 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:52:23
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.726-  35 1.09  67 1.16
   2  0.000  0.000  0.649-  38 1.09  50 1.16
   3  0.500  0.500  0.688-  39 1.09  49 1.16
   4  0.000  0.000  0.495-  32 1.09  66 1.16
   5  0.500  0.500  0.457-  34 1.09  65 1.16
   6  0.000  0.000  0.418-  33 1.09  62 1.16
   7  0.500  0.500  0.534-  25 1.09  69 1.16
   8  0.500  0.500  0.418-  40 1.09  63 1.16
   9  0.000  0.000  0.379-  41 1.09  60 1.16
  10  0.000  0.000  0.534-  30 1.09  68 1.16
  11  0.000  0.000  0.457-  43 1.09  64 1.16
  12  0.500  0.500  0.379-  44 1.09  61 1.16
  13  0.500  0.500  0.572-  27 1.09  55 1.16
  14  0.000  0.000  0.688-  48 1.09  52 1.16
  15  0.500  0.500  0.302-  36 1.09  57 1.16
  16  0.500  0.500  0.611-  37 1.09  53 1.16
  17  0.000  0.000  0.572-  29 1.09  70 1.16
  18  0.000  0.000  0.611-  26 1.09  71 1.16
  19  0.000  0.000  0.302-  47 1.09  56 1.16
  20  0.000  0.000  0.341-  45 1.09  58 1.16
  21  0.500  0.500  0.495-  28 1.09  54 1.16
  22  0.500  0.500  0.341-  46 1.09  59 1.16
  23  0.500  0.500  0.649-  31 1.09  51 1.16
  24  0.500  0.500  0.726-  42 1.09  72 1.16
  25  0.500  0.500  0.543-   7 1.09
  26  0.000  0.000  0.621-  18 1.09
  27  0.500  0.500  0.582-  13 1.09
  28  0.500  0.500  0.505-  21 1.09
  29  0.000  0.000  0.582-  17 1.09
  30  0.000  0.000  0.543-  10 1.09
  31  0.500  0.500  0.659-  23 1.09
  32  0.000  0.000  0.505-   4 1.09
  33  0.000  0.000  0.428-   6 1.09
  34  0.500  0.500  0.466-   5 1.09
  35  0.000  0.000  0.736-   1 1.09
  36  0.500  0.500  0.312-  15 1.09
  37  0.500  0.500  0.621-  16 1.09
  38  0.000  0.000  0.659-   2 1.09
  39  0.500  0.500  0.698-   3 1.09
  40  0.500  0.500  0.428-   8 1.09
  41  0.000  0.000  0.389-   9 1.09
  42  0.500  0.500  0.736-  24 1.09
  43  0.000  0.000  0.466-  11 1.09
  44  0.500  0.500  0.389-  12 1.09
  45  0.000  0.000  0.351-  20 1.09
  46  0.500  0.500  0.351-  22 1.09
  47  0.000  0.000  0.312-  19 1.09
  48  0.000  0.000  0.698-  14 1.09
  49  0.500  0.500  0.677-   3 1.16
  50  0.000  0.000  0.639-   2 1.16
  51  0.500  0.500  0.639-  23 1.16
  52  0.000  0.000  0.677-  14 1.16
  53  0.500  0.500  0.600-  16 1.16
  54  0.500  0.500  0.485-  21 1.16
  55  0.500  0.500  0.562-  13 1.16
  56  0.000  0.000  0.292-  19 1.16
  57  0.500  0.500  0.292-  15 1.16
  58  0.000  0.000  0.330-  20 1.16
  59  0.500  0.500  0.330-  22 1.16
  60  0.000  0.000  0.369-   9 1.16
  61  0.500  0.500  0.369-  12 1.16
  62  0.000  0.000  0.407-   6 1.16
  63  0.500  0.500  0.407-   8 1.16
  64  0.000  0.000  0.446-  11 1.16
  65  0.500  0.500  0.446-   5 1.16
  66  0.000  0.000  0.485-   4 1.16
  67  0.000  0.000  0.716-   1 1.16
  68  0.000  0.000  0.523-  10 1.16
  69  0.500  0.500  0.523-   7 1.16
  70  0.000  0.000  0.562-  17 1.16
  71  0.000  0.000  0.600-  18 1.16
  72  0.500  0.500  0.716-  24 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =    12.9648050322
 COS(beta)  =    -0.0235039874
  
  Lattice vectors:
  
 A1 = (   5.8463490832,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -1.7815264681,   0.0000000000, -75.7758366336)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =    12.9648050322
 COS(beta)  =    -0.0235039874
  
  Lattice vectors:
  
 A1 = (  -2.9231745416,   2.3783022638,   0.0000000000)
 A2 = (  -2.9231745416,  -2.3783022638,   0.0000000000)
 A3 = (   1.7815264681,  -0.0000000000,  75.7758366336)
 
   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       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =    12.9648050322
 COS(beta)  =    -0.0235039874
  
  Lattice vectors:
  
 A1 = (  -2.9231745416,   2.3783022638,   0.0000000000)
 A2 = (  -2.9231745416,  -2.3783022638,   0.0000000000)
 A3 = (   1.7815264681,  -0.0000000000,  75.7758366336)
 
   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 :    1053.6164

  direct lattice vectors                    reciprocal lattice vectors
    -2.923174542  2.378302264  0.000000000    -0.171046919  0.210234001  0.004021396
    -2.923174542 -2.378302264  0.000000000    -0.171046919 -0.210234001  0.004021396
     1.781526468 -0.000000000 75.775836634     0.000000000  0.000000000  0.013196819

  length of vectors
     3.768457384  3.768457384 75.796776014     0.271056369  0.271056369  0.013196819

  position of ions in fractional coordinates (direct lattice)
     0.166157426  0.166157426  0.726154102
     0.087649408  0.087649408  0.649117815
     0.626903417  0.626903417  0.687635958
     0.930633372  0.930633372  0.495045241
     0.391379363  0.391379363  0.456527097
     0.852125354  0.852125354  0.418008954
     0.469887381  0.469887381  0.533563384
     0.312871345  0.312871345  0.379490810
     0.009141390  0.009141390  0.572081528
     0.234363327  0.234363327  0.302454523
     0.548395399  0.548395399  0.610599671
     0.773617336  0.773617336  0.340972667
     0.608620637  0.608620637  0.543472903
     0.687128655  0.687128655  0.620509190
     0.147874646  0.147874646  0.581991046
     0.069366628  0.069366628  0.504954759
     0.226382664  0.226382664  0.659027333
     0.990858610  0.990858610  0.427918472
     0.530112619  0.530112619  0.466436616
     0.304890682  0.304890682  0.736063620
     0.373096583  0.373096583  0.312364042
     0.765636673  0.765636673  0.697545477
     0.451604601  0.451604601  0.389400329
     0.912350592  0.912350592  0.350882185
     0.479597686  0.479597686  0.677114120
     0.940343677  0.940343677  0.638595977
     0.401089668  0.401089668  0.600077833
     0.783327641  0.783327641  0.484523403
     0.861835659  0.861835659  0.561559690
     0.087057596  0.087057596  0.291932685
     0.626311605  0.626311605  0.330450829
     0.165565614  0.165565614  0.368968972
     0.704819623  0.704819623  0.407487116
     0.244073632  0.244073632  0.446005259
     0.018851695  0.018851695  0.715632264
     0.322581650  0.322581650  0.523041546

  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)
     0.034209384  0.000000000  0.036146814     0.200000000  0.000000000 -0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.013196819     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.013196819

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000 -0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000 -0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000 -0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.034209  0.000000  0.036147      2.000000
  0.068419  0.000000  0.072294      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.034209  0.042047  0.036147      4.000000
  0.068419  0.042047  0.072294      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.034209  0.084094  0.036147      4.000000
  0.068419  0.084094  0.072294      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=  18361
   dimension x,y,z NGX =    60 NGY =   48 NGZ = 1080
   dimension x,y,z NGXF=   120 NGYF=   96 NGZF= 2160
   support grid    NGXF=   120 NGYF=   96 NGZF= 2160
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  17.06, 16.78, 16.29 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.12, 33.55, 32.57 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  14.30 11.64269.66*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.781E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     240.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      29.27       197.50
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.793550  1.499592  8.567887  0.629722
  Thomas-Fermi vector in A             =   1.899508
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           40
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     2107.23
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -80.067360697  0.000000000 75.775836634     0.000000000  0.000000000  0.013196819

  length of vectors
     5.846349083  4.756604528110.239555816     0.248841019  0.210234001  0.013196819


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2107.23
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -80.067360697  0.000000000 75.775836634     0.000000000  0.000000000  0.013196819

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.03420938  0.00000000  0.03614681       0.080
   0.06841877  0.00000000  0.07229363       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.03420938  0.04204680  0.03614681       0.160
   0.06841877  0.04204680  0.07229363       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.03420938  0.08409360  0.03614681       0.160
   0.06841877  0.08409360  0.07229363       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  0.72615410
   0.00000000  0.00000000  0.64911781
   0.50000000  0.50000000  0.68763596
   0.00000000  0.00000000  0.49504524
   0.50000000  0.50000000  0.45652710
   0.00000000  0.00000000  0.41800895
   0.50000000  0.50000000  0.53356338
   0.50000000  0.50000000  0.41800895
   0.00000000  0.00000000  0.37949081
   0.00000000  0.00000000  0.53356338
   0.00000000  0.00000000  0.45652710
   0.50000000  0.50000000  0.37949081
   0.50000000  0.50000000  0.57208153
   0.00000000  0.00000000  0.68763596
   0.50000000  0.50000000  0.30245452
   0.50000000  0.50000000  0.61059967
   0.00000000  0.00000000  0.57208153
   0.00000000  0.00000000  0.61059967
   0.00000000  0.00000000  0.30245452
   0.00000000  0.00000000  0.34097267
   0.50000000  0.50000000  0.49504524
   0.50000000  0.50000000  0.34097267
   0.50000000  0.50000000  0.64911781
   0.50000000  0.50000000  0.72615410
   0.50000000  0.50000000  0.54347290
   0.00000000  0.00000000  0.62050919
   0.50000000  0.50000000  0.58199105
   0.50000000  0.50000000  0.50495476
   0.00000000  0.00000000  0.58199105
   0.00000000  0.00000000  0.54347290
   0.50000000  0.50000000  0.65902733
   0.00000000  0.00000000  0.50495476
   0.00000000  0.00000000  0.42791847
   0.50000000  0.50000000  0.46643662
   0.00000000  0.00000000  0.73606362
   0.50000000  0.50000000  0.31236404
   0.50000000  0.50000000  0.62050919
   0.00000000  0.00000000  0.65902733
   0.50000000  0.50000000  0.69754548
   0.50000000  0.50000000  0.42791847
   0.00000000  0.00000000  0.38940033
   0.50000000  0.50000000  0.73606362
   0.00000000  0.00000000  0.46643662
   0.50000000  0.50000000  0.38940033
   0.00000000  0.00000000  0.35088219
   0.50000000  0.50000000  0.35088219
   0.00000000  0.00000000  0.31236404
   0.00000000  0.00000000  0.69754548
   0.50000000  0.50000000  0.67711412
   0.00000000  0.00000000  0.63859598
   0.50000000  0.50000000  0.63859598
   0.00000000  0.00000000  0.67711412
   0.50000000  0.50000000  0.60007783
   0.50000000  0.50000000  0.48452340
   0.50000000  0.50000000  0.56155969
   0.00000000  0.00000000  0.29193269
   0.50000000  0.50000000  0.29193269
   0.00000000  0.00000000  0.33045083
   0.50000000  0.50000000  0.33045083
   0.00000000  0.00000000  0.36896897
   0.50000000  0.50000000  0.36896897
   0.00000000  0.00000000  0.40748712
   0.50000000  0.50000000  0.40748712
   0.00000000  0.00000000  0.44600526
   0.50000000  0.50000000  0.44600526
   0.00000000  0.00000000  0.48452340
   0.00000000  0.00000000  0.71563226
   0.00000000  0.00000000  0.52304155
   0.50000000  0.50000000  0.52304155
   0.00000000  0.00000000  0.56155969
   0.00000000  0.00000000  0.60007783
   0.50000000  0.50000000  0.71563226
 
 position of ions in cartesian coordinates  (Angst):
 -58.14124240  0.00000000 55.02493460
 -51.97315022  0.00000000 49.18744550
 -52.13402177  2.37830226 52.10619005
 -39.63696586  0.00000000 37.51246730
 -33.62974523  2.37830226 34.59372275
 -33.46887368  0.00000000 31.67497820
 -39.79783741  2.37830226 40.43121185
 -30.54569914  2.37830226 31.67497820
 -30.38482759  0.00000000 28.75623365
 -42.72101195  0.00000000 40.43121185
 -36.55291977  0.00000000 34.59372275
 -27.46165305  2.37830226 28.75623365
 -42.88188350  2.37830226 43.34995640
 -55.05719631  0.00000000 52.10619005
 -21.29356087  2.37830226 22.91874455
 -45.96592959  2.37830226 46.26870095
 -45.80505804  0.00000000 43.34995640
 -48.88910413  0.00000000 46.26870095
 -24.21673541  0.00000000 22.91874455
 -27.30078150  0.00000000 25.83748910
 -36.71379132  2.37830226 37.51246730
 -24.37760696  2.37830226 25.83748910
 -49.04997568  2.37830226 49.18744550
 -55.21806786  2.37830226 55.02493460
 -40.59126638  2.37830226 41.18211389
 -49.68253310  0.00000000 47.01960298
 -43.67531247  2.37830226 44.10085844
 -37.50722029  2.37830226 38.26336934
 -46.59848701  0.00000000 44.10085844
 -43.51444092  0.00000000 41.18211389
 -49.84340465  2.37830226 49.93834753
 -40.43039484  0.00000000 38.26336934
 -34.26230266  0.00000000 32.42588024
 -34.42317420  2.37830226 35.34462479
 -58.93467137  0.00000000 55.77583663
 -22.08698985  2.37830226 23.66964659
 -46.75935856  2.37830226 47.01960298
 -52.76657919  0.00000000 49.93834753
 -52.92745074  2.37830226 52.85709208
 -31.33912812  2.37830226 32.42588024
 -31.17825657  0.00000000 29.50713569
 -56.01149683  2.37830226 55.77583663
 -37.34634875  0.00000000 35.34462479
 -28.25508203  2.37830226 29.50713569
 -28.09421048  0.00000000 26.58839114
 -25.17103594  2.37830226 26.58839114
 -25.01016439  0.00000000 23.66964659
 -55.85062528  0.00000000 52.85709208
 -51.29156597  2.37830226 51.30888897
 -51.13069443  0.00000000 48.39014442
 -48.20751988  2.37830226 48.39014442
 -54.21474051  0.00000000 51.30888897
 -45.12347379  2.37830226 45.47139987
 -35.87133553  2.37830226 36.71516623
 -42.03942770  2.37830226 42.55265532
 -23.37427962  0.00000000 22.12144348
 -20.45110508  2.37830226 22.12144348
 -26.45832571  0.00000000 25.04018803
 -23.53515117  2.37830226 25.04018803
 -29.54237180  0.00000000 27.95893258
 -26.61919726  2.37830226 27.95893258
 -32.62641789  0.00000000 30.87767713
 -29.70324335  2.37830226 30.87767713
 -35.71046398  0.00000000 33.79642168
 -32.78728944  2.37830226 33.79642168
 -38.79451007  0.00000000 36.71516623
 -57.29878660  0.00000000 54.22763352
 -41.87855616  0.00000000 39.63391077
 -38.95538162  2.37830226 39.63391077
 -44.96260225  0.00000000 42.55265532
 -48.04664834  0.00000000 45.47139987
 -54.37561206  2.37830226 54.22763352
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  129455
 k-point   2 :   0.2000 0.0000-0.0000  plane waves:  129366
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  129155
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  129325
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  129231
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  129198
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  129030
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:  129097
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  129152

 maximum and minimum number of plane-waves per node :     32423    32234

 maximum number of plane-waves:    129455
 maximum index in each direction: 
   IXMAX=   14   IYMAX=   11   IZMAX=  269
   IXMIN=  -14   IYMIN=  -12   IZMIN= -269


 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   525156. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      93093. kBytes
   fftplans  :      77728. kBytes
   grid      :     137357. kBytes
   one-center:         55. kBytes
   wavefun   :     186923. kBytes
 
     INWAV:  cpu time      8.8741: real time      8.9473
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 23   NGZ =539
  (NGX  =120   NGY  = 96   NGZ  =***)
  gives a total of 359513 points

 initial charge density was supplied:
 number of electron     240.0000004 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1440 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.138
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 2x 1x20

    FEWALD:  cpu time      0.0029: real time      0.0029


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




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


    POTLOK:  cpu time      1.1928: real time      1.1997
    SETDIJ:  cpu time      0.0171: real time      0.0173
     EDDAV:  cpu time     94.3638: real time     95.2106
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      4.6338: real time      4.6666
    MIXING:  cpu time      0.0432: real time      0.0440
    --------------------------------------------
      LOOP:  cpu time    100.2530: real time    101.1407

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.4763099E+03  (-0.4920675E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0554849 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.876532      0.000000     -0.829551 electrons x Angstroem
 Tr[quadrupol]     -1594.205551

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095525 eV
 added-field ion interaction         27.513496 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52948E-01    rms(broyden)= 0.52948E-01
  rms(prec ) = 0.71670E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.11641760
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.38387906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21505266
  PAW double counting   =     21637.13969995   -21687.04627206
  entropy T*S    EENTRO =        -0.00707204
  eigenvalues    EBANDS =     -2851.89548587
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30986562 eV

  energy without entropy =     -476.30279359  energy(sigma->0) =     -476.30632960


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




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


    POTLOK:  cpu time      1.1546: real time      1.1621
    SETDIJ:  cpu time      0.0162: real time      0.0162
     EDDAV:  cpu time    110.6133: real time    111.6152
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.6168: real time      4.6789
    MIXING:  cpu time      0.0450: real time      0.0453
    --------------------------------------------
      LOOP:  cpu time    116.4463: real time    117.5182

 eigenvalue-minimisations  :  4208
 total energy-change (2. order) :-0.2570200E+00  (-0.5147167E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0945364 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.816243      0.000000     -0.772493 electrons x Angstroem
 Tr[quadrupol]     -1593.913149

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082836 eV
 added-field ion interaction         25.621065 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16215E+00    rms(broyden)= 0.16215E+00
  rms(prec ) = 0.20055E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2385
  0.2385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.23667522
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346730.06287159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.12105273
  PAW double counting   =     21631.15369875   -21681.05309525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2852.51401867
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.56688562 eV

  energy without entropy =     -476.56688562  energy(sigma->0) =     -476.56688562


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




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


    POTLOK:  cpu time      1.1556: real time      1.1641
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time    106.3166: real time    107.2573
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.6097: real time      4.6426
    MIXING:  cpu time      0.0456: real time      0.0459
    --------------------------------------------
      LOOP:  cpu time    112.1364: real time    113.1187

 eigenvalue-minimisations  :  4056
 total energy-change (2. order) : 0.2051925E+00  (-0.3106651E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0839696 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.854535      0.000000     -0.808733 electrons x Angstroem
 Tr[quadrupol]     -1594.119918

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.090791 eV
 added-field ion interaction         26.823015 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12867E+00    rms(broyden)= 0.12867E+00
  rms(prec ) = 0.16951E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2705
  0.2705  0.2705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.43067069
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.15439923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.20851382
  PAW double counting   =     21635.98626393   -21685.89498806
  entropy T*S    EENTRO =        -0.00092506
  eigenvalues    EBANDS =     -2851.48850243
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.36169314 eV

  energy without entropy =     -476.36076808  energy(sigma->0) =     -476.36123061


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




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


    POTLOK:  cpu time      1.1585: real time      1.1653
    SETDIJ:  cpu time      0.0100: real time      0.0101
     EDDAV:  cpu time    107.4775: real time    108.4552
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.6205: real time      4.6536
    MIXING:  cpu time      0.0460: real time      0.0463
    --------------------------------------------
      LOOP:  cpu time    113.3131: real time    114.3312

 eigenvalue-minimisations  :  4088
 total energy-change (2. order) : 0.5380007E-01  (-0.5052560E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0669311 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.870475      0.000000     -0.823818 electrons x Angstroem
 Tr[quadrupol]     -1594.212288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094209 eV
 added-field ion interaction         27.323342 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27133E-01    rms(broyden)= 0.27132E-01
  rms(prec ) = 0.35786E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3610
  0.4320  0.3255  0.3255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.92757966
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.68641166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.22121422
  PAW double counting   =     21637.43145325   -21687.33966984
  entropy T*S    EENTRO =        -0.00418241
  eigenvalues    EBANDS =     -2851.40954947
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30789308 eV

  energy without entropy =     -476.30371067  energy(sigma->0) =     -476.30580187


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




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


    POTLOK:  cpu time      1.1619: real time      1.1693
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time     89.7647: real time     90.7745
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.6247: real time      4.6649
    MIXING:  cpu time      0.0455: real time      0.0458
    --------------------------------------------
      LOOP:  cpu time     95.6051: real time     96.6628

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) : 0.6936220E-03  (-0.7439781E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0631876 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.872452      0.000000     -0.825690 electrons x Angstroem
 Tr[quadrupol]     -1594.218328

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094638 eV
 added-field ion interaction         27.385426 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42265E-02    rms(broyden)= 0.42250E-02
  rms(prec ) = 0.48253E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5764
  0.8092  0.8092  0.3436  0.3436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.98923419
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.64322497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21905862
  PAW double counting   =     21637.37952526   -21687.28690448
  entropy T*S    EENTRO =        -0.00365636
  eigenvalues    EBANDS =     -2851.51290490
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30719946 eV

  energy without entropy =     -476.30354310  energy(sigma->0) =     -476.30537128


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




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


    POTLOK:  cpu time      1.1612: real time      1.1692
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time     86.8173: real time     87.6076
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.6150: real time      4.6501
    MIXING:  cpu time      0.0463: real time      0.0470
    --------------------------------------------
      LOOP:  cpu time     92.6480: real time     93.4821

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.3544223E-03  (-0.5989610E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0659022 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.870661      0.000000     -0.823994 electrons x Angstroem
 Tr[quadrupol]     -1594.201369

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094250 eV
 added-field ion interaction         27.329188 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18695E-01    rms(broyden)= 0.18695E-01
  rms(prec ) = 0.24984E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6728
  1.1219  1.1219  0.3327  0.3327  0.4550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.93338470
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.49617015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21580107
  PAW double counting   =     21637.07917357   -21686.98627892
  entropy T*S    EENTRO =        -0.00411799
  eigenvalues    EBANDS =     -2851.60101933
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30755388 eV

  energy without entropy =     -476.30343589  energy(sigma->0) =     -476.30549488


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




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


    POTLOK:  cpu time      1.1680: real time      1.1755
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time     87.1607: real time     87.9922
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      4.6323: real time      4.6651
    MIXING:  cpu time      0.0471: real time      0.0473
    --------------------------------------------
      LOOP:  cpu time     93.0176: real time     93.8897

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.3208592E-03  (-0.2103244E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0643621 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.871342      0.000000     -0.824639 electrons x Angstroem
 Tr[quadrupol]     -1594.198519

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094397 eV
 added-field ion interaction         27.350568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89988E-02    rms(broyden)= 0.89988E-02
  rms(prec ) = 0.11867E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8033
  1.4548  1.4548  0.3333  0.3333  0.6218  0.6218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.95461698
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.42416094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21436624
  PAW double counting   =     21637.01272761   -21686.91960264
  entropy T*S    EENTRO =        -0.00389661
  eigenvalues    EBANDS =     -2851.69295683
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30723302 eV

  energy without entropy =     -476.30333641  energy(sigma->0) =     -476.30528471


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




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


    POTLOK:  cpu time      1.1664: real time      1.1735
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     85.9965: real time     86.7718
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.6358: real time      4.6693
    MIXING:  cpu time      0.0478: real time      0.0481
    --------------------------------------------
      LOOP:  cpu time     91.8545: real time     92.6706

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.9830092E-04  (-0.1982598E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0631173 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.872332      0.000000     -0.825576 electrons x Angstroem
 Tr[quadrupol]     -1594.198274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094612 eV
 added-field ion interaction         27.381635 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10448E-02    rms(broyden)= 0.10444E-02
  rms(prec ) = 0.12963E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8831
  1.6654  1.6654  0.3334  0.3334  0.8025  0.8025  0.5789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.98546971
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.39600463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21441112
  PAW double counting   =     21637.05471880   -21686.96144659
  entropy T*S    EENTRO =        -0.00370661
  eigenvalues    EBANDS =     -2851.75224970
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30713472 eV

  energy without entropy =     -476.30342811  energy(sigma->0) =     -476.30528141


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




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


    POTLOK:  cpu time      1.1696: real time      1.1776
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time     78.7355: real time     79.4216
       DOS:  cpu time      0.0007: real time      0.0009
    CHARGE:  cpu time      4.6400: real time      4.6738
    MIXING:  cpu time      0.0489: real time      0.0492
    --------------------------------------------
      LOOP:  cpu time     84.6019: real time     85.3302

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) :-0.1170924E-04  (-0.8108668E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628954 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.872509      0.000000     -0.825743 electrons x Angstroem
 Tr[quadrupol]     -1594.196778

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094650 eV
 added-field ion interaction         27.387203 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45211E-03    rms(broyden)= 0.45203E-03
  rms(prec ) = 0.52309E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9681
  1.9108  1.9108  0.3334  0.3334  0.9459  0.9459  0.7711  0.5939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.99099947
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.39085901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21495268
  PAW double counting   =     21637.07401492   -21686.98079865
  entropy T*S    EENTRO =        -0.00374053
  eigenvalues    EBANDS =     -2851.76338850
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30714643 eV

  energy without entropy =     -476.30340589  energy(sigma->0) =     -476.30527616


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




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


    POTLOK:  cpu time      1.1684: real time      1.1751
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time     67.6341: real time     68.2284
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.6193: real time      4.6514
    MIXING:  cpu time      0.0501: real time      0.0503
    --------------------------------------------
      LOOP:  cpu time     73.4836: real time     74.1169

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.1746911E-04  (-0.1107816E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0630617 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.872276      0.000000     -0.825523 electrons x Angstroem
 Tr[quadrupol]     -1594.191600

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094600 eV
 added-field ion interaction         27.379895 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61892E-03    rms(broyden)= 0.61892E-03
  rms(prec ) = 0.80725E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0167
  2.1694  1.7996  1.2083  1.2083  0.3334  0.3334  0.7612  0.7612  0.5752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.98374217
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.34754568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21441379
  PAW double counting   =     21637.07505124   -21686.98181895
  entropy T*S    EENTRO =        -0.00371156
  eigenvalues    EBANDS =     -2851.79893316
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30712896 eV

  energy without entropy =     -476.30341740  energy(sigma->0) =     -476.30527318


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




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


    POTLOK:  cpu time      1.1707: real time      1.1784
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time     65.0527: real time     65.6289
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.6400: real time      4.6740
    MIXING:  cpu time      0.0502: real time      0.0505
    --------------------------------------------
      LOOP:  cpu time     70.9217: real time     71.5400

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) : 0.3664980E-05  (-0.7177588E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0630541 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.872243      0.000000     -0.825491 electrons x Angstroem
 Tr[quadrupol]     -1594.187249

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094593 eV
 added-field ion interaction         27.378843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43885E-03    rms(broyden)= 0.43885E-03
  rms(prec ) = 0.56891E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0654
  2.2445  2.2445  0.3334  0.3334  1.1854  1.1854  0.5833  0.8368  0.8368  0.8708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.98269697
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.31100906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21419208
  PAW double counting   =     21637.09391171   -21687.00068375
  entropy T*S    EENTRO =        -0.00371979
  eigenvalues    EBANDS =     -2851.83418665
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30712529 eV

  energy without entropy =     -476.30340550  energy(sigma->0) =     -476.30526540


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




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


    POTLOK:  cpu time      1.1730: real time      1.1804
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time     63.4681: real time     64.0850
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.6196: real time      4.6520
    MIXING:  cpu time      0.0517: real time      0.0520
    --------------------------------------------
      LOOP:  cpu time     69.3216: real time     69.9785

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) :-0.2874345E-05  (-0.3144817E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629938 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.872288      0.000000     -0.825534 electrons x Angstroem
 Tr[quadrupol]     -1594.184564

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094602 eV
 added-field ion interaction         27.380252 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63778E-04    rms(broyden)= 0.63767E-04
  rms(prec ) = 0.83433E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1595
  2.8922  2.4734  0.3334  0.3334  1.2232  1.2232  1.3341  0.5820  0.8010  0.8010
  0.7575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.98409671
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.29395002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21437515
  PAW double counting   =     21637.11699778   -21687.02380270
  entropy T*S    EENTRO =        -0.00373479
  eigenvalues    EBANDS =     -2851.85278348
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30712817 eV

  energy without entropy =     -476.30339338  energy(sigma->0) =     -476.30526077


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




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


    POTLOK:  cpu time      1.1754: real time      1.1823
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time     63.6366: real time     64.1916
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     64.8246: real time     65.3865

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) :-0.4576323E-06  (-0.2431675E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629938 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.872292      0.000000     -0.825538 electrons x Angstroem
 Tr[quadrupol]     -1594.180848

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094603 eV
 added-field ion interaction         27.380381 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.98422458
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.27254937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21462401
  PAW double counting   =     21637.14642484   -21687.05325780
  entropy T*S    EENTRO =        -0.00374481
  eigenvalues    EBANDS =     -2851.87452327
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30712862 eV

  energy without entropy =     -476.30338381  energy(sigma->0) =     -476.30525622


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




 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 -62.7156       2 -61.2821       3 -61.8961       4 -58.8577       5 -58.2524
       6 -57.6474       7 -59.4634       8 -57.6474       9 -57.0425      10 -59.4634
      11 -58.2524      12 -57.0425      13 -60.0697      14 -61.8961      15 -55.8804
      16 -60.6760      17 -60.0697      18 -60.6760      19 -55.8804      20 -56.4409
      21 -58.8577      22 -56.4409      23 -61.2821      24 -62.7156      25 -43.2865
      26 -44.4991      27 -43.8928      28 -42.6806      29 -43.8928      30 -43.2865
      31 -45.1053      32 -42.6806      33 -41.4701      34 -42.0752      35 -46.8190
      36 -39.5908      37 -44.4991      38 -45.1053      39 -45.7329      40 -41.4701
      41 -40.8652      42 -46.8190      43 -42.0752      44 -40.8652      45 -40.2608
      46 -40.2608      47 -39.5908      48 -45.7329      49 -75.4806      50 -74.8679
      51 -74.8679      52 -75.4806      53 -74.2619      54 -72.4435      55 -73.6556
      56 -69.4789      57 -69.4789      58 -70.0294      59 -70.0294      60 -70.6283
      61 -70.6283      62 -71.2332      63 -71.2332      64 -71.8382      65 -71.8382
      66 -72.4435      67 -76.1998      68 -73.0493      69 -73.0493      70 -73.6556
      71 -74.2619      72 -76.1998
 
 
 
 E-fermi :  -4.0455     XC(G=0):  -3.6425     alpha+bet : -2.3318

 Fermi energy:        -4.0455283459

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4426      2.00000
      2     -25.3073      2.00000
      3     -24.6910      2.00000
      4     -24.5591      2.00000
      5     -24.0770      2.00000
      6     -23.9459      2.00000
      7     -23.4709      2.00000
      8     -23.3398      2.00000
      9     -22.8646      2.00000
     10     -22.7335      2.00000
     11     -22.2583      2.00000
     12     -22.1273      2.00000
     13     -21.6525      2.00000
     14     -21.5215      2.00000
     15     -21.0472      2.00000
     16     -20.9162      2.00000
     17     -20.4422      2.00000
     18     -20.3112      2.00000
     19     -19.8373      2.00000
     20     -19.7063      2.00000
     21     -19.2345      2.00000
     22     -19.1037      2.00000
     23     -18.6457      2.00000
     24     -18.5337      2.00000
     25     -17.0782      2.00000
     26     -17.0625      2.00000
     27     -16.2711      2.00000
     28     -16.2340      2.00000
     29     -15.6384      2.00000
     30     -15.6001      2.00000
     31     -15.0305      2.00000
     32     -14.9920      2.00000
     33     -14.4242      2.00000
     34     -14.3856      2.00000
     35     -13.8179      2.00000
     36     -13.7794      2.00000
     37     -13.2120      2.00000
     38     -13.1735      2.00000
     39     -12.6066      2.00000
     40     -12.5681      2.00000
     41     -12.0016      2.00000
     42     -11.9647      2.00000
     43     -11.9631      2.00000
     44     -11.7637      2.00000
     45     -11.7279      2.00000
     46     -11.5018      2.00000
     47     -11.3966      2.00000
     48     -11.3581      2.00000
     49     -11.1654      2.00000
     50     -11.1366      2.00000
     51     -11.0377      2.00000
     52     -10.9999      2.00000
     53     -10.9220      2.00000
     54     -10.7879      2.00000
     55     -10.7476      2.00000
     56     -10.7245      2.00000
     57     -10.5267      2.00000
     58     -10.3923      2.00000
     59     -10.3152      2.00000
     60     -10.2944      2.00000
     61     -10.2566      2.00000
     62     -10.1005      2.00000
     63     -10.0919      2.00000
     64     -10.0262      2.00000
     65      -9.9169      2.00000
     66      -9.7834      2.00000
     67      -9.6958      2.00000
     68      -9.6868      2.00000
     69      -9.6380      2.00000
     70      -9.4934      2.00000
     71      -9.3104      2.00000
     72      -9.1771      2.00000
     73      -9.0892      2.00000
     74      -9.0805      2.00000
     75      -9.0316      2.00000
     76      -8.8871      2.00000
     77      -8.7043      2.00000
     78      -8.5709      2.00000
     79      -8.4829      2.00000
     80      -8.4743      2.00000
     81      -8.4252      2.00000
     82      -8.2809      2.00000
     83      -8.0985      2.00000
     84      -7.9652      2.00000
     85      -7.8767      2.00000
     86      -7.8685      2.00000
     87      -7.8190      2.00000
     88      -7.6752      2.00000
     89      -7.4932      2.00000
     90      -7.3599      2.00000
     91      -7.2710      2.00000
     92      -7.2632      2.00000
     93      -7.2132      2.00000
     94      -7.0698      2.00000
     95      -6.8877      2.00000
     96      -6.7547      2.00000
     97      -6.6657      2.00000
     98      -6.6582      2.00000
     99      -6.6079      2.00000
    100      -6.4642      2.00000
    101      -6.2754      2.00000
    102      -6.1468      2.00000
    103      -6.0600      2.00000
    104      -6.0529      2.00000
    105      -6.0029      2.00000
    106      -5.8541      2.00000
    107      -5.6085      2.00000
    108      -5.5067      2.00000
    109      -5.4423      2.00000
    110      -5.4354      2.00000
    111      -5.3980      2.00000
    112      -5.2235      2.00000
    113      -4.8605      2.00000
    114      -4.7894      2.00000
    115      -4.7270      2.00000
    116      -4.6480      2.00000
    117      -4.5227      2.00000
    118      -4.2100      2.00000
    119      -4.1775      2.00000
    120      -4.1158      2.00000
    121      -4.0630      1.78205
    122      -3.8437      0.00000
    123      -3.5783      0.00000
    124      -3.4274      0.00000
    125      -3.0857      0.00000
    126      -2.8703      0.00000
    127      -2.7838      0.00000
    128      -2.7203      0.00000
    129      -2.6447      0.00000
    130      -2.3701      0.00000
    131      -2.2506      0.00000
    132      -2.1666      0.00000
    133      -2.0912      0.00000
    134      -1.8953      0.00000
    135      -1.8453      0.00000
    136      -1.6585      0.00000
    137      -1.5604      0.00000
    138      -1.5270      0.00000
    139      -1.3811      0.00000
    140      -1.2262      0.00000
    141      -1.1747      0.00000
    142      -1.0535      0.00000
    143      -0.9541      0.00000
    144      -0.7545      0.00000
    145      -0.5624      0.00000
    146      -0.4583      0.00000
    147      -0.4417      0.00000
    148      -0.3478      0.00000
    149      -0.2475      0.00000
    150      -0.1461      0.00000
    151       0.0436      0.00000
    152       0.1582      0.00000
    153       0.2580      0.00000
    154       0.4601      0.00000
    155       0.4642      0.00000
    156       0.5275      0.00000
    157       0.6090      0.00000
    158       0.6500      0.00000
    159       0.7640      0.00000
    160       0.8633      0.00000

 k-point     2 :       0.2000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.4297      2.00000
      2     -25.3202      2.00000
      3     -24.6785      2.00000
      4     -24.5718      2.00000
      5     -24.0646      2.00000
      6     -23.9586      2.00000
      7     -23.4585      2.00000
      8     -23.3525      2.00000
      9     -22.8522      2.00000
     10     -22.7462      2.00000
     11     -22.2459      2.00000
     12     -22.1399      2.00000
     13     -21.6401      2.00000
     14     -21.5341      2.00000
     15     -21.0348      2.00000
     16     -20.9288      2.00000
     17     -20.4298      2.00000
     18     -20.3238      2.00000
     19     -19.8250      2.00000
     20     -19.7190      2.00000
     21     -19.2221      2.00000
     22     -19.1164      2.00000
     23     -18.6353      2.00000
     24     -18.5447      2.00000
     25     -17.0787      2.00000
     26     -17.0656      2.00000
     27     -16.2677      2.00000
     28     -16.2381      2.00000
     29     -15.6349      2.00000
     30     -15.6036      2.00000
     31     -15.0269      2.00000
     32     -14.9954      2.00000
     33     -14.4206      2.00000
     34     -14.3890      2.00000
     35     -13.8143      2.00000
     36     -13.7828      2.00000
     37     -13.2084      2.00000
     38     -13.1769      2.00000
     39     -12.6030      2.00000
     40     -12.5715      2.00000
     41     -11.9979      2.00000
     42     -11.9684      2.00000
     43     -11.9665      2.00000
     44     -11.8035      2.00000
     45     -11.6691      2.00000
     46     -11.4588      2.00000
     47     -11.3930      2.00000
     48     -11.3615      2.00000
     49     -11.1722      2.00000
     50     -11.1542      2.00000
     51     -11.1120      2.00000
     52     -11.0101      2.00000
     53     -10.8652      2.00000
     54     -10.7838      2.00000
     55     -10.7507      2.00000
     56     -10.6898      2.00000
     57     -10.5136      2.00000
     58     -10.4160      2.00000
     59     -10.3500      2.00000
     60     -10.3281      2.00000
     61     -10.2384      2.00000
     62     -10.0839      2.00000
     63     -10.0669      2.00000
     64     -10.0295      2.00000
     65      -9.9039      2.00000
     66      -9.8033      2.00000
     67      -9.7329      2.00000
     68      -9.7087      2.00000
     69      -9.6310      2.00000
     70      -9.4600      2.00000
     71      -9.2975      2.00000
     72      -9.1969      2.00000
     73      -9.1263      2.00000
     74      -9.1021      2.00000
     75      -9.0246      2.00000
     76      -8.8537      2.00000
     77      -8.6914      2.00000
     78      -8.5907      2.00000
     79      -8.5201      2.00000
     80      -8.4958      2.00000
     81      -8.4184      2.00000
     82      -8.2475      2.00000
     83      -8.0856      2.00000
     84      -7.9849      2.00000
     85      -7.9140      2.00000
     86      -7.8896      2.00000
     87      -7.8126      2.00000
     88      -7.6417      2.00000
     89      -7.4803      2.00000
     90      -7.3795      2.00000
     91      -7.3083      2.00000
     92      -7.2838      2.00000
     93      -7.2073      2.00000
     94      -7.0364      2.00000
     95      -6.8748      2.00000
     96      -6.7742      2.00000
     97      -6.7030      2.00000
     98      -6.6785      2.00000
     99      -6.6023      2.00000
    100      -6.4309      2.00000
    101      -6.2621      2.00000
    102      -6.1662      2.00000
    103      -6.0965      2.00000
    104      -6.0735      2.00000
    105      -5.9971      2.00000
    106      -5.8216      2.00000
    107      -5.5933      2.00000
    108      -5.5355      2.00000
    109      -5.4685      2.00000
    110      -5.4672      2.00000
    111      -5.3804      2.00000
    112      -5.1936      2.00000
    113      -4.9031      2.00000
    114      -4.8591      2.00000
    115      -4.6971      2.00000
    116      -4.5976      2.00000
    117      -4.5209      2.00000
    118      -4.1767      2.00000
    119      -4.1346      2.00000
    120      -4.1254      2.00000
    121      -4.0780      1.97828
    122      -3.7573      0.00000
    123      -3.4981      0.00000
    124      -3.2570      0.00000
    125      -3.1034      0.00000
    126      -2.7501      0.00000
    127      -2.6920      0.00000
    128      -2.5912      0.00000
    129      -2.5453      0.00000
    130      -2.2215      0.00000
    131      -2.1488      0.00000
    132      -2.1306      0.00000
    133      -2.0714      0.00000
    134      -1.8741      0.00000
    135      -1.7515      0.00000
    136      -1.7181      0.00000
    137      -1.5638      0.00000
    138      -1.4648      0.00000
    139      -1.4349      0.00000
    140      -1.1643      0.00000
    141      -1.1207      0.00000
    142      -0.9574      0.00000
    143      -0.8585      0.00000
    144      -0.8132      0.00000
    145      -0.5572      0.00000
    146      -0.4702      0.00000
    147      -0.3512      0.00000
    148      -0.2523      0.00000
    149      -0.2375      0.00000
    150      -0.2056      0.00000
    151      -0.0695      0.00000
    152       0.0495      0.00000
    153       0.0998      0.00000
    154       0.2546      0.00000
    155       0.3536      0.00000
    156       0.4006      0.00000
    157       0.4773      0.00000
    158       0.5173      0.00000
    159       0.6551      0.00000
    160       0.6963      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3958      2.00000
      2     -25.3540      2.00000
      3     -24.6457      2.00000
      4     -24.6049      2.00000
      5     -24.0320      2.00000
      6     -23.9915      2.00000
      7     -23.4260      2.00000
      8     -23.3855      2.00000
      9     -22.8196      2.00000
     10     -22.7792      2.00000
     11     -22.2134      2.00000
     12     -22.1729      2.00000
     13     -21.6076      2.00000
     14     -21.5671      2.00000
     15     -21.0023      2.00000
     16     -20.9618      2.00000
     17     -20.3973      2.00000
     18     -20.3568      2.00000
     19     -19.7924      2.00000
     20     -19.7519      2.00000
     21     -19.1897      2.00000
     22     -19.1493      2.00000
     23     -18.6077      2.00000
     24     -18.5731      2.00000
     25     -17.0777      2.00000
     26     -17.0725      2.00000
     27     -16.2590      2.00000
     28     -16.2478      2.00000
     29     -15.6254      2.00000
     30     -15.6133      2.00000
     31     -15.0171      2.00000
     32     -15.0049      2.00000
     33     -14.4107      2.00000
     34     -14.3985      2.00000
     35     -13.8045      2.00000
     36     -13.7922      2.00000
     37     -13.1986      2.00000
     38     -13.1863      2.00000
     39     -12.5932      2.00000
     40     -12.5810      2.00000
     41     -11.9881      2.00000
     42     -11.9759      2.00000
     43     -11.9527      2.00000
     44     -11.8884      2.00000
     45     -11.5088      2.00000
     46     -11.3831      2.00000
     47     -11.3709      2.00000
     48     -11.3542      2.00000
     49     -11.2968      2.00000
     50     -11.2486      2.00000
     51     -11.1210      2.00000
     52     -11.0606      2.00000
     53     -10.7729      2.00000
     54     -10.7600      2.00000
     55     -10.7106      2.00000
     56     -10.5995      2.00000
     57     -10.5062      2.00000
     58     -10.4942      2.00000
     59     -10.4752      2.00000
     60     -10.4151      2.00000
     61     -10.0860      2.00000
     62     -10.0636      2.00000
     63     -10.0422      2.00000
     64      -9.9794      2.00000
     65      -9.8845      2.00000
     66      -9.8740      2.00000
     67      -9.8653      2.00000
     68      -9.8051      2.00000
     69      -9.4789      2.00000
     70      -9.3727      2.00000
     71      -9.2777      2.00000
     72      -9.2672      2.00000
     73      -9.2589      2.00000
     74      -9.1988      2.00000
     75      -8.8725      2.00000
     76      -8.7664      2.00000
     77      -8.6713      2.00000
     78      -8.6610      2.00000
     79      -8.6528      2.00000
     80      -8.5927      2.00000
     81      -8.2663      2.00000
     82      -8.1602      2.00000
     83      -8.0651      2.00000
     84      -8.0549      2.00000
     85      -8.0471      2.00000
     86      -7.9868      2.00000
     87      -7.6605      2.00000
     88      -7.5544      2.00000
     89      -7.4593      2.00000
     90      -7.4492      2.00000
     91      -7.4417      2.00000
     92      -7.3814      2.00000
     93      -7.0552      2.00000
     94      -6.9491      2.00000
     95      -6.8540      2.00000
     96      -6.8439      2.00000
     97      -6.8362      2.00000
     98      -6.7760      2.00000
     99      -6.4502      2.00000
    100      -6.3437      2.00000
    101      -6.2490      2.00000
    102      -6.2376      2.00000
    103      -6.2235      2.00000
    104      -6.1659      2.00000
    105      -5.8451      2.00000
    106      -5.7355      2.00000
    107      -5.6440      2.00000
    108      -5.6255      2.00000
    109      -5.5549      2.00000
    110      -5.5093      2.00000
    111      -5.2307      2.00000
    112      -5.1129      2.00000
    113      -5.0324      2.00000
    114      -5.0041      2.00000
    115      -4.6233      2.00000
    116      -4.5488      2.00000
    117      -4.4611      2.00000
    118      -4.2813      2.00000
    119      -4.1742      2.00000
    120      -4.1634      2.00000
    121      -3.7801      0.00000
    122      -3.6316      0.00000
    123      -3.3240      0.00000
    124      -3.1756      0.00000
    125      -2.8211      0.00000
    126      -2.5696      0.00000
    127      -2.5676      0.00000
    128      -2.4759      0.00000
    129      -2.2606      0.00000
    130      -2.2567      0.00000
    131      -2.0214      0.00000
    132      -1.9678      0.00000
    133      -1.8419      0.00000
    134      -1.8165      0.00000
    135      -1.7627      0.00000
    136      -1.5981      0.00000
    137      -1.3644      0.00000
    138      -1.3333      0.00000
    139      -1.2337      0.00000
    140      -1.2081      0.00000
    141      -1.1711      0.00000
    142      -1.0847      0.00000
    143      -0.9850      0.00000
    144      -0.7971      0.00000
    145      -0.7541      0.00000
    146      -0.6273      0.00000
    147      -0.6012      0.00000
    148      -0.5884      0.00000
    149      -0.3783      0.00000
    150      -0.1743      0.00000
    151      -0.1483      0.00000
    152      -0.0873      0.00000
    153      -0.0211      0.00000
    154       0.0066      0.00000
    155       0.2278      0.00000
    156       0.2922      0.00000
    157       0.4575      0.00000
    158       0.4686      0.00000
    159       0.5848      0.00000
    160       0.5960      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4277      2.00000
      2     -25.3182      2.00000
      3     -24.6768      2.00000
      4     -24.5700      2.00000
      5     -24.0630      2.00000
      6     -23.9569      2.00000
      7     -23.4569      2.00000
      8     -23.3508      2.00000
      9     -22.8506      2.00000
     10     -22.7445      2.00000
     11     -22.2443      2.00000
     12     -22.1382      2.00000
     13     -21.6385      2.00000
     14     -21.5325      2.00000
     15     -21.0332      2.00000
     16     -20.9272      2.00000
     17     -20.4282      2.00000
     18     -20.3222      2.00000
     19     -19.8234      2.00000
     20     -19.7173      2.00000
     21     -19.2205      2.00000
     22     -19.1147      2.00000
     23     -18.6344      2.00000
     24     -18.5438      2.00000
     25     -17.0704      2.00000
     26     -17.0581      2.00000
     27     -16.2650      2.00000
     28     -16.2341      2.00000
     29     -15.6329      2.00000
     30     -15.6012      2.00000
     31     -15.0250      2.00000
     32     -14.9932      2.00000
     33     -14.4187      2.00000
     34     -14.3869      2.00000
     35     -13.8124      2.00000
     36     -13.7806      2.00000
     37     -13.2065      2.00000
     38     -13.1747      2.00000
     39     -12.6012      2.00000
     40     -12.5693      2.00000
     41     -12.0136      2.00000
     42     -11.9961      2.00000
     43     -11.9643      2.00000
     44     -11.8148      2.00000
     45     -11.6469      2.00000
     46     -11.5060      2.00000
     47     -11.3911      2.00000
     48     -11.3593      2.00000
     49     -11.2145      2.00000
     50     -11.1618      2.00000
     51     -11.1388      2.00000
     52     -10.9983      2.00000
     53     -10.8690      2.00000
     54     -10.7825      2.00000
     55     -10.7494      2.00000
     56     -10.7308      2.00000
     57     -10.5025      2.00000
     58     -10.4375      2.00000
     59     -10.4005      2.00000
     60     -10.2944      2.00000
     61     -10.2446      2.00000
     62     -10.1074      2.00000
     63     -10.0861      2.00000
     64     -10.0325      2.00000
     65      -9.8903      2.00000
     66      -9.8259      2.00000
     67      -9.7770      2.00000
     68      -9.6775      2.00000
     69      -9.6371      2.00000
     70      -9.5005      2.00000
     71      -9.2837      2.00000
     72      -9.2194      2.00000
     73      -9.1700      2.00000
     74      -9.0710      2.00000
     75      -9.0308      2.00000
     76      -8.8942      2.00000
     77      -8.6776      2.00000
     78      -8.6132      2.00000
     79      -8.5637      2.00000
     80      -8.4647      2.00000
     81      -8.4246      2.00000
     82      -8.2880      2.00000
     83      -8.0718      2.00000
     84      -8.0074      2.00000
     85      -7.9575      2.00000
     86      -7.8586      2.00000
     87      -7.8188      2.00000
     88      -7.6822      2.00000
     89      -7.4665      2.00000
     90      -7.4021      2.00000
     91      -7.3517      2.00000
     92      -7.2529      2.00000
     93      -7.2135      2.00000
     94      -7.0769      2.00000
     95      -6.8607      2.00000
     96      -6.7968      2.00000
     97      -6.7464      2.00000
     98      -6.6476      2.00000
     99      -6.6084      2.00000
    100      -6.4712      2.00000
    101      -6.2468      2.00000
    102      -6.1888      2.00000
    103      -6.1413      2.00000
    104      -6.0412      2.00000
    105      -6.0028      2.00000
    106      -5.8608      2.00000
    107      -5.5745      2.00000
    108      -5.5516      2.00000
    109      -5.5326      2.00000
    110      -5.4200      2.00000
    111      -5.3851      2.00000
    112      -5.2264      2.00000
    113      -4.9259      2.00000
    114      -4.8666      2.00000
    115      -4.7022      2.00000
    116      -4.5800      2.00000
    117      -4.5243      2.00000
    118      -4.1845      2.00000
    119      -4.1794      2.00000
    120      -4.0803      1.98618
    121      -4.0755      1.96613
    122      -3.7223      0.00000
    123      -3.5982      0.00000
    124      -3.2632      0.00000
    125      -3.1926      0.00000
    126      -2.7979      0.00000
    127      -2.7000      0.00000
    128      -2.5433      0.00000
    129      -2.4553      0.00000
    130      -2.2421      0.00000
    131      -2.2188      0.00000
    132      -2.1071      0.00000
    133      -2.0588      0.00000
    134      -1.7900      0.00000
    135      -1.6355      0.00000
    136      -1.6043      0.00000
    137      -1.5280      0.00000
    138      -1.5239      0.00000
    139      -1.4738      0.00000
    140      -1.1460      0.00000
    141      -1.0013      0.00000
    142      -0.9658      0.00000
    143      -0.9006      0.00000
    144      -0.8684      0.00000
    145      -0.5342      0.00000
    146      -0.3951      0.00000
    147      -0.2933      0.00000
    148      -0.2648      0.00000
    149      -0.2138      0.00000
    150      -0.1688      0.00000
    151       0.0721      0.00000
    152       0.2111      0.00000
    153       0.3125      0.00000
    154       0.3435      0.00000
    155       0.3490      0.00000
    156       0.6516      0.00000
    157       0.6784      0.00000
    158       0.8163      0.00000
    159       0.8368      0.00000
    160       0.9187      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.4171      2.00000
      2     -25.3285      2.00000
      3     -24.6666      2.00000
      4     -24.5802      2.00000
      5     -24.0529      2.00000
      6     -23.9670      2.00000
      7     -23.4468      2.00000
      8     -23.3610      2.00000
      9     -22.8405      2.00000
     10     -22.7547      2.00000
     11     -22.2342      2.00000
     12     -22.1484      2.00000
     13     -21.6284      2.00000
     14     -21.5426      2.00000
     15     -21.0231      2.00000
     16     -20.9373      2.00000
     17     -20.4181      2.00000
     18     -20.3323      2.00000
     19     -19.8132      2.00000
     20     -19.7274      2.00000
     21     -19.2104      2.00000
     22     -19.1248      2.00000
     23     -18.6260      2.00000
     24     -18.5526      2.00000
     25     -17.0734      2.00000
     26     -17.0631      2.00000
     27     -16.2631      2.00000
     28     -16.2385      2.00000
     29     -15.6304      2.00000
     30     -15.6045      2.00000
     31     -15.0224      2.00000
     32     -14.9963      2.00000
     33     -14.4160      2.00000
     34     -14.3900      2.00000
     35     -13.8097      2.00000
     36     -13.7837      2.00000
     37     -13.2039      2.00000
     38     -13.1778      2.00000
     39     -12.5985      2.00000
     40     -12.5724      2.00000
     41     -11.9934      2.00000
     42     -11.9789      2.00000
     43     -11.9674      2.00000
     44     -11.8437      2.00000
     45     -11.7166      2.00000
     46     -11.3884      2.00000
     47     -11.3844      2.00000
     48     -11.3624      2.00000
     49     -11.3513      2.00000
     50     -11.1435      2.00000
     51     -11.0643      2.00000
     52     -11.0222      2.00000
     53     -10.8945      2.00000
     54     -10.7792      2.00000
     55     -10.7519      2.00000
     56     -10.6348      2.00000
     57     -10.5640      2.00000
     58     -10.4919      2.00000
     59     -10.4072      2.00000
     60     -10.2573      2.00000
     61     -10.2572      2.00000
     62     -10.0778      2.00000
     63     -10.0332      2.00000
     64     -10.0159      2.00000
     65      -9.9377      2.00000
     66      -9.8816      2.00000
     67      -9.7981      2.00000
     68      -9.6483      2.00000
     69      -9.6387      2.00000
     70      -9.4092      2.00000
     71      -9.3303      2.00000
     72      -9.2753      2.00000
     73      -9.1918      2.00000
     74      -9.0419      2.00000
     75      -9.0323      2.00000
     76      -8.8030      2.00000
     77      -8.7240      2.00000
     78      -8.6691      2.00000
     79      -8.5856      2.00000
     80      -8.4357      2.00000
     81      -8.4260      2.00000
     82      -8.1968      2.00000
     83      -8.1179      2.00000
     84      -8.0633      2.00000
     85      -7.9799      2.00000
     86      -7.8300      2.00000
     87      -7.8197      2.00000
     88      -7.5911      2.00000
     89      -7.5121      2.00000
     90      -7.4579      2.00000
     91      -7.3745      2.00000
     92      -7.2247      2.00000
     93      -7.2140      2.00000
     94      -6.9858      2.00000
     95      -6.9068      2.00000
     96      -6.8524      2.00000
     97      -6.7693      2.00000
     98      -6.6195      2.00000
     99      -6.6087      2.00000
    100      -6.3794      2.00000
    101      -6.3015      2.00000
    102      -6.2406      2.00000
    103      -6.1599      2.00000
    104      -6.0132      2.00000
    105      -6.0032      2.00000
    106      -5.7650      2.00000
    107      -5.6932      2.00000
    108      -5.5804      2.00000
    109      -5.5090      2.00000
    110      -5.3942      2.00000
    111      -5.3829      2.00000
    112      -5.1340      2.00000
    113      -5.0709      2.00000
    114      -4.8000      2.00000
    115      -4.7303      2.00000
    116      -4.5458      2.00000
    117      -4.4961      2.00000
    118      -4.2425      2.00000
    119      -4.1719      2.00000
    120      -4.0591      1.66140
    121      -4.0152      0.03171
    122      -3.6615      0.00000
    123      -3.5557      0.00000
    124      -3.3167      0.00000
    125      -3.0467      0.00000
    126      -2.8013      0.00000
    127      -2.5421      0.00000
    128      -2.5289      0.00000
    129      -2.2859      0.00000
    130      -2.2808      0.00000
    131      -2.2339      0.00000
    132      -1.9514      0.00000
    133      -1.9128      0.00000
    134      -1.8326      0.00000
    135      -1.6717      0.00000
    136      -1.6271      0.00000
    137      -1.5232      0.00000
    138      -1.4858      0.00000
    139      -1.3250      0.00000
    140      -1.2112      0.00000
    141      -1.0201      0.00000
    142      -0.9036      0.00000
    143      -0.8629      0.00000
    144      -0.7185      0.00000
    145      -0.6037      0.00000
    146      -0.4137      0.00000
    147      -0.2934      0.00000
    148      -0.2600      0.00000
    149      -0.1123      0.00000
    150      -0.0589      0.00000
    151       0.0025      0.00000
    152       0.1261      0.00000
    153       0.1923      0.00000
    154       0.3138      0.00000
    155       0.3625      0.00000
    156       0.4934      0.00000
    157       0.6082      0.00000
    158       0.6188      0.00000
    159       0.6929      0.00000
    160       0.8263      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.3895      2.00000
      2     -25.3556      2.00000
      3     -24.6398      2.00000
      4     -24.6068      2.00000
      5     -24.0264      2.00000
      6     -23.9936      2.00000
      7     -23.4203      2.00000
      8     -23.3875      2.00000
      9     -22.8140      2.00000
     10     -22.7812      2.00000
     11     -22.2077      2.00000
     12     -22.1749      2.00000
     13     -21.6019      2.00000
     14     -21.5691      2.00000
     15     -20.9966      2.00000
     16     -20.9639      2.00000
     17     -20.3916      2.00000
     18     -20.3589      2.00000
     19     -19.7867      2.00000
     20     -19.7540      2.00000
     21     -19.1840      2.00000
     22     -19.1513      2.00000
     23     -18.6036      2.00000
     24     -18.5756      2.00000
     25     -17.0767      2.00000
     26     -17.0725      2.00000
     27     -16.2574      2.00000
     28     -16.2483      2.00000
     29     -15.6232      2.00000
     30     -15.6132      2.00000
     31     -15.0148      2.00000
     32     -15.0047      2.00000
     33     -14.4084      2.00000
     34     -14.3983      2.00000
     35     -13.8022      2.00000
     36     -13.7920      2.00000
     37     -13.1963      2.00000
     38     -13.1862      2.00000
     39     -12.5909      2.00000
     40     -12.5808      2.00000
     41     -11.9858      2.00000
     42     -11.9757      2.00000
     43     -11.9372      2.00000
     44     -11.9014      2.00000
     45     -11.6857      2.00000
     46     -11.5295      2.00000
     47     -11.3808      2.00000
     48     -11.3707      2.00000
     49     -11.2156      2.00000
     50     -11.1088      2.00000
     51     -11.0959      2.00000
     52     -11.0573      2.00000
     53     -10.8543      2.00000
     54     -10.7702      2.00000
     55     -10.7595      2.00000
     56     -10.7367      2.00000
     57     -10.5166      2.00000
     58     -10.4454      2.00000
     59     -10.4133      2.00000
     60     -10.2953      2.00000
     61     -10.2156      2.00000
     62     -10.1065      2.00000
     63     -10.0584      2.00000
     64     -10.0406      2.00000
     65      -9.9054      2.00000
     66      -9.8358      2.00000
     67      -9.7979      2.00000
     68      -9.6777      2.00000
     69      -9.6067      2.00000
     70      -9.4985      2.00000
     71      -9.2990      2.00000
     72      -9.2294      2.00000
     73      -9.1915      2.00000
     74      -9.0713      2.00000
     75      -9.0003      2.00000
     76      -8.8922      2.00000
     77      -8.6928      2.00000
     78      -8.6233      2.00000
     79      -8.5852      2.00000
     80      -8.4650      2.00000
     81      -8.3942      2.00000
     82      -8.2860      2.00000
     83      -8.0870      2.00000
     84      -8.0176      2.00000
     85      -7.9791      2.00000
     86      -7.8588      2.00000
     87      -7.7884      2.00000
     88      -7.6802      2.00000
     89      -7.4816      2.00000
     90      -7.4122      2.00000
     91      -7.3734      2.00000
     92      -7.2530      2.00000
     93      -7.1830      2.00000
     94      -7.0749      2.00000
     95      -6.8763      2.00000
     96      -6.8069      2.00000
     97      -6.7681      2.00000
     98      -6.6477      2.00000
     99      -6.5780      2.00000
    100      -6.4698      2.00000
    101      -6.2660      2.00000
    102      -6.1962      2.00000
    103      -6.1614      2.00000
    104      -6.0424      2.00000
    105      -5.9719      2.00000
    106      -5.8637      2.00000
    107      -5.6223      2.00000
    108      -5.5384      2.00000
    109      -5.5362      2.00000
    110      -5.4338      2.00000
    111      -5.3398      2.00000
    112      -5.2385      2.00000
    113      -4.9684      2.00000
    114      -4.8338      2.00000
    115      -4.7103      2.00000
    116      -4.6248      2.00000
    117      -4.3740      2.00000
    118      -4.3020      2.00000
    119      -4.1432      2.00000
    120      -4.0880      1.99735
    121      -3.8420      0.00000
    122      -3.6557      0.00000
    123      -3.4223      0.00000
    124      -3.3663      0.00000
    125      -2.8379      0.00000
    126      -2.6409      0.00000
    127      -2.5317      0.00000
    128      -2.3575      0.00000
    129      -2.3229      0.00000
    130      -2.1358      0.00000
    131      -2.0385      0.00000
    132      -1.9645      0.00000
    133      -1.7552      0.00000
    134      -1.7377      0.00000
    135      -1.5791      0.00000
    136      -1.5178      0.00000
    137      -1.4864      0.00000
    138      -1.3687      0.00000
    139      -1.1258      0.00000
    140      -1.0653      0.00000
    141      -0.9583      0.00000
    142      -0.9099      0.00000
    143      -0.9073      0.00000
    144      -0.8228      0.00000
    145      -0.7612      0.00000
    146      -0.5342      0.00000
    147      -0.5169      0.00000
    148      -0.3469      0.00000
    149      -0.3291      0.00000
    150      -0.3036      0.00000
    151      -0.1549      0.00000
    152       0.0801      0.00000
    153       0.0885      0.00000
    154       0.1650      0.00000
    155       0.2611      0.00000
    156       0.3023      0.00000
    157       0.4509      0.00000
    158       0.5825      0.00000
    159       0.6939      0.00000
    160       0.7110      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.3907      2.00000
      2     -25.3488      2.00000
      3     -24.6412      2.00000
      4     -24.6004      2.00000
      5     -24.0278      2.00000
      6     -23.9872      2.00000
      7     -23.4217      2.00000
      8     -23.3812      2.00000
      9     -22.8154      2.00000
     10     -22.7748      2.00000
     11     -22.2091      2.00000
     12     -22.1686      2.00000
     13     -21.6033      2.00000
     14     -21.5628      2.00000
     15     -20.9981      2.00000
     16     -20.9575      2.00000
     17     -20.3931      2.00000
     18     -20.3525      2.00000
     19     -19.7882      2.00000
     20     -19.7476      2.00000
     21     -19.1854      2.00000
     22     -19.1450      2.00000
     23     -18.6054      2.00000
     24     -18.5708      2.00000
     25     -17.0566      2.00000
     26     -17.0522      2.00000
     27     -16.2510      2.00000
     28     -16.2386      2.00000
     29     -15.6197      2.00000
     30     -15.6072      2.00000
     31     -15.0120      2.00000
     32     -14.9994      2.00000
     33     -14.4056      2.00000
     34     -14.3931      2.00000
     35     -13.7994      2.00000
     36     -13.7868      2.00000
     37     -13.1935      2.00000
     38     -13.1809      2.00000
     39     -12.5881      2.00000
     40     -12.5755      2.00000
     41     -12.0224      2.00000
     42     -11.9830      2.00000
     43     -11.9705      2.00000
     44     -11.9321      2.00000
     45     -11.5026      2.00000
     46     -11.4763      2.00000
     47     -11.3787      2.00000
     48     -11.3781      2.00000
     49     -11.3655      2.00000
     50     -11.3086      2.00000
     51     -11.1272      2.00000
     52     -11.0589      2.00000
     53     -10.7696      2.00000
     54     -10.7565      2.00000
     55     -10.7379      2.00000
     56     -10.6825      2.00000
     57     -10.5710      2.00000
     58     -10.5558      2.00000
     59     -10.4640      2.00000
     60     -10.3900      2.00000
     61     -10.1126      2.00000
     62     -10.0701      2.00000
     63     -10.0535      2.00000
     64     -10.0493      2.00000
     65      -9.9418      2.00000
     66      -9.9344      2.00000
     67      -9.8527      2.00000
     68      -9.7775      2.00000
     69      -9.5053      2.00000
     70      -9.4458      2.00000
     71      -9.3344      2.00000
     72      -9.3273      2.00000
     73      -9.2463      2.00000
     74      -9.1711      2.00000
     75      -8.8990      2.00000
     76      -8.8395      2.00000
     77      -8.7281      2.00000
     78      -8.7211      2.00000
     79      -8.6402      2.00000
     80      -8.5649      2.00000
     81      -8.2928      2.00000
     82      -8.2333      2.00000
     83      -8.1220      2.00000
     84      -8.1149      2.00000
     85      -8.0344      2.00000
     86      -7.9590      2.00000
     87      -7.6870      2.00000
     88      -7.6276      2.00000
     89      -7.5163      2.00000
     90      -7.5092      2.00000
     91      -7.4290      2.00000
     92      -7.3535      2.00000
     93      -7.0817      2.00000
     94      -7.0223      2.00000
     95      -6.9110      2.00000
     96      -6.9039      2.00000
     97      -6.8232      2.00000
     98      -6.7480      2.00000
     99      -6.4767      2.00000
    100      -6.4162      2.00000
    101      -6.3048      2.00000
    102      -6.2978      2.00000
    103      -6.2089      2.00000
    104      -6.1378      2.00000
    105      -5.8712      2.00000
    106      -5.8037      2.00000
    107      -5.6969      2.00000
    108      -5.6770      2.00000
    109      -5.5361      2.00000
    110      -5.4881      2.00000
    111      -5.2540      2.00000
    112      -5.1660      2.00000
    113      -5.0816      2.00000
    114      -5.0234      2.00000
    115      -4.6268      2.00000
    116      -4.5569      2.00000
    117      -4.4525      2.00000
    118      -4.3141      2.00000
    119      -4.1703      2.00000
    120      -4.1278      2.00000
    121      -3.8229      0.00000
    122      -3.5515      0.00000
    123      -3.5250      0.00000
    124      -3.5134      0.00000
    125      -2.7943      0.00000
    126      -2.6243      0.00000
    127      -2.6024      0.00000
    128      -2.3824      0.00000
    129      -2.3506      0.00000
    130      -2.0879      0.00000
    131      -1.9010      0.00000
    132      -1.8620      0.00000
    133      -1.7353      0.00000
    134      -1.6593      0.00000
    135      -1.6393      0.00000
    136      -1.4790      0.00000
    137      -1.3398      0.00000
    138      -1.2766      0.00000
    139      -1.2547      0.00000
    140      -1.0688      0.00000
    141      -0.9127      0.00000
    142      -0.8721      0.00000
    143      -0.6845      0.00000
    144      -0.6573      0.00000
    145      -0.6493      0.00000
    146      -0.4571      0.00000
    147      -0.4386      0.00000
    148      -0.3255      0.00000
    149      -0.2659      0.00000
    150      -0.0650      0.00000
    151      -0.0612      0.00000
    152      -0.0368      0.00000
    153       0.0589      0.00000
    154       0.1483      0.00000
    155       0.3399      0.00000
    156       0.4764      0.00000
    157       0.5448      0.00000
    158       0.5609      0.00000
    159       0.5792      0.00000
    160       0.7535      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.3863      2.00000
      2     -25.3524      2.00000
      3     -24.6371      2.00000
      4     -24.6040      2.00000
      5     -24.0237      2.00000
      6     -23.9909      2.00000
      7     -23.4176      2.00000
      8     -23.3848      2.00000
      9     -22.8113      2.00000
     10     -22.7785      2.00000
     11     -22.2051      2.00000
     12     -22.1723      2.00000
     13     -21.5993      2.00000
     14     -21.5665      2.00000
     15     -20.9940      2.00000
     16     -20.9612      2.00000
     17     -20.3890      2.00000
     18     -20.3562      2.00000
     19     -19.7841      2.00000
     20     -19.7513      2.00000
     21     -19.1814      2.00000
     22     -19.1486      2.00000
     23     -18.6022      2.00000
     24     -18.5742      2.00000
     25     -17.0639      2.00000
     26     -17.0601      2.00000
     27     -16.2523      2.00000
     28     -16.2426      2.00000
     29     -15.6196      2.00000
     30     -15.6094      2.00000
     31     -15.0116      2.00000
     32     -15.0013      2.00000
     33     -14.4053      2.00000
     34     -14.3950      2.00000
     35     -13.7990      2.00000
     36     -13.7887      2.00000
     37     -13.1931      2.00000
     38     -13.1828      2.00000
     39     -12.5877      2.00000
     40     -12.5774      2.00000
     41     -11.9891      2.00000
     42     -11.9827      2.00000
     43     -11.9724      2.00000
     44     -11.9332      2.00000
     45     -11.6964      2.00000
     46     -11.5640      2.00000
     47     -11.3777      2.00000
     48     -11.3674      2.00000
     49     -11.2707      2.00000
     50     -11.1474      2.00000
     51     -11.1016      2.00000
     52     -11.0502      2.00000
     53     -10.8955      2.00000
     54     -10.7723      2.00000
     55     -10.7681      2.00000
     56     -10.7573      2.00000
     57     -10.5327      2.00000
     58     -10.4639      2.00000
     59     -10.4127      2.00000
     60     -10.3025      2.00000
     61     -10.2604      2.00000
     62     -10.1394      2.00000
     63     -10.0623      2.00000
     64     -10.0449      2.00000
     65      -9.9161      2.00000
     66      -9.8529      2.00000
     67      -9.7965      2.00000
     68      -9.6834      2.00000
     69      -9.6518      2.00000
     70      -9.5310      2.00000
     71      -9.3093      2.00000
     72      -9.2464      2.00000
     73      -9.1900      2.00000
     74      -9.0769      2.00000
     75      -9.0454      2.00000
     76      -8.9246      2.00000
     77      -8.7031      2.00000
     78      -8.6403      2.00000
     79      -8.5837      2.00000
     80      -8.4706      2.00000
     81      -8.4392      2.00000
     82      -8.3184      2.00000
     83      -8.0972      2.00000
     84      -8.0346      2.00000
     85      -7.9777      2.00000
     86      -7.8644      2.00000
     87      -7.8335      2.00000
     88      -7.7126      2.00000
     89      -7.4918      2.00000
     90      -7.4292      2.00000
     91      -7.3720      2.00000
     92      -7.2586      2.00000
     93      -7.2282      2.00000
     94      -7.1073      2.00000
     95      -6.8863      2.00000
     96      -6.8238      2.00000
     97      -6.7666      2.00000
     98      -6.6533      2.00000
     99      -6.6230      2.00000
    100      -6.5022      2.00000
    101      -6.2766      2.00000
    102      -6.2133      2.00000
    103      -6.1581      2.00000
    104      -6.0472      2.00000
    105      -6.0161      2.00000
    106      -5.8952      2.00000
    107      -5.6404      2.00000
    108      -5.5592      2.00000
    109      -5.5205      2.00000
    110      -5.4323      2.00000
    111      -5.3796      2.00000
    112      -5.2659      2.00000
    113      -4.9896      2.00000
    114      -4.8545      2.00000
    115      -4.7024      2.00000
    116      -4.6222      2.00000
    117      -4.3830      2.00000
    118      -4.3206      2.00000
    119      -4.1367      2.00000
    120      -4.0741      1.95675
    121      -3.9086      0.00000
    122      -3.6969      0.00000
    123      -3.4646      0.00000
    124      -3.4541      0.00000
    125      -2.8599      0.00000
    126      -2.6944      0.00000
    127      -2.5628      0.00000
    128      -2.3603      0.00000
    129      -2.2790      0.00000
    130      -2.1385      0.00000
    131      -2.0320      0.00000
    132      -1.7702      0.00000
    133      -1.6705      0.00000
    134      -1.5956      0.00000
    135      -1.5637      0.00000
    136      -1.4843      0.00000
    137      -1.4136      0.00000
    138      -1.1949      0.00000
    139      -1.1573      0.00000
    140      -0.9962      0.00000
    141      -0.9557      0.00000
    142      -0.8065      0.00000
    143      -0.7835      0.00000
    144      -0.5895      0.00000
    145      -0.5506      0.00000
    146      -0.3807      0.00000
    147      -0.3501      0.00000
    148      -0.3263      0.00000
    149      -0.1994      0.00000
    150      -0.1508      0.00000
    151       0.0556      0.00000
    152       0.1535      0.00000
    153       0.2126      0.00000
    154       0.2258      0.00000
    155       0.2572      0.00000
    156       0.4064      0.00000
    157       0.6003      0.00000
    158       0.6614      0.00000
    159       0.7728      0.00000
    160       0.8299      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.3752      2.00000
      2     -25.3623      2.00000
      3     -24.6265      2.00000
      4     -24.6139      2.00000
      5     -24.0133      2.00000
      6     -24.0007      2.00000
      7     -23.4072      2.00000
      8     -23.3947      2.00000
      9     -22.8009      2.00000
     10     -22.7883      2.00000
     11     -22.1946      2.00000
     12     -22.1821      2.00000
     13     -21.5888      2.00000
     14     -21.5763      2.00000
     15     -20.9835      2.00000
     16     -20.9710      2.00000
     17     -20.3785      2.00000
     18     -20.3660      2.00000
     19     -19.7737      2.00000
     20     -19.7611      2.00000
     21     -19.1709      2.00000
     22     -19.1584      2.00000
     23     -18.5936      2.00000
     24     -18.5829      2.00000
     25     -17.0748      2.00000
     26     -17.0732      2.00000
     27     -16.2537      2.00000
     28     -16.2502      2.00000
     29     -15.6183      2.00000
     30     -15.6144      2.00000
     31     -15.0097      2.00000
     32     -15.0057      2.00000
     33     -14.4033      2.00000
     34     -14.3993      2.00000
     35     -13.7971      2.00000
     36     -13.7930      2.00000
     37     -13.1912      2.00000
     38     -13.1872      2.00000
     39     -12.5858      2.00000
     40     -12.5818      2.00000
     41     -11.9807      2.00000
     42     -11.9767      2.00000
     43     -11.9306      2.00000
     44     -11.9259      2.00000
     45     -11.8053      2.00000
     46     -11.7284      2.00000
     47     -11.3757      2.00000
     48     -11.3717      2.00000
     49     -11.1531      2.00000
     50     -11.1177      2.00000
     51     -11.0295      2.00000
     52     -10.9979      2.00000
     53     -10.9624      2.00000
     54     -10.9183      2.00000
     55     -10.7642      2.00000
     56     -10.7600      2.00000
     57     -10.5041      2.00000
     58     -10.4746      2.00000
     59     -10.3206      2.00000
     60     -10.2856      2.00000
     61     -10.2657      2.00000
     62     -10.2152      2.00000
     63     -10.0473      2.00000
     64     -10.0402      2.00000
     65      -9.8943      2.00000
     66      -9.8644      2.00000
     67      -9.7100      2.00000
     68      -9.6759      2.00000
     69      -9.6483      2.00000
     70      -9.5979      2.00000
     71      -9.2878      2.00000
     72      -9.2579      2.00000
     73      -9.1036      2.00000
     74      -9.0695      2.00000
     75      -9.0420      2.00000
     76      -8.9915      2.00000
     77      -8.6817      2.00000
     78      -8.6517      2.00000
     79      -8.4974      2.00000
     80      -8.4633      2.00000
     81      -8.4357      2.00000
     82      -8.3852      2.00000
     83      -8.0759      2.00000
     84      -8.0460      2.00000
     85      -7.8917      2.00000
     86      -7.8576      2.00000
     87      -7.8294      2.00000
     88      -7.7790      2.00000
     89      -7.4706      2.00000
     90      -7.4407      2.00000
     91      -7.2863      2.00000
     92      -7.2522      2.00000
     93      -7.2237      2.00000
     94      -7.1732      2.00000
     95      -6.8653      2.00000
     96      -6.8354      2.00000
     97      -6.6812      2.00000
     98      -6.6471      2.00000
     99      -6.6184      2.00000
    100      -6.5679      2.00000
    101      -6.2556      2.00000
    102      -6.2255      2.00000
    103      -6.0739      2.00000
    104      -6.0399      2.00000
    105      -6.0127      2.00000
    106      -5.9625      2.00000
    107      -5.6062      2.00000
    108      -5.5732      2.00000
    109      -5.4327      2.00000
    110      -5.3983      2.00000
    111      -5.3959      2.00000
    112      -5.3535      2.00000
    113      -4.8318      2.00000
    114      -4.7773      2.00000
    115      -4.7531      2.00000
    116      -4.7162      2.00000
    117      -4.3265      2.00000
    118      -4.3163      2.00000
    119      -4.0615      1.74076
    120      -4.0274      0.20102
    121      -3.9929      0.00020
    122      -3.9091      0.00000
    123      -3.3887      0.00000
    124      -3.3779      0.00000
    125      -2.9208      0.00000
    126      -2.8524      0.00000
    127      -2.4862      0.00000
    128      -2.4153      0.00000
    129      -2.1963      0.00000
    130      -2.1241      0.00000
    131      -1.9451      0.00000
    132      -1.7920      0.00000
    133      -1.7408      0.00000
    134      -1.6507      0.00000
    135      -1.4855      0.00000
    136      -1.4513      0.00000
    137      -1.1836      0.00000
    138      -1.1044      0.00000
    139      -0.9649      0.00000
    140      -0.8721      0.00000
    141      -0.8323      0.00000
    142      -0.8235      0.00000
    143      -0.5742      0.00000
    144      -0.5511      0.00000
    145      -0.4908      0.00000
    146      -0.4021      0.00000
    147      -0.2615      0.00000
    148      -0.2215      0.00000
    149      -0.0790      0.00000
    150       0.0296      0.00000
    151       0.0336      0.00000
    152       0.0718      0.00000
    153       0.1131      0.00000
    154       0.3446      0.00000
    155       0.3743      0.00000
    156       0.3844      0.00000
    157       0.4622      0.00000
    158       0.5592      0.00000
    159       0.6376      0.00000
    160       0.7186      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
 10.501  13.971   0.000  -0.001   0.003  -0.000   0.008  -0.012
 13.971  18.587   0.000  -0.002   0.003  -0.000   0.011  -0.015
  0.000   0.000  -4.577  -0.000  -0.000   8.952   0.000   0.000
 -0.001  -0.002  -0.000  -4.592   0.017   0.000   8.975  -0.027
  0.003   0.003  -0.000   0.017  -4.593   0.000  -0.027   8.976
 -0.000  -0.000   8.952   0.000   0.000 -19.658  -0.000  -0.000
  0.008   0.011   0.000   8.975  -0.027  -0.000 -19.692   0.041
 -0.012  -0.015   0.000  -0.027   8.976  -0.000   0.041 -19.694
 total augmentation occupancy for first ion, spin component:           1
  8.616  -3.872   0.000  -0.803   0.876   0.000  -0.151   0.162
 -3.872   1.859   0.000   0.490  -0.546   0.000   0.092  -0.098
  0.000   0.000   1.202   0.000   0.000   0.073   0.000   0.000
 -0.803   0.490   0.000   1.733  -0.544   0.000   0.155  -0.087
  0.876  -0.546   0.000  -0.544   1.809   0.000  -0.087   0.164
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.151   0.092   0.000   0.155  -0.087   0.000   0.016  -0.013
  0.162  -0.098   0.000  -0.087   0.164   0.000  -0.013   0.018


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


    CHARGE:  cpu time      4.6369: real time      4.6712
    FORLOC:  cpu time      0.4381: real time      0.4400
    FORNL :  cpu time     16.8759: real time     17.0265
    STRESS:  cpu time     81.4149: real time     82.1557
    FORCOR:  cpu time      1.4128: real time      1.4205
    FORHAR:  cpu time      0.7173: real time      0.7213
    MIXING:  cpu time      0.0512: real time      0.0515
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -4.71254

 E6    (eV) :    -3.5226
 E8    (eV) :    -1.1899
 % E8        : 25.25
    FORVDW:  cpu time      0.5910: real time      0.5940

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   121.69845   121.69845   121.69845
  Ewald  342977.01754339331.90920************     0.00000     0.00000 -3641.47971
  Hartree344377.84921343397.08982************     0.00000    -0.00000 -1047.70479
  E(xc)    -920.85758  -939.04489  -922.88504     0.00000    -0.00000   -17.63084
  Local  ************************682713.08620     0.00000    -0.00000  4274.77369
  n-local  -401.57504  -332.44863  -394.59073    -0.24904    -0.50562    64.25682
  augment    13.34258    13.81845    13.37388     0.00000    -0.00000     0.58307
  Kinetic  3817.04299  4195.40337  3856.92704    -0.04747     2.14893   364.57392
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.62831    -5.91082    -5.32732    -0.00000     0.00000    -0.38223
  -------------------------------------------------------------------------------------
  Total       2.73041    -0.14753     2.58766     0.00000     0.00000    -3.01006
  in kB       2.07599    -0.11217     1.96746     0.00000     0.00000    -2.28862
  external pressure =        1.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2107.23
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -80.067360697  0.000000000 75.775836634     0.000000000  0.000000000  0.013196819

  length of vectors
     5.846349083  4.756604528110.239555816     0.248841019  0.210234001  0.013196819


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.160E-12 -.165E+04   -.105E+03 0.276E-14 0.166E+04   0.340E+01 0.222E-19 -.241E+01   -.176E-03 0.865E-14 -.660E-02
   0.973E+02 0.316E-13 -.110E+04   -.102E+03 0.274E-14 0.111E+04   0.466E+01 0.545E-18 -.434E+01   0.180E-04 0.827E-14 -.103E-01
   0.973E+02 0.680E-12 -.138E+04   -.102E+03 -.373E-15 0.139E+04   0.462E+01 0.121E-17 -.428E+01   0.147E-03 0.567E-14 -.110E-01
   0.973E+02 -.329E-13 0.173E+02   -.102E+03 0.273E-14 -.126E+02   0.466E+01 -.128E-17 -.434E+01   -.167E-04 0.972E-14 -.982E-02
   0.973E+02 -.168E-13 0.297E+03   -.102E+03 0.117E-14 -.293E+03   0.466E+01 0.118E-17 -.434E+01   -.174E-05 0.753E-14 -.856E-02
   0.973E+02 0.298E-14 0.577E+03   -.102E+03 0.107E-14 -.573E+03   0.466E+01 0.991E-18 -.434E+01   -.831E-05 -.792E-15 -.800E-02
   0.973E+02 0.332E-12 -.263E+03   -.102E+03 0.111E-14 0.267E+03   0.466E+01 -.682E-18 -.434E+01   -.320E-04 0.386E-14 -.115E-01
   0.973E+02 0.637E-12 0.577E+03   -.102E+03 0.394E-14 -.573E+03   0.466E+01 0.114E-17 -.434E+01   -.831E-05 0.187E-14 -.800E-02
   0.973E+02 0.224E-13 0.857E+03   -.102E+03 0.144E-14 -.852E+03   0.466E+01 0.113E-17 -.434E+01   0.802E-04 0.127E-14 -.809E-02
   0.973E+02 -.806E-13 -.263E+03   -.102E+03 0.399E-14 0.267E+03   0.466E+01 0.520E-18 -.434E+01   -.320E-04 0.262E-14 -.115E-01
   0.973E+02 -.551E-13 0.297E+03   -.102E+03 0.205E-14 -.293E+03   0.466E+01 0.107E-17 -.434E+01   -.174E-05 0.471E-14 -.856E-02
   0.973E+02 0.183E-12 0.857E+03   -.102E+03 0.233E-14 -.852E+03   0.466E+01 0.104E-17 -.434E+01   0.802E-04 0.348E-14 -.809E-02
   0.973E+02 0.703E-12 -.543E+03   -.102E+03 0.183E-14 0.547E+03   0.466E+01 -.434E-18 -.434E+01   -.158E-04 0.699E-14 -.123E-01
   0.973E+02 -.371E-13 -.138E+04   -.102E+03 0.358E-14 0.139E+04   0.462E+01 -.881E-18 -.428E+01   0.147E-03 0.880E-14 -.110E-01
   0.970E+02 0.776E-12 0.141E+04   -.102E+03 0.115E-14 -.141E+04   0.414E+01 -.132E-16 -.428E+01   0.318E-02 -.561E-14 -.605E-02
   0.973E+02 0.930E-13 -.823E+03   -.102E+03 0.166E-14 0.827E+03   0.466E+01 0.146E-18 -.434E+01   -.151E-04 0.712E-14 -.114E-01
   0.973E+02 -.559E-13 -.543E+03   -.102E+03 0.333E-15 0.547E+03   0.466E+01 0.717E-18 -.434E+01   -.158E-04 0.595E-14 -.123E-01
   0.973E+02 -.573E-13 -.823E+03   -.102E+03 0.246E-14 0.827E+03   0.466E+01 -.361E-18 -.434E+01   -.151E-04 0.955E-14 -.114E-01
   0.970E+02 0.710E-13 0.141E+04   -.102E+03 0.211E-14 -.141E+04   0.414E+01 -.116E-16 -.428E+01   0.318E-02 -.792E-14 -.605E-02
   0.973E+02 -.503E-13 0.114E+04   -.102E+03 -.373E-16 -.113E+04   0.467E+01 -.510E-18 -.434E+01   0.204E-03 -.524E-14 -.852E-02
   0.973E+02 0.353E-12 0.173E+02   -.102E+03 0.935E-15 -.126E+02   0.466E+01 0.165E-17 -.434E+01   -.167E-04 0.118E-13 -.982E-02
   0.973E+02 0.452E-12 0.114E+04   -.102E+03 0.958E-15 -.113E+04   0.467E+01 0.125E-17 -.434E+01   0.204E-03 -.275E-14 -.852E-02
   0.973E+02 0.135E-11 -.110E+04   -.102E+03 0.113E-14 0.111E+04   0.466E+01 -.405E-18 -.434E+01   0.180E-04 0.472E-14 -.103E-01
   0.100E+03 0.458E-13 -.165E+04   -.105E+03 0.236E-14 0.166E+04   0.340E+01 0.195E-18 -.241E+01   -.176E-03 0.617E-14 -.660E-02
   0.238E+02 0.179E-12 -.832E+02   -.280E+02 0.337E-15 0.872E+02   0.438E+01 -.992E-20 -.412E+01   0.141E-04 0.159E-14 -.297E-02
   0.238E+02 0.120E-13 -.223E+03   -.280E+02 0.351E-15 0.227E+03   0.438E+01 -.611E-19 -.412E+01   -.105E-04 0.145E-14 -.274E-02
   0.238E+02 0.329E-13 -.153E+03   -.280E+02 0.233E-15 0.157E+03   0.438E+01 -.618E-19 -.412E+01   0.115E-04 0.103E-14 -.306E-02
   0.238E+02 -.155E-12 -.132E+02   -.280E+02 0.325E-15 0.173E+02   0.438E+01 0.654E-19 -.412E+01   0.442E-06 0.224E-14 -.256E-02
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   0.238E+02 -.598E-14 -.832E+02   -.280E+02 0.189E-15 0.872E+02   0.438E+01 -.514E-19 -.412E+01   0.141E-04 0.112E-14 -.297E-02
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   0.238E+02 0.896E-14 -.132E+02   -.280E+02 0.309E-15 0.173E+02   0.438E+01 -.821E-19 -.412E+01   0.442E-06 0.165E-14 -.256E-02
   0.238E+02 -.164E-13 0.127E+03   -.280E+02 0.353E-15 -.123E+03   0.438E+01 -.735E-19 -.412E+01   -.100E-04 -.844E-16 -.200E-02
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   0.318E+02 0.000E+00 -.429E+03   -.356E+02 0.415E-15 0.433E+03   0.433E+01 0.101E-18 -.405E+01   -.244E-03 0.549E-15 -.110E-02
   0.239E+02 0.209E-13 0.336E+03   -.281E+02 0.132E-15 -.332E+03   0.439E+01 -.199E-18 -.412E+01   0.486E-03 0.279E-15 -.192E-02
   0.238E+02 0.299E-12 -.223E+03   -.280E+02 0.299E-15 0.227E+03   0.438E+01 -.734E-19 -.412E+01   -.105E-04 0.875E-15 -.274E-02
   0.238E+02 0.179E-13 -.293E+03   -.280E+02 0.316E-15 0.297E+03   0.438E+01 0.542E-19 -.412E+01   -.226E-04 0.128E-14 -.254E-02
   0.237E+02 0.203E-12 -.363E+03   -.279E+02 0.106E-15 0.367E+03   0.439E+01 -.170E-19 -.412E+01   0.946E-04 -.102E-15 -.278E-02
   0.238E+02 0.747E-15 0.127E+03   -.280E+02 0.407E-15 -.123E+03   0.438E+01 0.995E-19 -.412E+01   -.100E-04 0.573E-15 -.200E-02
   0.238E+02 -.138E-13 0.197E+03   -.280E+02 0.287E-15 -.193E+03   0.438E+01 0.743E-19 -.412E+01   -.360E-04 0.305E-15 -.195E-02
   0.318E+02 0.538E-13 -.429E+03   -.356E+02 0.464E-15 0.433E+03   0.433E+01 -.544E-19 -.405E+01   -.244E-03 0.962E-16 -.110E-02
   0.238E+02 -.224E-13 0.568E+02   -.280E+02 0.203E-15 -.527E+02   0.438E+01 0.724E-19 -.412E+01   -.103E-04 0.354E-15 -.218E-02
   0.238E+02 0.233E-12 0.197E+03   -.280E+02 0.312E-15 -.193E+03   0.438E+01 -.877E-19 -.412E+01   -.360E-04 0.901E-15 -.195E-02
   0.238E+02 0.306E-13 0.267E+03   -.280E+02 0.199E-15 -.263E+03   0.438E+01 0.800E-19 -.412E+01   -.698E-04 -.847E-15 -.199E-02
   0.238E+02 0.207E-12 0.267E+03   -.280E+02 0.351E-15 -.263E+03   0.438E+01 0.672E-19 -.412E+01   -.698E-04 -.298E-15 -.199E-02
   0.239E+02 -.896E-14 0.336E+03   -.281E+02 0.105E-15 -.332E+03   0.439E+01 -.212E-18 -.412E+01   0.486E-03 -.202E-15 -.192E-02
   0.237E+02 0.359E-13 -.363E+03   -.279E+02 0.161E-15 0.367E+03   0.439E+01 0.304E-19 -.412E+01   0.946E-04 0.479E-15 -.278E-02
   -.102E+03 -.477E-12 -.142E+04   0.130E+03 -.885E-15 0.140E+04   -.273E+02 0.148E-17 0.263E+02   0.147E-04 0.761E-14 -.133E-01
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   -.102E+03 0.109E-11 -.107E+04   0.130E+03 -.284E-14 0.105E+04   -.273E+02 0.304E-17 0.262E+02   -.272E-04 0.230E-14 -.131E-01
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   -.102E+03 -.239E-12 -.211E+02   0.130E+03 -.271E-14 -.461E+01   -.273E+02 0.147E-17 0.262E+02   0.618E-05 -.986E-14 -.138E-01
   -.102E+03 0.138E-12 -.371E+03   0.130E+03 -.210E-14 0.345E+03   -.273E+02 0.639E-18 0.262E+02   0.118E-05 -.155E-14 -.153E-01
   -.102E+03 -.446E-13 -.721E+03   0.130E+03 -.273E-14 0.695E+03   -.273E+02 0.164E-17 0.262E+02   0.787E-05 0.296E-14 -.148E-01
   -.103E+03 0.498E-12 -.177E+04   0.130E+03 -.181E-14 0.174E+04   -.269E+02 -.498E-18 0.268E+02   0.104E-02 0.314E-14 -.115E-01
 -----------------------------------------------------------------------------------------------
   0.462E+03 0.142E-10 -.418E+03   0.853E-12 0.102E-13 -.455E-12   -.444E+03 -.148E-16 0.438E+03   0.521E-02 0.735E-13 -.540E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -58.14124      0.00000     55.02493        -1.047071     -0.000000      0.786114
    -51.97315      0.00000     49.18745        -0.016325     -0.000000      0.085690
    -52.13402      2.37830     52.10619        -0.053253      0.000000      0.112005
    -39.63697      0.00000     37.51247        -0.015093      0.000000      0.085064
    -33.62975      2.37830     34.59372        -0.015016      0.000000      0.085064
    -33.46887      0.00000     31.67498        -0.015055     -0.000000      0.085157
    -39.79784      2.37830     40.43121        -0.015208      0.000000      0.085139
    -30.54570      2.37830     31.67498        -0.015055      0.000000      0.085157
    -30.38483      0.00000     28.75623        -0.015248      0.000000      0.085688
    -42.72101      0.00000     40.43121        -0.015208     -0.000000      0.085139
    -36.55292      0.00000     34.59372        -0.015016      0.000000      0.085064
    -27.46165      2.37830     28.75623        -0.015248      0.000000      0.085688
    -42.88188      2.37830     43.34996        -0.015233     -0.000000      0.085136
    -55.05720      0.00000     52.10619        -0.053253      0.000000      0.112005
    -21.29356      2.37830     22.91874        -0.969170     -0.000000      0.937617
    -45.96593      2.37830     46.26870        -0.015178      0.000000      0.084969
    -45.80506      0.00000     43.34996        -0.015233      0.000000      0.085136
    -48.88910      0.00000     46.26870        -0.015178      0.000000      0.084969
    -24.21674      0.00000     22.91874        -0.969170      0.000000      0.937617
    -27.30078      0.00000     25.83749        -0.033414      0.000000      0.098224
    -36.71379      2.37830     37.51247        -0.015093      0.000000      0.085064
    -24.37761      2.37830     25.83749        -0.033414      0.000000      0.098224
    -49.04998      2.37830     49.18745        -0.016325     -0.000000      0.085690
    -55.21807      2.37830     55.02493        -1.047071      0.000000      0.786114
    -40.59127      2.37830     41.18211        -0.097649      0.000000     -0.315063
    -49.68253      0.00000     47.01960        -0.097594      0.000000     -0.315110
    -43.67531      2.37830     44.10086        -0.097602      0.000000     -0.315114
    -37.50722      2.37830     38.26337        -0.097716      0.000000     -0.314957
    -46.59849      0.00000     44.10086        -0.097602      0.000000     -0.315114
    -43.51444      0.00000     41.18211        -0.097649      0.000000     -0.315063
    -49.84340      2.37830     49.93835        -0.096741     -0.000000     -0.315349
    -40.43039      0.00000     38.26337        -0.097716     -0.000000     -0.314957
    -34.26230      0.00000     32.42588        -0.097732      0.000000     -0.314801
    -34.42317      2.37830     35.34462        -0.097737      0.000000     -0.314860
    -58.93467      0.00000     55.77584         0.253659      0.000000     -0.490736
    -22.08699      2.37830     23.66965        -0.131166      0.000000     -0.361140
    -46.75936      2.37830     47.01960        -0.097594      0.000000     -0.315110
    -52.76658      0.00000     49.93835        -0.096741     -0.000000     -0.315349
    -52.92745      2.37830     52.85709        -0.081970     -0.000000     -0.324592
    -31.33913      2.37830     32.42588        -0.097732      0.000000     -0.314801
    -31.17826      0.00000     29.50714        -0.097774     -0.000000     -0.314750
    -56.01150      2.37830     55.77584         0.253659     -0.000000     -0.490736
    -37.34635      0.00000     35.34462        -0.097737      0.000000     -0.314860
    -28.25508      2.37830     29.50714        -0.097774      0.000000     -0.314750
    -28.09421      0.00000     26.58839        -0.098201      0.000000     -0.313625
    -25.17104      2.37830     26.58839        -0.098201      0.000000     -0.313625
    -25.01016      0.00000     23.66965        -0.131166      0.000000     -0.361140
    -55.85063      0.00000     52.85709        -0.081970     -0.000000     -0.324592
    -51.29157      2.37830     51.30889         0.139618     -0.000000      0.210685
    -51.13069      0.00000     48.39014         0.113582     -0.000000      0.229163
    -48.20752      2.37830     48.39014         0.113582      0.000000      0.229163
    -54.21474      0.00000     51.30889         0.139618     -0.000000      0.210685
    -45.12347      2.37830     45.47140         0.112793     -0.000000      0.230034
    -35.87134      2.37830     36.71517         0.112789      0.000000      0.229840
    -42.03943      2.37830     42.55266         0.112817      0.000000      0.230064
    -23.37428      0.00000     22.12144         1.137186     -0.000000     -0.663541
    -20.45111      2.37830     22.12144         1.137186     -0.000000     -0.663541
    -26.45833      0.00000     25.04019         0.131328      0.000000      0.223241
    -23.53515      2.37830     25.04019         0.131328     -0.000000      0.223241
    -29.54237      0.00000     27.95893         0.113191     -0.000000      0.230367
    -26.61920      2.37830     27.95893         0.113191     -0.000000      0.230367
    -32.62642      0.00000     30.87768         0.112912      0.000000      0.229941
    -29.70324      2.37830     30.87768         0.112912      0.000000      0.229941
    -35.71046      0.00000     33.79642         0.112882     -0.000000      0.229837
    -32.78729      2.37830     33.79642         0.112882     -0.000000      0.229837
    -38.79451      0.00000     36.71517         0.112789     -0.000000      0.229840
    -57.29879      0.00000     54.22763         0.751599     -0.000000     -0.215323
    -41.87856      0.00000     39.63391         0.112790      0.000000      0.229926
    -38.95538      2.37830     39.63391         0.112790      0.000000      0.229926
    -44.96260      0.00000     42.55266         0.112817      0.000000      0.230064
    -48.04665      0.00000     45.47140         0.112793     -0.000000      0.230034
    -54.37561      2.37830     54.22763         0.751599     -0.000000     -0.215323
 -----------------------------------------------------------------------------------
    total drift:                               17.977552      0.000000     18.995459


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -481.01967252 eV

  energy  without entropy=     -481.01592771  energy(sigma->0) =     -481.01780012
 


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


    POTLOK:  cpu time      1.1890: real time      1.1970


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


 writing wavefunctions
     LOOP+:  cpu time   1324.4883: real time   1336.4270
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   525156. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      93093. kBytes
   fftplans  :      77728. kBytes
   grid      :     137357. kBytes
   one-center:         55. kBytes
   wavefun   :     186923. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1407.249
                            User time (sec):     1344.291
                          System time (sec):       62.958
                         Elapsed time (sec):     1420.183
  
                   Maximum memory used (kb):      960904.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       369146
                          Major page faults:          112
                 Voluntary context switches:         1342
