 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  17:30:16
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.736-  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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000 -0.000000      2.000000
  0.200000  0.200000 -0.000000      4.000000
  0.400000  0.200000 -0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.031367  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 =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  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      8.7516: real time      8.8353
 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      0.0027: real time      0.0028


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




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


    POTLOK:  cpu time      0.9914: real time      0.9976
    SETDIJ:  cpu time      0.0072: real time      0.0074
     EDDAV:  cpu time     79.5831: real time     80.2550
 BZINTS: Fermi energy:   -3.972800;  240.000000 electrons
         Band energy:-0.283625E+04;  BLOECHL correction:   -0.013455
       DOS:  cpu time      0.0184: real time      0.0185
    CHARGE:  cpu time      3.6720: real time      3.6944
    MIXING:  cpu time      0.0370: real time      0.0372
    --------------------------------------------
      LOOP:  cpu time     84.3090: real time     85.0101

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.4762783E+03  (-0.5415025E-05)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0580106 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) = 0.36379E-01    rms(broyden)= 0.36379E-01
  rms(prec ) = 0.48244E-01
  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 =         0.00000000
  eigenvalues    EBANDS =     -2836.25433192
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.27825798 eV

  energy without entropy =     -476.27825798  energy(sigma->0) =     -476.27825798


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




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


    POTLOK:  cpu time      0.9837: real time      0.9897
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     93.5193: real time     94.3575
 BZINTS: Fermi energy:   -4.210806;  240.000000 electrons
         Band energy:-0.283602E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      3.6707: real time      3.6930
    MIXING:  cpu time      0.0319: real time      0.0321
    --------------------------------------------
      LOOP:  cpu time     98.2176: real time     99.0842

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) :-0.1471440E+00  (-0.2918759E-01)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0905591 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.727802     -0.815281 electrons x Angstroem
 Tr[quadrupol]     -1615.126736

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.077229 eV
 added-field ion interaction         25.993316 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15252E+00    rms(broyden)= 0.15252E+00
  rms(prec ) = 0.19512E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1798
  0.1798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       152.88117412
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362842.92615339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.16828927
  PAW double counting   =     21634.15571127   -21684.05670462
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2836.01602311
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.42540201 eV

  energy without entropy =     -476.42540201  energy(sigma->0) =     -476.42540201


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




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


    POTLOK:  cpu time      0.9664: real time      0.9719
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time     91.3770: real time     92.1594
 BZINTS: Fermi energy:   -4.018452;  240.000000 electrons
         Band energy:-0.283535E+04;  BLOECHL correction:   -0.003789
       DOS:  cpu time      0.0161: real time      0.0161
    CHARGE:  cpu time      3.6658: real time      3.6888
    MIXING:  cpu time      0.0349: real time      0.0350
    --------------------------------------------
      LOOP:  cpu time     96.0687: real time     96.8798

 eigenvalue-minimisations  :  4016
 total energy-change (2. order) : 0.1422269E+00  (-0.1429004E-02)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0709809 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.753719     -0.844313 electrons x Angstroem
 Tr[quadrupol]     -1615.277895

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082827 eV
 added-field ion interaction         26.918924 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64097E-01    rms(broyden)= 0.64097E-01
  rms(prec ) = 0.83738E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2527
  0.2527  0.2527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       153.80118463
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362844.42410827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.22697694
  PAW double counting   =     21637.53541329   -21687.44229254
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2835.34865364
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.28317515 eV

  energy without entropy =     -476.28317515  energy(sigma->0) =     -476.28317515


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




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


    POTLOK:  cpu time      0.9707: real time      0.9765
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     86.9853: real time     87.7271
 BZINTS: Fermi energy:   -3.984529;  240.000000 electrons
         Band energy:-0.283551E+04;  BLOECHL correction:   -0.003871
       DOS:  cpu time      0.0162: real time      0.0163
    CHARGE:  cpu time      3.6594: real time      3.7119
    MIXING:  cpu time      0.0333: real time      0.0336
    --------------------------------------------
      LOOP:  cpu time     91.6715: real time     92.4718

 eigenvalue-minimisations  :  3752
 total energy-change (2. order) : 0.1176509E-01  ( 0.1976972E-03)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0698420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.758838     -0.850048 electrons x Angstroem
 Tr[quadrupol]     -1615.296000

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083956 eV
 added-field ion interaction         27.101778 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56198E-01    rms(broyden)= 0.56198E-01
  rms(prec ) = 0.74989E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3635
  0.4325  0.4325  0.2256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       153.98290920
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362844.43095616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.22633317
  PAW double counting   =     21637.86368771   -21687.76963220
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2835.51205624
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.27141006 eV

  energy without entropy =     -476.27141006  energy(sigma->0) =     -476.27141006


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




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


    POTLOK:  cpu time      0.9748: real time      0.9801
    SETDIJ:  cpu time      0.0100: real time      0.0100
     EDDAV:  cpu time     94.0604: real time     94.8496
 BZINTS: Fermi energy:   -3.956941;  240.000000 electrons
         Band energy:-0.283577E+04;  BLOECHL correction:   -0.010840
       DOS:  cpu time      0.0167: real time      0.0167
    CHARGE:  cpu time      3.6710: real time      3.6940
    MIXING:  cpu time      0.0335: real time      0.0337
    --------------------------------------------
      LOOP:  cpu time     98.7663: real time     99.5841

 eigenvalue-minimisations  :  4144
 total energy-change (2. order) :-0.2201414E-01  (-0.5099187E-04)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0376258 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.765933     -0.857996 electrons x Angstroem
 Tr[quadrupol]     -1615.322775

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.085533 eV
 added-field ion interaction         27.355158 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19321E+00    rms(broyden)= 0.19321E+00
  rms(prec ) = 0.26128E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4963
  1.3490  0.2450  0.2450  0.1463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       154.23471253
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362844.44853313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.22620072
  PAW double counting   =     21638.16088136   -21688.06548027
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2835.76950986
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.29342420 eV

  energy without entropy =     -476.29342420  energy(sigma->0) =     -476.29342420


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




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


    POTLOK:  cpu time      0.9727: real time      0.9778
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time     75.4921: real time     76.1201
 BZINTS: Fermi energy:   -3.972390;  240.000000 electrons
         Band energy:-0.283520E+04;  BLOECHL correction:   -0.006653
       DOS:  cpu time      0.0163: real time      0.0164
    CHARGE:  cpu time      3.6949: real time      3.7197
    MIXING:  cpu time      0.0349: real time      0.0356
    --------------------------------------------
      LOOP:  cpu time     80.2173: real time     80.8760

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.2264495E-01  ( 0.8667641E-03)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0662457 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.760861     -0.852314 electrons x Angstroem
 Tr[quadrupol]     -1615.339901

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084404 eV
 added-field ion interaction         27.174015 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34195E-01    rms(broyden)= 0.34190E-01
  rms(prec ) = 0.46476E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4914
  0.9099  0.9099  0.2522  0.2522  0.1326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       154.05469796
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362844.81342082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.22994707
  PAW double counting   =     21638.27270786   -21688.17826482
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2835.20475096
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.27077925 eV

  energy without entropy =     -476.27077925  energy(sigma->0) =     -476.27077925


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




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


    POTLOK:  cpu time      0.9735: real time      0.9783
    SETDIJ:  cpu time      0.0070: real time      0.0072
     EDDAV:  cpu time     78.1850: real time     78.8114
 BZINTS: Fermi energy:   -3.975549;  240.000000 electrons
         Band energy:-0.283523E+04;  BLOECHL correction:   -0.006009
       DOS:  cpu time      0.0163: real time      0.0163
    CHARGE:  cpu time      3.6656: real time      3.6947
    MIXING:  cpu time      0.0346: real time      0.0349
    --------------------------------------------
      LOOP:  cpu time     82.8819: real time     83.5428

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.3951573E-05  (-0.8924420E-05)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0669498 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.760474     -0.851880 electrons x Angstroem
 Tr[quadrupol]     -1615.338683

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084318 eV
 added-field ion interaction         27.160192 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38889E-01    rms(broyden)= 0.38889E-01
  rms(prec ) = 0.52738E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6759
  1.6459  0.8915  0.8915  0.2460  0.2460  0.1348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       154.04096093
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362844.77317052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.22830250
  PAW double counting   =     21638.08315440   -21687.98836067
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2835.22997429
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.27078320 eV

  energy without entropy =     -476.27078320  energy(sigma->0) =     -476.27078320


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




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


    POTLOK:  cpu time      0.9710: real time      0.9779
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     69.9163: real time     70.5180
 BZINTS: Fermi energy:   -3.970902;  240.000000 electrons
         Band energy:-0.283519E+04;  BLOECHL correction:   -0.007330
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      3.6876: real time      3.7103
    MIXING:  cpu time      0.0354: real time      0.0356
    --------------------------------------------
      LOOP:  cpu time     74.6332: real time     75.2647

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) :-0.4965791E-04  (-0.1019802E-05)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0621025 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.761521     -0.853053 electrons x Angstroem
 Tr[quadrupol]     -1615.353265

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084550 eV
 added-field ion interaction         27.197567 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11476E-01    rms(broyden)= 0.11476E-01
  rms(prec ) = 0.13153E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5287
  1.0663  1.0663  0.7259  0.2459  0.2459  0.1345  0.2164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       154.07810431
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362844.84809408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.22739959
  PAW double counting   =     21637.99021382   -21687.89496794
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2835.19179302
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.27083286 eV

  energy without entropy =     -476.27083286  energy(sigma->0) =     -476.27083286


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




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


    POTLOK:  cpu time      0.9725: real time      0.9779
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     67.8168: real time     68.3847
 BZINTS: Fermi energy:   -3.972745;  240.000000 electrons
         Band energy:-0.283525E+04;  BLOECHL correction:   -0.006966
       DOS:  cpu time      0.0157: real time      0.0157
    CHARGE:  cpu time      3.6654: real time      3.6882
    MIXING:  cpu time      0.0362: real time      0.0363
    --------------------------------------------
      LOOP:  cpu time     72.5132: real time     73.1096

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8486275E-04  (-0.6619079E-06)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0658062 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.761230     -0.852727 electrons x Angstroem
 Tr[quadrupol]     -1615.346892

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084486 eV
 added-field ion interaction         27.187197 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31791E-01    rms(broyden)= 0.31791E-01
  rms(prec ) = 0.42894E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6117
  1.5036  1.5036  0.5844  0.5844  0.2472  0.2472  0.1343  0.0889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       154.06779881
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362844.78214753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.22614076
  PAW double counting   =     21637.89311335   -21687.79783126
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2835.24612657
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.27074799 eV

  energy without entropy =     -476.27074799  energy(sigma->0) =     -476.27074799


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




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


    POTLOK:  cpu time      0.9728: real time      0.9780
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     66.4902: real time     67.0188
 BZINTS: Fermi energy:   -3.971374;  240.000000 electrons
         Band energy:-0.283533E+04;  BLOECHL correction:   -0.007368
       DOS:  cpu time      0.0156: real time      0.0157
    CHARGE:  cpu time      3.6738: real time      3.6963
    MIXING:  cpu time      0.0368: real time      0.0371
    --------------------------------------------
      LOOP:  cpu time     71.1956: real time     71.7523

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) :-0.6333702E-04  (-0.1028105E-05)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0621313 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.761685     -0.853237 electrons x Angstroem
 Tr[quadrupol]     -1615.345197

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084587 eV
 added-field ion interaction         27.203445 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10069E-01    rms(broyden)= 0.10068E-01
  rms(prec ) = 0.11613E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6772
  1.7003  1.7003  0.6605  0.6541  0.6541  0.2471  0.2471  0.1343  0.0965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       154.08394558
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362844.71052074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.22389105
  PAW double counting   =     21637.65970873   -21687.56400840
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2835.33213200
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.27081133 eV

  energy without entropy =     -476.27081133  energy(sigma->0) =     -476.27081133


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




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


    POTLOK:  cpu time      0.9726: real time      0.9777
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time     68.9019: real time     69.4545
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.970996;  239.992889 electrons
         Band energy:-0.283540E+04;  BLOECHL correction:   -0.007489
       DOS:  cpu time      0.0117: real time      0.0118
    CHARGE:  cpu time      3.6844: real time      3.7076
    MIXING:  cpu time      0.0404: real time      0.0406
    --------------------------------------------
      LOOP:  cpu time     73.6175: real time     74.1987

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) :-0.9572657E-04  (-0.7721513E-06)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0618226 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.761890     -0.853467 electrons x Angstroem
 Tr[quadrupol]     -1615.337024

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084632 eV
 added-field ion interaction         27.210764 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72804E-02    rms(broyden)= 0.72804E-02
  rms(prec ) = 0.79079E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7438
  1.9209  1.9209  0.8256  0.8256  0.6103  0.6103  0.2470  0.2470  0.1343  0.0963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       154.09121887
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362844.61637478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.22280731
  PAW double counting   =     21637.54498620   -21687.44920066
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2835.43264844
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.27090706 eV

  energy without entropy =     -476.27090706  energy(sigma->0) =     -476.27090706


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




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


    POTLOK:  cpu time      0.9712: real time      0.9764
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     67.4833: real time     68.2482
 BZINTS: Fermi energy:   -3.973714;  240.000000 electrons
         Band energy:-0.283560E+04;  BLOECHL correction:   -0.011576
       DOS:  cpu time      0.0160: real time      0.0160
    CHARGE:  cpu time      3.6685: real time      3.6976
    MIXING:  cpu time      0.0374: real time      0.0376
    --------------------------------------------
      LOOP:  cpu time     72.1827: real time     72.9822

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.4266735E-02  (-0.8320632E-06)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0596257 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.762018     -0.853610 electrons x Angstroem
 Tr[quadrupol]     -1615.319963

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084661 eV
 added-field ion interaction         27.215349 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22245E-01    rms(broyden)= 0.22244E-01
  rms(prec ) = 0.29533E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6811
  1.6821  1.6821  0.9733  0.6529  0.6529  0.5620  0.5620  0.2470  0.2470  0.1343
  0.0964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       154.09577494
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362844.45377835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.22173054
  PAW double counting   =     21637.46738458   -21687.37163005
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2835.60295991
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.27517379 eV

  energy without entropy =     -476.27517379  energy(sigma->0) =     -476.27517379


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




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


    POTLOK:  cpu time      0.9715: real time      0.9776
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     63.8689: real time     64.4210
 BZINTS: Fermi energy:   -3.972877;  240.000000 electrons
         Band energy:-0.283550E+04;  BLOECHL correction:   -0.011579
       DOS:  cpu time      0.0170: real time      0.0171
    CHARGE:  cpu time      3.6534: real time      3.6821
    MIXING:  cpu time      0.0392: real time      0.0394
    --------------------------------------------
      LOOP:  cpu time     68.5567: real time     69.1440

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.2254556E-04  (-0.4269829E-06)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0595703 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.762091     -0.853692 electrons x Angstroem
 Tr[quadrupol]     -1615.331068

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084677 eV
 added-field ion interaction         27.217946 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22305E-01    rms(broyden)= 0.22305E-01
  rms(prec ) = 0.29639E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6218
  1.6708  1.6708  0.9739  0.6035  0.6035  0.5554  0.5554  0.2471  0.2471  0.1343
  0.0966  0.1032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       154.09835602
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362844.55850643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.22244390
  PAW double counting   =     21637.53391481   -21687.43817869
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2835.50153041
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.27519634 eV

  energy without entropy =     -476.27519634  energy(sigma->0) =     -476.27519634


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




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


    POTLOK:  cpu time      0.9705: real time      0.9775
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     58.2641: real time     58.7846
 BZINTS: Fermi energy:   -3.972880;  240.000000 electrons
         Band energy:-0.283550E+04;  BLOECHL correction:   -0.011579
       DOS:  cpu time      0.0166: real time      0.0167
    --------------------------------------------
      LOOP:  cpu time     59.2575: real time     59.7851

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) : 0.1257431E-06  (-0.1933966E-07)
 number of electron     240.0000005 magnetization 
 augmentation part        7.0595703 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.762091     -0.853692 electrons x Angstroem
 Tr[quadrupol]     -1615.331009

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084677 eV
 added-field ion interaction         27.217942 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       154.09835231
  Ewald energy   TEWEN  =    354063.80792807
  -Hartree energ DENC   =   -362844.55794931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.22244003
  PAW double counting   =     21637.53368982   -21687.43795344
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2835.50208007
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.27519621 eV

  energy without entropy =     -476.27519621  energy(sigma->0) =     -476.27519621


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




 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 -62.5732       2 -61.2105       3 -61.8105       4 -58.8024       5 -58.1987
       6 -57.5950       7 -59.4057       8 -57.5950       9 -56.9925      10 -59.4057
      11 -58.1987      12 -56.9925      13 -60.0085      14 -61.8105      15 -55.7944
      16 -60.6104      17 -60.0085      18 -60.6104      19 -55.7944      20 -56.3939
      21 -58.8024      22 -56.3939      23 -61.2105      24 -62.5732      25 -43.2283
      26 -44.4324      27 -43.8309      28 -42.6250      29 -43.8309      30 -43.2283
      31 -45.0320      32 -42.6250      33 -41.4176      34 -42.0214      35 -46.6833
      36 -39.5311      37 -44.4324      38 -45.0320      39 -45.6328      40 -41.4176
      41 -40.8147      42 -46.6833      43 -42.0214      44 -40.8147      45 -40.2136
      46 -40.2136      47 -39.5311      48 -45.6328      49 -75.3957      50 -74.7963
      51 -74.7963      52 -75.3957      53 -74.1962      54 -72.3882      55 -73.5944
      56 -69.3975      57 -69.3975      58 -69.9825      59 -69.9825      60 -70.5785
      61 -70.5785      62 -71.1808      63 -71.1808      64 -71.7845      65 -71.7845
      66 -72.3882      67 -76.0677      68 -72.9916      69 -72.9916      70 -73.5944
      71 -74.1962      72 -76.0677
 
 
 
 E-fermi :  -3.9729     XC(G=0):  -3.7625     alpha+bet : -2.4383

 Fermi energy:        -3.9728796008

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3170      2.00000
      2     -25.1828      2.00000
      3     -24.6156      2.00000
      4     -24.4842      2.00000
      5     -24.0159      2.00000
      6     -23.8850      2.00000
      7     -23.4157      2.00000
      8     -23.2849      2.00000
      9     -22.8138      2.00000
     10     -22.6830      2.00000
     11     -22.2110      2.00000
     12     -22.0802      2.00000
     13     -21.6077      2.00000
     14     -21.4768      2.00000
     15     -21.0039      2.00000
     16     -20.8731      2.00000
     17     -20.4003      2.00000
     18     -20.2694      2.00000
     19     -19.7978      2.00000
     20     -19.6669      2.00000
     21     -19.1981      2.00000
     22     -19.0677      2.00000
     23     -18.5721      2.00000
     24     -18.4585      2.00000
     25     -16.9830      2.00000
     26     -16.9692      2.00000
     27     -16.2043      2.00000
     28     -16.1728      2.00000
     29     -15.5940      2.00000
     30     -15.5585      2.00000
     31     -14.9937      2.00000
     32     -14.9579      2.00000
     33     -14.3922      2.00000
     34     -14.3563      2.00000
     35     -13.7896      2.00000
     36     -13.7537      2.00000
     37     -13.1863      2.00000
     38     -13.1505      2.00000
     39     -12.5827      2.00000
     40     -12.5468      2.00000
     41     -11.9791      2.00000
     42     -11.9432      2.00000
     43     -11.8741      2.00000
     44     -11.6565      2.00000
     45     -11.5708      2.00000
     46     -11.3762      2.00000
     47     -11.3403      2.00000
     48     -11.2634      2.00000
     49     -11.1269      2.00000
     50     -10.9453      2.00000
     51     -10.8772      2.00000
     52     -10.8449      2.00000
     53     -10.7688      2.00000
     54     -10.7632      2.00000
     55     -10.7309      2.00000
     56     -10.5325      2.00000
     57     -10.5119      2.00000
     58     -10.3343      2.00000
     59     -10.1317      2.00000
     60     -10.1281      2.00000
     61     -10.1269      2.00000
     62     -10.0523      2.00000
     63      -9.9880      2.00000
     64      -9.9287      2.00000
     65      -9.9104      2.00000
     66      -9.7333      2.00000
     67      -9.5289      2.00000
     68      -9.5279      2.00000
     69      -9.5230      2.00000
     70      -9.3284      2.00000
     71      -9.3084      2.00000
     72      -9.1313      2.00000
     73      -8.9277      2.00000
     74      -8.9271      2.00000
     75      -8.9228      2.00000
     76      -8.7265      2.00000
     77      -8.7056      2.00000
     78      -8.5284      2.00000
     79      -8.3258      2.00000
     80      -8.3243      2.00000
     81      -8.3210      2.00000
     82      -8.1238      2.00000
     83      -8.1022      2.00000
     84      -7.9250      2.00000
     85      -7.7230      2.00000
     86      -7.7210      2.00000
     87      -7.7182      2.00000
     88      -7.5204      2.00000
     89      -7.4986      2.00000
     90      -7.3213      2.00000
     91      -7.1197      2.00000
     92      -7.1174      2.00000
     93      -7.1148      2.00000
     94      -6.9167      2.00000
     95      -6.8949      2.00000
     96      -6.7179      2.00000
     97      -6.5159      2.00000
     98      -6.5139      2.00000
     99      -6.5111      2.00000
    100      -6.3131      2.00000
    101      -6.2845      2.00000
    102      -6.1122      2.00000
    103      -5.9123      2.00000
    104      -5.9102      2.00000
    105      -5.9073      2.00000
    106      -5.7105      2.00000
    107      -5.6140      2.00000
    108      -5.4648      2.00000
    109      -5.3098      2.00000
    110      -5.3023      2.00000
    111      -5.2761      2.00000
    112      -5.1026      2.00000
    113      -4.7236      2.00000
    114      -4.7094      2.00000
    115      -4.7063      2.00000
    116      -4.4406      2.00000
    117      -4.3123      2.00000
    118      -4.2117      2.00000
    119      -4.0895      2.00000
    120      -3.9486      0.06658
    121      -3.9479     -0.04516
    122      -3.6542      0.00000
    123      -3.2282      0.00000
    124      -3.0242      0.00000
    125      -2.8783      0.00000
    126      -2.6879      0.00000
    127      -2.3858      0.00000
    128      -2.3711      0.00000
    129      -2.2986      0.00000
    130      -2.2772      0.00000
    131      -2.1466      0.00000
    132      -1.8165      0.00000
    133      -1.6981      0.00000
    134      -1.6760      0.00000
    135      -1.6400      0.00000
    136      -1.6246      0.00000
    137      -1.5382      0.00000
    138      -1.1683      0.00000
    139      -1.0962      0.00000
    140      -1.0759      0.00000
    141      -0.9762      0.00000
    142      -0.9252      0.00000
    143      -0.5634      0.00000
    144      -0.4935      0.00000
    145      -0.4741      0.00000
    146      -0.3609      0.00000
    147      -0.3176      0.00000
    148      -0.1138      0.00000
    149       0.0384      0.00000
    150       0.1098      0.00000
    151       0.1287      0.00000
    152       0.2297      0.00000
    153       0.2849      0.00000
    154       0.4907      0.00000
    155       0.6411      0.00000
    156       0.6899      0.00000
    157       0.7135      0.00000
    158       0.7321      0.00000
    159       0.8326      0.00000
    160       0.8793      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2949      2.00000
      2     -25.1861      2.00000
      3     -24.5942      2.00000
      4     -24.4877      2.00000
      5     -23.9947      2.00000
      6     -23.8885      2.00000
      7     -23.3945      2.00000
      8     -23.2884      2.00000
      9     -22.7926      2.00000
     10     -22.6865      2.00000
     11     -22.1898      2.00000
     12     -22.0837      2.00000
     13     -21.5865      2.00000
     14     -21.4803      2.00000
     15     -20.9827      2.00000
     16     -20.8766      2.00000
     17     -20.3791      2.00000
     18     -20.2729      2.00000
     19     -19.7766      2.00000
     20     -19.6704      2.00000
     21     -19.1770      2.00000
     22     -19.0712      2.00000
     23     -18.5541      2.00000
     24     -18.4619      2.00000
     25     -16.9560      2.00000
     26     -16.9463      2.00000
     27     -16.1791      2.00000
     28     -16.1502      2.00000
     29     -15.5693      2.00000
     30     -15.5371      2.00000
     31     -14.9691      2.00000
     32     -14.9367      2.00000
     33     -14.3676      2.00000
     34     -14.3351      2.00000
     35     -13.7650      2.00000
     36     -13.7325      2.00000
     37     -13.1618      2.00000
     38     -13.1292      2.00000
     39     -12.5581      2.00000
     40     -12.5256      2.00000
     41     -11.9545      2.00000
     42     -11.9219      2.00000
     43     -11.8442      2.00000
     44     -11.6954      2.00000
     45     -11.5272      2.00000
     46     -11.3885      2.00000
     47     -11.3516      2.00000
     48     -11.3191      2.00000
     49     -11.0767      2.00000
     50     -11.0534      2.00000
     51     -10.9731      2.00000
     52     -10.9053      2.00000
     53     -10.7446      2.00000
     54     -10.7377      2.00000
     55     -10.7103      2.00000
     56     -10.6481      2.00000
     57     -10.4484      2.00000
     58     -10.3813      2.00000
     59     -10.2513      2.00000
     60     -10.2135      2.00000
     61     -10.1209      2.00000
     62     -10.0340      2.00000
     63     -10.0282      2.00000
     64      -9.9722      2.00000
     65      -9.8450      2.00000
     66      -9.7792      2.00000
     67      -9.6467      2.00000
     68      -9.6101      2.00000
     69      -9.5201      2.00000
     70      -9.4326      2.00000
     71      -9.2431      2.00000
     72      -9.1776      2.00000
     73      -9.0462      2.00000
     74      -9.0097      2.00000
     75      -8.9183      2.00000
     76      -8.8307      2.00000
     77      -8.6404      2.00000
     78      -8.5750      2.00000
     79      -8.4442      2.00000
     80      -8.4077      2.00000
     81      -8.3155      2.00000
     82      -8.2279      2.00000
     83      -8.0371      2.00000
     84      -7.9717      2.00000
     85      -7.8413      2.00000
     86      -7.8049      2.00000
     87      -7.7121      2.00000
     88      -7.6245      2.00000
     89      -7.4335      2.00000
     90      -7.3681      2.00000
     91      -7.2380      2.00000
     92      -7.2015      2.00000
     93      -7.1085      2.00000
     94      -7.0209      2.00000
     95      -6.8297      2.00000
     96      -6.7646      2.00000
     97      -6.6343      2.00000
     98      -6.5978      2.00000
     99      -6.5050      2.00000
    100      -6.4169      2.00000
    101      -6.2191      2.00000
    102      -6.1591      2.00000
    103      -6.0299      2.00000
    104      -5.9937      2.00000
    105      -5.9015      2.00000
    106      -5.8110      2.00000
    107      -5.5501      2.00000
    108      -5.5252      2.00000
    109      -5.4179      2.00000
    110      -5.3813      2.00000
    111      -5.2696      2.00000
    112      -5.1930      2.00000
    113      -4.8564      2.00000
    114      -4.7937      2.00000
    115      -4.6686      2.00000
    116      -4.4558      2.00000
    117      -4.3859      2.00000
    118      -4.0932      2.00000
    119      -4.0563      2.00000
    120      -4.0062      2.09745
    121      -3.9967      1.18504
    122      -3.4857      0.00000
    123      -3.3452      0.00000
    124      -3.0776      0.00000
    125      -2.9078      0.00000
    126      -2.6914      0.00000
    127      -2.5153      0.00000
    128      -2.2761      0.00000
    129      -2.1750      0.00000
    130      -2.1443      0.00000
    131      -1.9974      0.00000
    132      -1.9079      0.00000
    133      -1.7737      0.00000
    134      -1.5940      0.00000
    135      -1.5428      0.00000
    136      -1.5135      0.00000
    137      -1.4522      0.00000
    138      -1.3072      0.00000
    139      -1.2540      0.00000
    140      -0.9721      0.00000
    141      -0.9410      0.00000
    142      -0.8352      0.00000
    143      -0.7054      0.00000
    144      -0.6096      0.00000
    145      -0.3699      0.00000
    146      -0.3383      0.00000
    147      -0.2320      0.00000
    148      -0.1026      0.00000
    149      -0.0424      0.00000
    150       0.2040      0.00000
    151       0.2327      0.00000
    152       0.2650      0.00000
    153       0.3705      0.00000
    154       0.5007      0.00000
    155       0.5638      0.00000
    156       0.8232      0.00000
    157       0.8359      0.00000
    158       0.8687      0.00000
    159       0.8886      0.00000
    160       0.9736      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2461      2.00000
      2     -25.2043      2.00000
      3     -24.5468      2.00000
      4     -24.5060      2.00000
      5     -23.9476      2.00000
      6     -23.9069      2.00000
      7     -23.3474      2.00000
      8     -23.3067      2.00000
      9     -22.7455      2.00000
     10     -22.7048      2.00000
     11     -22.1427      2.00000
     12     -22.1020      2.00000
     13     -21.5394      2.00000
     14     -21.4987      2.00000
     15     -20.9356      2.00000
     16     -20.8949      2.00000
     17     -20.3320      2.00000
     18     -20.2913      2.00000
     19     -19.7295      2.00000
     20     -19.6888      2.00000
     21     -19.1301      2.00000
     22     -19.0895      2.00000
     23     -18.5137      2.00000
     24     -18.4784      2.00000
     25     -16.9113      2.00000
     26     -16.9085      2.00000
     27     -16.1320      2.00000
     28     -16.1187      2.00000
     29     -15.5227      2.00000
     30     -15.5081      2.00000
     31     -14.9226      2.00000
     32     -14.9079      2.00000
     33     -14.3210      2.00000
     34     -14.3063      2.00000
     35     -13.7184      2.00000
     36     -13.7037      2.00000
     37     -13.1152      2.00000
     38     -13.1004      2.00000
     39     -12.5115      2.00000
     40     -12.4968      2.00000
     41     -11.9079      2.00000
     42     -11.8931      2.00000
     43     -11.8359      2.00000
     44     -11.7923      2.00000
     45     -11.4502      2.00000
     46     -11.4108      2.00000
     47     -11.3184      2.00000
     48     -11.3050      2.00000
     49     -11.2903      2.00000
     50     -11.1858      2.00000
     51     -11.0093      2.00000
     52     -10.9638      2.00000
     53     -10.7097      2.00000
     54     -10.6983      2.00000
     55     -10.6828      2.00000
     56     -10.6678      2.00000
     57     -10.5789      2.00000
     58     -10.4631      2.00000
     59     -10.3730      2.00000
     60     -10.3297      2.00000
     61     -10.0959      2.00000
     62     -10.0553      2.00000
     63      -9.9794      2.00000
     64      -9.9674      2.00000
     65      -9.9554      2.00000
     66      -9.8550      2.00000
     67      -9.7701      2.00000
     68      -9.7277      2.00000
     69      -9.4948      2.00000
     70      -9.4546      2.00000
     71      -9.3664      2.00000
     72      -9.2545      2.00000
     73      -9.1683      2.00000
     74      -9.1261      2.00000
     75      -8.8930      2.00000
     76      -8.8527      2.00000
     77      -8.7644      2.00000
     78      -8.6526      2.00000
     79      -8.5655      2.00000
     80      -8.5234      2.00000
     81      -8.2902      2.00000
     82      -8.2500      2.00000
     83      -8.1616      2.00000
     84      -8.0498      2.00000
     85      -7.9622      2.00000
     86      -7.9202      2.00000
     87      -7.6868      2.00000
     88      -7.6466      2.00000
     89      -7.5582      2.00000
     90      -7.4464      2.00000
     91      -7.3586      2.00000
     92      -7.3166      2.00000
     93      -7.0831      2.00000
     94      -7.0429      2.00000
     95      -6.9546      2.00000
     96      -6.8427      2.00000
     97      -6.7547      2.00000
     98      -6.7129      2.00000
     99      -6.4795      2.00000
    100      -6.4394      2.00000
    101      -6.3505      2.00000
    102      -6.2392      2.00000
    103      -6.1431      2.00000
    104      -6.1041      2.00000
    105      -5.8749      2.00000
    106      -5.8362      2.00000
    107      -5.7408      2.00000
    108      -5.6363      2.00000
    109      -5.4700      2.00000
    110      -5.4478      2.00000
    111      -5.2463      2.00000
    112      -5.2162      2.00000
    113      -5.1029      2.00000
    114      -5.0197      2.00000
    115      -4.5828      2.00000
    116      -4.5230      2.00000
    117      -4.4061      2.00000
    118      -4.2201      2.00000
    119      -4.1069      2.00000
    120      -4.1046      2.04657
    121      -3.8012     -0.07942
    122      -3.6329      0.00000
    123      -3.3637      0.00000
    124      -3.2431      0.00000
    125      -2.7353      0.00000
    126      -2.5948      0.00000
    127      -2.5457      0.00000
    128      -2.3615      0.00000
    129      -2.1088      0.00000
    130      -2.0631      0.00000
    131      -1.8926      0.00000
    132      -1.8884      0.00000
    133      -1.7121      0.00000
    134      -1.4877      0.00000
    135      -1.3790      0.00000
    136      -1.2908      0.00000
    137      -1.2780      0.00000
    138      -1.1038      0.00000
    139      -0.9128      0.00000
    140      -0.8862      0.00000
    141      -0.7424      0.00000
    142      -0.6888      0.00000
    143      -0.6756      0.00000
    144      -0.5011      0.00000
    145      -0.3123      0.00000
    146      -0.2836      0.00000
    147      -0.0860      0.00000
    148      -0.0779      0.00000
    149      -0.0708      0.00000
    150       0.0685      0.00000
    151       0.1022      0.00000
    152       0.3195      0.00000
    153       0.5173      0.00000
    154       0.5299      0.00000
    155       0.5362      0.00000
    156       0.7054      0.00000
    157       0.9231      0.00000
    158       0.9351      0.00000
    159       1.0788      0.00000
    160       1.1210      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.3045      2.00000
      2     -25.1959      2.00000
      3     -24.6033      2.00000
      4     -24.4970      2.00000
      5     -24.0037      2.00000
      6     -23.8978      2.00000
      7     -23.4035      2.00000
      8     -23.2977      2.00000
      9     -22.8016      2.00000
     10     -22.6958      2.00000
     11     -22.1988      2.00000
     12     -22.0930      2.00000
     13     -21.5955      2.00000
     14     -21.4896      2.00000
     15     -20.9917      2.00000
     16     -20.8859      2.00000
     17     -20.3881      2.00000
     18     -20.2822      2.00000
     19     -19.7856      2.00000
     20     -19.6797      2.00000
     21     -19.1859      2.00000
     22     -19.0805      2.00000
     23     -18.5615      2.00000
     24     -18.4696      2.00000
     25     -16.9785      2.00000
     26     -16.9674      2.00000
     27     -16.1997      2.00000
     28     -16.1739      2.00000
     29     -15.5898      2.00000
     30     -15.5609      2.00000
     31     -14.9896      2.00000
     32     -14.9605      2.00000
     33     -14.3880      2.00000
     34     -14.3589      2.00000
     35     -13.7854      2.00000
     36     -13.7563      2.00000
     37     -13.1822      2.00000
     38     -13.1531      2.00000
     39     -12.5786      2.00000
     40     -12.5494      2.00000
     41     -11.9749      2.00000
     42     -11.9458      2.00000
     43     -11.9038      2.00000
     44     -11.7062      2.00000
     45     -11.4738      2.00000
     46     -11.3720      2.00000
     47     -11.3429      2.00000
     48     -11.2264      2.00000
     49     -11.1157      2.00000
     50     -11.0036      2.00000
     51     -10.8972      2.00000
     52     -10.8882      2.00000
     53     -10.7649      2.00000
     54     -10.7341      2.00000
     55     -10.7141      2.00000
     56     -10.4967      2.00000
     57     -10.4815      2.00000
     58     -10.3604      2.00000
     59     -10.1841      2.00000
     60     -10.1698      2.00000
     61     -10.0954      2.00000
     62     -10.0476      2.00000
     63      -9.9957      2.00000
     64      -9.8931      2.00000
     65      -9.8768      2.00000
     66      -9.7586      2.00000
     67      -9.5796      2.00000
     68      -9.5692      2.00000
     69      -9.4938      2.00000
     70      -9.2929      2.00000
     71      -9.2749      2.00000
     72      -9.1568      2.00000
     73      -8.9792      2.00000
     74      -8.9691      2.00000
     75      -8.8919      2.00000
     76      -8.6910      2.00000
     77      -8.6722      2.00000
     78      -8.5540      2.00000
     79      -8.3773      2.00000
     80      -8.3672      2.00000
     81      -8.2891      2.00000
     82      -8.0882      2.00000
     83      -8.0688      2.00000
     84      -7.9506      2.00000
     85      -7.7745      2.00000
     86      -7.7644      2.00000
     87      -7.6857      2.00000
     88      -7.4849      2.00000
     89      -7.4652      2.00000
     90      -7.3470      2.00000
     91      -7.1711      2.00000
     92      -7.1610      2.00000
     93      -7.0821      2.00000
     94      -6.8812      2.00000
     95      -6.8614      2.00000
     96      -6.7435      2.00000
     97      -6.5674      2.00000
     98      -6.5573      2.00000
     99      -6.4783      2.00000
    100      -6.2775      2.00000
    101      -6.2499      2.00000
    102      -6.1368      2.00000
    103      -5.9632      2.00000
    104      -5.9536      2.00000
    105      -5.8727      2.00000
    106      -5.6750      2.00000
    107      -5.5769      2.00000
    108      -5.4883      2.00000
    109      -5.3538      2.00000
    110      -5.3512      2.00000
    111      -5.2400      2.00000
    112      -5.0675      2.00000
    113      -4.7734      2.00000
    114      -4.7472      2.00000
    115      -4.6778      2.00000
    116      -4.4455      2.00000
    117      -4.2798      2.00000
    118      -4.0959      2.00000
    119      -4.0882      2.00000
    120      -3.9858      1.82963
    121      -3.9778      0.53547
    122      -3.6211      0.00000
    123      -3.0823      0.00000
    124      -2.9757      0.00000
    125      -2.7767      0.00000
    126      -2.7051      0.00000
    127      -2.3908      0.00000
    128      -2.2277      0.00000
    129      -2.2217      0.00000
    130      -2.1861      0.00000
    131      -2.0168      0.00000
    132      -1.8674      0.00000
    133      -1.8484      0.00000
    134      -1.6186      0.00000
    135      -1.5850      0.00000
    136      -1.5659      0.00000
    137      -1.5074      0.00000
    138      -1.2077      0.00000
    139      -1.0184      0.00000
    140      -0.9832      0.00000
    141      -0.9532      0.00000
    142      -0.9013      0.00000
    143      -0.6040      0.00000
    144      -0.4207      0.00000
    145      -0.4166      0.00000
    146      -0.3869      0.00000
    147      -0.3800      0.00000
    148      -0.3455      0.00000
    149      -0.0023      0.00000
    150       0.0266      0.00000
    151       0.0555      0.00000
    152       0.1862      0.00000
    153       0.2229      0.00000
    154       0.2527      0.00000
    155       0.3353      0.00000
    156       0.4678      0.00000
    157       0.6004      0.00000
    158       0.6645      0.00000
    159       0.7895      0.00000
    160       0.8265      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.2847      2.00000
      2     -25.1966      2.00000
      3     -24.5842      2.00000
      4     -24.4980      2.00000
      5     -23.9847      2.00000
      6     -23.8988      2.00000
      7     -23.3846      2.00000
      8     -23.2987      2.00000
      9     -22.7827      2.00000
     10     -22.6968      2.00000
     11     -22.1799      2.00000
     12     -22.0940      2.00000
     13     -21.5765      2.00000
     14     -21.4906      2.00000
     15     -20.9728      2.00000
     16     -20.8869      2.00000
     17     -20.3691      2.00000
     18     -20.2832      2.00000
     19     -19.7666      2.00000
     20     -19.6807      2.00000
     21     -19.1670      2.00000
     22     -19.0815      2.00000
     23     -18.5454      2.00000
     24     -18.4709      2.00000
     25     -16.9541      2.00000
     26     -16.9461      2.00000
     27     -16.1757      2.00000
     28     -16.1522      2.00000
     29     -15.5659      2.00000
     30     -15.5397      2.00000
     31     -14.9657      2.00000
     32     -14.9393      2.00000
     33     -14.3641      2.00000
     34     -14.3377      2.00000
     35     -13.7615      2.00000
     36     -13.7351      2.00000
     37     -13.1583      2.00000
     38     -13.1319      2.00000
     39     -12.5546      2.00000
     40     -12.5282      2.00000
     41     -11.9510      2.00000
     42     -11.9246      2.00000
     43     -11.8538      2.00000
     44     -11.7335      2.00000
     45     -11.5476      2.00000
     46     -11.3481      2.00000
     47     -11.3217      2.00000
     48     -11.2642      2.00000
     49     -11.1727      2.00000
     50     -11.0757      2.00000
     51     -10.9604      2.00000
     52     -10.8885      2.00000
     53     -10.7612      2.00000
     54     -10.7411      2.00000
     55     -10.7132      2.00000
     56     -10.5368      2.00000
     57     -10.4568      2.00000
     58     -10.4432      2.00000
     59     -10.3287      2.00000
     60     -10.1525      2.00000
     61     -10.1397      2.00000
     62     -10.0232      2.00000
     63      -9.9776      2.00000
     64      -9.9284      2.00000
     65      -9.8512      2.00000
     66      -9.8404      2.00000
     67      -9.7264      2.00000
     68      -9.5494      2.00000
     69      -9.5381      2.00000
     70      -9.3274      2.00000
     71      -9.2503      2.00000
     72      -9.2388      2.00000
     73      -9.1250      2.00000
     74      -8.9491      2.00000
     75      -8.9363      2.00000
     76      -8.7254      2.00000
     77      -8.6481      2.00000
     78      -8.6362      2.00000
     79      -8.5224      2.00000
     80      -8.3473      2.00000
     81      -8.3336      2.00000
     82      -8.1225      2.00000
     83      -8.0452      2.00000
     84      -8.0329      2.00000
     85      -7.9192      2.00000
     86      -7.7445      2.00000
     87      -7.7302      2.00000
     88      -7.5191      2.00000
     89      -7.4417      2.00000
     90      -7.4294      2.00000
     91      -7.3156      2.00000
     92      -7.1411      2.00000
     93      -7.1266      2.00000
     94      -6.9154      2.00000
     95      -6.8381      2.00000
     96      -6.8256      2.00000
     97      -6.7120      2.00000
     98      -6.5374      2.00000
     99      -6.5230      2.00000
    100      -6.3107      2.00000
    101      -6.2337      2.00000
    102      -6.2157      2.00000
    103      -6.1054      2.00000
    104      -5.9336      2.00000
    105      -5.9190      2.00000
    106      -5.7016      2.00000
    107      -5.6212      2.00000
    108      -5.5531      2.00000
    109      -5.4604      2.00000
    110      -5.3294      2.00000
    111      -5.2853      2.00000
    112      -5.0831      2.00000
    113      -4.9908      2.00000
    114      -4.7299      2.00000
    115      -4.6738      2.00000
    116      -4.4856      2.00000
    117      -4.3225      2.00000
    118      -4.1181      2.00000
    119      -4.0870      2.00000
    120      -3.9620      1.12858
    121      -3.9406     -0.02475
    122      -3.4858      0.00000
    123      -3.3374      0.00000
    124      -3.1245      0.00000
    125      -2.8128      0.00000
    126      -2.6945      0.00000
    127      -2.3789      0.00000
    128      -2.3267      0.00000
    129      -2.2054      0.00000
    130      -2.1743      0.00000
    131      -1.8542      0.00000
    132      -1.7707      0.00000
    133      -1.6871      0.00000
    134      -1.6644      0.00000
    135      -1.6411      0.00000
    136      -1.5737      0.00000
    137      -1.4396      0.00000
    138      -1.1688      0.00000
    139      -1.1339      0.00000
    140      -1.0748      0.00000
    141      -0.9719      0.00000
    142      -0.8248      0.00000
    143      -0.5667      0.00000
    144      -0.5311      0.00000
    145      -0.4730      0.00000
    146      -0.3691      0.00000
    147      -0.2211      0.00000
    148      -0.1066      0.00000
    149      -0.0228      0.00000
    150       0.0363      0.00000
    151       0.1297      0.00000
    152       0.2342      0.00000
    153       0.3824      0.00000
    154       0.3964      0.00000
    155       0.4027      0.00000
    156       0.6395      0.00000
    157       0.7009      0.00000
    158       0.7330      0.00000
    159       0.8379      0.00000
    160       0.8544      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.2420      2.00000
      2     -25.2082      2.00000
      3     -24.5429      2.00000
      4     -24.5098      2.00000
      5     -23.9436      2.00000
      6     -23.9107      2.00000
      7     -23.3435      2.00000
      8     -23.3106      2.00000
      9     -22.7416      2.00000
     10     -22.7087      2.00000
     11     -22.1388      2.00000
     12     -22.1059      2.00000
     13     -21.5354      2.00000
     14     -21.5025      2.00000
     15     -20.9317      2.00000
     16     -20.8988      2.00000
     17     -20.3280      2.00000
     18     -20.2951      2.00000
     19     -19.7255      2.00000
     20     -19.6926      2.00000
     21     -19.1262      2.00000
     22     -19.0933      2.00000
     23     -18.5104      2.00000
     24     -18.4818      2.00000
     25     -16.9136      2.00000
     26     -16.9113      2.00000
     27     -16.1315      2.00000
     28     -16.1209      2.00000
     29     -15.5215      2.00000
     30     -15.5096      2.00000
     31     -14.9213      2.00000
     32     -14.9093      2.00000
     33     -14.3197      2.00000
     34     -14.3078      2.00000
     35     -13.7171      2.00000
     36     -13.7051      2.00000
     37     -13.1139      2.00000
     38     -13.1019      2.00000
     39     -12.5102      2.00000
     40     -12.4983      2.00000
     41     -11.9066      2.00000
     42     -11.8946      2.00000
     43     -11.8158      2.00000
     44     -11.8062      2.00000
     45     -11.6287      2.00000
     46     -11.4593      2.00000
     47     -11.3037      2.00000
     48     -11.2918      2.00000
     49     -11.1969      2.00000
     50     -11.0619      2.00000
     51     -11.0125      2.00000
     52     -10.9651      2.00000
     53     -10.8591      2.00000
     54     -10.7279      2.00000
     55     -10.6966      2.00000
     56     -10.6840      2.00000
     57     -10.4675      2.00000
     58     -10.3892      2.00000
     59     -10.3782      2.00000
     60     -10.2736      2.00000
     61     -10.2378      2.00000
     62     -10.1147      2.00000
     63      -9.9752      2.00000
     64      -9.9554      2.00000
     65      -9.8589      2.00000
     66      -9.7861      2.00000
     67      -9.7753      2.00000
     68      -9.6684      2.00000
     69      -9.6361      2.00000
     70      -9.5136      2.00000
     71      -9.2581      2.00000
     72      -9.1845      2.00000
     73      -9.1737      2.00000
     74      -9.0678      2.00000
     75      -9.0342      2.00000
     76      -8.9118      2.00000
     77      -8.6560      2.00000
     78      -8.5820      2.00000
     79      -8.5712      2.00000
     80      -8.4658      2.00000
     81      -8.4315      2.00000
     82      -8.3090      2.00000
     83      -8.0531      2.00000
     84      -7.9787      2.00000
     85      -7.9680      2.00000
     86      -7.8629      2.00000
     87      -7.8281      2.00000
     88      -7.7056      2.00000
     89      -7.4497      2.00000
     90      -7.3752      2.00000
     91      -7.3644      2.00000
     92      -7.2595      2.00000
     93      -7.2245      2.00000
     94      -7.1020      2.00000
     95      -6.8460      2.00000
     96      -6.7715      2.00000
     97      -6.7607      2.00000
     98      -6.6557      2.00000
     99      -6.6209      2.00000
    100      -6.4983      2.00000
    101      -6.2414      2.00000
    102      -6.1645      2.00000
    103      -6.1526      2.00000
    104      -6.0505      2.00000
    105      -6.0153      2.00000
    106      -5.8930      2.00000
    107      -5.6315      2.00000
    108      -5.5272      2.00000
    109      -5.5070      2.00000
    110      -5.4286      2.00000
    111      -5.3649      2.00000
    112      -5.2575      2.00000
    113      -5.0090      2.00000
    114      -4.8642      2.00000
    115      -4.6791      2.00000
    116      -4.6023      2.00000
    117      -4.2982      2.00000
    118      -4.2081      2.00000
    119      -4.0892      2.00000
    120      -4.0506      2.07469
    121      -3.8844     -0.10285
    122      -3.7300      0.00000
    123      -3.3476      0.00000
    124      -3.2594      0.00000
    125      -2.8793      0.00000
    126      -2.7235      0.00000
    127      -2.4805      0.00000
    128      -2.3709      0.00000
    129      -2.2250      0.00000
    130      -2.0219      0.00000
    131      -1.9674      0.00000
    132      -1.7979      0.00000
    133      -1.6979      0.00000
    134      -1.5845      0.00000
    135      -1.3927      0.00000
    136      -1.3585      0.00000
    137      -1.1999      0.00000
    138      -1.0788      0.00000
    139      -0.9826      0.00000
    140      -0.7851      0.00000
    141      -0.7796      0.00000
    142      -0.6164      0.00000
    143      -0.5971      0.00000
    144      -0.4741      0.00000
    145      -0.3801      0.00000
    146      -0.2031      0.00000
    147      -0.1823      0.00000
    148      -0.0046      0.00000
    149       0.0058      0.00000
    150       0.1295      0.00000
    151       0.2109      0.00000
    152       0.2234      0.00000
    153       0.4211      0.00000
    154       0.6092      0.00000
    155       0.7119      0.00000
    156       0.7326      0.00000
    157       0.8265      0.00000
    158       0.8697      0.00000
    159       1.0245      0.00000
    160       1.1253      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.2714      2.00000
      2     -25.2299      2.00000
      3     -24.5709      2.00000
      4     -24.5303      2.00000
      5     -23.9714      2.00000
      6     -23.9310      2.00000
      7     -23.3713      2.00000
      8     -23.3308      2.00000
      9     -22.7694      2.00000
     10     -22.7290      2.00000
     11     -22.1666      2.00000
     12     -22.1261      2.00000
     13     -21.5632      2.00000
     14     -21.5228      2.00000
     15     -20.9595      2.00000
     16     -20.9190      2.00000
     17     -20.3558      2.00000
     18     -20.3154      2.00000
     19     -19.7533      2.00000
     20     -19.7129      2.00000
     21     -19.1538      2.00000
     22     -19.1135      2.00000
     23     -18.5335      2.00000
     24     -18.4984      2.00000
     25     -16.9699      2.00000
     26     -16.9657      2.00000
     27     -16.1891      2.00000
     28     -16.1791      2.00000
     29     -15.5796      2.00000
     30     -15.5684      2.00000
     31     -14.9794      2.00000
     32     -14.9682      2.00000
     33     -14.3778      2.00000
     34     -14.3666      2.00000
     35     -13.7752      2.00000
     36     -13.7640      2.00000
     37     -13.1720      2.00000
     38     -13.1608      2.00000
     39     -12.5683      2.00000
     40     -12.5571      2.00000
     41     -11.9647      2.00000
     42     -11.9535      2.00000
     43     -11.8968      2.00000
     44     -11.8135      2.00000
     45     -11.3618      2.00000
     46     -11.3506      2.00000
     47     -11.3005      2.00000
     48     -11.1362      2.00000
     49     -11.1269      2.00000
     50     -11.0620      2.00000
     51     -10.9979      2.00000
     52     -10.9700      2.00000
     53     -10.7548      2.00000
     54     -10.7430      2.00000
     55     -10.5828      2.00000
     56     -10.4397      2.00000
     57     -10.4172      2.00000
     58     -10.4003      2.00000
     59     -10.3144      2.00000
     60     -10.2756      2.00000
     61     -10.0341      2.00000
     62     -10.0142      2.00000
     63      -9.9722      2.00000
     64      -9.8335      2.00000
     65      -9.8139      2.00000
     66      -9.7976      2.00000
     67      -9.7112      2.00000
     68      -9.6741      2.00000
     69      -9.3711      2.00000
     70      -9.2321      2.00000
     71      -9.2123      2.00000
     72      -9.1974      2.00000
     73      -9.1103      2.00000
     74      -9.0739      2.00000
     75      -8.7691      2.00000
     76      -8.6296      2.00000
     77      -8.6097      2.00000
     78      -8.5956      2.00000
     79      -8.5081      2.00000
     80      -8.4721      2.00000
     81      -8.1663      2.00000
     82      -8.0265      2.00000
     83      -8.0064      2.00000
     84      -7.9928      2.00000
     85      -7.9051      2.00000
     86      -7.8693      2.00000
     87      -7.5629      2.00000
     88      -7.4230      2.00000
     89      -7.4029      2.00000
     90      -7.3894      2.00000
     91      -7.3016      2.00000
     92      -7.2659      2.00000
     93      -6.9592      2.00000
     94      -6.8193      2.00000
     95      -6.7989      2.00000
     96      -6.7857      2.00000
     97      -6.6979      2.00000
     98      -6.6622      2.00000
     99      -6.3546      2.00000
    100      -6.2122      2.00000
    101      -6.1871      2.00000
    102      -6.1820      2.00000
    103      -6.0910      2.00000
    104      -6.0585      2.00000
    105      -5.7446      2.00000
    106      -5.5805      2.00000
    107      -5.5795      2.00000
    108      -5.5157      2.00000
    109      -5.4560      2.00000
    110      -5.4514      2.00000
    111      -5.1148      2.00000
    112      -4.9731      2.00000
    113      -4.9322      2.00000
    114      -4.8509      2.00000
    115      -4.5742      2.00000
    116      -4.4831      2.00000
    117      -4.1927      2.00000
    118      -4.0805      2.00000
    119      -4.0769      2.00000
    120      -4.0378      2.12898
    121      -3.8229     -0.01983
    122      -3.6184      0.00000
    123      -2.8660      0.00000
    124      -2.7635      0.00000
    125      -2.7562      0.00000
    126      -2.5467      0.00000
    127      -2.5219      0.00000
    128      -2.2191      0.00000
    129      -2.0874      0.00000
    130      -1.9443      0.00000
    131      -1.9282      0.00000
    132      -1.8090      0.00000
    133      -1.6902      0.00000
    134      -1.6370      0.00000
    135      -1.4772      0.00000
    136      -1.3265      0.00000
    137      -1.3201      0.00000
    138      -1.1852      0.00000
    139      -1.1743      0.00000
    140      -1.0796      0.00000
    141      -0.9738      0.00000
    142      -0.8767      0.00000
    143      -0.7242      0.00000
    144      -0.7186      0.00000
    145      -0.6568      0.00000
    146      -0.5773      0.00000
    147      -0.4793      0.00000
    148      -0.2749      0.00000
    149      -0.1221      0.00000
    150      -0.1168      0.00000
    151      -0.1156      0.00000
    152      -0.0656      0.00000
    153       0.1230      0.00000
    154       0.3186      0.00000
    155       0.3278      0.00000
    156       0.4536      0.00000
    157       0.4819      0.00000
    158       0.4859      0.00000
    159       0.5548      0.00000
    160       0.6486      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.2577      2.00000
      2     -25.2240      2.00000
      3     -24.5578      2.00000
      4     -24.5249      2.00000
      5     -23.9584      2.00000
      6     -23.9256      2.00000
      7     -23.3583      2.00000
      8     -23.3255      2.00000
      9     -22.7564      2.00000
     10     -22.7236      2.00000
     11     -22.1536      2.00000
     12     -22.1208      2.00000
     13     -21.5502      2.00000
     14     -21.5174      2.00000
     15     -20.9465      2.00000
     16     -20.9137      2.00000
     17     -20.3428      2.00000
     18     -20.3100      2.00000
     19     -19.7403      2.00000
     20     -19.7075      2.00000
     21     -19.1409      2.00000
     22     -19.1082      2.00000
     23     -18.5226      2.00000
     24     -18.4942      2.00000
     25     -16.9500      2.00000
     26     -16.9468      2.00000
     27     -16.1673      2.00000
     28     -16.1583      2.00000
     29     -15.5571      2.00000
     30     -15.5471      2.00000
     31     -14.9569      2.00000
     32     -14.9467      2.00000
     33     -14.3553      2.00000
     34     -14.3452      2.00000
     35     -13.7527      2.00000
     36     -13.7426      2.00000
     37     -13.1495      2.00000
     38     -13.1393      2.00000
     39     -12.5458      2.00000
     40     -12.5357      2.00000
     41     -11.9422      2.00000
     42     -11.9320      2.00000
     43     -11.8577      2.00000
     44     -11.8102      2.00000
     45     -11.4759      2.00000
     46     -11.3393      2.00000
     47     -11.3355      2.00000
     48     -11.3292      2.00000
     49     -11.1067      2.00000
     50     -11.0239      2.00000
     51     -11.0236      2.00000
     52     -10.9128      2.00000
     53     -10.7320      2.00000
     54     -10.7213      2.00000
     55     -10.7203      2.00000
     56     -10.6079      2.00000
     57     -10.4436      2.00000
     58     -10.3869      2.00000
     59     -10.3261      2.00000
     60     -10.1870      2.00000
     61     -10.1055      2.00000
     62     -10.0096      2.00000
     63      -9.9994      2.00000
     64      -9.9920      2.00000
     65      -9.8396      2.00000
     66      -9.7844      2.00000
     67      -9.7215      2.00000
     68      -9.5835      2.00000
     69      -9.5045      2.00000
     70      -9.3988      2.00000
     71      -9.2378      2.00000
     72      -9.1826      2.00000
     73      -9.1211      2.00000
     74      -8.9832      2.00000
     75      -8.9027      2.00000
     76      -8.7969      2.00000
     77      -8.6351      2.00000
     78      -8.5799      2.00000
     79      -8.5192      2.00000
     80      -8.3814      2.00000
     81      -8.2999      2.00000
     82      -8.1940      2.00000
     83      -8.0318      2.00000
     84      -7.9766      2.00000
     85      -7.9164      2.00000
     86      -7.7786      2.00000
     87      -7.6966      2.00000
     88      -7.5907      2.00000
     89      -7.4282      2.00000
     90      -7.3730      2.00000
     91      -7.3130      2.00000
     92      -7.1752      2.00000
     93      -7.0929      2.00000
     94      -6.9870      2.00000
     95      -6.8244      2.00000
     96      -6.7693      2.00000
     97      -6.7093      2.00000
     98      -6.5715      2.00000
     99      -6.4893      2.00000
    100      -6.3832      2.00000
    101      -6.2145      2.00000
    102      -6.1603      2.00000
    103      -6.1049      2.00000
    104      -5.9677      2.00000
    105      -5.8846      2.00000
    106      -5.7773      2.00000
    107      -5.5590      2.00000
    108      -5.5013      2.00000
    109      -5.4920      2.00000
    110      -5.3638      2.00000
    111      -5.2523      2.00000
    112      -5.1501      2.00000
    113      -4.9034      2.00000
    114      -4.7624      2.00000
    115      -4.6426      2.00000
    116      -4.5639      2.00000
    117      -4.2230      2.00000
    118      -4.1723      2.00000
    119      -4.0503      2.00000
    120      -3.9817      1.95531
    121      -3.7600     -0.08937
    122      -3.5596      0.00000
    123      -3.2804      0.00000
    124      -3.2113      0.00000
    125      -2.6995      0.00000
    126      -2.5127      0.00000
    127      -2.4797      0.00000
    128      -2.2670      0.00000
    129      -2.1944      0.00000
    130      -2.0899      0.00000
    131      -1.9737      0.00000
    132      -1.8855      0.00000
    133      -1.5867      0.00000
    134      -1.4892      0.00000
    135      -1.4765      0.00000
    136      -1.4319      0.00000
    137      -1.2846      0.00000
    138      -1.2569      0.00000
    139      -0.9794      0.00000
    140      -0.8872      0.00000
    141      -0.8682      0.00000
    142      -0.8100      0.00000
    143      -0.7915      0.00000
    144      -0.6824      0.00000
    145      -0.6030      0.00000
    146      -0.3768      0.00000
    147      -0.2845      0.00000
    148      -0.2673      0.00000
    149      -0.2589      0.00000
    150      -0.2035      0.00000
    151      -0.0797      0.00000
    152       0.2260      0.00000
    153       0.2820      0.00000
    154       0.3140      0.00000
    155       0.3189      0.00000
    156       0.3448      0.00000
    157       0.5236      0.00000
    158       0.7533      0.00000
    159       0.8294      0.00000
    160       0.8315      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.2315      2.00000
      2     -25.2186      2.00000
      3     -24.5326      2.00000
      4     -24.5200      2.00000
      5     -23.9334      2.00000
      6     -23.9208      2.00000
      7     -23.3333      2.00000
      8     -23.3207      2.00000
      9     -22.7314      2.00000
     10     -22.7188      2.00000
     11     -22.1286      2.00000
     12     -22.1160      2.00000
     13     -21.5252      2.00000
     14     -21.5126      2.00000
     15     -20.9215      2.00000
     16     -20.9089      2.00000
     17     -20.3178      2.00000
     18     -20.3052      2.00000
     19     -19.7153      2.00000
     20     -19.7027      2.00000
     21     -19.1160      2.00000
     22     -19.1034      2.00000
     23     -18.5015      2.00000
     24     -18.4906      2.00000
     25     -16.9170      2.00000
     26     -16.9160      2.00000
     27     -16.1296      2.00000
     28     -16.1256      2.00000
     29     -15.5181      2.00000
     30     -15.5135      2.00000
     31     -14.9177      2.00000
     32     -14.9131      2.00000
     33     -14.3162      2.00000
     34     -14.3116      2.00000
     35     -13.7136      2.00000
     36     -13.7090      2.00000
     37     -13.1103      2.00000
     38     -13.1057      2.00000
     39     -12.5067      2.00000
     40     -12.5021      2.00000
     41     -11.9031      2.00000
     42     -11.8984      2.00000
     43     -11.8265      2.00000
     44     -11.8096      2.00000
     45     -11.6869      2.00000
     46     -11.6000      2.00000
     47     -11.3002      2.00000
     48     -11.2956      2.00000
     49     -11.0696      2.00000
     50     -11.0511      2.00000
     51     -10.9899      2.00000
     52     -10.9290      2.00000
     53     -10.8804      2.00000
     54     -10.8425      2.00000
     55     -10.6922      2.00000
     56     -10.6873      2.00000
     57     -10.4494      2.00000
     58     -10.4231      2.00000
     59     -10.2797      2.00000
     60     -10.2404      2.00000
     61     -10.2327      2.00000
     62     -10.1810      2.00000
     63      -9.9657      2.00000
     64      -9.9580      2.00000
     65      -9.8478      2.00000
     66      -9.8203      2.00000
     67      -9.6757      2.00000
     68      -9.6382      2.00000
     69      -9.6288      2.00000
     70      -9.5771      2.00000
     71      -9.2459      2.00000
     72      -9.2184      2.00000
     73      -9.0745      2.00000
     74      -9.0365      2.00000
     75      -9.0279      2.00000
     76      -8.9767      2.00000
     77      -8.6431      2.00000
     78      -8.6157      2.00000
     79      -8.4721      2.00000
     80      -8.4338      2.00000
     81      -8.4257      2.00000
     82      -8.3747      2.00000
     83      -8.0398      2.00000
     84      -8.0124      2.00000
     85      -7.8689      2.00000
     86      -7.8305      2.00000
     87      -7.8226      2.00000
     88      -7.7718      2.00000
     89      -7.4361      2.00000
     90      -7.4087      2.00000
     91      -7.2654      2.00000
     92      -7.2269      2.00000
     93      -7.2192      2.00000
     94      -7.1684      2.00000
     95      -6.8325      2.00000
     96      -6.8051      2.00000
     97      -6.6619      2.00000
     98      -6.6234      2.00000
     99      -6.6156      2.00000
    100      -6.5647      2.00000
    101      -6.2260      2.00000
    102      -6.1985      2.00000
    103      -6.0572      2.00000
    104      -6.0179      2.00000
    105      -6.0102      2.00000
    106      -5.9604      2.00000
    107      -5.5880      2.00000
    108      -5.5587      2.00000
    109      -5.4381      2.00000
    110      -5.3830      2.00000
    111      -5.3647      2.00000
    112      -5.3362      2.00000
    113      -4.8271      2.00000
    114      -4.7751      2.00000
    115      -4.7505      2.00000
    116      -4.7107      2.00000
    117      -4.2153      2.00000
    118      -4.2013      2.00000
    119      -4.0264      2.00000
    120      -3.9943      2.01822
    121      -3.9739      0.67287
    122      -3.9066      0.00000
    123      -3.3248      0.00000
    124      -3.2929      0.00000
    125      -2.9922      0.00000
    126      -2.9252      0.00000
    127      -2.5078      0.00000
    128      -2.4588      0.00000
    129      -2.2196      0.00000
    130      -2.1509      0.00000
    131      -1.8769      0.00000
    132      -1.8130      0.00000
    133      -1.7044      0.00000
    134      -1.5045      0.00000
    135      -1.4878      0.00000
    136      -1.4128      0.00000
    137      -1.2533      0.00000
    138      -1.1911      0.00000
    139      -0.9016      0.00000
    140      -0.8445      0.00000
    141      -0.6495      0.00000
    142      -0.5857      0.00000
    143      -0.4376      0.00000
    144      -0.2975      0.00000
    145      -0.2400      0.00000
    146      -0.2301      0.00000
    147      -0.0970      0.00000
    148      -0.0460      0.00000
    149       0.0182      0.00000
    150       0.1261      0.00000
    151       0.3054      0.00000
    152       0.3639      0.00000
    153       0.4455      0.00000
    154       0.5575      0.00000
    155       0.5842      0.00000
    156       0.5941      0.00000
    157       0.6215      0.00000
    158       0.9087      0.00000
    159       0.9321      0.00000
    160       0.9672      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
 10.492  13.959   0.003  -0.002  -0.000  -0.011   0.009  -0.000
 13.959  18.571   0.003  -0.002   0.000  -0.015   0.012   0.000
  0.003   0.003  -4.583   0.017  -0.000   8.957  -0.026   0.000
 -0.002  -0.002   0.017  -4.587   0.000  -0.026   8.965  -0.000
 -0.000   0.000  -0.000   0.000  -4.569   0.000  -0.000   8.936
 -0.011  -0.015   8.957  -0.026   0.000 -19.658   0.040  -0.000
  0.009   0.012  -0.026   8.965  -0.000   0.040 -19.670   0.000
 -0.000   0.000   0.000  -0.000   8.936  -0.000   0.000 -19.627
 total augmentation occupancy for first ion, spin component:           1
  8.624  -3.878   0.808  -0.872   0.000   0.149  -0.164   0.000
 -3.878   1.864  -0.506   0.533  -0.000  -0.090   0.099   0.000
  0.808  -0.506   1.718  -0.543   0.000   0.150  -0.087   0.000
 -0.872   0.533  -0.543   1.824   0.000  -0.087   0.170   0.000
  0.000   0.000   0.000   0.000   1.213   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  -0.087   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      3.6798: real time      3.7042
    FORLOC:  cpu time      0.3549: real time      0.3567
    FORNL :  cpu time     15.8159: real time     15.9441
    STRESS:  cpu time     74.9381: real time     75.5619
    FORCOR:  cpu time      1.1889: real time      1.1947
    FORHAR:  cpu time      0.5916: real time      0.5945
    MIXING:  cpu time      0.0465: real time      0.0467
    OFIELD:  cpu time      0.0003: 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      0.5997: real time      0.6024

  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
  Hartree359373.56156360405.49093************     0.00000  -967.94578    -0.00000
  E(xc)    -939.55728  -923.53505  -919.70079    -0.00000   -17.29214    -0.00000
  Local  ************************714100.71219    -0.00000  4064.52400    -0.00000
  n-local  -332.81227  -390.15062  -405.10337     0.24434    64.17423    -0.16019
  augment    13.82743    13.39135    13.27570     0.00000     0.55551     0.00000
  Kinetic  4197.95866  3875.99779  3794.35342    -1.91979   360.54798     0.58986
  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      -1.11621     2.57638     3.03541     0.00000    -3.60274     0.00000
  in kB      -0.88541     2.04365     2.40777     0.00000    -2.85779     0.00000
  external pressure =        1.19 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
 -----------------------------------------------------------------------------------------------
   0.215E-14 0.905E+02 -.174E+04   0.716E-14 -.946E+02 0.174E+04   0.653E-18 0.323E+01 -.261E+01   -.700E-15 -.186E-01 -.239E-01
   0.131E-14 0.892E+02 -.115E+04   -.390E-14 -.933E+02 0.116E+04   0.406E-19 0.428E+01 -.473E+01   -.137E-13 -.105E-04 -.102E+01
   0.389E-13 0.892E+02 -.145E+04   -.131E-13 -.933E+02 0.145E+04   0.887E-18 0.426E+01 -.471E+01   -.157E-13 0.438E-03 -.959E+00
   0.461E-14 0.892E+02 0.154E+02   0.647E-14 -.933E+02 -.932E+01   -.152E-17 0.427E+01 -.473E+01   -.146E-13 0.444E-04 -.103E+01
   0.476E-13 0.892E+02 0.308E+03   -.126E-13 -.933E+02 -.302E+03   -.647E-18 0.427E+01 -.473E+01   -.183E-13 0.768E-04 -.103E+01
   -.651E-15 0.892E+02 0.600E+03   -.641E-14 -.933E+02 -.594E+03   0.165E-17 0.427E+01 -.473E+01   -.111E-13 0.932E-04 -.103E+01
   0.430E-13 0.892E+02 -.277E+03   -.842E-14 -.933E+02 0.283E+03   -.453E-18 0.427E+01 -.473E+01   -.326E-13 0.797E-05 -.103E+01
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   0.689E-13 -.936E+02 -.185E+04   0.712E-14 0.119E+03 0.182E+04   0.287E-17 -.244E+02 0.290E+02   -.409E-14 0.817E-01 -.627E+00
 -----------------------------------------------------------------------------------------------
   0.147E-11 0.421E+03 -.405E+03   0.348E-14 0.121E-11 -.591E-11   -.154E-16 -.405E+03 0.473E+03   -.797E-12 0.443E+00 -.530E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -51.78731     58.01197        -0.000000     -1.150617      0.888663
      0.00000    -46.13176     51.67664        -0.000000     -0.014173      0.078756
      2.00932    -45.77145     54.84431        -0.000000     -0.032312      0.094417
      0.00000    -34.82066     39.00599         0.000000     -0.014269      0.079044
      2.00932    -28.80479     35.83832        -0.000000     -0.014366      0.079127
      0.00000    -29.16511     32.67066        -0.000000     -0.014245      0.079127
      2.00932    -34.46035     42.17365        -0.000000     -0.014260      0.078999
      2.00932    -25.97702     32.67066        -0.000000     -0.014245      0.079127
      0.00000    -26.33734     29.50299         0.000000     -0.014463      0.079417
      0.00000    -37.64844     42.17365         0.000000     -0.014260      0.078999
      0.00000    -31.99289     35.83832        -0.000000     -0.014366      0.079127
      2.00932    -23.14924     29.50299        -0.000000     -0.014463      0.079417
      2.00932    -37.28812     45.34131        -0.000000     -0.014181      0.078917
      0.00000    -48.95954     54.84431         0.000000     -0.032312      0.094417
      2.00932    -17.49369     23.16766         0.000000     -1.111157      1.293338
      2.00932    -40.11590     48.50898         0.000000     -0.013931      0.078693
      0.00000    -40.47621     45.34131         0.000000     -0.014181      0.078917
      0.00000    -43.30399     48.50898         0.000000     -0.013931      0.078693
      0.00000    -20.68178     23.16766        -0.000000     -1.111157      1.293338
      0.00000    -23.50956     26.33533         0.000000     -0.036199      0.095073
      2.00932    -31.63257     39.00599         0.000000     -0.014269      0.079044
      2.00932    -20.32147     26.33533        -0.000000     -0.036199      0.095073
      2.00932    -42.94367     51.67664         0.000000     -0.014173      0.078756
      2.00932    -48.59922     58.01197         0.000000     -1.150617      0.888663
      2.00932    -35.18784     42.98859         0.000000     -0.089664     -0.274705
      0.00000    -44.03149     49.32392         0.000000     -0.089994     -0.274202
      2.00932    -38.01562     46.15626         0.000000     -0.089796     -0.274520
      2.00932    -32.36007     39.82093         0.000000     -0.089647     -0.274783
      0.00000    -41.20371     46.15626        -0.000000     -0.089796     -0.274520
      0.00000    -38.37593     42.98859         0.000000     -0.089664     -0.274705
      2.00932    -43.67117     52.49158         0.000000     -0.090087     -0.273800
      0.00000    -35.54816     39.82093         0.000000     -0.089647     -0.274783
      0.00000    -29.89261     33.48560         0.000000     -0.089615     -0.274809
      2.00932    -29.53229     36.65326         0.000000     -0.089575     -0.274866
      0.00000    -52.51481     58.82691        -0.000000      0.247778     -0.471435
      2.00932    -18.22119     23.98261        -0.000000     -0.144519     -0.306241
      2.00932    -40.84339     49.32392        -0.000000     -0.089994     -0.274202
      0.00000    -46.85926     52.49158        -0.000000     -0.090087     -0.273800
      2.00932    -46.49895     55.65925         0.000000     -0.082065     -0.267338
      2.00932    -26.70452     33.48560        -0.000000     -0.089615     -0.274809
      0.00000    -27.06483     30.31793        -0.000000     -0.089805     -0.274451
      2.00932    -49.32672     58.82691         0.000000      0.247778     -0.471435
      0.00000    -32.72038     36.65326        -0.000000     -0.089575     -0.274866
      2.00932    -23.87674     30.31793         0.000000     -0.089805     -0.274451
      0.00000    -24.23706     27.15027         0.000000     -0.089647     -0.271821
      2.00932    -21.04897     27.15027         0.000000     -0.089647     -0.271821
      0.00000    -21.40928     23.98261         0.000000     -0.144519     -0.306241
      0.00000    -49.68704     55.65925         0.000000     -0.082065     -0.267338
      2.00932    -44.99900     53.97901         0.000000      0.112708      0.187300
      0.00000    -45.35931     50.81135        -0.000000      0.104928      0.194451
      2.00932    -42.17122     50.81135        -0.000000      0.104928      0.194451
      0.00000    -48.18709     53.97901         0.000000      0.112708      0.187300
      2.00932    -39.34344     47.64368         0.000000      0.104758      0.195410
      2.00932    -30.86012     38.14069         0.000000      0.104817      0.195734
      2.00932    -36.51567     44.47602         0.000000      0.104809      0.195545
      0.00000    -19.90933     22.30237         0.000000      1.291183     -1.089044
      2.00932    -16.72124     22.30237        -0.000000      1.291183     -1.089044
      0.00000    -22.73711     25.47003        -0.000000      0.119396      0.183844
      2.00932    -19.54902     25.47003        -0.000000      0.119396      0.183844
      0.00000    -25.56488     28.63770        -0.000000      0.105293      0.195241
      2.00932    -22.37679     28.63770         0.000000      0.105293      0.195241
      0.00000    -28.39266     31.80536        -0.000000      0.104931      0.195619
      2.00932    -25.20457     31.80536        -0.000000      0.104931      0.195619
      0.00000    -31.22043     34.97302         0.000000      0.104856      0.195672
      2.00932    -28.03234     34.97302         0.000000      0.104856      0.195672
      0.00000    -34.04821     38.14069        -0.000000      0.104817      0.195734
      0.00000    -51.01486     57.14667        -0.000000      0.868391     -0.336039
      0.00000    -36.87598     41.30835        -0.000000      0.104738      0.195667
      2.00932    -33.68789     41.30835        -0.000000      0.104738      0.195667
      0.00000    -39.70376     44.47602         0.000000      0.104809      0.195545
      0.00000    -42.53154     47.64368        -0.000000      0.104758      0.195410
      2.00932    -47.82677     57.14667         0.000000      0.868391     -0.336039
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     16.364785     14.632610


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -481.01448104 eV

  energy  without entropy=     -481.01448104  energy(sigma->0) =     -481.01448104
 


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


    POTLOK:  cpu time      0.9851: real time      0.9905


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


 writing wavefunctions
     LOOP+:  cpu time   1255.8064: real time   1266.8473
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -3.972880;  240.000000 electrons
         Band energy:-0.283550E+04;  BLOECHL correction:   -0.011579

 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):     1329.372
                            User time (sec):     1275.871
                          System time (sec):       53.501
                         Elapsed time (sec):     1341.388
  
                   Maximum memory used (kb):      994760.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       327857
                          Major page faults:          115
                 Voluntary context switches:         1444
