -22.1485      2.00000
     12     -22.1157      2.00000
     13     -21.5473      2.00000
     14     -21.5145      2.00000
     15     -20.9459      2.00000
     16     -20.9131      2.00000
     17     -20.3447      2.00000
     18     -20.3119      2.00000
     19     -19.7450      2.00000
     20     -19.7122      2.00000
     21     -19.1495      2.00000
     22     -19.1168      2.00000
     23     -18.5360      2.00000
     24     -18.5076      2.00000
     25     -16.9141      2.00000
     26     -16.9112      2.00000
     27     -16.1392      2.00000
     28     -16.1304      2.00000
     29     -15.5419      2.00000
     30     -15.5319      2.00000
     31     -14.9471      2.00000
     32     -14.9370      2.00000
     33     -14.3479      2.00000
     34     -14.3378      2.00000
     35     -13.7472      2.00000
     36     -13.7371      2.00000
     37     -13.1461      2.00000
     38     -13.1359      2.00000
     39     -12.5447      2.00000
     40     -12.5346      2.00000
     41     -11.9435      2.00000
     42     -11.9334      2.00000
     43     -11.8203      2.00000
     44     -11.7725      2.00000
     45     -11.4355      2.00000
     46     -11.3435      2.00000
     47     -11.3334      2.00000
     48     -11.2952      2.00000
     49     -11.0759      2.00000
     50     -10.9989      2.00000
     51     -10.9890      2.00000
     52     -10.8718      2.00000
     53     -10.7398      2.00000
     54     -10.7291      2.00000
     55     -10.6958      2.00000
     56     -10.5841      2.00000
     57     -10.4287      2.00000
     58     -10.3721      2.00000
     59     -10.3022      2.00000
     60     -10.1623      2.00000
     61     -10.0918      2.00000
     62     -10.0216      2.00000
     63     -10.0040      2.00000
     64      -9.9863      2.00000
     65      -9.8300      2.00000
     66      -9.7749      2.00000
     67      -9.7087      2.00000
     68      -9.5705      2.00000
     69      -9.4954      2.00000
     70      -9.3899      2.00000
     71      -9.2308      2.00000
     72      -9.1757      2.00000
     73      -9.1123      2.00000
     74      -8.9743      2.00000
     75      -8.8958      2.00000
     76      -8.7901      2.00000
     77      -8.6301      2.00000
     78      -8.5750      2.00000
     79      -8.5124      2.00000
     80      -8.3744      2.00000
     81      -8.2950      2.00000
     82      -8.1892      2.00000
     83      -8.0290      2.00000
     84      -7.9739      2.00000
     85      -7.9115      2.00000
     86      -7.7735      2.00000
     87      -7.6937      2.00000
     88      -7.5879      2.00000
     89      -7.4277      2.00000
     90      -7.3726      2.00000
     91      -7.3102      2.00000
     92      -7.1723      2.00000
     93      -7.0924      2.00000
     94      -6.9866      2.00000
     95      -6.8265      2.00000
     96      -6.7715      2.00000
     97      -6.7089      2.00000
     98      -6.5709      2.00000
     99      -6.4913      2.00000
    100      -6.3853      2.00000
    101      -6.2194      2.00000
    102      -6.1653      2.00000
    103      -6.1071      2.00000
    104      -5.9696      2.00000
    105      -5.8895      2.00000
    106      -5.7822      2.00000
    107      -5.5662      2.00000
    108      -5.5092      2.00000
    109      -5.4976      2.00000
    110      -5.3686      2.00000
    111      -5.2608      2.00000
    112      -5.1587      2.00000
    113      -4.9118      2.00000
    114      -4.7708      2.00000
    115      -4.6534      2.00000
    116      -4.5755      2.00000
    117      -4.2377      2.00000
    118      -4.1866      2.00000
    119      -4.0629      2.00000
    120      -3.9938      1.84212
    121      -3.7303      0.00000
    122      -3.5279      0.00000
    123      -3.2439      0.00000
    124      -3.1739      0.00000
    125      -2.6740      0.00000
    126      -2.4879      0.00000
    127      -2.4619      0.00000
    128      -2.2461      0.00000
    129      -2.1709      0.00000
    130      -2.0760      0.00000
    131      -1.9522      0.00000
    132      -1.8709      0.00000
    133      -1.5714      0.00000
    134      -1.4798      0.00000
    135      -1.4598      0.00000
    136      -1.4494      0.00000
    137      -1.2752      0.00000
    138      -1.2574      0.00000
    139      -0.9695      0.00000
    140      -0.8800      0.00000
    141      -0.8618      0.00000
    142      -0.8240      0.00000
    143      -0.8052      0.00000
    144      -0.6753      0.00000
    145      -0.5974      0.00000
    146      -0.3696      0.00000
    147      -0.2792      0.00000
    148      -0.2646      0.00000
    149      -0.2523      0.00000
    150      -0.2193      0.00000
    151      -0.0745      0.00000
    152       0.2311      0.00000
    153       0.2861      0.00000
    154       0.3154      0.00000
    155       0.3220      0.00000
    156       0.3500      0.00000
    157       0.5267      0.00000
    158       0.7673      0.00000
    159       0.8324      0.00000
    160       0.9506      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.1881      2.00000
      2     -25.1752      2.00000
      3     -24.5077      2.00000
      4     -24.4950      2.00000
      5     -23.9207      2.00000
      6     -23.9081      2.00000
      7     -23.3244      2.00000
      8     -23.3118      2.00000
      9     -22.7244      2.00000
     10     -22.7118      2.00000
     11     -22.1235      2.00000
     12     -22.1109      2.00000
     13     -21.5223      2.00000
     14     -21.5097      2.00000
     15     -20.9209      2.00000
     16     -20.9083      2.00000
     17     -20.3197      2.00000
     18     -20.3071      2.00000
     19     -19.7200      2.00000
     20     -19.7074      2.00000
     21     -19.1245      2.00000
     22     -19.1120      2.00000
     23     -18.5149      2.00000
     24     -18.5040      2.00000
     25     -16.8811      2.00000
     26     -16.8802      2.00000
     27     -16.1017      2.00000
     28     -16.0978      2.00000
     29     -15.5028      2.00000
     30     -15.4983      2.00000
     31     -14.9080      2.00000
     32     -14.9034      2.00000
     33     -14.3088      2.00000
     34     -14.3042      2.00000
     35     -13.7081      2.00000
     36     -13.7035      2.00000
     37     -13.1070      2.00000
     38     -13.1023      2.00000
     39     -12.5056      2.00000
     40     -12.5010      2.00000
     41     -11.9044      2.00000
     42     -11.8998      2.00000
     43     -11.7869      2.00000
     44     -11.7693      2.00000
     45     -11.6485      2.00000
     46     -11.5608      2.00000
     47     -11.3044      2.00000
     48     -11.2998      2.00000
     49     -11.0441      2.00000
     50     -11.0262      2.00000
     51     -10.9521      2.00000
     52     -10.8901      2.00000
     53     -10.8550      2.00000
     54     -10.8175      2.00000
     55     -10.7000      2.00000
     56     -10.6951      2.00000
     57     -10.4357      2.00000
     58     -10.4089      2.00000
     59     -10.2618      2.00000
     60     -10.2255      2.00000
     61     -10.2116      2.00000
     62     -10.1575      2.00000
     63      -9.9777      2.00000
     64      -9.9700      2.00000
     65      -9.8387      2.00000
     66      -9.8109      2.00000
     67      -9.6650      2.00000
     68      -9.6287      2.00000
     69      -9.6170      2.00000
     70      -9.5645      2.00000
     71      -9.2390      2.00000
     72      -9.2115      2.00000
     73      -9.0668      2.00000
     74      -9.0295      2.00000
     75      -9.0197      2.00000
     76      -8.9680      2.00000
     77      -8.6382      2.00000
     78      -8.6107      2.00000
     79      -8.4664      2.00000
     80      -8.4288      2.00000
     81      -8.4195      2.00000
     82      -8.3680      2.00000
     83      -8.0370      2.00000
     84      -8.0095      2.00000
     85      -7.8653      2.00000
     86      -7.8276      2.00000
     87      -7.8185      2.00000
     88      -7.7671      2.00000
     89      -7.4357      2.00000
     90      -7.4082      2.00000
     91      -7.2640      2.00000
     92      -7.2263      2.00000
     93      -7.2173      2.00000
     94      -7.1659      2.00000
     95      -6.8346      2.00000
     96      -6.8071      2.00000
     97      -6.6630      2.00000
     98      -6.6253      2.00000
     99      -6.6161      2.00000
    100      -6.5645      2.00000
    101      -6.2310      2.00000
    102      -6.2033      2.00000
    103      -6.0610      2.00000
    104      -6.0227      2.00000
    105      -6.0135      2.00000
    106      -5.9627      2.00000
    107      -5.5961      2.00000
    108      -5.5667      2.00000
    109      -5.4435      2.00000
    110      -5.3894      2.00000
    111      -5.3726      2.00000
    112      -5.3433      2.00000
    113      -4.8361      2.00000
    114      -4.7848      2.00000
    115      -4.7622      2.00000
    116      -4.7219      2.00000
    117      -4.2284      2.00000
    118      -4.2145      2.00000
    119      -4.0386      2.00000
    120      -4.0062      1.97807
    121      -3.9379      0.01120
    122      -3.8705      0.00000
    123      -3.2918      0.00000
    124      -3.2593      0.00000
    125      -2.9658      0.00000
    126      -2.8991      0.00000
    127      -2.4919      0.00000
    128      -2.4424      0.00000
    129      -2.2002      0.00000
    130      -2.1319      0.00000
    131      -1.8662      0.00000
    132      -1.8018      0.00000
    133      -1.6878      0.00000
    134      -1.4895      0.00000
    135      -1.4728      0.00000
    136      -1.3926      0.00000
    137      -1.2448      0.00000
    138      -1.1822      0.00000
    139      -0.8919      0.00000
    140      -0.8350      0.00000
    141      -0.6435      0.00000
    142      -0.5796      0.00000
    143      -0.4536      0.00000
    144      -0.2908      0.00000
    145      -0.2334      0.00000
    146      -0.2246      0.00000
    147      -0.0959      0.00000
    148      -0.0423      0.00000
    149       0.0220      0.00000
    150       0.1133      0.00000
    151       0.3100      0.00000
    152       0.3683      0.00000
    153       0.4346      0.00000
    154       0.5589      0.00000
    155       0.5841      0.00000
    156       0.5951      0.00000
    157       0.6230      0.00000
    158       0.9111      0.00000
    159       0.9181      0.00000
    160       0.9694      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
 10.490  13.956   0.002  -0.002  -0.000  -0.011   0.009   0.000
 13.956  18.566   0.003  -0.002  -0.000  -0.015   0.012   0.000
  0.002   0.003  -4.580   0.017  -0.000   8.953  -0.026   0.000
 -0.002  -0.002   0.017  -4.585   0.000  -0.026   8.960  -0.000
 -0.000  -0.000  -0.000   0.000  -4.566   0.000  -0.000   8.931
 -0.011  -0.015   8.953  -0.026   0.000 -19.649   0.040  -0.000
  0.009   0.012  -0.026   8.960  -0.000   0.040 -19.661   0.000
  0.000   0.000   0.000  -0.000   8.931  -0.000   0.000 -19.617
 total augmentation occupancy for first ion, spin component:           1
  8.626  -3.879   0.807  -0.873   0.000   0.149  -0.164   0.000
 -3.879   1.864  -0.504   0.533   0.000  -0.090   0.099   0.000
  0.807  -0.504   1.713  -0.545   0.000   0.150  -0.086   0.000
 -0.873   0.533  -0.545   1.822   0.000  -0.087   0.170   0.000
  0.000   0.000   0.000   0.000   1.202   0.000   0.000   0.073
  0.149  -0.090   0.150  -0.087   0.000   0.016  -0.013   0.000
 -0.164   0.099  -0.086   0.170   0.000  -0.013   0.019   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time      3.6617: real time      3.6863
    FORLOC:  cpu time      0.3568: real time      0.3582
    FORNL :  cpu time     15.7905: real time     15.9120
    STRESS:  cpu time     75.4274: real time     76.0555
    FORCOR:  cpu time      1.1896: real time      1.1952
    FORHAR:  cpu time      0.5893: real time      0.5921
    MIXING:  cpu time      0.0505: real time      0.0507
    OFIELD:  cpu time      0.0002: real time      0.0003

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

         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)   -4.73928

 E6    (eV) :    -3.5432
 E8    (eV) :    -1.1961
 % E8        : 25.24
    FORVDW:  cpu time      0.5996: real time      0.6023

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   126.96509   126.96509   126.96509
  Ewald  355216.36423358605.42405************     0.00000 -3507.84024     0.00000
  Hartree359390.62679360423.38810************     0.00000  -968.06427    -0.00000
  E(xc)    -939.56466  -923.54599  -919.71467    -0.00000   -17.29374    -0.00000
  Local  ************************714116.20596    -0.00000  4064.73284    -0.00000
  n-local  -332.84629  -390.61463  -405.34643     0.02581    64.16650    -0.28984
  augment    13.82388    13.42817    13.27819     0.00000     0.56477     0.00000
  Kinetic  4198.48194  3877.16377  3794.57340    -1.09212   361.59312     1.19448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.07227    -5.66772    -5.25595    -0.00000    -0.32630     0.00000
  -------------------------------------------------------------------------------------
  Total       0.46321     2.81087     2.66826     0.00000    -2.46731     0.00000
  in kB       0.36743     2.22966     2.11653     0.00000    -1.95714     0.00000
  external pressure =        1.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2019.82
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-70.368820538 78.826912283     0.000000000  0.000000000  0.012686023

  length of vectors
     4.018630062  6.376181981105.666707169     0.248841019  0.210234001  0.012686023


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.769E-15 0.907E+02 -.174E+04   0.716E-14 -.946E+02 0.174E+04   0.117E-17 0.321E+01 -.269E+01   0.813E-14 0.336E-01 -.403E-01
   0.194E-14 0.892E+02 -.116E+04   -.390E-14 -.933E+02 0.116E+04   0.592E-18 0.428E+01 -.474E+01   0.396E-14 -.333E-03 0.899E+00
   0.265E-13 0.892E+02 -.145E+04   -.131E-13 -.933E+02 0.145E+04   -.124E-17 0.427E+01 -.472E+01   0.838E-14 0.681E-03 0.897E+00
   0.676E-15 0.892E+02 0.135E+02   0.647E-14 -.933E+02 -.932E+01   -.102E-17 0.427E+01 -.473E+01   0.282E-14 -.522E-03 0.868E+00
   0.349E-13 0.892E+02 0.306E+03   -.126E-13 -.933E+02 -.302E+03   0.103E-17 0.427E+01 -.473E+01   -.489E-14 -.623E-03 0.868E+00
   -.410E-14 0.892E+02 0.599E+03   -.641E-14 -.933E+02 -.594E+03   -.126E-17 0.428E+01 -.473E+01   -.708E-14 -.652E-03 0.870E+00
   0.432E-13 0.892E+02 -.279E+03   -.842E-14 -.933E+02 0.283E+03   -.350E-18 0.428E+01 -.473E+01   -.417E-13 -.513E-03 0.869E+00
   0.394E-13 0.892E+02 0.599E+03   -.768E-14 -.933E+02 -.594E+03   -.148E-17 0.428E+01 -.473E+01   -.135E-13 -.652E-03 0.870E+00
   0.303E-14 0.892E+02 0.891E+03   0.537E-14 -.933E+02 -.887E+03   -.145E-17 0.428E+01 -.473E+01   0.324E-14 0.550E-04 0.876E+00
   -.145E-14 0.892E+02 -.279E+03   -.743E-14 -.933E+02 0.283E+03   -.481E-19 0.428E+01 -.473E+01   -.223E-13 -.513E-03 0.869E+00
   0.246E-16 0.892E+02 0.306E+03   -.120E-13 -.933E+02 -.302E+03   0.155E-17 0.427E+01 -.473E+01   0.190E-14 -.623E-03 0.868E+00
   0.417E-13 0.892E+02 0.891E+03   0.631E-14 -.933E+02 -.887E+03   0.173E-17 0.428E+01 -.473E+01   -.152E-13 0.550E-04 0.876E+00
   0.411E-13 0.892E+02 -.572E+03   -.126E-13 -.933E+02 0.576E+03   0.740E-18 0.428E+01 -.473E+01   -.162E-13 -.543E-03 0.870E+00
   -.571E-15 0.892E+02 -.145E+04   -.166E-13 -.933E+02 0.145E+04   0.150E-17 0.427E+01 -.472E+01   0.307E-13 0.681E-03 0.897E+00
   0.374E-13 0.891E+02 0.147E+04   -.684E-14 -.931E+02 -.147E+04   -.379E-17 0.372E+01 -.460E+01   -.327E-13 -.200E+00 0.547E+00
   0.477E-13 0.892E+02 -.864E+03   0.556E-14 -.933E+02 0.868E+03   -.529E-18 0.428E+01 -.473E+01   -.124E-13 -.576E-03 0.877E+00
   0.127E-14 0.892E+02 -.572E+03   -.100E-13 -.933E+02 0.576E+03   0.382E-18 0.428E+01 -.473E+01   -.265E-14 -.543E-03 0.870E+00
   -.283E-16 0.892E+02 -.864E+03   0.467E-14 -.933E+02 0.868E+03   -.690E-18 0.428E+01 -.473E+01   0.610E-15 -.576E-03 0.877E+00
   -.554E-15 0.891E+02 0.147E+04   -.584E-14 -.931E+02 -.147E+04   0.546E-17 0.372E+01 -.460E+01   -.114E-13 -.200E+00 0.547E+00
   0.712E-15 0.892E+02 0.118E+04   -.111E-13 -.933E+02 -.118E+04   -.240E-20 0.429E+01 -.472E+01   -.238E-13 -.432E-02 0.869E+00
   0.445E-13 0.892E+02 0.135E+02   0.761E-14 -.933E+02 -.932E+01   -.135E-17 0.427E+01 -.473E+01   -.101E-13 -.522E-03 0.868E+00
   0.502E-13 0.892E+02 0.118E+04   -.106E-13 -.933E+02 -.118E+04   -.491E-18 0.429E+01 -.472E+01   -.393E-13 -.432E-02 0.869E+00
   0.423E-13 0.892E+02 -.116E+04   0.344E-14 -.933E+02 0.116E+04   -.621E-18 0.428E+01 -.474E+01   -.212E-13 -.333E-03 0.899E+00
   0.390E-13 0.907E+02 -.174E+04   0.902E-14 -.946E+02 0.174E+04   0.103E-17 0.321E+01 -.269E+01   -.708E-14 0.336E-01 -.403E-01
   0.306E-14 0.218E+02 -.880E+02   -.213E-14 -.257E+02 0.922E+02   0.103E-18 0.402E+01 -.448E+01   -.342E-14 -.625E-05 0.217E+00
   0.230E-15 0.218E+02 -.234E+03   -.286E-14 -.257E+02 0.238E+03   0.968E-19 0.402E+01 -.448E+01   0.525E-15 0.900E-04 0.220E+00
   0.663E-14 0.218E+02 -.161E+03   -.143E-14 -.257E+02 0.165E+03   -.573E-19 0.402E+01 -.448E+01   -.111E-14 0.340E-04 0.218E+00
   0.461E-14 0.218E+02 -.149E+02   -.275E-14 -.257E+02 0.191E+02   -.872E-20 0.402E+01 -.448E+01   -.123E-14 -.450E-05 0.217E+00
   0.506E-16 0.218E+02 -.161E+03   -.316E-14 -.257E+02 0.165E+03   0.800E-19 0.402E+01 -.448E+01   0.137E-14 0.340E-04 0.218E+00
   -.245E-17 0.218E+02 -.880E+02   -.195E-14 -.257E+02 0.922E+02   -.874E-19 0.402E+01 -.448E+01   -.535E-15 -.625E-05 0.217E+00
   0.789E-14 0.218E+02 -.307E+03   -.283E-14 -.257E+02 0.312E+03   0.916E-19 0.402E+01 -.448E+01   -.717E-15 -.230E-03 0.227E+00
   -.354E-15 0.218E+02 -.149E+02   -.272E-14 -.257E+02 0.191E+02   0.251E-19 0.402E+01 -.448E+01   0.197E-14 -.450E-05 0.217E+00
   0.126E-15 0.218E+02 0.131E+03   -.220E-14 -.257E+02 -.127E+03   -.347E-19 0.402E+01 -.448E+01   -.823E-15 0.163E-04 0.217E+00
   0.497E-14 0.218E+02 0.582E+02   -.136E-14 -.257E+02 -.540E+02   -.398E-19 0.402E+01 -.448E+01   0.929E-15 0.153E-05 0.217E+00
   0.961E-15 0.282E+02 -.451E+03   -.886E-15 -.318E+02 0.456E+03   -.310E-19 0.398E+01 -.438E+01   0.277E-14 0.307E-01 -.115E+00
   0.480E-14 0.218E+02 0.351E+03   -.248E-14 -.257E+02 -.346E+03   0.151E-18 0.402E+01 -.448E+01   -.579E-14 -.332E-01 0.193E+00
   0.746E-14 0.218E+02 -.234E+03   -.256E-14 -.257E+02 0.238E+03   0.100E-18 0.402E+01 -.448E+01   -.227E-14 0.900E-04 0.220E+00
   -.805E-15 0.218E+02 -.307E+03   -.259E-14 -.257E+02 0.312E+03   -.105E-18 0.402E+01 -.448E+01   0.204E-14 -.230E-03 0.227E+00
   0.375E-14 0.218E+02 -.381E+03   -.154E-14 -.257E+02 0.385E+03   -.105E-18 0.402E+01 -.448E+01   0.321E-14 -.815E-02 0.215E+00
   0.579E-14 0.218E+02 0.131E+03   -.205E-14 -.257E+02 -.127E+03   -.291E-20 0.402E+01 -.448E+01   -.197E-14 0.163E-04 0.217E+00
   0.680E-15 0.218E+02 0.204E+03   -.277E-14 -.257E+02 -.200E+03   -.635E-19 0.402E+01 -.448E+01   0.947E-15 -.419E-04 0.218E+00
   0.704E-14 0.282E+02 -.451E+03   -.775E-15 -.318E+02 0.456E+03   -.458E-19 0.398E+01 -.438E+01   0.881E-15 0.307E-01 -.115E+00
   -.322E-16 0.218E+02 0.582E+02   -.298E-14 -.257E+02 -.540E+02   -.514E-19 0.402E+01 -.448E+01   0.191E-14 0.153E-05 0.217E+00
   0.872E-14 0.218E+02 0.204E+03   -.263E-14 -.257E+02 -.200E+03   -.906E-19 0.402E+01 -.448E+01   -.121E-14 -.419E-04 0.218E+00
   -.107E-15 0.218E+02 0.278E+03   -.359E-14 -.257E+02 -.273E+03   0.742E-19 0.402E+01 -.448E+01   -.436E-14 -.942E-03 0.219E+00
   0.599E-14 0.218E+02 0.278E+03   -.143E-14 -.257E+02 -.273E+03   -.105E-18 0.402E+01 -.448E+01   -.672E-14 -.942E-03 0.219E+00
   0.994E-15 0.218E+02 0.351E+03   -.238E-14 -.257E+02 -.346E+03   0.168E-18 0.402E+01 -.448E+01   -.117E-14 -.332E-01 0.193E+00
   0.144E-14 0.218E+02 -.381E+03   -.252E-14 -.257E+02 0.385E+03   -.561E-19 0.402E+01 -.448E+01   0.954E-14 -.815E-02 0.215E+00
   0.505E-13 -.936E+02 -.148E+04   0.900E-14 0.119E+03 0.145E+04   0.193E-17 -.250E+02 0.284E+02   -.231E-13 0.807E-03 0.114E+01
   -.698E-14 -.936E+02 -.112E+04   -.507E-14 0.119E+03 0.109E+04   0.117E-17 -.250E+02 0.284E+02   -.147E-13 0.967E-04 0.111E+01
   0.911E-13 -.936E+02 -.112E+04   0.688E-14 0.119E+03 0.109E+04   0.369E-18 -.250E+02 0.284E+02   -.735E-13 0.967E-04 0.111E+01
   -.316E-14 -.936E+02 -.148E+04   0.177E-13 0.119E+03 0.145E+04   -.324E-17 -.250E+02 0.284E+02   -.959E-15 0.807E-03 0.114E+01
   0.645E-13 -.936E+02 -.751E+03   -.589E-14 0.119E+03 0.722E+03   0.184E-17 -.250E+02 0.284E+02   -.359E-13 -.175E-03 0.109E+01
   0.789E-13 -.936E+02 0.346E+03   -.352E-15 0.119E+03 -.375E+03   -.871E-19 -.250E+02 0.284E+02   -.365E-13 -.693E-04 0.108E+01
   0.761E-13 -.936E+02 -.385E+03   0.107E-13 0.119E+03 0.356E+03   0.146E-18 -.250E+02 0.284E+02   -.410E-13 -.177E-03 0.109E+01
   0.744E-16 -.990E+02 0.216E+04   -.311E-14 0.126E+03 -.220E+04   -.492E-17 -.263E+02 0.320E+02   -.376E-13 0.135E+00 -.352E+00
   0.531E-13 -.990E+02 0.216E+04   0.783E-14 0.126E+03 -.220E+04   -.503E-17 -.263E+02 0.320E+02   -.674E-13 0.135E+00 -.352E+00
   -.396E-14 -.935E+02 0.181E+04   0.859E-14 0.119E+03 -.184E+04   -.103E-17 -.251E+02 0.284E+02   -.403E-13 0.359E-02 0.105E+01
   0.545E-13 -.935E+02 0.181E+04   0.227E-13 0.119E+03 -.184E+04   0.220E-17 -.251E+02 0.284E+02   -.732E-13 0.359E-02 0.105E+01
   -.352E-15 -.936E+02 0.144E+04   -.135E-14 0.119E+03 -.147E+04   -.209E-17 -.250E+02 0.284E+02   -.319E-13 -.751E-03 0.110E+01
   0.830E-13 -.936E+02 0.144E+04   0.102E-13 0.119E+03 -.147E+04   0.244E-17 -.250E+02 0.284E+02   -.658E-13 -.751E-03 0.110E+01
   0.666E-14 -.936E+02 0.108E+04   -.474E-14 0.119E+03 -.111E+04   -.134E-17 -.250E+02 0.284E+02   -.388E-13 -.418E-04 0.109E+01
   0.626E-13 -.936E+02 0.108E+04   0.676E-14 0.119E+03 -.111E+04   -.480E-18 -.250E+02 0.284E+02   -.550E-13 -.418E-04 0.109E+01
   0.108E-14 -.936E+02 0.712E+03   0.859E-14 0.119E+03 -.741E+03   -.241E-17 -.250E+02 0.284E+02   -.298E-13 -.650E-04 0.108E+01
   0.711E-13 -.936E+02 0.712E+03   0.201E-13 0.119E+03 -.741E+03   0.210E-17 -.250E+02 0.284E+02   -.477E-13 -.650E-04 0.108E+01
   -.496E-14 -.936E+02 0.346E+03   0.865E-14 0.119E+03 -.375E+03   0.172E-17 -.250E+02 0.284E+02   -.168E-13 -.693E-04 0.108E+01
   -.257E-14 -.935E+02 -.185E+04   -.551E-14 0.119E+03 0.182E+04   0.258E-17 -.246E+02 0.289E+02   0.396E-14 -.682E-01 0.578E+00
   -.175E-14 -.936E+02 -.193E+02   -.710E-14 0.119E+03 -.977E+01   -.175E-17 -.250E+02 0.284E+02   -.575E-13 -.101E-03 0.108E+01
   0.771E-13 -.936E+02 -.193E+02   0.929E-14 0.119E+03 -.977E+01   -.217E-17 -.250E+02 0.284E+02   -.118E-12 -.101E-03 0.108E+01
   0.701E-15 -.936E+02 -.385E+03   0.203E-13 0.119E+03 0.356E+03   0.430E-19 -.250E+02 0.284E+02   -.185E-13 -.177E-03 0.109E+01
   -.572E-14 -.936E+02 -.751E+03   0.653E-14 0.119E+03 0.722E+03   -.281E-17 -.250E+02 0.284E+02   -.127E-13 -.175E-03 0.109E+01
   0.683E-13 -.935E+02 -.185E+04   0.712E-14 0.119E+03 0.182E+04   0.244E-17 -.246E+02 0.289E+02   -.265E-13 -.682E-01 0.578E+00
 -----------------------------------------------------------------------------------------------
   0.137E-11 0.423E+03 -.504E+03   0.348E-14 0.121E-11 -.591E-11   -.751E-17 -.407E+03 0.473E+03   -.119E-11 -.231E+00 0.454E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -51.78731     58.01197        -0.000000     -0.930583      0.768957
      0.00000    -46.13176     51.67664         0.000000     -0.013433      0.077788
      2.00932    -45.77145     54.84431         0.000000     -0.026634      0.083639
      0.00000    -34.82066     39.00599        -0.000000     -0.014531      0.078788
      2.00932    -28.80479     35.83832        -0.000000     -0.014600      0.078761
      0.00000    -29.16511     32.67066        -0.000000     -0.014416      0.078732
      2.00932    -34.46035     42.17365        -0.000000     -0.014549      0.078778
      2.00932    -25.97702     32.67066         0.000000     -0.014416      0.078732
      0.00000    -26.33734     29.50299        -0.000000     -0.014542      0.079244
      0.00000    -37.64844     42.17365         0.000000     -0.014549      0.078778
      0.00000    -31.99289     35.83832        -0.000000     -0.014600      0.078761
      2.00932    -23.14924     29.50299        -0.000000     -0.014542      0.079244
      2.00932    -37.28812     45.34131        -0.000000     -0.014489      0.078678
      0.00000    -48.95954     54.84431        -0.000000     -0.026634      0.083639
      2.00932    -17.49369     23.16766        -0.000000     -0.702974      0.795811
      2.00932    -40.11590     48.50898         0.000000     -0.014049      0.078367
      0.00000    -40.47621     45.34131        -0.000000     -0.014489      0.078678
      0.00000    -43.30399     48.50898        -0.000000     -0.014049      0.078367
      0.00000    -20.68178     23.16766        -0.000000     -0.702974      0.795811
      0.00000    -23.50956     26.33533        -0.000000     -0.028150      0.087524
      2.00932    -31.63257     39.00599        -0.000000     -0.014531      0.078788
      2.00932    -20.32147     26.33533         0.000000     -0.028150      0.087524
      2.00932    -42.94367     51.67664         0.000000     -0.013433      0.077788
      2.00932    -48.59922     58.01197         0.000000     -0.930583      0.768957
      2.00932    -35.18784     42.98859         0.000000     -0.089883     -0.273608
      0.00000    -44.03149     49.32392         0.000000     -0.090387     -0.272737
      2.00932    -38.01562     46.15626         0.000000     -0.090010     -0.273420
      2.00932    -32.36007     39.82093         0.000000     -0.089895     -0.273661
      0.00000    -41.20371     46.15626         0.000000     -0.090010     -0.273420
      0.00000    -38.37593     42.98859         0.000000     -0.089883     -0.273608
      2.00932    -43.67117     52.49158        -0.000000     -0.091260     -0.270844
      0.00000    -35.54816     39.82093         0.000000     -0.089895     -0.273661
      0.00000    -29.89261     33.48560         0.000000     -0.089901     -0.273548
      2.00932    -29.53229     36.65326         0.000000     -0.089860     -0.273653
      0.00000    -52.51481     58.82691        -0.000000      0.203216     -0.462458
      2.00932    -18.22119     23.98261         0.000000     -0.101699     -0.340257
      2.00932    -40.84339     49.32392         0.000000     -0.090387     -0.272737
      0.00000    -46.85926     52.49158        -0.000000     -0.091260     -0.270844
      2.00932    -46.49895     55.65925        -0.000000     -0.081521     -0.272268
      2.00932    -26.70452     33.48560         0.000000     -0.089901     -0.273548
      0.00000    -27.06483     30.31793         0.000000     -0.090088     -0.273163
      2.00932    -49.32672     58.82691        -0.000000      0.203216     -0.462458
      0.00000    -32.72038     36.65326         0.000000     -0.089860     -0.273653
      2.00932    -23.87674     30.31793        -0.000000     -0.090088     -0.273163
      0.00000    -24.23706     27.15027        -0.000000     -0.089476     -0.271921
      2.00932    -21.04897     27.15027        -0.000000     -0.089476     -0.271921
      0.00000    -21.40928     23.98261         0.000000     -0.101699     -0.340257
      0.00000    -49.68704     55.65925         0.000000     -0.081521     -0.272268
      2.00932    -44.99900     53.97901         0.000000      0.110932      0.187084
      0.00000    -45.35931     50.81135        -0.000000      0.103687      0.194535
      2.00932    -42.17122     50.81135         0.000000      0.103687      0.194535
      0.00000    -48.18709     53.97901         0.000000      0.110932      0.187084
      2.00932    -39.34344     47.64368         0.000000      0.103783      0.195223
      2.00932    -30.86012     38.14069         0.000000      0.104014      0.195302
      2.00932    -36.51567     44.47602        -0.000000      0.103946      0.195204
      0.00000    -19.90933     22.30237         0.000000      0.842377     -0.536938
      2.00932    -16.72124     22.30237        -0.000000      0.842377     -0.536938
      0.00000    -22.73711     25.47003        -0.000000      0.110196      0.194364
      2.00932    -19.54902     25.47003        -0.000000      0.110196      0.194364
      0.00000    -25.56488     28.63770        -0.000000      0.104314      0.195058
      2.00932    -22.37679     28.63770        -0.000000      0.104314      0.195058
      0.00000    -28.39266     31.80536        -0.000000      0.104080      0.195138
      2.00932    -25.20457     31.80536        -0.000000      0.104080      0.195138
      0.00000    -31.22043     34.97302         0.000000      0.104005      0.195220
      2.00932    -28.03234     34.97302        -0.000000      0.104005      0.195220
      0.00000    -34.04821     38.14069        -0.000000      0.104014      0.195302
      0.00000    -51.01486     57.14667        -0.000000      0.698484     -0.239046
      0.00000    -36.87598     41.30835         0.000000      0.103895      0.195328
      2.00932    -33.68789     41.30835         0.000000      0.103895      0.195328
      0.00000    -39.70376     44.47602         0.000000      0.103946      0.195204
      0.00000    -42.53154     47.64368         0.000000      0.103783      0.195223
      2.00932    -47.82677     57.14667         0.000000      0.698484     -0.239046
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     16.347198     14.566002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -481.01275830 eV

  energy  without entropy=     -481.00793017  energy(sigma->0) =     -481.01034424
 


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


    POTLOK:  cpu time      0.9842: real time      0.9890


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


 writing wavefunctions
     LOOP+:  cpu time    998.5673: real time   1006.9990
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   476666. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      89326. kBytes
   fftplans  :      64929. kBytes
   grid      :     112967. kBytes
   one-center:         55. kBytes
   wavefun   :     179389. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1070.188
                            User time (sec):     1020.583
                          System time (sec):       49.604
                         Elapsed time (sec):     1079.569
  
                   Maximum memory used (kb):      978092.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       251583
                          Major page faults:          119
                 Voluntary context switches:         1441
