 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  17:16:07
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.726-  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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000 -0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000 -0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000 -0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.034209  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 =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  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      9.1132: real time      9.2045
 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      0.0030: real time      0.0030


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




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


    POTLOK:  cpu time      1.1901: real time      1.1969
    SETDIJ:  cpu time      0.0175: real time      0.0177
     EDDAV:  cpu time     94.6724: real time     95.4801
 BZINTS: Fermi energy:   -4.038187;  240.000000 electrons
         Band energy:-0.285190E+04;  BLOECHL correction:   -0.012716
       DOS:  cpu time      0.0173: real time      0.0173
    CHARGE:  cpu time      4.6569: real time      4.6896
    MIXING:  cpu time      0.0434: real time      0.0439
    --------------------------------------------
      LOOP:  cpu time    100.5978: real time    101.4456

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.4763092E+03  (-0.4920675E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0619513 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) = 0.59578E-02    rms(broyden)= 0.59577E-02
  rms(prec ) = 0.77895E-02
  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 =         0.00000000
  eigenvalues    EBANDS =     -2851.90184884
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30915656 eV

  energy without entropy =     -476.30915656  energy(sigma->0) =     -476.30915656


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




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


    POTLOK:  cpu time      1.1645: real time      1.1714
    SETDIJ:  cpu time      0.0144: real time      0.0144
     EDDAV:  cpu time    102.6924: real time    103.5628
 BZINTS: Fermi energy:   -4.061725;  240.000000 electrons
         Band energy:-0.285196E+04;  BLOECHL correction:   -0.004992
       DOS:  cpu time      0.0167: real time      0.0167
    CHARGE:  cpu time      4.6174: real time      4.6527
    MIXING:  cpu time      0.0432: real time      0.0435
    --------------------------------------------
      LOOP:  cpu time    108.5485: real time    109.4615

 eigenvalue-minimisations  :  3896
 total energy-change (2. order) : 0.1028327E-02  (-0.6954118E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0763658 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.870274      0.000000     -0.823629 electrons x Angstroem
 Tr[quadrupol]     -1594.175920

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094166 eV
 added-field ion interaction         27.317063 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82366E-01    rms(broyden)= 0.82366E-01
  rms(prec ) = 0.10918E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0653
  0.0653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.92134309
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.11895005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.20358215
  PAW double counting   =     21636.45379698   -21686.35938720
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2851.96018640
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30812823 eV

  energy without entropy =     -476.30812823  energy(sigma->0) =     -476.30812823


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




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


    POTLOK:  cpu time      1.1751: real time      1.1815
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time    102.7424: real time    103.6297
 BZINTS: Fermi energy:   -4.039108;  240.000000 electrons
         Band energy:-0.285188E+04;  BLOECHL correction:   -0.012428
       DOS:  cpu time      0.0165: real time      0.0166
    CHARGE:  cpu time      4.6541: real time      4.6882
    MIXING:  cpu time      0.0435: real time      0.0437
    --------------------------------------------
      LOOP:  cpu time    108.6397: real time    109.5677

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) :-0.3829454E-03  (-0.4796001E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628308 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.876131      0.000000     -0.829171 electrons x Angstroem
 Tr[quadrupol]     -1594.207550

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095438 eV
 added-field ion interaction         27.500894 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13699E-02    rms(broyden)= 0.13589E-02
  rms(prec ) = 0.18633E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3695
  0.6743  0.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.10390335
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.39198360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21420456
  PAW double counting   =     21637.10452635   -21687.01102872
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2851.87980631
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30851118 eV

  energy without entropy =     -476.30851118  energy(sigma->0) =     -476.30851118


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




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


    POTLOK:  cpu time      1.1777: real time      1.1851
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     89.4357: real time     90.2255
 BZINTS: Fermi energy:   -4.039923;  240.000000 electrons
         Band energy:-0.285187E+04;  BLOECHL correction:   -0.012131
       DOS:  cpu time      0.0169: real time      0.0169
    CHARGE:  cpu time      4.6316: real time      4.6707
    MIXING:  cpu time      0.0446: real time      0.0449
    --------------------------------------------
      LOOP:  cpu time     95.3138: real time     96.1505

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.3646455E-03  (-0.5702273E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0631356 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.875801      0.000000     -0.828859 electrons x Angstroem
 Tr[quadrupol]     -1594.206235

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095366 eV
 added-field ion interaction         27.490550 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11722E-02    rms(broyden)= 0.11718E-02
  rms(prec ) = 0.15129E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5180
  0.0644  0.7447  0.7447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.09363038
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.38780662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21424059
  PAW double counting   =     21637.09022105   -21686.99673909
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2851.87336603
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30814653 eV

  energy without entropy =     -476.30814653  energy(sigma->0) =     -476.30814653


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




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


    POTLOK:  cpu time      1.1798: real time      1.1882
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     70.2911: real time     70.9153
 BZINTS: Fermi energy:   -4.039678;  240.000000 electrons
         Band energy:-0.285187E+04;  BLOECHL correction:   -0.012252
       DOS:  cpu time      0.0169: real time      0.0169
    CHARGE:  cpu time      4.6255: real time      4.6576
    MIXING:  cpu time      0.0455: real time      0.0457
    --------------------------------------------
      LOOP:  cpu time     76.1657: real time     76.8308

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) :-0.1469815E-03  (-0.2059243E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629722 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.875888      0.000000     -0.828942 electrons x Angstroem
 Tr[quadrupol]     -1594.207661

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095385 eV
 added-field ion interaction         27.493277 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24737E-03    rms(broyden)= 0.24723E-03
  rms(prec ) = 0.25833E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  0.0644  1.4337  0.8155  0.8155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.09633885
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.39457145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21428870
  PAW double counting   =     21637.10383232   -21687.01035805
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2851.86949706
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30829351 eV

  energy without entropy =     -476.30829351  energy(sigma->0) =     -476.30829351


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




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


    POTLOK:  cpu time      1.1808: real time      1.1876
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     63.9990: real time     64.5727
 BZINTS: Fermi energy:   -4.039757;  240.000000 electrons
         Band energy:-0.285186E+04;  BLOECHL correction:   -0.012263
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      4.6320: real time      4.6713
    MIXING:  cpu time      0.0525: real time      0.0527
    --------------------------------------------
      LOOP:  cpu time     69.8878: real time     70.5079

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.1042061E-04  (-0.1209979E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629896 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.875879      0.000000     -0.828933 electrons x Angstroem
 Tr[quadrupol]     -1594.209530

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095383 eV
 added-field ion interaction         27.492999 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14296E-03    rms(broyden)= 0.14295E-03
  rms(prec ) = 0.15925E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8416
  0.0644  1.3381  1.3381  0.7337  0.7337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.09606312
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.40455360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21428749
  PAW double counting   =     21637.11644727   -21687.02298695
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2851.85923446
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30830393 eV

  energy without entropy =     -476.30830393  energy(sigma->0) =     -476.30830393


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




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


    POTLOK:  cpu time      1.1815: real time      1.1880
    SETDIJ:  cpu time      0.0075: real time      0.0076
     EDDAV:  cpu time     61.9274: real time     62.4716
 BZINTS: Fermi energy:   -4.039793;  240.000000 electrons
         Band energy:-0.285185E+04;  BLOECHL correction:   -0.012258
       DOS:  cpu time      0.0168: real time      0.0169
    CHARGE:  cpu time      4.6315: real time      4.6750
    MIXING:  cpu time      0.0467: real time      0.0470
    --------------------------------------------
      LOOP:  cpu time     67.8114: real time     68.4061

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.6657148E-05  (-0.2919371E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629803 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.875864      0.000000     -0.828919 electrons x Angstroem
 Tr[quadrupol]     -1594.210739

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095380 eV
 added-field ion interaction         27.492515 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81573E-04    rms(broyden)= 0.81572E-04
  rms(prec ) = 0.97024E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9471
  0.0644  1.5878  1.5878  0.8102  0.8102  0.8221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.09558180
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.41368064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21443841
  PAW double counting   =     21637.12747552   -21687.03404208
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2851.84974348
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30829728 eV

  energy without entropy =     -476.30829728  energy(sigma->0) =     -476.30829728


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




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


    POTLOK:  cpu time      1.1817: real time      1.1915
    SETDIJ:  cpu time      0.0073: real time      0.0074
     EDDAV:  cpu time     61.0430: real time     61.5683
 BZINTS: Fermi energy:   -4.039839;  240.000000 electrons
         Band energy:-0.285184E+04;  BLOECHL correction:   -0.012251
       DOS:  cpu time      0.0169: real time      0.0169
    CHARGE:  cpu time      4.6553: real time      4.6894
    MIXING:  cpu time      0.0477: real time      0.0480
    --------------------------------------------
      LOOP:  cpu time     66.9519: real time     67.5215

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1004305E-04  (-0.1728390E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629896 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.875844      0.000000     -0.828900 electrons x Angstroem
 Tr[quadrupol]     -1594.212363

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095375 eV
 added-field ion interaction         27.491896 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68279E-04    rms(broyden)= 0.68279E-04
  rms(prec ) = 0.90581E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0102
  0.0644  1.8370  1.8370  0.7744  0.7744  0.8922  0.8922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.09496752
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.42443162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21451673
  PAW double counting   =     21637.14612600   -21687.05268889
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2851.83845016
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30828723 eV

  energy without entropy =     -476.30828723  energy(sigma->0) =     -476.30828723


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




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


    POTLOK:  cpu time      1.1812: real time      1.1876
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time     61.7200: real time     62.2473
 BZINTS: Fermi energy:   -4.039856;  240.000000 electrons
         Band energy:-0.285183E+04;  BLOECHL correction:   -0.012254
       DOS:  cpu time      0.0177: real time      0.0178
    CHARGE:  cpu time      4.6438: real time      4.6746
    MIXING:  cpu time      0.0483: real time      0.0485
    --------------------------------------------
      LOOP:  cpu time     67.6195: real time     68.1845

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.1948662E-05  (-0.1029108E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629807 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.875836      0.000000     -0.828892 electrons x Angstroem
 Tr[quadrupol]     -1594.213951

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095374 eV
 added-field ion interaction         27.491646 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49026E-04    rms(broyden)= 0.49026E-04
  rms(prec ) = 0.67112E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0986
  2.1226  2.1226  0.0644  1.0699  1.0699  0.7982  0.7982  0.7430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.09471906
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.43475106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21457798
  PAW double counting   =     21637.14990632   -21687.05647863
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2851.82793604
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30828918 eV

  energy without entropy =     -476.30828918  energy(sigma->0) =     -476.30828918


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




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


    POTLOK:  cpu time      1.1840: real time      1.1911
    SETDIJ:  cpu time      0.0087: real time      0.0088
     EDDAV:  cpu time     61.6581: real time     62.1988
 BZINTS: Fermi energy:   -4.039884;  240.000000 electrons
         Band energy:-0.285181E+04;  BLOECHL correction:   -0.012254
       DOS:  cpu time      0.0162: real time      0.0162
    CHARGE:  cpu time      4.6407: real time      4.6734
    MIXING:  cpu time      0.0505: real time      0.0508
    --------------------------------------------
      LOOP:  cpu time     67.5583: real time     68.1391

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1817156E-05  (-0.7834773E-08)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629847 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.875823      0.000000     -0.828880 electrons x Angstroem
 Tr[quadrupol]     -1594.216476

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095371 eV
 added-field ion interaction         27.491223 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43311E-04    rms(broyden)= 0.43311E-04
  rms(prec ) = 0.61135E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2103
  2.5858  2.5858  0.0644  1.2595  1.2595  0.8267  0.8267  0.7421  0.7421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.09429926
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.45005174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21459969
  PAW double counting   =     21637.15324054   -21687.05981121
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2851.81223709
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30828737 eV

  energy without entropy =     -476.30828737  energy(sigma->0) =     -476.30828737


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




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


    POTLOK:  cpu time      1.1844: real time      1.1924
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time     61.9957: real time     62.6362
 BZINTS: Fermi energy:   -4.039908;  240.000000 electrons
         Band energy:-0.285179E+04;  BLOECHL correction:   -0.012256
       DOS:  cpu time      0.0165: real time      0.0166
    --------------------------------------------
      LOOP:  cpu time     63.2050: real time     63.8537

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.6635964E-06  (-0.1436866E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629847 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.875810      0.000000     -0.828867 electrons x Angstroem
 Tr[quadrupol]     -1594.219715

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095368 eV
 added-field ion interaction         27.490806 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.09388475
  Ewald energy   TEWEN  =    337972.99129680
  -Hartree energ DENC   =   -346732.46940049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21462891
  PAW double counting   =     21637.15284489   -21687.05941815
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2851.79250112
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.30828803 eV

  energy without entropy =     -476.30828803  energy(sigma->0) =     -476.30828803


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




 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 -62.7295       2 -61.2920       3 -61.9084       4 -58.8562       5 -58.2482
       6 -57.6402       7 -59.4648       8 -57.6402       9 -57.0318      10 -59.4648
      11 -58.2482      12 -57.0318      13 -60.0737      14 -61.9084      15 -55.8641
      16 -60.6829      17 -60.0737      18 -60.6829      19 -55.8641      20 -56.4261
      21 -58.8562      22 -56.4261      23 -61.2920      24 -62.7295      25 -43.2884
      26 -44.5067      27 -43.8975      28 -42.6798      29 -43.8975      30 -43.2884
      31 -45.1160      32 -42.6798      33 -41.4637      34 -42.0717      35 -46.8344
      36 -39.5754      37 -44.5067      38 -45.1160      39 -45.7457      40 -41.4637
      41 -40.8555      42 -46.8344      43 -42.0717      44 -40.8555      45 -40.2470
      46 -40.2470      47 -39.5754      48 -45.7457      49 -75.4930      50 -74.8778
      51 -74.8778      52 -75.4930      53 -74.2688      54 -72.4421      55 -73.6596
      56 -69.4641      57 -69.4641      58 -70.0144      59 -70.0144      60 -70.6176
      61 -70.6176      62 -71.2260      63 -71.2260      64 -71.8340      65 -71.8340
      66 -72.4421      67 -76.2145      68 -73.0506      69 -73.0506      70 -73.6596
      71 -74.2688      72 -76.2145
 
 
 
 E-fermi :  -4.0399     XC(G=0):  -3.6441     alpha+bet : -2.3314

 Fermi energy:        -4.0399076754

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4568      2.00000
      2     -25.3215      2.00000
      3     -24.7033      2.00000
      4     -24.5714      2.00000
      5     -24.0869      2.00000
      6     -23.9558      2.00000
      7     -23.4777      2.00000
      8     -23.3467      2.00000
      9     -22.8685      2.00000
     10     -22.7375      2.00000
     11     -22.2596      2.00000
     12     -22.1285      2.00000
     13     -21.6511      2.00000
     14     -21.5200      2.00000
     15     -21.0430      2.00000
     16     -20.9120      2.00000
     17     -20.4350      2.00000
     18     -20.3040      2.00000
     19     -19.8266      2.00000
     20     -19.6956      2.00000
     21     -19.2197      2.00000
     22     -19.0890      2.00000
     23     -18.6292      2.00000
     24     -18.5172      2.00000
     25     -17.0930      2.00000
     26     -17.0774      2.00000
     27     -16.2838      2.00000
     28     -16.2466      2.00000
     29     -15.6489      2.00000
     30     -15.6105      2.00000
     31     -15.0381      2.00000
     32     -14.9994      2.00000
     33     -14.4288      2.00000
     34     -14.3902      2.00000
     35     -13.8198      2.00000
     36     -13.7811      2.00000
     37     -13.2112      2.00000
     38     -13.1726      2.00000
     39     -12.6030      2.00000
     40     -12.5644      2.00000
     41     -11.9950      2.00000
     42     -11.9784      2.00000
     43     -11.9564      2.00000
     44     -11.7774      2.00000
     45     -11.7419      2.00000
     46     -11.5160      2.00000
     47     -11.3867      2.00000
     48     -11.3480      2.00000
     49     -11.1772      2.00000
     50     -11.1508      2.00000
     51     -11.0517      2.00000
     52     -11.0116      2.00000
     53     -10.9342      2.00000
     54     -10.7741      2.00000
     55     -10.7366      2.00000
     56     -10.7338      2.00000
     57     -10.5363      2.00000
     58     -10.4020      2.00000
     59     -10.3270      2.00000
     60     -10.3042      2.00000
     61     -10.2689      2.00000
     62     -10.1102      2.00000
     63     -10.0763      2.00000
     64     -10.0105      2.00000
     65      -9.9236      2.00000
     66      -9.7902      2.00000
     67      -9.7053      2.00000
     68      -9.6937      2.00000
     69      -9.6479      2.00000
     70      -9.5001      2.00000
     71      -9.3143      2.00000
     72      -9.1810      2.00000
     73      -9.0957      2.00000
     74      -9.0845      2.00000
     75      -9.0384      2.00000
     76      -8.8909      2.00000
     77      -8.7054      2.00000
     78      -8.5721      2.00000
     79      -8.4866      2.00000
     80      -8.4755      2.00000
     81      -8.4292      2.00000
     82      -8.2819      2.00000
     83      -8.0969      2.00000
     84      -7.9636      2.00000
     85      -7.8777      2.00000
     86      -7.8670      2.00000
     87      -7.8203      2.00000
     88      -7.6735      2.00000
     89      -7.4888      2.00000
     90      -7.3554      2.00000
     91      -7.2692      2.00000
     92      -7.2590      2.00000
     93      -7.2118      2.00000
     94      -7.0653      2.00000
     95      -6.8802      2.00000
     96      -6.7472      2.00000
     97      -6.6611      2.00000
     98      -6.6509      2.00000
     99      -6.6037      2.00000
    100      -6.4567      2.00000
    101      -6.2645      2.00000
    102      -6.1359      2.00000
    103      -6.0523      2.00000
    104      -6.0422      2.00000
    105      -5.9957      2.00000
    106      -5.8433      2.00000
    107      -5.5942      2.00000
    108      -5.4934      2.00000
    109      -5.4301      2.00000
    110      -5.4211      2.00000
    111      -5.3872      2.00000
    112      -5.2089      2.00000
    113      -4.8459      2.00000
    114      -4.7749      2.00000
    115      -4.7094      2.00000
    116      -4.6342      2.00000
    117      -4.5088      2.00000
    118      -4.2262      2.00000
    119      -4.1631      2.00000
    120      -4.0975      2.00000
    121      -4.0494      1.94023
    122      -3.8579      0.00000
    123      -3.5927      0.00000
    124      -3.4431      0.00000
    125      -3.0997      0.00000
    126      -2.8836      0.00000
    127      -2.7962      0.00000
    128      -2.7072      0.00000
    129      -2.6561      0.00000
    130      -2.3927      0.00000
    131      -2.2622      0.00000
    132      -2.1766      0.00000
    133      -2.1030      0.00000
    134      -1.8989      0.00000
    135      -1.8545      0.00000
    136      -1.6656      0.00000
    137      -1.5674      0.00000
    138      -1.5427      0.00000
    139      -1.3906      0.00000
    140      -1.2376      0.00000
    141      -1.1816      0.00000
    142      -1.0578      0.00000
    143      -0.9582      0.00000
    144      -0.7616      0.00000
    145      -0.5667      0.00000
    146      -0.4663      0.00000
    147      -0.4455      0.00000
    148      -0.3492      0.00000
    149      -0.2604      0.00000
    150      -0.1504      0.00000
    151       0.0421      0.00000
    152       0.1594      0.00000
    153       0.2593      0.00000
    154       0.4484      0.00000
    155       0.4587      0.00000
    156       0.5174      0.00000
    157       0.5993      0.00000
    158       0.6512      0.00000
    159       0.7680      0.00000
    160       0.8674      0.00000

 k-point     2 :       0.2000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.4439      2.00000
      2     -25.3344      2.00000
      3     -24.6908      2.00000
      4     -24.5841      2.00000
      5     -24.0745      2.00000
      6     -23.9685      2.00000
      7     -23.4654      2.00000
      8     -23.3594      2.00000
      9     -22.8562      2.00000
     10     -22.7502      2.00000
     11     -22.2472      2.00000
     12     -22.1412      2.00000
     13     -21.6387      2.00000
     14     -21.5327      2.00000
     15     -21.0306      2.00000
     16     -20.9246      2.00000
     17     -20.4226      2.00000
     18     -20.3166      2.00000
     19     -19.8143      2.00000
     20     -19.7083      2.00000
     21     -19.2074      2.00000
     22     -19.1016      2.00000
     23     -18.6188      2.00000
     24     -18.5281      2.00000
     25     -17.0935      2.00000
     26     -17.0805      2.00000
     27     -16.2804      2.00000
     28     -16.2507      2.00000
     29     -15.6454      2.00000
     30     -15.6140      2.00000
     31     -15.0344      2.00000
     32     -15.0029      2.00000
     33     -14.4252      2.00000
     34     -14.3936      2.00000
     35     -13.8161      2.00000
     36     -13.7845      2.00000
     37     -13.2075      2.00000
     38     -13.1760      2.00000
     39     -12.5994      2.00000
     40     -12.5678      2.00000
     41     -11.9914      2.00000
     42     -11.9820      2.00000
     43     -11.9598      2.00000
     44     -11.8172      2.00000
     45     -11.6830      2.00000
     46     -11.4731      2.00000
     47     -11.3830      2.00000
     48     -11.3514      2.00000
     49     -11.1862      2.00000
     50     -11.1660      2.00000
     51     -11.1259      2.00000
     52     -11.0220      2.00000
     53     -10.8774      2.00000
     54     -10.7700      2.00000
     55     -10.7369      2.00000
     56     -10.7019      2.00000
     57     -10.5232      2.00000
     58     -10.4264      2.00000
     59     -10.3612      2.00000
     60     -10.3404      2.00000
     61     -10.2482      2.00000
     62     -10.0766      2.00000
     63     -10.0682      2.00000
     64     -10.0138      2.00000
     65      -9.9107      2.00000
     66      -9.8107      2.00000
     67      -9.7419      2.00000
     68      -9.7186      2.00000
     69      -9.6379      2.00000
     70      -9.4667      2.00000
     71      -9.3014      2.00000
     72      -9.2013      2.00000
     73      -9.1324      2.00000
     74      -9.1090      2.00000
     75      -9.0286      2.00000
     76      -8.8575      2.00000
     77      -8.6925      2.00000
     78      -8.5924      2.00000
     79      -8.5232      2.00000
     80      -8.4998      2.00000
     81      -8.4197      2.00000
     82      -8.2485      2.00000
     83      -8.0840      2.00000
     84      -7.9838      2.00000
     85      -7.9144      2.00000
     86      -7.8908      2.00000
     87      -7.8112      2.00000
     88      -7.6401      2.00000
     89      -7.4758      2.00000
     90      -7.3756      2.00000
     91      -7.3060      2.00000
     92      -7.2823      2.00000
     93      -7.2031      2.00000
     94      -7.0319      2.00000
     95      -6.8672      2.00000
     96      -6.7673      2.00000
     97      -6.6978      2.00000
     98      -6.6743      2.00000
     99      -6.5950      2.00000
    100      -6.4234      2.00000
    101      -6.2512      2.00000
    102      -6.1560      2.00000
    103      -6.0881      2.00000
    104      -6.0662      2.00000
    105      -5.9864      2.00000
    106      -5.8107      2.00000
    107      -5.5791      2.00000
    108      -5.5234      2.00000
    109      -5.4578      2.00000
    110      -5.4539      2.00000
    111      -5.3661      2.00000
    112      -5.1790      2.00000
    113      -4.8886      2.00000
    114      -4.8446      2.00000
    115      -4.6797      2.00000
    116      -4.5839      2.00000
    117      -4.5067      2.00000
    118      -4.1621      2.00000
    119      -4.1167      2.00000
    120      -4.1118      2.00000
    121      -4.0943      1.57317
    122      -3.7717      0.00000
    123      -3.5124      0.00000
    124      -3.2726      0.00000
    125      -3.1174      0.00000
    126      -2.7636      0.00000
    127      -2.7043      0.00000
    128      -2.6029      0.00000
    129      -2.5325      0.00000
    130      -2.2415      0.00000
    131      -2.1630      0.00000
    132      -2.1424      0.00000
    133      -2.0814      0.00000
    134      -1.8865      0.00000
    135      -1.7560      0.00000
    136      -1.7310      0.00000
    137      -1.5709      0.00000
    138      -1.4718      0.00000
    139      -1.4446      0.00000
    140      -1.1714      0.00000
    141      -1.1315      0.00000
    142      -0.9617      0.00000
    143      -0.8626      0.00000
    144      -0.8203      0.00000
    145      -0.5616      0.00000
    146      -0.4820      0.00000
    147      -0.3527      0.00000
    148      -0.2570      0.00000
    149      -0.2536      0.00000
    150      -0.2098      0.00000
    151      -0.0806      0.00000
    152       0.0480      0.00000
    153       0.1140      0.00000
    154       0.2558      0.00000
    155       0.3549      0.00000
    156       0.3992      0.00000
    157       0.4668      0.00000
    158       0.4942      0.00000
    159       0.6562      0.00000
    160       0.6838      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4100      2.00000
      2     -25.3682      2.00000
      3     -24.6580      2.00000
      4     -24.6173      2.00000
      5     -24.0420      2.00000
      6     -24.0015      2.00000
      7     -23.4328      2.00000
      8     -23.3924      2.00000
      9     -22.8236      2.00000
     10     -22.7831      2.00000
     11     -22.2146      2.00000
     12     -22.1742      2.00000
     13     -21.6061      2.00000
     14     -21.5657      2.00000
     15     -20.9981      2.00000
     16     -20.9576      2.00000
     17     -20.3901      2.00000
     18     -20.3496      2.00000
     19     -19.7817      2.00000
     20     -19.7412      2.00000
     21     -19.1749      2.00000
     22     -19.1345      2.00000
     23     -18.5912      2.00000
     24     -18.5566      2.00000
     25     -17.0925      2.00000
     26     -17.0873      2.00000
     27     -16.2716      2.00000
     28     -16.2605      2.00000
     29     -15.6358      2.00000
     30     -15.6236      2.00000
     31     -15.0246      2.00000
     32     -15.0123      2.00000
     33     -14.4153      2.00000
     34     -14.4031      2.00000
     35     -13.8063      2.00000
     36     -13.7940      2.00000
     37     -13.1977      2.00000
     38     -13.1854      2.00000
     39     -12.5896      2.00000
     40     -12.5773      2.00000
     41     -11.9815      2.00000
     42     -11.9693      2.00000
     43     -11.9663      2.00000
     44     -11.9021      2.00000
     45     -11.5228      2.00000
     46     -11.3731      2.00000
     47     -11.3683      2.00000
     48     -11.3609      2.00000
     49     -11.3108      2.00000
     50     -11.2626      2.00000
     51     -11.1327      2.00000
     52     -11.0724      2.00000
     53     -10.7591      2.00000
     54     -10.7462      2.00000
     55     -10.7228      2.00000
     56     -10.6116      2.00000
     57     -10.5185      2.00000
     58     -10.5059      2.00000
     59     -10.4847      2.00000
     60     -10.4250      2.00000
     61     -10.0959      2.00000
     62     -10.0480      2.00000
     63     -10.0265      2.00000
     64      -9.9890      2.00000
     65      -9.8943      2.00000
     66      -9.8831      2.00000
     67      -9.8720      2.00000
     68      -9.8124      2.00000
     69      -9.4858      2.00000
     70      -9.3793      2.00000
     71      -9.2845      2.00000
     72      -9.2734      2.00000
     73      -9.2628      2.00000
     74      -9.2031      2.00000
     75      -8.8765      2.00000
     76      -8.7702      2.00000
     77      -8.6753      2.00000
     78      -8.6643      2.00000
     79      -8.6539      2.00000
     80      -8.5942      2.00000
     81      -8.2676      2.00000
     82      -8.1612      2.00000
     83      -8.0664      2.00000
     84      -8.0554      2.00000
     85      -8.0454      2.00000
     86      -7.9856      2.00000
     87      -7.6591      2.00000
     88      -7.5527      2.00000
     89      -7.4579      2.00000
     90      -7.4470      2.00000
     91      -7.4372      2.00000
     92      -7.3774      2.00000
     93      -7.0510      2.00000
     94      -6.9446      2.00000
     95      -6.8498      2.00000
     96      -6.8388      2.00000
     97      -6.8286      2.00000
     98      -6.7690      2.00000
     99      -6.4429      2.00000
    100      -6.3362      2.00000
    101      -6.2418      2.00000
    102      -6.2295      2.00000
    103      -6.2126      2.00000
    104      -6.1554      2.00000
    105      -5.8344      2.00000
    106      -5.7247      2.00000
    107      -5.6333      2.00000
    108      -5.6145      2.00000
    109      -5.5408      2.00000
    110      -5.4952      2.00000
    111      -5.2163      2.00000
    112      -5.0982      2.00000
    113      -5.0179      2.00000
    114      -4.9895      2.00000
    115      -4.6066      2.00000
    116      -4.5334      2.00000
    117      -4.4474      2.00000
    118      -4.2677      2.00000
    119      -4.1589      2.00000
    120      -4.1468      2.00000
    121      -3.7962     -0.13109
    122      -3.6467      0.00000
    123      -3.3382      0.00000
    124      -3.1898      0.00000
    125      -2.8366      0.00000
    126      -2.5831      0.00000
    127      -2.5812      0.00000
    128      -2.4882      0.00000
    129      -2.2727      0.00000
    130      -2.2716      0.00000
    131      -2.0104      0.00000
    132      -1.9777      0.00000
    133      -1.8518      0.00000
    134      -1.8266      0.00000
    135      -1.7841      0.00000
    136      -1.6079      0.00000
    137      -1.3721      0.00000
    138      -1.3427      0.00000
    139      -1.2407      0.00000
    140      -1.2160      0.00000
    141      -1.1799      0.00000
    142      -1.0821      0.00000
    143      -0.9921      0.00000
    144      -0.8049      0.00000
    145      -0.7584      0.00000
    146      -0.6314      0.00000
    147      -0.6116      0.00000
    148      -0.6008      0.00000
    149      -0.3825      0.00000
    150      -0.1864      0.00000
    151      -0.1498      0.00000
    152      -0.0915      0.00000
    153      -0.0224      0.00000
    154       0.0051      0.00000
    155       0.2264      0.00000
    156       0.2810      0.00000
    157       0.4567      0.00000
    158       0.4587      0.00000
    159       0.5837      0.00000
    160       0.5863      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4419      2.00000
      2     -25.3324      2.00000
      3     -24.6892      2.00000
      4     -24.5824      2.00000
      5     -24.0729      2.00000
      6     -23.9668      2.00000
      7     -23.4638      2.00000
      8     -23.3577      2.00000
      9     -22.8546      2.00000
     10     -22.7485      2.00000
     11     -22.2456      2.00000
     12     -22.1395      2.00000
     13     -21.6371      2.00000
     14     -21.5310      2.00000
     15     -21.0290      2.00000
     16     -20.9230      2.00000
     17     -20.4210      2.00000
     18     -20.3149      2.00000
     19     -19.8127      2.00000
     20     -19.7066      2.00000
     21     -19.2058      2.00000
     22     -19.1000      2.00000
     23     -18.6179      2.00000
     24     -18.5272      2.00000
     25     -17.0852      2.00000
     26     -17.0730      2.00000
     27     -16.2777      2.00000
     28     -16.2467      2.00000
     29     -15.6433      2.00000
     30     -15.6115      2.00000
     31     -15.0326      2.00000
     32     -15.0007      2.00000
     33     -14.4233      2.00000
     34     -14.3914      2.00000
     35     -13.8143      2.00000
     36     -13.7824      2.00000
     37     -13.2057      2.00000
     38     -13.1738      2.00000
     39     -12.5975      2.00000
     40     -12.5656      2.00000
     41     -12.0272      2.00000
     42     -11.9895      2.00000
     43     -11.9576      2.00000
     44     -11.8284      2.00000
     45     -11.6608      2.00000
     46     -11.5201      2.00000
     47     -11.3812      2.00000
     48     -11.3492      2.00000
     49     -11.2286      2.00000
     50     -11.1736      2.00000
     51     -11.1522      2.00000
     52     -11.0105      2.00000
     53     -10.8812      2.00000
     54     -10.7688      2.00000
     55     -10.7428      2.00000
     56     -10.7355      2.00000
     57     -10.5121      2.00000
     58     -10.4475      2.00000
     59     -10.4127      2.00000
     60     -10.3060      2.00000
     61     -10.2544      2.00000
     62     -10.1170      2.00000
     63     -10.0705      2.00000
     64     -10.0168      2.00000
     65      -9.8972      2.00000
     66      -9.8330      2.00000
     67      -9.7869      2.00000
     68      -9.6867      2.00000
     69      -9.6439      2.00000
     70      -9.5071      2.00000
     71      -9.2878      2.00000
     72      -9.2236      2.00000
     73      -9.1770      2.00000
     74      -9.0772      2.00000
     75      -9.0347      2.00000
     76      -8.8979      2.00000
     77      -8.6789      2.00000
     78      -8.6147      2.00000
     79      -8.5678      2.00000
     80      -8.4681      2.00000
     81      -8.4258      2.00000
     82      -8.2890      2.00000
     83      -8.0703      2.00000
     84      -8.0061      2.00000
     85      -7.9588      2.00000
     86      -7.8592      2.00000
     87      -7.8173      2.00000
     88      -7.6805      2.00000
     89      -7.4621      2.00000
     90      -7.3979      2.00000
     91      -7.3503      2.00000
     92      -7.2508      2.00000
     93      -7.2092      2.00000
     94      -7.0724      2.00000
     95      -6.8534      2.00000
     96      -6.7897      2.00000
     97      -6.7422      2.00000
     98      -6.6426      2.00000
     99      -6.6011      2.00000
    100      -6.4636      2.00000
    101      -6.2361      2.00000
    102      -6.1783      2.00000
    103      -6.1340      2.00000
    104      -6.0331      2.00000
    105      -5.9920      2.00000
    106      -5.8499      2.00000
    107      -5.5607      2.00000
    108      -5.5391      2.00000
    109      -5.5212      2.00000
    110      -5.4080      2.00000
    111      -5.3707      2.00000
    112      -5.2119      2.00000
    113      -4.9115      2.00000
    114      -4.8521      2.00000
    115      -4.6860      2.00000
    116      -4.5647      2.00000
    117      -4.5104      2.00000
    118      -4.1664      2.00000
    119      -4.1652      2.00000
    120      -4.0963      2.00000
    121      -4.0618      1.35350
    122      -3.7366      0.00000
    123      -3.6126      0.00000
    124      -3.2772      0.00000
    125      -3.2082      0.00000
    126      -2.8108      0.00000
    127      -2.7131      0.00000
    128      -2.5549      0.00000
    129      -2.4423      0.00000
    130      -2.2538      0.00000
    131      -2.2292      0.00000
    132      -2.1254      0.00000
    133      -2.0744      0.00000
    134      -1.7995      0.00000
    135      -1.6394      0.00000
    136      -1.6108      0.00000
    137      -1.5433      0.00000
    138      -1.5341      0.00000
    139      -1.4811      0.00000
    140      -1.1531      0.00000
    141      -1.0053      0.00000
    142      -0.9770      0.00000
    143      -0.9075      0.00000
    144      -0.8728      0.00000
    145      -0.5387      0.00000
    146      -0.3963      0.00000
    147      -0.2974      0.00000
    148      -0.2674      0.00000
    149      -0.2272      0.00000
    150      -0.1784      0.00000
    151       0.0704      0.00000
    152       0.2126      0.00000
    153       0.3108      0.00000
    154       0.3326      0.00000
    155       0.3446      0.00000
    156       0.6412      0.00000
    157       0.6795      0.00000
    158       0.8204      0.00000
    159       0.8228      0.00000
    160       0.8623      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.4313      2.00000
      2     -25.3427      2.00000
      3     -24.6789      2.00000
      4     -24.5925      2.00000
      5     -24.0628      2.00000
      6     -23.9769      2.00000
      7     -23.4537      2.00000
      8     -23.3678      2.00000
      9     -22.8444      2.00000
     10     -22.7586      2.00000
     11     -22.2355      2.00000
     12     -22.1497      2.00000
     13     -21.6270      2.00000
     14     -21.5411      2.00000
     15     -21.0189      2.00000
     16     -20.9331      2.00000
     17     -20.4109      2.00000
     18     -20.3251      2.00000
     19     -19.8025      2.00000
     20     -19.7167      2.00000
     21     -19.1957      2.00000
     22     -19.1101      2.00000
     23     -18.6094      2.00000
     24     -18.5361      2.00000
     25     -17.0882      2.00000
     26     -17.0779      2.00000
     27     -16.2757      2.00000
     28     -16.2512      2.00000
     29     -15.6408      2.00000
     30     -15.6149      2.00000
     31     -15.0299      2.00000
     32     -15.0038      2.00000
     33     -14.4207      2.00000
     34     -14.3945      2.00000
     35     -13.8116      2.00000
     36     -13.7855      2.00000
     37     -13.2030      2.00000
     38     -13.1769      2.00000
     39     -12.5949      2.00000
     40     -12.5688      2.00000
     41     -11.9925      2.00000
     42     -11.9868      2.00000
     43     -11.9608      2.00000
     44     -11.8574      2.00000
     45     -11.7306      2.00000
     46     -11.3983      2.00000
     47     -11.3785      2.00000
     48     -11.3653      2.00000
     49     -11.3524      2.00000
     50     -11.1554      2.00000
     51     -11.0776      2.00000
     52     -11.0346      2.00000
     53     -10.9067      2.00000
     54     -10.7654      2.00000
     55     -10.7381      2.00000
     56     -10.6465      2.00000
     57     -10.5761      2.00000
     58     -10.5019      2.00000
     59     -10.4169      2.00000
     60     -10.2695      2.00000
     61     -10.2670      2.00000
     62     -10.0622      2.00000
     63     -10.0251      2.00000
     64     -10.0176      2.00000
     65      -9.9473      2.00000
     66      -9.8889      2.00000
     67      -9.8049      2.00000
     68      -9.6552      2.00000
     69      -9.6485      2.00000
     70      -9.4154      2.00000
     71      -9.3370      2.00000
     72      -9.2796      2.00000
     73      -9.1957      2.00000
     74      -9.0459      2.00000
     75      -9.0391      2.00000
     76      -8.8063      2.00000
     77      -8.7278      2.00000
     78      -8.6707      2.00000
     79      -8.5868      2.00000
     80      -8.4370      2.00000
     81      -8.4299      2.00000
     82      -8.1974      2.00000
     83      -8.1189      2.00000
     84      -8.0621      2.00000
     85      -7.9783      2.00000
     86      -7.8285      2.00000
     87      -7.8209      2.00000
     88      -7.5890      2.00000
     89      -7.5104      2.00000
     90      -7.4539      2.00000
     91      -7.3702      2.00000
     92      -7.2204      2.00000
     93      -7.2124      2.00000
     94      -6.9808      2.00000
     95      -6.9023      2.00000
     96      -6.8453      2.00000
     97      -6.7618      2.00000
     98      -6.6122      2.00000
     99      -6.6043      2.00000
    100      -6.3714      2.00000
    101      -6.2939      2.00000
    102      -6.2302      2.00000
    103      -6.1490      2.00000
    104      -6.0024      2.00000
    105      -5.9959      2.00000
    106      -5.7539      2.00000
    107      -5.6823      2.00000
    108      -5.5666      2.00000
    109      -5.4950      2.00000
    110      -5.3833      2.00000
    111      -5.3687      2.00000
    112      -5.1194      2.00000
    113      -5.0565      2.00000
    114      -4.7854      2.00000
    115      -4.7143      2.00000
    116      -4.5314      2.00000
    117      -4.4809      2.00000
    118      -4.2264      2.00000
    119      -4.1573      2.00000
    120      -4.0438      1.87909
    121      -4.0309      0.44949
    122      -3.6759      0.00000
    123      -3.5704      0.00000
    124      -3.3308      0.00000
    125      -3.0615      0.00000
    126      -2.8152      0.00000
    127      -2.5548      0.00000
    128      -2.5407      0.00000
    129      -2.2979      0.00000
    130      -2.2695      0.00000
    131      -2.2428      0.00000
    132      -1.9687      0.00000
    133      -1.9294      0.00000
    134      -1.8423      0.00000
    135      -1.6870      0.00000
    136      -1.6345      0.00000
    137      -1.5334      0.00000
    138      -1.4904      0.00000
    139      -1.3318      0.00000
    140      -1.2183      0.00000
    141      -1.0246      0.00000
    142      -0.9108      0.00000
    143      -0.8737      0.00000
    144      -0.7224      0.00000
    145      -0.6079      0.00000
    146      -0.4154      0.00000
    147      -0.2978      0.00000
    148      -0.2725      0.00000
    149      -0.1134      0.00000
    150      -0.0778      0.00000
    151       0.0011      0.00000
    152       0.1151      0.00000
    153       0.1932      0.00000
    154       0.3123      0.00000
    155       0.3757      0.00000
    156       0.4950      0.00000
    157       0.5998      0.00000
    158       0.6097      0.00000
    159       0.6823      0.00000
    160       0.8092      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4037      2.00000
      2     -25.3698      2.00000
      3     -24.6522      2.00000
      4     -24.6192      2.00000
      5     -24.0363      2.00000
      6     -24.0035      2.00000
      7     -23.4272      2.00000
      8     -23.3944      2.00000
      9     -22.8180      2.00000
     10     -22.7852      2.00000
     11     -22.2090      2.00000
     12     -22.1762      2.00000
     13     -21.6005      2.00000
     14     -21.5677      2.00000
     15     -20.9924      2.00000
     16     -20.9596      2.00000
     17     -20.3844      2.00000
     18     -20.3516      2.00000
     19     -19.7760      2.00000
     20     -19.7433      2.00000
     21     -19.1693      2.00000
     22     -19.1366      2.00000
     23     -18.5871      2.00000
     24     -18.5591      2.00000
     25     -17.0915      2.00000
     26     -17.0873      2.00000
     27     -16.2700      2.00000
     28     -16.2609      2.00000
     29     -15.6336      2.00000
     30     -15.6236      2.00000
     31     -15.0223      2.00000
     32     -15.0122      2.00000
     33     -14.4130      2.00000
     34     -14.4029      2.00000
     35     -13.8040      2.00000
     36     -13.7939      2.00000
     37     -13.1954      2.00000
     38     -13.1853      2.00000
     39     -12.5873      2.00000
     40     -12.5771      2.00000
     41     -11.9792      2.00000
     42     -11.9691      2.00000
     43     -11.9509      2.00000
     44     -11.9151      2.00000
     45     -11.6997      2.00000
     46     -11.5435      2.00000
     47     -11.3708      2.00000
     48     -11.3607      2.00000
     49     -11.2292      2.00000
     50     -11.1210      2.00000
     51     -11.1085      2.00000
     52     -11.0705      2.00000
     53     -10.8665      2.00000
     54     -10.7564      2.00000
     55     -10.7489      2.00000
     56     -10.7457      2.00000
     57     -10.5266      2.00000
     58     -10.4548      2.00000
     59     -10.4250      2.00000
     60     -10.3075      2.00000
     61     -10.2254      2.00000
     62     -10.1163      2.00000
     63     -10.0427      2.00000
     64     -10.0250      2.00000
     65      -9.9126      2.00000
     66      -9.8424      2.00000
     67      -9.8071      2.00000
     68      -9.6875      2.00000
     69      -9.6136      2.00000
     70      -9.5054      2.00000
     71      -9.3032      2.00000
     72      -9.2332      2.00000
     73      -9.1977      2.00000
     74      -9.0781      2.00000
     75      -9.0044      2.00000
     76      -8.8962      2.00000
     77      -8.6943      2.00000
     78      -8.6243      2.00000
     79      -8.5886      2.00000
     80      -8.4689      2.00000
     81      -8.3954      2.00000
     82      -8.2872      2.00000
     83      -8.0857      2.00000
     84      -8.0158      2.00000
     85      -7.9797      2.00000
     86      -7.8600      2.00000
     87      -7.7869      2.00000
     88      -7.6787      2.00000
     89      -7.4775      2.00000
     90      -7.4076      2.00000
     91      -7.3713      2.00000
     92      -7.2515      2.00000
     93      -7.1788      2.00000
     94      -7.0706      2.00000
     95      -6.8691      2.00000
     96      -6.7992      2.00000
     97      -6.7631      2.00000
     98      -6.6434      2.00000
     99      -6.5707      2.00000
    100      -6.4625      2.00000
    101      -6.2557      2.00000
    102      -6.1851      2.00000
    103      -6.1533      2.00000
    104      -6.0350      2.00000
    105      -5.9612      2.00000
    106      -5.8529      2.00000
    107      -5.6096      2.00000
    108      -5.5243      2.00000
    109      -5.5238      2.00000
    110      -5.4228      2.00000
    111      -5.3256      2.00000
    112      -5.2242      2.00000
    113      -4.9538      2.00000
    114      -4.8193      2.00000
    115      -4.6945      2.00000
    116      -4.6094      2.00000
    117      -4.3596      2.00000
    118      -4.2877      2.00000
    119      -4.1277      2.00000
    120      -4.0720      2.00584
    121      -3.8573     -0.05609
    122      -3.6706      0.00000
    123      -3.4371      0.00000
    124      -3.3807      0.00000
    125      -2.8508      0.00000
    126      -2.6533      0.00000
    127      -2.5471      0.00000
    128      -2.3702      0.00000
    129      -2.3354      0.00000
    130      -2.1464      0.00000
    131      -2.0531      0.00000
    132      -1.9758      0.00000
    133      -1.7490      0.00000
    134      -1.7416      0.00000
    135      -1.5887      0.00000
    136      -1.5259      0.00000
    137      -1.5080      0.00000
    138      -1.3759      0.00000
    139      -1.1322      0.00000
    140      -1.0749      0.00000
    141      -0.9661      0.00000
    142      -0.9169      0.00000
    143      -0.9149      0.00000
    144      -0.8191      0.00000
    145      -0.7656      0.00000
    146      -0.5419      0.00000
    147      -0.5205      0.00000
    148      -0.3551      0.00000
    149      -0.3439      0.00000
    150      -0.3059      0.00000
    151      -0.1565      0.00000
    152       0.0680      0.00000
    153       0.0877      0.00000
    154       0.1609      0.00000
    155       0.2598      0.00000
    156       0.3028      0.00000
    157       0.4520      0.00000
    158       0.5712      0.00000
    159       0.6960      0.00000
    160       0.6985      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.4049      2.00000
      2     -25.3630      2.00000
      3     -24.6536      2.00000
      4     -24.6127      2.00000
      5     -24.0377      2.00000
      6     -23.9971      2.00000
      7     -23.4286      2.00000
      8     -23.3880      2.00000
      9     -22.8194      2.00000
     10     -22.7788      2.00000
     11     -22.2104      2.00000
     12     -22.1698      2.00000
     13     -21.6019      2.00000
     14     -21.5613      2.00000
     15     -20.9938      2.00000
     16     -20.9533      2.00000
     17     -20.3858      2.00000
     18     -20.3453      2.00000
     19     -19.7775      2.00000
     20     -19.7369      2.00000
     21     -19.1707      2.00000
     22     -19.1302      2.00000
     23     -18.5889      2.00000
     24     -18.5543      2.00000
     25     -17.0714      2.00000
     26     -17.0671      2.00000
     27     -16.2637      2.00000
     28     -16.2512      2.00000
     29     -15.6301      2.00000
     30     -15.6176      2.00000
     31     -15.0195      2.00000
     32     -15.0069      2.00000
     33     -14.4102      2.00000
     34     -14.3976      2.00000
     35     -13.8012      2.00000
     36     -13.7886      2.00000
     37     -13.1926      2.00000
     38     -13.1800      2.00000
     39     -12.5845      2.00000
     40     -12.5719      2.00000
     41     -12.0360      2.00000
     42     -11.9764      2.00000
     43     -11.9639      2.00000
     44     -11.9457      2.00000
     45     -11.5167      2.00000
     46     -11.4900      2.00000
     47     -11.3927      2.00000
     48     -11.3681      2.00000
     49     -11.3555      2.00000
     50     -11.3223      2.00000
     51     -11.1390      2.00000
     52     -11.0709      2.00000
     53     -10.7558      2.00000
     54     -10.7501      2.00000
     55     -10.7427      2.00000
     56     -10.6943      2.00000
     57     -10.5831      2.00000
     58     -10.5670      2.00000
     59     -10.4737      2.00000
     60     -10.4004      2.00000
     61     -10.1224      2.00000
     62     -10.0629      2.00000
     63     -10.0544      2.00000
     64     -10.0336      2.00000
     65      -9.9511      2.00000
     66      -9.9435      2.00000
     67      -9.8597      2.00000
     68      -9.7854      2.00000
     69      -9.5121      2.00000
     70      -9.4523      2.00000
     71      -9.3406      2.00000
     72      -9.3335      2.00000
     73      -9.2504      2.00000
     74      -9.1760      2.00000
     75      -8.9029      2.00000
     76      -8.8431      2.00000
     77      -8.7315      2.00000
     78      -8.7244      2.00000
     79      -8.6415      2.00000
     80      -8.5670      2.00000
     81      -8.2940      2.00000
     82      -8.2342      2.00000
     83      -8.1226      2.00000
     84      -8.1156      2.00000
     85      -8.0330      2.00000
     86      -7.9583      2.00000
     87      -7.6855      2.00000
     88      -7.6257      2.00000
     89      -7.5142      2.00000
     90      -7.5071      2.00000
     91      -7.4247      2.00000
     92      -7.3500      2.00000
     93      -7.0774      2.00000
     94      -7.0176      2.00000
     95      -6.9060      2.00000
     96      -6.8990      2.00000
     97      -6.8159      2.00000
     98      -6.7416      2.00000
     99      -6.4693      2.00000
    100      -6.4084      2.00000
    101      -6.2970      2.00000
    102      -6.2895      2.00000
    103      -6.1984      2.00000
    104      -6.1282      2.00000
    105      -5.8604      2.00000
    106      -5.7927      2.00000
    107      -5.6863      2.00000
    108      -5.6652      2.00000
    109      -5.5226      2.00000
    110      -5.4749      2.00000
    111      -5.2395      2.00000
    112      -5.1516      2.00000
    113      -5.0673      2.00000
    114      -5.0088      2.00000
    115      -4.6121      2.00000
    116      -4.5429      2.00000
    117      -4.4353      2.00000
    118      -4.2959      2.00000
    119      -4.1564      2.00000
    120      -4.1143      2.00000
    121      -3.8380     -0.11690
    122      -3.5660      0.00000
    123      -3.5392      0.00000
    124      -3.5278      0.00000
    125      -2.8073      0.00000
    126      -2.6377      0.00000
    127      -2.6143      0.00000
    128      -2.3945      0.00000
    129      -2.3660      0.00000
    130      -2.0977      0.00000
    131      -1.9106      0.00000
    132      -1.8724      0.00000
    133      -1.7484      0.00000
    134      -1.6526      0.00000
    135      -1.6470      0.00000
    136      -1.4858      0.00000
    137      -1.3634      0.00000
    138      -1.2836      0.00000
    139      -1.2622      0.00000
    140      -1.0761      0.00000
    141      -0.9197      0.00000
    142      -0.8761      0.00000
    143      -0.6989      0.00000
    144      -0.6651      0.00000
    145      -0.6538      0.00000
    146      -0.4616      0.00000
    147      -0.4492      0.00000
    148      -0.3119      0.00000
    149      -0.2671      0.00000
    150      -0.0764      0.00000
    151      -0.0625      0.00000
    152      -0.0400      0.00000
    153       0.0351      0.00000
    154       0.1465      0.00000
    155       0.3414      0.00000
    156       0.4713      0.00000
    157       0.5462      0.00000
    158       0.5587      0.00000
    159       0.5723      0.00000
    160       0.7546      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.4005      2.00000
      2     -25.3666      2.00000
      3     -24.6494      2.00000
      4     -24.6164      2.00000
      5     -24.0336      2.00000
      6     -24.0008      2.00000
      7     -23.4245      2.00000
      8     -23.3917      2.00000
      9     -22.8153      2.00000
     10     -22.7825      2.00000
     11     -22.2063      2.00000
     12     -22.1735      2.00000
     13     -21.5978      2.00000
     14     -21.5650      2.00000
     15     -20.9898      2.00000
     16     -20.9570      2.00000
     17     -20.3818      2.00000
     18     -20.3490      2.00000
     19     -19.7734      2.00000
     20     -19.7406      2.00000
     21     -19.1666      2.00000
     22     -19.1339      2.00000
     23     -18.5857      2.00000
     24     -18.5576      2.00000
     25     -17.0787      2.00000
     26     -17.0749      2.00000
     27     -16.2650      2.00000
     28     -16.2553      2.00000
     29     -15.6301      2.00000
     30     -15.6198      2.00000
     31     -15.0191      2.00000
     32     -15.0088      2.00000
     33     -14.4099      2.00000
     34     -14.3996      2.00000
     35     -13.8008      2.00000
     36     -13.7905      2.00000
     37     -13.1922      2.00000
     38     -13.1819      2.00000
     39     -12.5841      2.00000
     40     -12.5738      2.00000
     41     -12.0027      2.00000
     42     -11.9761      2.00000
     43     -11.9658      2.00000
     44     -11.9468      2.00000
     45     -11.7103      2.00000
     46     -11.5779      2.00000
     47     -11.3677      2.00000
     48     -11.3574      2.00000
     49     -11.2842      2.00000
     50     -11.1605      2.00000
     51     -11.1139      2.00000
     52     -11.0629      2.00000
     53     -10.9075      2.00000
     54     -10.7844      2.00000
     55     -10.7543      2.00000
     56     -10.7435      2.00000
     57     -10.5432      2.00000
     58     -10.4736      2.00000
     59     -10.4239      2.00000
     60     -10.3145      2.00000
     61     -10.2701      2.00000
     62     -10.1491      2.00000
     63     -10.0466      2.00000
     64     -10.0292      2.00000
     65      -9.9238      2.00000
     66      -9.8597      2.00000
     67      -9.8052      2.00000
     68      -9.6930      2.00000
     69      -9.6586      2.00000
     70      -9.5378      2.00000
     71      -9.3142      2.00000
     72      -9.2504      2.00000
     73      -9.1958      2.00000
     74      -9.0835      2.00000
     75      -9.0493      2.00000
     76      -8.9285      2.00000
     77      -8.7052      2.00000
     78      -8.6415      2.00000
     79      -8.5867      2.00000
     80      -8.4743      2.00000
     81      -8.4404      2.00000
     82      -8.3196      2.00000
     83      -8.0965      2.00000
     84      -8.0330      2.00000
     85      -7.9779      2.00000
     86      -7.8654      2.00000
     87      -7.8319      2.00000
     88      -7.7111      2.00000
     89      -7.4882      2.00000
     90      -7.4248      2.00000
     91      -7.3695      2.00000
     92      -7.2569      2.00000
     93      -7.2238      2.00000
     94      -7.1030      2.00000
     95      -6.8798      2.00000
     96      -6.8164      2.00000
     97      -6.7611      2.00000
     98      -6.6487      2.00000
     99      -6.6156      2.00000
    100      -6.4948      2.00000
    101      -6.2670      2.00000
    102      -6.2025      2.00000
    103      -6.1494      2.00000
    104      -6.0396      2.00000
    105      -6.0051      2.00000
    106      -5.8844      2.00000
    107      -5.6284      2.00000
    108      -5.5457      2.00000
    109      -5.5078      2.00000
    110      -5.4210      2.00000
    111      -5.3653      2.00000
    112      -5.2515      2.00000
    113      -4.9751      2.00000
    114      -4.8400      2.00000
    115      -4.6871      2.00000
    116      -4.6074      2.00000
    117      -4.3673      2.00000
    118      -4.3047      2.00000
    119      -4.1221      2.00000
    120      -4.0592      1.89345
    121      -3.9235     -0.04853
    122      -3.7114      0.00000
    123      -3.4792      0.00000
    124      -3.4684      0.00000
    125      -2.8723      0.00000
    126      -2.7066      0.00000
    127      -2.5765      0.00000
    128      -2.3722      0.00000
    129      -2.2920      0.00000
    130      -2.1510      0.00000
    131      -2.0420      0.00000
    132      -1.7793      0.00000
    133      -1.6839      0.00000
    134      -1.6082      0.00000
    135      -1.5716      0.00000
    136      -1.4724      0.00000
    137      -1.4209      0.00000
    138      -1.2173      0.00000
    139      -1.1639      0.00000
    140      -1.0031      0.00000
    141      -0.9607      0.00000
    142      -0.8110      0.00000
    143      -0.7929      0.00000
    144      -0.6076      0.00000
    145      -0.5541      0.00000
    146      -0.3849      0.00000
    147      -0.3528      0.00000
    148      -0.3346      0.00000
    149      -0.2011      0.00000
    150      -0.1374      0.00000
    151       0.0549      0.00000
    152       0.1408      0.00000
    153       0.1896      0.00000
    154       0.2236      0.00000
    155       0.2577      0.00000
    156       0.4075      0.00000
    157       0.5912      0.00000
    158       0.6634      0.00000
    159       0.7623      0.00000
    160       0.8311      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.3894      2.00000
      2     -25.3765      2.00000
      3     -24.6389      2.00000
      4     -24.6262      2.00000
      5     -24.0232      2.00000
      6     -24.0106      2.00000
      7     -23.4141      2.00000
      8     -23.4015      2.00000
      9     -22.8049      2.00000
     10     -22.7923      2.00000
     11     -22.1959      2.00000
     12     -22.1833      2.00000
     13     -21.5874      2.00000
     14     -21.5748      2.00000
     15     -20.9793      2.00000
     16     -20.9668      2.00000
     17     -20.3713      2.00000
     18     -20.3588      2.00000
     19     -19.7630      2.00000
     20     -19.7504      2.00000
     21     -19.1562      2.00000
     22     -19.1437      2.00000
     23     -18.5771      2.00000
     24     -18.5664      2.00000
     25     -17.0896      2.00000
     26     -17.0880      2.00000
     27     -16.2663      2.00000
     28     -16.2628      2.00000
     29     -15.6287      2.00000
     30     -15.6248      2.00000
     31     -15.0172      2.00000
     32     -15.0132      2.00000
     33     -14.4079      2.00000
     34     -14.4039      2.00000
     35     -13.7989      2.00000
     36     -13.7949      2.00000
     37     -13.1903      2.00000
     38     -13.1863      2.00000
     39     -12.5821      2.00000
     40     -12.5781      2.00000
     41     -11.9741      2.00000
     42     -11.9701      2.00000
     43     -11.9444      2.00000
     44     -11.9397      2.00000
     45     -11.8191      2.00000
     46     -11.7422      2.00000
     47     -11.3657      2.00000
     48     -11.3617      2.00000
     49     -11.1653      2.00000
     50     -11.1297      2.00000
     51     -11.0431      2.00000
     52     -11.0117      2.00000
     53     -10.9743      2.00000
     54     -10.9304      2.00000
     55     -10.7505      2.00000
     56     -10.7462      2.00000
     57     -10.5137      2.00000
     58     -10.4841      2.00000
     59     -10.3303      2.00000
     60     -10.2952      2.00000
     61     -10.2778      2.00000
     62     -10.2275      2.00000
     63     -10.0316      2.00000
     64     -10.0246      2.00000
     65      -9.9011      2.00000
     66      -9.8711      2.00000
     67      -9.7169      2.00000
     68      -9.6827      2.00000
     69      -9.6580      2.00000
     70      -9.6077      2.00000
     71      -9.2917      2.00000
     72      -9.2617      2.00000
     73      -9.1076      2.00000
     74      -9.0734      2.00000
     75      -9.0486      2.00000
     76      -8.9983      2.00000
     77      -8.6828      2.00000
     78      -8.6528      2.00000
     79      -8.4986      2.00000
     80      -8.4645      2.00000
     81      -8.4395      2.00000
     82      -8.3891      2.00000
     83      -8.0743      2.00000
     84      -8.0443      2.00000
     85      -7.8901      2.00000
     86      -7.8560      2.00000
     87      -7.8305      2.00000
     88      -7.7801      2.00000
     89      -7.4662      2.00000
     90      -7.4362      2.00000
     91      -7.2820      2.00000
     92      -7.2478      2.00000
     93      -7.2220      2.00000
     94      -7.1716      2.00000
     95      -6.8578      2.00000
     96      -6.8278      2.00000
     97      -6.6738      2.00000
     98      -6.6396      2.00000
     99      -6.6139      2.00000
    100      -6.5636      2.00000
    101      -6.2447      2.00000
    102      -6.2145      2.00000
    103      -6.0631      2.00000
    104      -6.0290      2.00000
    105      -6.0051      2.00000
    106      -5.9552      2.00000
    107      -5.5921      2.00000
    108      -5.5590      2.00000
    109      -5.4196      2.00000
    110      -5.3843      2.00000
    111      -5.3839      2.00000
    112      -5.3424      2.00000
    113      -4.8172      2.00000
    114      -4.7628      2.00000
    115      -4.7377      2.00000
    116      -4.7009      2.00000
    117      -4.3120      2.00000
    118      -4.3018      2.00000
    119      -4.0458      2.00000
    120      -4.0117      0.05234
    121      -4.0076      0.00000
    122      -3.9237      0.00000
    123      -3.4032      0.00000
    124      -3.3924      0.00000
    125      -2.9336      0.00000
    126      -2.8650      0.00000
    127      -2.4972      0.00000
    128      -2.4263      0.00000
    129      -2.2082      0.00000
    130      -2.1350      0.00000
    131      -1.9602      0.00000
    132      -1.8008      0.00000
    133      -1.7497      0.00000
    134      -1.6663      0.00000
    135      -1.4942      0.00000
    136      -1.4600      0.00000
    137      -1.1890      0.00000
    138      -1.1097      0.00000
    139      -0.9591      0.00000
    140      -0.8780      0.00000
    141      -0.8383      0.00000
    142      -0.8367      0.00000
    143      -0.5769      0.00000
    144      -0.5691      0.00000
    145      -0.4940      0.00000
    146      -0.4202      0.00000
    147      -0.2645      0.00000
    148      -0.2246      0.00000
    149      -0.0700      0.00000
    150       0.0252      0.00000
    151       0.0327      0.00000
    152       0.0550      0.00000
    153       0.1131      0.00000
    154       0.3443      0.00000
    155       0.3835      0.00000
    156       0.3843      0.00000
    157       0.4463      0.00000
    158       0.5452      0.00000
    159       0.6404      0.00000
    160       0.7214      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
 10.502  13.972   0.000  -0.001   0.003  -0.000   0.008  -0.012
 13.972  18.589   0.000  -0.002   0.003  -0.000   0.011  -0.015
  0.000   0.000  -4.578   0.000  -0.000   8.953  -0.000   0.000
 -0.001  -0.002   0.000  -4.593   0.017  -0.000   8.976  -0.027
  0.003   0.003  -0.000   0.017  -4.594   0.000  -0.027   8.978
 -0.000  -0.000   8.953  -0.000   0.000 -19.661   0.000  -0.000
  0.008   0.011  -0.000   8.976  -0.027   0.000 -19.695   0.041
 -0.012  -0.015   0.000  -0.027   8.978  -0.000   0.041 -19.697
 total augmentation occupancy for first ion, spin component:           1
  8.616  -3.873   0.000  -0.803   0.876   0.000  -0.151   0.162
 -3.873   1.860   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      4.6495: real time      4.6814
    FORLOC:  cpu time      0.4392: real time      0.4416
    FORNL :  cpu time     16.8683: real time     17.0144
    STRESS:  cpu time     80.4979: real time     81.2249
    FORCOR:  cpu time      1.3988: real time      1.4059
    FORHAR:  cpu time      0.7171: real time      0.7208
    MIXING:  cpu time      0.0499: real time      0.0501
    OFIELD:  cpu time      0.0001: real time      0.0001

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

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

 E6    (eV) :    -3.5226
 E8    (eV) :    -1.1899
 % E8        : 25.25
    FORVDW:  cpu time      0.5892: real time      0.5922

  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
  Hartree344379.53865343398.62970************     0.00000    -0.00000 -1047.65307
  E(xc)    -920.85619  -939.04667  -922.88428     0.00000    -0.00000   -17.62944
  Local  ************************682714.59844     0.00000    -0.00000  4274.58578
  n-local  -401.61967  -332.39979  -394.61663    -0.31052    -0.54589    64.21357
  augment    13.34705    13.81066    13.37567     0.00000     0.00000     0.58758
  Kinetic  3817.19283  4195.18970  3857.02298     0.21441     2.36264   364.74394
  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       2.72198    -0.12565     2.58022     0.00000     0.00000    -3.01358
  in kB       2.06958    -0.09553     1.96180     0.00000     0.00000    -2.29129
  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 -.105E-12 -.165E+04   -.105E+03 0.276E-14 0.166E+04   0.340E+01 0.339E-17 -.241E+01   0.571E-06 -.639E-14 0.145E-02
   0.973E+02 -.143E-12 -.110E+04   -.102E+03 0.274E-14 0.111E+04   0.466E+01 0.146E-17 -.434E+01   -.220E-04 -.150E-13 0.705E-03
   0.973E+02 0.838E-12 -.138E+04   -.102E+03 -.373E-15 0.139E+04   0.462E+01 0.358E-18 -.428E+01   -.226E-04 0.887E-14 0.176E-02
   0.973E+02 -.172E-13 0.173E+02   -.102E+03 0.273E-14 -.126E+02   0.466E+01 -.135E-17 -.434E+01   0.287E-04 0.173E-14 0.181E-02
   0.973E+02 -.355E-13 0.297E+03   -.102E+03 0.117E-14 -.293E+03   0.466E+01 0.312E-18 -.434E+01   0.483E-06 -.367E-14 0.285E-02
   0.973E+02 -.120E-12 0.577E+03   -.102E+03 0.107E-14 -.573E+03   0.466E+01 0.806E-18 -.434E+01   -.593E-05 -.365E-14 0.243E-02
   0.973E+02 0.392E-12 -.263E+03   -.102E+03 0.111E-14 0.267E+03   0.466E+01 -.130E-17 -.434E+01   -.698E-05 -.128E-13 0.134E-03
   0.973E+02 0.509E-12 0.577E+03   -.102E+03 0.394E-14 -.573E+03   0.466E+01 -.262E-18 -.434E+01   -.593E-05 -.620E-14 0.243E-02
   0.973E+02 0.831E-13 0.857E+03   -.102E+03 0.144E-14 -.852E+03   0.466E+01 -.326E-18 -.434E+01   -.190E-06 -.584E-14 0.861E-03
   0.973E+02 -.245E-13 -.263E+03   -.102E+03 0.399E-14 0.267E+03   0.466E+01 0.935E-18 -.434E+01   -.698E-05 0.379E-14 0.134E-03
   0.973E+02 -.675E-13 0.297E+03   -.102E+03 0.205E-14 -.293E+03   0.466E+01 0.270E-18 -.434E+01   0.483E-06 0.489E-14 0.285E-02
   0.973E+02 0.251E-12 0.857E+03   -.102E+03 0.233E-14 -.852E+03   0.466E+01 -.863E-18 -.434E+01   -.190E-06 0.859E-15 0.861E-03
   0.973E+02 0.774E-12 -.543E+03   -.102E+03 0.183E-14 0.547E+03   0.466E+01 0.543E-18 -.434E+01   0.138E-04 -.767E-14 -.102E-02
   0.973E+02 0.106E-12 -.138E+04   -.102E+03 0.358E-14 0.139E+04   0.462E+01 0.904E-19 -.428E+01   -.226E-04 -.153E-13 0.176E-02
   0.970E+02 0.723E-12 0.141E+04   -.102E+03 0.115E-14 -.141E+04   0.416E+01 0.138E-16 -.428E+01   -.264E-03 0.431E-14 -.162E-02
   0.973E+02 0.206E-12 -.823E+03   -.102E+03 0.166E-14 0.827E+03   0.466E+01 -.686E-18 -.434E+01   0.987E-05 0.356E-14 -.726E-03
   0.973E+02 0.970E-13 -.543E+03   -.102E+03 0.333E-15 0.547E+03   0.466E+01 -.324E-18 -.434E+01   0.138E-04 0.965E-15 -.102E-02
   0.973E+02 0.818E-13 -.823E+03   -.102E+03 0.246E-14 0.827E+03   0.466E+01 0.606E-18 -.434E+01   0.987E-05 -.910E-14 -.726E-03
   0.970E+02 0.176E-13 0.141E+04   -.102E+03 0.211E-14 -.141E+04   0.416E+01 0.799E-17 -.428E+01   -.264E-03 0.415E-14 -.162E-02
   0.973E+02 0.539E-13 0.114E+04   -.102E+03 -.373E-16 -.113E+04   0.467E+01 0.226E-17 -.433E+01   0.121E-04 -.360E-14 -.741E-03
   0.973E+02 0.371E-12 0.173E+02   -.102E+03 0.935E-15 -.126E+02   0.466E+01 0.109E-17 -.434E+01   0.287E-04 -.513E-14 0.181E-02
   0.973E+02 0.546E-12 0.114E+04   -.102E+03 0.958E-15 -.113E+04   0.467E+01 0.300E-17 -.433E+01   0.121E-04 0.619E-14 -.741E-03
   0.973E+02 0.126E-11 -.110E+04   -.102E+03 0.113E-14 0.111E+04   0.466E+01 -.138E-17 -.434E+01   -.220E-04 -.175E-16 0.705E-03
   0.100E+03 0.183E-12 -.165E+04   -.105E+03 0.236E-14 0.166E+04   0.340E+01 0.283E-17 -.241E+01   0.571E-06 -.165E-13 0.145E-02
   0.238E+02 0.197E-12 -.832E+02   -.280E+02 0.337E-15 0.872E+02   0.438E+01 -.221E-19 -.412E+01   0.120E-04 -.381E-14 -.838E-04
   0.238E+02 -.209E-13 -.223E+03   -.280E+02 0.351E-15 0.227E+03   0.438E+01 0.260E-19 -.412E+01   0.162E-05 -.346E-14 -.110E-03
   0.238E+02 0.687E-13 -.153E+03   -.280E+02 0.233E-15 0.157E+03   0.438E+01 -.637E-19 -.412E+01   0.141E-04 -.105E-14 -.289E-03
   0.238E+02 -.161E-12 -.132E+02   -.280E+02 0.325E-15 0.173E+02   0.438E+01 -.724E-19 -.412E+01   0.642E-05 -.218E-14 0.350E-03
   0.238E+02 0.179E-13 -.153E+03   -.280E+02 0.315E-15 0.157E+03   0.438E+01 -.743E-19 -.412E+01   0.141E-04 -.651E-15 -.289E-03
   0.238E+02 0.299E-14 -.832E+02   -.280E+02 0.189E-15 0.872E+02   0.438E+01 0.483E-19 -.412E+01   0.120E-04 -.600E-16 -.838E-04
   0.238E+02 0.212E-12 -.293E+03   -.280E+02 0.267E-15 0.297E+03   0.438E+01 -.677E-19 -.412E+01   -.115E-04 0.665E-15 0.277E-03
   0.238E+02 -.747E-14 -.132E+02   -.280E+02 0.309E-15 0.173E+02   0.438E+01 0.973E-19 -.412E+01   0.642E-05 -.579E-15 0.350E-03
   0.238E+02 0.373E-14 0.127E+03   -.280E+02 0.353E-15 -.123E+03   0.438E+01 0.783E-19 -.412E+01   -.147E-04 -.105E-14 0.686E-03
   0.238E+02 0.252E-12 0.568E+02   -.280E+02 0.153E-15 -.527E+02   0.438E+01 -.478E-19 -.412E+01   -.109E-04 -.200E-14 0.693E-03
   0.318E+02 0.359E-13 -.429E+03   -.356E+02 0.415E-15 0.433E+03   0.433E+01 0.239E-19 -.404E+01   0.219E-04 -.136E-14 0.295E-03
   0.239E+02 -.299E-14 0.336E+03   -.281E+02 0.132E-15 -.332E+03   0.439E+01 -.222E-18 -.412E+01   0.560E-05 0.861E-15 -.402E-03
   0.238E+02 0.290E-12 -.223E+03   -.280E+02 0.299E-15 0.227E+03   0.438E+01 -.157E-20 -.412E+01   0.162E-05 0.840E-16 -.110E-03
   0.238E+02 0.149E-13 -.293E+03   -.280E+02 0.316E-15 0.297E+03   0.438E+01 -.757E-19 -.412E+01   -.115E-04 -.335E-14 0.277E-03
   0.237E+02 0.173E-12 -.363E+03   -.279E+02 0.106E-15 0.367E+03   0.439E+01 0.324E-19 -.412E+01   -.154E-04 -.161E-15 0.471E-03
   0.238E+02 0.172E-13 0.127E+03   -.280E+02 0.407E-15 -.123E+03   0.438E+01 0.103E-18 -.412E+01   -.147E-04 -.197E-14 0.686E-03
   0.238E+02 -.120E-13 0.197E+03   -.280E+02 0.287E-15 -.193E+03   0.438E+01 0.390E-19 -.412E+01   -.975E-05 -.205E-14 0.338E-03
   0.318E+02 0.418E-13 -.429E+03   -.356E+02 0.464E-15 0.433E+03   0.433E+01 0.126E-19 -.404E+01   0.219E-04 -.299E-14 0.295E-03
   0.238E+02 -.239E-13 0.568E+02   -.280E+02 0.203E-15 -.527E+02   0.438E+01 -.226E-19 -.412E+01   -.109E-04 -.932E-16 0.693E-03
   0.238E+02 0.239E-12 0.197E+03   -.280E+02 0.312E-15 -.193E+03   0.438E+01 0.475E-19 -.412E+01   -.975E-05 -.986E-15 0.338E-03
   0.238E+02 0.314E-13 0.267E+03   -.280E+02 0.199E-15 -.263E+03   0.438E+01 -.135E-19 -.412E+01   -.137E-05 -.209E-14 -.969E-04
   0.238E+02 0.211E-12 0.267E+03   -.280E+02 0.351E-15 -.263E+03   0.438E+01 0.744E-20 -.412E+01   -.137E-05 0.349E-16 -.969E-04
   0.239E+02 -.254E-13 0.336E+03   -.281E+02 0.105E-15 -.332E+03   0.439E+01 -.277E-18 -.412E+01   0.560E-05 -.494E-15 -.402E-03
   0.237E+02 0.179E-13 -.363E+03   -.279E+02 0.161E-15 0.367E+03   0.439E+01 -.108E-19 -.412E+01   -.154E-04 -.331E-14 0.471E-03
   -.102E+03 -.577E-12 -.142E+04   0.130E+03 -.885E-15 0.140E+04   -.273E+02 -.655E-18 0.263E+02   -.185E-04 0.402E-13 0.196E-02
   -.102E+03 0.530E-14 -.107E+04   0.130E+03 -.283E-15 0.105E+04   -.273E+02 -.174E-17 0.262E+02   0.112E-04 -.321E-16 0.297E-03
   -.102E+03 0.124E-11 -.107E+04   0.130E+03 -.284E-14 0.105E+04   -.273E+02 -.328E-17 0.262E+02   0.112E-04 0.215E-13 0.297E-03
   -.102E+03 -.155E-12 -.142E+04   0.130E+03 -.256E-14 0.140E+04   -.273E+02 -.889E-19 0.263E+02   -.185E-04 0.236E-14 0.196E-02
   -.102E+03 0.499E-12 -.721E+03   0.130E+03 -.104E-14 0.695E+03   -.273E+02 0.237E-17 0.262E+02   0.355E-04 0.282E-13 -.122E-02
   -.102E+03 0.175E-11 0.329E+03   0.130E+03 -.663E-15 -.355E+03   -.273E+02 -.127E-17 0.262E+02   -.375E-04 0.129E-13 0.283E-02
   -.102E+03 0.950E-12 -.371E+03   0.130E+03 -.117E-14 0.345E+03   -.273E+02 0.191E-19 0.262E+02   0.182E-04 0.888E-15 -.104E-02
   -.110E+03 0.141E-12 0.206E+04   0.140E+03 -.105E-14 -.209E+04   -.286E+02 0.165E-17 0.293E+02   -.104E-03 0.210E-13 -.284E-02
   -.110E+03 0.670E-12 0.206E+04   0.140E+03 -.258E-14 -.209E+04   -.286E+02 -.854E-17 0.293E+02   -.104E-03 0.945E-14 -.284E-02
   -.102E+03 -.141E-12 0.173E+04   0.130E+03 -.747E-15 -.175E+04   -.273E+02 -.310E-17 0.262E+02   0.394E-04 0.139E-13 -.137E-02
   -.102E+03 0.430E-12 0.173E+04   0.130E+03 -.231E-14 -.175E+04   -.273E+02 0.168E-17 0.262E+02   0.394E-04 0.268E-13 -.137E-02
   -.102E+03 0.361E-13 0.138E+04   0.130E+03 -.964E-15 -.140E+04   -.273E+02 0.979E-18 0.262E+02   0.207E-04 0.118E-13 0.437E-03
   -.102E+03 0.801E-12 0.138E+04   0.130E+03 -.251E-14 -.140E+04   -.273E+02 0.712E-18 0.262E+02   0.207E-04 0.223E-13 0.437E-03
   -.102E+03 0.107E-12 0.103E+04   0.130E+03 -.129E-14 -.105E+04   -.273E+02 -.257E-17 0.262E+02   0.473E-06 0.143E-13 0.257E-02
   -.102E+03 0.719E-13 0.103E+04   0.130E+03 -.227E-14 -.105E+04   -.273E+02 -.235E-17 0.262E+02   0.473E-06 0.158E-13 0.257E-02
   -.102E+03 -.191E-12 0.679E+03   0.130E+03 -.408E-15 -.704E+03   -.273E+02 -.290E-17 0.262E+02   -.309E-04 0.273E-13 0.364E-02
   -.102E+03 0.117E-11 0.679E+03   0.130E+03 -.301E-14 -.704E+03   -.273E+02 -.201E-17 0.262E+02   -.309E-04 0.167E-13 0.364E-02
   -.102E+03 0.132E-12 0.329E+03   0.130E+03 -.275E-14 -.355E+03   -.273E+02 0.869E-18 0.262E+02   -.375E-04 0.227E-13 0.283E-02
   -.103E+03 -.957E-13 -.177E+04   0.130E+03 -.314E-15 0.174E+04   -.269E+02 0.405E-19 0.268E+02   -.975E-04 0.525E-14 0.215E-02
   -.102E+03 0.475E-13 -.211E+02   0.130E+03 -.755E-15 -.461E+01   -.273E+02 -.417E-18 0.262E+02   0.246E-04 0.226E-13 0.735E-03
   -.102E+03 -.209E-12 -.211E+02   0.130E+03 -.271E-14 -.461E+01   -.273E+02 -.149E-17 0.262E+02   0.246E-04 0.215E-14 0.735E-03
   -.102E+03 0.658E-13 -.371E+03   0.130E+03 -.210E-14 0.345E+03   -.273E+02 -.759E-18 0.262E+02   0.182E-04 0.237E-13 -.104E-02
   -.102E+03 -.178E-13 -.721E+03   0.130E+03 -.273E-14 0.695E+03   -.273E+02 -.312E-17 0.262E+02   0.355E-04 0.172E-13 -.122E-02
   -.103E+03 0.394E-12 -.177E+04   0.130E+03 -.181E-14 0.174E+04   -.269E+02 0.738E-18 0.268E+02   -.975E-04 -.970E-14 0.215E-02
 -----------------------------------------------------------------------------------------------
   0.462E+03 0.147E-10 -.419E+03   0.853E-12 0.102E-13 -.455E-12   -.444E+03 0.751E-17 0.438E+03   -.793E-03 0.266E-12 0.363E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -58.14124      0.00000     55.02493        -1.057823     -0.000000      0.778861
    -51.97315      0.00000     49.18745        -0.016364      0.000000      0.086042
    -52.13402      2.37830     52.10619        -0.052874     -0.000000      0.111775
    -39.63697      0.00000     37.51247        -0.015194      0.000000      0.085400
    -33.62975      2.37830     34.59372        -0.015083      0.000000      0.085339
    -33.46887      0.00000     31.67498        -0.015135      0.000000      0.085432
    -39.79784      2.37830     40.43121        -0.015325      0.000000      0.085538
    -30.54570      2.37830     31.67498        -0.015135      0.000000      0.085432
    -30.38483      0.00000     28.75623        -0.015439     -0.000000      0.086063
    -42.72101      0.00000     40.43121        -0.015325     -0.000000      0.085538
    -36.55292      0.00000     34.59372        -0.015083      0.000000      0.085339
    -27.46165      2.37830     28.75623        -0.015439      0.000000      0.086063
    -42.88188      2.37830     43.34996        -0.015383      0.000000      0.085568
    -55.05720      0.00000     52.10619        -0.052874     -0.000000      0.111775
    -21.29356      2.37830     22.91874        -0.959778     -0.000000      0.925994
    -45.96593      2.37830     46.26870        -0.015326     -0.000000      0.085421
    -45.80506      0.00000     43.34996        -0.015383      0.000000      0.085568
    -48.88910      0.00000     46.26870        -0.015326      0.000000      0.085421
    -24.21674      0.00000     22.91874        -0.959778      0.000000      0.925994
    -27.30078      0.00000     25.83749        -0.034211     -0.000000      0.099514
    -36.71379      2.37830     37.51247        -0.015194      0.000000      0.085400
    -24.37761      2.37830     25.83749        -0.034211      0.000000      0.099514
    -49.04998      2.37830     49.18745        -0.016364      0.000000      0.086042
    -55.21807      2.37830     55.02493        -1.057823      0.000000      0.778861
    -40.59127      2.37830     41.18211        -0.098019      0.000000     -0.316386
    -49.68253      0.00000     47.01960        -0.097921      0.000000     -0.316495
    -43.67531      2.37830     44.10086        -0.097951      0.000000     -0.316466
    -37.50722      2.37830     38.26337        -0.098084      0.000000     -0.316275
    -46.59849      0.00000     44.10086        -0.097951      0.000000     -0.316466
    -43.51444      0.00000     41.18211        -0.098019      0.000000     -0.316386
    -49.84340      2.37830     49.93835        -0.097135      0.000000     -0.316628
    -40.43039      0.00000     38.26337        -0.098084     -0.000000     -0.316275
    -34.26230      0.00000     32.42588        -0.098060      0.000000     -0.316213
    -34.42317      2.37830     35.34462        -0.098095     -0.000000     -0.316200
    -58.93467      0.00000     55.77584         0.255456      0.000000     -0.489707
    -22.08699      2.37830     23.66965        -0.132343      0.000000     -0.362362
    -46.75936      2.37830     47.01960        -0.097921      0.000000     -0.316495
    -52.76658      0.00000     49.93835        -0.097135      0.000000     -0.316628
    -52.92745      2.37830     52.85709        -0.082312      0.000000     -0.325256
    -31.33913      2.37830     32.42588        -0.098060      0.000000     -0.316213
    -31.17826      0.00000     29.50714        -0.098045     -0.000000     -0.316238
    -56.01150      2.37830     55.77584         0.255456      0.000000     -0.489707
    -37.34635      0.00000     35.34462        -0.098095      0.000000     -0.316200
    -28.25508      2.37830     29.50714        -0.098045     -0.000000     -0.316238
    -28.09421      0.00000     26.58839        -0.098480     -0.000000     -0.315404
    -25.17104      2.37830     26.58839        -0.098480     -0.000000     -0.315404
    -25.01016      0.00000     23.66965        -0.132343      0.000000     -0.362362
    -55.85063      0.00000     52.85709        -0.082312     -0.000000     -0.325256
    -51.29157      2.37830     51.30889         0.139870     -0.000000      0.212083
    -51.13069      0.00000     48.39014         0.113971     -0.000000      0.230320
    -48.20752      2.37830     48.39014         0.113971      0.000000      0.230320
    -54.21474      0.00000     51.30889         0.139870      0.000000      0.212083
    -45.12347      2.37830     45.47140         0.113322     -0.000000      0.230981
    -35.87134      2.37830     36.71517         0.113313     -0.000000      0.230639
    -42.03943      2.37830     42.55266         0.113348      0.000000      0.230959
    -23.37428      0.00000     22.12144         1.129215      0.000000     -0.650775
    -20.45111      2.37830     22.12144         1.129215      0.000000     -0.650775
    -26.45833      0.00000     25.04019         0.132178     -0.000000      0.223748
    -23.53515      2.37830     25.04019         0.132178     -0.000000      0.223748
    -29.54237      0.00000     27.95893         0.113495     -0.000000      0.231621
    -26.61920      2.37830     27.95893         0.113495     -0.000000      0.231621
    -32.62642      0.00000     30.87768         0.113303      0.000000      0.230964
    -29.70324      2.37830     30.87768         0.113303      0.000000      0.230964
    -35.71046      0.00000     33.79642         0.113347      0.000000      0.230684
    -32.78729      2.37830     33.79642         0.113347      0.000000      0.230684
    -38.79451      0.00000     36.71517         0.113313     -0.000000      0.230639
    -57.29879      0.00000     54.22763         0.760212     -0.000000     -0.209308
    -41.87856      0.00000     39.63391         0.113351     -0.000000      0.230767
    -38.95538      2.37830     39.63391         0.113351      0.000000      0.230767
    -44.96260      0.00000     42.55266         0.113348     -0.000000      0.230959
    -48.04665      0.00000     45.47140         0.113322     -0.000000      0.230981
    -54.37561      2.37830     54.22763         0.760212      0.000000     -0.209308
 -----------------------------------------------------------------------------------
    total drift:                               18.049506      0.000000     19.072298


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -481.02083193 eV

  energy  without entropy=     -481.02083193  energy(sigma->0) =     -481.02083193
 


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


    POTLOK:  cpu time      1.1932: real time      1.2007


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


 writing wavefunctions
     LOOP+:  cpu time   1035.9376: real time   1044.8520
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -4.039908;  240.000000 electrons
         Band energy:-0.285179E+04;  BLOECHL correction:   -0.012256

 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):     1118.076
                            User time (sec):     1061.383
                          System time (sec):       56.693
                         Elapsed time (sec):     1128.147
  
                   Maximum memory used (kb):     1041576.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       283929
                          Major page faults:          111
                 Voluntary context switches:         1599
