 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.28  03:37:11
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   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  0.284  0.000  0.015-  43 1.09  74 1.16
   2  0.690  0.250  0.515-  46 1.09  69 1.16
   3  0.651  0.000  0.015-  48 1.09  68 1.16
   4  0.415  0.500  0.015-  54 1.09  84 1.16
   5  0.572  0.500  0.015-  52 1.09  95 1.16
   6  0.441  0.000  0.015-  59 1.09  86 1.16
   7  0.480  0.250  0.515-  60 1.09  87 1.16
   8  0.467  0.500  0.015-  63 1.09  88 1.16
   9  0.507  0.750  0.515-  45 1.09  72 1.16
  10  0.428  0.250  0.515-  51 1.09  83 1.16
  11  0.664  0.750  0.515-  61 1.09  67 1.16
  12  0.493  0.000  0.015-  35 1.09  90 1.16
  13  0.533  0.250  0.515-  36 1.09  91 1.16
  14  0.598  0.000  0.015-  42 1.09  70 1.16
  15  0.638  0.250  0.515-  41 1.09  66 1.16
  16  0.520  0.500  0.015-  39 1.09  92 1.16
  17  0.559  0.750  0.515-  40 1.09  93 1.16
  18  0.546  0.000  0.015-  53 1.09  94 1.16
  19  0.585  0.250  0.515-  64 1.09  73 1.16
  20  0.625  0.500  0.015-  62 1.09  65 1.16
  21  0.388  0.000  0.015-  50 1.09  82 1.16
  22  0.454  0.750  0.515-  55 1.09  85 1.16
  23  0.336  0.000  0.015-  58 1.09  78 1.16
  24  0.323  0.250  0.515-  38 1.09  75 1.16
  25  0.297  0.750  0.515-  37 1.09  96 1.16
  26  0.402  0.750  0.515-  47 1.09  81 1.16
  27  0.362  0.500  0.015-  49 1.09  80 1.16
  28  0.612  0.750  0.515-  57 1.09  71 1.16
  29  0.349  0.750  0.515-  33 1.09  77 1.16
  30  0.375  0.250  0.515-  56 1.09  79 1.16
  31  0.677  0.500  0.015-  44 1.09  89 1.16
  32  0.310  0.500  0.015-  34 1.09  76 1.16
  33  0.349  0.750  0.772-  29 1.09
  34  0.310  0.500  0.272-  32 1.09
  35  0.493  0.000  0.272-  12 1.09
  36  0.533  0.250  0.772-  13 1.09
  37  0.297  0.750  0.772-  25 1.09
  38  0.323  0.250  0.772-  24 1.09
  39  0.520  0.500  0.272-  16 1.09
  40  0.559  0.750  0.772-  17 1.09
  41  0.638  0.250  0.772-  15 1.09
  42  0.598  0.000  0.272-  14 1.09
  43  0.284  0.000  0.272-   1 1.09
  44  0.677  0.500  0.272-  31 1.09
  45  0.507  0.750  0.772-   9 1.09
  46  0.690  0.250  0.772-   2 1.09
  47  0.402  0.750  0.772-  26 1.09
  48  0.651  0.000  0.272-   3 1.09
  49  0.362  0.500  0.272-  27 1.09
  50  0.388  0.000  0.272-  21 1.09
  51  0.428  0.250  0.772-  10 1.09
  52  0.572  0.500  0.272-   5 1.09
  53  0.546  0.000  0.272-  18 1.09
  54  0.415  0.500  0.272-   4 1.09
  55  0.454  0.750  0.772-  22 1.09
  56  0.375  0.250  0.772-  30 1.09
  57  0.612  0.750  0.772-  28 1.09
  58  0.336  0.000  0.272-  23 1.09
  59  0.441  0.000  0.272-   6 1.09
  60  0.480  0.250  0.772-   7 1.09
  61  0.664  0.750  0.772-  11 1.09
  62  0.625  0.500  0.272-  20 1.09
  63  0.467  0.500  0.272-   8 1.09
  64  0.585  0.250  0.772-  19 1.09
  65  0.625  0.500  0.741-  20 1.16
  66  0.638  0.250  0.241-  15 1.16
  67  0.664  0.750  0.241-  11 1.16
  68  0.651  0.000  0.741-   3 1.16
  69  0.690  0.250  0.241-   2 1.16
  70  0.598  0.000  0.741-  14 1.16
  71  0.612  0.750  0.241-  28 1.16
  72  0.507  0.750  0.241-   9 1.16
  73  0.585  0.250  0.241-  19 1.16
  74  0.284  0.000  0.741-   1 1.16
  75  0.323  0.250  0.241-  24 1.16
  76  0.310  0.500  0.741-  32 1.16
  77  0.349  0.750  0.241-  29 1.16
  78  0.336  0.000  0.741-  23 1.16
  79  0.375  0.250  0.241-  30 1.16
  80  0.362  0.500  0.741-  27 1.16
  81  0.402  0.750  0.241-  26 1.16
  82  0.388  0.000  0.741-  21 1.16
  83  0.428  0.250  0.241-  10 1.16
  84  0.415  0.500  0.741-   4 1.16
  85  0.454  0.750  0.241-  22 1.16
  86  0.441  0.000  0.741-   6 1.16
  87  0.480  0.250  0.241-   7 1.16
  88  0.467  0.500  0.741-   8 1.16
  89  0.677  0.500  0.741-  31 1.16
  90  0.493  0.000  0.741-  12 1.16
  91  0.533  0.250  0.241-  13 1.16
  92  0.520  0.500  0.741-  16 1.16
  93  0.559  0.750  0.241-  17 1.16
  94  0.546  0.000  0.741-  18 1.16
  95  0.572  0.500  0.741-   5 1.16
  96  0.297  0.750  0.241-  25 1.16
 
  Warning from LATTYP: Monoclinic adjustment (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    10.3271745461
 B/A-ratio  =     0.4111698715
 C/A-ratio  =     6.8315413412
 COS(beta)  =    -0.0167726365
  
  Lattice vectors:
  
 A1 = (  -4.0186300621,   9.5132090553,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.2462230307)
 A3 = ( -64.5202722586, -28.5396271659,   0.0000000000)


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

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


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

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    3093.3100

  direct lattice vectors                    reciprocal lattice vectors
    76.576162445  0.000000000  0.000000000     0.013058894  0.005516421  0.000000000
    -4.018630062  9.513209055  0.000000000     0.000000000  0.105117000  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    76.576162445 10.327174546  4.246223031     0.014176234  0.105117000  0.235503409

  position of ions in fractional coordinates (direct lattice)
     0.283524683  0.000000000  0.014532289
     0.690235884  0.250000000  0.514532289
     0.650876736  0.000000000  0.014532289
     0.414721845  0.500000000  0.014532289
     0.572158439  0.500000000  0.014532289
     0.440961277  0.000000000  0.014532289
     0.480320426  0.250000000  0.514532289
     0.467200710  0.500000000  0.014532289
     0.506559858  0.750000000  0.514532289
     0.427841561  0.250000000  0.514532289
     0.663996452  0.750000000  0.514532289
     0.493440142  0.000000000  0.014532289
     0.532799290  0.250000000  0.514532289
     0.598397871  0.000000000  0.014532289
     0.637757020  0.250000000  0.514532289
     0.519679574  0.500000000  0.014532289
     0.559038723  0.750000000  0.514532289
     0.545919007  0.000000000  0.014532289
     0.585278155  0.250000000  0.514532289
     0.624637303  0.500000000  0.014532289
     0.388482413  0.000000000  0.014532289
     0.454080993  0.750000000  0.514532289
     0.336003548  0.000000000  0.014532289
     0.322883832  0.250000000  0.514532289
     0.296644400  0.750000000  0.514532289
     0.401602129  0.750000000  0.514532289
     0.362242980  0.500000000  0.014532289
     0.611517587  0.750000000  0.514532289
     0.349123264  0.750000000  0.514532289
     0.375362697  0.250000000  0.514532289
     0.677116168  0.500000000  0.014532289
     0.309764116  0.500000000  0.014532289
     0.349123264  0.750000000  0.771801134
     0.309764116  0.500000000  0.271801134
     0.493440142  0.000000000  0.271801134
     0.532799290  0.250000000  0.771801134
     0.296644400  0.750000000  0.771801134
     0.322883832  0.250000000  0.771801134
     0.519679574  0.500000000  0.271801134
     0.559038723  0.750000000  0.771801134
     0.637757020  0.250000000  0.771801134
     0.598397871  0.000000000  0.271801134
     0.283524683  0.000000000  0.271801134
     0.677116168  0.500000000  0.271801134
     0.506559858  0.750000000  0.771801134
     0.690235884  0.250000000  0.771801134
     0.401602129  0.750000000  0.771801134
     0.650876736  0.000000000  0.271801134
     0.362242980  0.500000000  0.271801134
     0.388482413  0.000000000  0.271801134
     0.427841561  0.250000000  0.771801134
     0.572158439  0.500000000  0.271801134
     0.545919007  0.000000000  0.271801134
     0.414721845  0.500000000  0.271801134
     0.454080993  0.750000000  0.771801134
     0.375362697  0.250000000  0.771801134
     0.611517587  0.750000000  0.771801134
     0.336003548  0.000000000  0.271801134
     0.440961277  0.000000000  0.271801134
     0.480320426  0.250000000  0.771801134
     0.663996452  0.750000000  0.771801134
     0.624637303  0.500000000  0.271801134
     0.467200710  0.500000000  0.271801134
     0.585278155  0.250000000  0.771801134
     0.624637303  0.500000000  0.741366530
     0.637757020  0.250000000  0.241366530
     0.663996452  0.750000000  0.241366530
     0.650876736  0.000000000  0.741366530
     0.690235884  0.250000000  0.241366530
     0.598397871  0.000000000  0.741366530
     0.611517587  0.750000000  0.241366530
     0.506559858  0.750000000  0.241366530
     0.585278155  0.250000000  0.241366530
     0.283524683  0.000000000  0.741366530
     0.322883832  0.250000000  0.241366530
     0.309764116  0.500000000  0.741366530
     0.349123264  0.750000000  0.241366530
     0.336003548  0.000000000  0.741366530
     0.375362697  0.250000000  0.241366530
     0.362242980  0.500000000  0.741366530
     0.401602129  0.750000000  0.241366530
     0.388482413  0.000000000  0.741366530
     0.427841561  0.250000000  0.241366530
     0.414721845  0.500000000  0.741366530
     0.454080993  0.750000000  0.241366530
     0.440961277  0.000000000  0.741366530
     0.480320426  0.250000000  0.241366530
     0.467200710  0.500000000  0.741366530
     0.677116168  0.500000000  0.741366530
     0.493440142  0.000000000  0.741366530
     0.532799290  0.250000000  0.241366530
     0.519679574  0.500000000  0.741366530
     0.559038723  0.750000000  0.241366530
     0.545919007  0.000000000  0.741366530
     0.572158439  0.500000000  0.741366530
     0.296644400  0.750000000  0.241366530

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.013058894  0.005516421  0.000000000     1.000000000 -0.000000000  0.000000000
     0.000000000  0.021023400  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.014176234  0.021023400  0.047100682

  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
  0.000000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      4.000000
  0.000000  0.400000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      4.000000
  0.000000  0.400000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.021023  0.000000      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.000000  0.021023  0.047101      4.000000
  0.000000  0.042047  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.000000  0.021023  0.094201      4.000000
  0.000000  0.042047  0.094201      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    212
   number of dos      NEDOS =    301   number of ions     NIONS =     96
   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=  13732
   dimension x,y,z NGX =   750 NGY =  108 NGZ =   42
   dimension x,y,z NGXF=  1500 NGYF=  216 NGZF=   84
   support grid    NGXF=  1500 NGYF=  216 NGZF=   84
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  16.28, 17.39, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.56, 34.77, 32.89 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. 187.31 25.26 10.39*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=  -0.134E-24a.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 =     320.0000    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  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.12E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      32.22       217.44
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.768511  1.452276  8.035735  0.590610
  Thomas-Fermi vector in A             =   1.869300
 
 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 =      F    correct potential (dipole corrections)
   IDIPOL =      0    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           52
 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 :     3093.31
      direct lattice vectors                 reciprocal lattice vectors
    76.576162445  0.000000000  0.000000000     0.013058894  0.005516421  0.000000000
    -4.018630062  9.513209055  0.000000000     0.000000000  0.105117000  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    76.576162445 10.327174546  4.246223031     0.014176234  0.105117000  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     3093.31
      direct lattice vectors                 reciprocal lattice vectors
    76.576162445  0.000000000  0.000000000     0.013058894  0.005516421  0.000000000
    -4.018630062  9.513209055  0.000000000     0.000000000  0.105117000  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  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
   0.00000000  0.02102340  0.00000000       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.00000000  0.02102340  0.04710068       0.160
   0.00000000  0.04204680  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.00000000  0.02102340  0.09420136       0.160
   0.00000000  0.04204680  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.00000000  0.20000000  0.20000000       0.160
   0.00000000  0.40000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.00000000  0.20000000  0.40000000       0.160
   0.00000000  0.40000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.28352468  0.00000000  0.01453229
   0.69023588  0.25000000  0.51453229
   0.65087674  0.00000000  0.01453229
   0.41472184  0.50000000  0.01453229
   0.57215844  0.50000000  0.01453229
   0.44096128  0.00000000  0.01453229
   0.48032043  0.25000000  0.51453229
   0.46720071  0.50000000  0.01453229
   0.50655986  0.75000000  0.51453229
   0.42784156  0.25000000  0.51453229
   0.66399645  0.75000000  0.51453229
   0.49344014  0.00000000  0.01453229
   0.53279929  0.25000000  0.51453229
   0.59839787  0.00000000  0.01453229
   0.63775702  0.25000000  0.51453229
   0.51967957  0.50000000  0.01453229
   0.55903872  0.75000000  0.51453229
   0.54591901  0.00000000  0.01453229
   0.58527816  0.25000000  0.51453229
   0.62463730  0.50000000  0.01453229
   0.38848241  0.00000000  0.01453229
   0.45408099  0.75000000  0.51453229
   0.33600355  0.00000000  0.01453229
   0.32288383  0.25000000  0.51453229
   0.29664440  0.75000000  0.51453229
   0.40160213  0.75000000  0.51453229
   0.36224298  0.50000000  0.01453229
   0.61151759  0.75000000  0.51453229
   0.34912326  0.75000000  0.51453229
   0.37536270  0.25000000  0.51453229
   0.67711617  0.50000000  0.01453229
   0.30976412  0.50000000  0.01453229
   0.34912326  0.75000000  0.77180113
   0.30976412  0.50000000  0.27180113
   0.49344014  0.00000000  0.27180113
   0.53279929  0.25000000  0.77180113
   0.29664440  0.75000000  0.77180113
   0.32288383  0.25000000  0.77180113
   0.51967957  0.50000000  0.27180113
   0.55903872  0.75000000  0.77180113
   0.63775702  0.25000000  0.77180113
   0.59839787  0.00000000  0.27180113
   0.28352468  0.00000000  0.27180113
   0.67711617  0.50000000  0.27180113
   0.50655986  0.75000000  0.77180113
   0.69023588  0.25000000  0.77180113
   0.40160213  0.75000000  0.77180113
   0.65087674  0.00000000  0.27180113
   0.36224298  0.50000000  0.27180113
   0.38848241  0.00000000  0.27180113
   0.42784156  0.25000000  0.77180113
   0.57215844  0.50000000  0.27180113
   0.54591901  0.00000000  0.27180113
   0.41472184  0.50000000  0.27180113
   0.45408099  0.75000000  0.77180113
   0.37536270  0.25000000  0.77180113
   0.61151759  0.75000000  0.77180113
   0.33600355  0.00000000  0.27180113
   0.44096128  0.00000000  0.27180113
   0.48032043  0.25000000  0.77180113
   0.66399645  0.75000000  0.77180113
   0.62463730  0.50000000  0.27180113
   0.46720071  0.50000000  0.27180113
   0.58527816  0.25000000  0.77180113
   0.62463730  0.50000000  0.74136653
   0.63775702  0.25000000  0.24136653
   0.66399645  0.75000000  0.24136653
   0.65087674  0.00000000  0.74136653
   0.69023588  0.25000000  0.24136653
   0.59839787  0.00000000  0.74136653
   0.61151759  0.75000000  0.24136653
   0.50655986  0.75000000  0.24136653
   0.58527816  0.25000000  0.24136653
   0.28352468  0.00000000  0.74136653
   0.32288383  0.25000000  0.24136653
   0.30976412  0.50000000  0.74136653
   0.34912326  0.75000000  0.24136653
   0.33600355  0.00000000  0.74136653
   0.37536270  0.25000000  0.24136653
   0.36224298  0.50000000  0.74136653
   0.40160213  0.75000000  0.24136653
   0.38848241  0.00000000  0.74136653
   0.42784156  0.25000000  0.24136653
   0.41472184  0.50000000  0.74136653
   0.45408099  0.75000000  0.24136653
   0.44096128  0.00000000  0.74136653
   0.48032043  0.25000000  0.24136653
   0.46720071  0.50000000  0.74136653
   0.67711617  0.50000000  0.74136653
   0.49344014  0.00000000  0.74136653
   0.53279929  0.25000000  0.24136653
   0.51967957  0.50000000  0.74136653
   0.55903872  0.75000000  0.24136653
   0.54591901  0.00000000  0.74136653
   0.57215844  0.50000000  0.74136653
   0.29664440  0.75000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  21.71123222  0.00000000  0.06170734
  51.85095768  2.37830226  2.18481886
  49.84164265  0.00000000  0.06170734
  29.74849234  4.75660453  0.06170734
  41.80438253  4.75660453  0.06170734
  33.76712240  0.00000000  0.06170734
  35.77643743  2.37830226  2.18481886
  33.76712240  4.75660453  0.06170734
  35.77643743  7.13490679  2.18481886
  31.75780737  2.37830226  2.18481886
  47.83232762  7.13490679  2.18481886
  37.78575246  0.00000000  0.06170734
  39.79506750  2.37830226  2.18481886
  45.82301259  0.00000000  0.06170734
  47.83232762  2.37830226  2.18481886
  37.78575246  4.75660453  0.06170734
  39.79506750  7.13490679  2.18481886
  41.80438253  0.00000000  0.06170734
  43.81369756  2.37830226  2.18481886
  45.82301259  4.75660453  0.06170734
  29.74849234  0.00000000  0.06170734
  31.75780737  7.13490679  2.18481886
  25.72986228  0.00000000  0.06170734
  23.72054725  2.37830226  2.18481886
  19.70191719  7.13490679  2.18481886
  27.73917731  7.13490679  2.18481886
  25.72986228  4.75660453  0.06170734
  43.81369756  7.13490679  2.18481886
  23.72054725  7.13490679  2.18481886
  27.73917731  2.37830226  2.18481886
  49.84164265  4.75660453  0.06170734
  21.71123222  4.75660453  0.06170734
  23.72054725  7.13490679  3.27723975
  21.71123222  4.75660453  1.15412824
  37.78575246  0.00000000  1.15412824
  39.79506750  2.37830226  3.27723975
  19.70191719  7.13490679  3.27723975
  23.72054725  2.37830226  3.27723975
  37.78575246  4.75660453  1.15412824
  39.79506750  7.13490679  3.27723975
  47.83232762  2.37830226  3.27723975
  45.82301259  0.00000000  1.15412824
  21.71123222  0.00000000  1.15412824
  49.84164265  4.75660453  1.15412824
  35.77643743  7.13490679  3.27723975
  51.85095768  2.37830226  3.27723975
  27.73917731  7.13490679  3.27723975
  49.84164265  0.00000000  1.15412824
  25.72986228  4.75660453  1.15412824
  29.74849234  0.00000000  1.15412824
  31.75780737  2.37830226  3.27723975
  41.80438253  4.75660453  1.15412824
  41.80438253  0.00000000  1.15412824
  29.74849234  4.75660453  1.15412824
  31.75780737  7.13490679  3.27723975
  27.73917731  2.37830226  3.27723975
  43.81369756  7.13490679  3.27723975
  25.72986228  0.00000000  1.15412824
  33.76712240  0.00000000  1.15412824
  35.77643743  2.37830226  3.27723975
  47.83232762  7.13490679  3.27723975
  45.82301259  4.75660453  1.15412824
  33.76712240  4.75660453  1.15412824
  43.81369756  2.37830226  3.27723975
  45.82301259  4.75660453  3.14800763
  47.83232762  2.37830226  1.02489612
  47.83232762  7.13490679  1.02489612
  49.84164265  0.00000000  3.14800763
  51.85095768  2.37830226  1.02489612
  45.82301259  0.00000000  3.14800763
  43.81369756  7.13490679  1.02489612
  35.77643743  7.13490679  1.02489612
  43.81369756  2.37830226  1.02489612
  21.71123222  0.00000000  3.14800763
  23.72054725  2.37830226  1.02489612
  21.71123222  4.75660453  3.14800763
  23.72054725  7.13490679  1.02489612
  25.72986228  0.00000000  3.14800763
  27.73917731  2.37830226  1.02489612
  25.72986228  4.75660453  3.14800763
  27.73917731  7.13490679  1.02489612
  29.74849234  0.00000000  3.14800763
  31.75780737  2.37830226  1.02489612
  29.74849234  4.75660453  3.14800763
  31.75780737  7.13490679  1.02489612
  33.76712240  0.00000000  3.14800763
  35.77643743  2.37830226  1.02489612
  33.76712240  4.75660453  3.14800763
  49.84164265  4.75660453  3.14800763
  37.78575246  0.00000000  3.14800763
  39.79506750  2.37830226  1.02489612
  37.78575246  4.75660453  3.14800763
  39.79506750  7.13490679  1.02489612
  41.80438253  0.00000000  3.14800763
  41.80438253  4.75660453  3.14800763
  19.70191719  7.13490679  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  189931
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:  189760
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:  189855
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  189791
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:  189736
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:  189706
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  189408
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:  189440
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:  189485

 maximum and minimum number of plane-waves per node :     47684    47263

 maximum number of plane-waves:    189931
 maximum index in each direction: 
   IXMAX=  187   IYMAX=   25   IZMAX=   10
   IXMIN= -187   IYMIN=  -25   IZMIN=  -10


 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   780273. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     155640. kBytes
   fftplans  :      83815. kBytes
   grid      :     145539. kBytes
   one-center:         73. kBytes
   wavefun   :     365206. kBytes
 
     INWAV:  cpu time     17.5207: real time     17.6108
 Broyden mixing: mesh for mixing (old mesh)
   NGX =375   NGY = 51   NGZ = 21
  (NGX  =***   NGY  =216   NGZ  = 84)
  gives a total of 401625 points

 initial charge density was supplied:
 number of electron     319.9999998 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          939 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.122
 Maximum number of real-space cells 1x 4x 8
 Maximum number of reciprocal cells12x 2x 1

    FEWALD:  cpu time      0.0035: real time      0.0035


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




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


    POTLOK:  cpu time      1.2961: real time      1.3034
    SETDIJ:  cpu time      0.0131: real time      0.0135
     EDDAV:  cpu time    227.9018: real time    229.7520
 BZINTS: Fermi energy:   -6.742897;  320.000000 electrons
         Band energy:-0.364923E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0075: real time      0.0076
    CHARGE:  cpu time      6.3138: real time      6.3518
    MIXING:  cpu time      0.0453: real time      0.0456
    --------------------------------------------
      LOOP:  cpu time    235.5779: real time    237.4740

 eigenvalue-minimisations  :  4432
 total energy-change (2. order) :-0.6398143E+03  (-0.2324458E-05)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778254 magnetization 

 Broyden mixing:
  rms(total) = 0.85455E-03    rms(broyden)= 0.85454E-03
  rms(prec ) = 0.86458E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422971.36887219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38848254
  PAW double counting   =     28902.17076651   -28968.89343730
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3649.22988828
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81426139 eV

  energy without entropy =     -639.81426139  energy(sigma->0) =     -639.81426139


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




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


    POTLOK:  cpu time      1.2911: real time      1.2981
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time    224.3376: real time    226.1134
 BZINTS: Fermi energy:   -6.743043;  320.000000 electrons
         Band energy:-0.364922E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0092: real time      0.0092
    CHARGE:  cpu time      6.3290: real time      6.3676
    MIXING:  cpu time      0.0409: real time      0.0412
    --------------------------------------------
      LOOP:  cpu time    232.0202: real time    233.8421

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) : 0.4572365E-05  (-0.5723747E-06)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778449 magnetization 

 Broyden mixing:
  rms(total) = 0.49304E-03    rms(broyden)= 0.49304E-03
  rms(prec ) = 0.49945E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9138
  1.9138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422971.37600590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38862317
  PAW double counting   =     28902.17298678   -28968.89565239
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3649.22289580
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81425682 eV

  energy without entropy =     -639.81425682  energy(sigma->0) =     -639.81425682


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




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


    POTLOK:  cpu time      1.2875: real time      1.2958
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time    214.9633: real time    216.7039
 BZINTS: Fermi energy:   -6.743151;  320.000000 electrons
         Band energy:-0.364921E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0070: real time      0.0071
    CHARGE:  cpu time      6.3511: real time      6.3908
    MIXING:  cpu time      0.0426: real time      0.0428
    --------------------------------------------
      LOOP:  cpu time    222.6611: real time    224.4499

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) : 0.2921719E-05  (-0.5045941E-06)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778418 magnetization 

 Broyden mixing:
  rms(total) = 0.15528E-03    rms(broyden)= 0.15528E-03
  rms(prec ) = 0.15826E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5855
  1.2217  1.9494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422971.38684531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38887492
  PAW double counting   =     28902.18210883   -28968.90480893
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3649.21227073
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81425389 eV

  energy without entropy =     -639.81425389  energy(sigma->0) =     -639.81425389


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




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


    POTLOK:  cpu time      1.2759: real time      1.2843
    SETDIJ:  cpu time      0.0099: real time      0.0099
     EDDAV:  cpu time    159.0797: real time    160.4045
 BZINTS: Fermi energy:   -6.743282;  320.000000 electrons
         Band energy:-0.364921E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0070: real time      0.0070
    --------------------------------------------
      LOOP:  cpu time    160.3724: real time    161.7057

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.1635235E-06  (-0.1105900E-06)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778418 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422971.38867497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38884321
  PAW double counting   =     28902.18325583   -28968.90594677
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3649.21041835
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81425373 eV

  energy without entropy =     -639.81425373  energy(sigma->0) =     -639.81425373


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




 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 -58.6676       2 -58.6677       3 -58.6892       4 -58.6865       5 -58.6871
       6 -58.6869       7 -58.6873       8 -58.6872       9 -58.6867      10 -58.6871
      11 -58.6788      12 -58.6868      13 -58.6870      14 -58.6866      15 -58.6861
      16 -58.6873      17 -58.6871      18 -58.6866      19 -58.6866      20 -58.6867
      21 -58.6870      22 -58.6867      23 -58.6865      24 -58.6884      25 -58.6785
      26 -58.6865      27 -58.6862      28 -58.6870      29 -58.6866      30 -58.6869
      31 -58.6780      32 -58.6783      33 -42.3581      34 -42.3729      35 -42.3580
      36 -42.3583      37 -42.3713      38 -42.3526      39 -42.3585      40 -42.3584
      41 -42.3576      42 -42.3579      43 -42.3911      44 -42.3708      45 -42.3580
      46 -42.3912      47 -42.3578      48 -42.3534      49 -42.3576      50 -42.3583
      51 -42.3584      52 -42.3584      53 -42.3579      54 -42.3579      55 -42.3579
      56 -42.3582      57 -42.3584      58 -42.3579      59 -42.3583      60 -42.3585
      61 -42.3734      62 -42.3582      63 -42.3584      64 -42.3579      65 -72.2771
      66 -72.2764      67 -72.2817      68 -72.2777      69 -72.2847      70 -72.2769
      71 -72.2773      72 -72.2770      73 -72.2769      74 -72.2846      75 -72.2769
      76 -72.2813      77 -72.2770      78 -72.2768      79 -72.2772      80 -72.2765
      81 -72.2768      82 -72.2773      83 -72.2774      84 -72.2768      85 -72.2769
      86 -72.2772      87 -72.2776      88 -72.2775      89 -72.2804      90 -72.2770
      91 -72.2773      92 -72.2776      93 -72.2774      94 -72.2769      95 -72.2774
      96 -72.2810
 
 
 
 E-fermi :  -6.7433     XC(G=0):  -3.2289     alpha+bet : -2.2213

 Fermi energy:        -6.7432817683

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.5895      2.00000
      2     -21.5784      2.00000
      3     -21.5613      2.00000
      4     -21.5396      2.00000
      5     -21.5151      2.00000
      6     -21.4901      2.00000
      7     -21.4810      2.00000
      8     -21.4808      2.00000
      9     -21.4745      2.00000
     10     -21.4735      2.00000
     11     -21.4673      2.00000
     12     -21.4645      2.00000
     13     -21.4614      2.00000
     14     -21.4517      2.00000
     15     -21.4507      2.00000
     16     -21.4435      2.00000
     17     -21.4370      2.00000
     18     -21.4357      2.00000
     19     -21.4275      2.00000
     20     -21.4221      2.00000
     21     -21.4213      2.00000
     22     -21.4161      2.00000
     23     -21.4116      2.00000
     24     -21.4096      2.00000
     25     -21.4093      2.00000
     26     -21.4011      2.00000
     27     -21.3858      2.00000
     28     -21.3706      2.00000
     29     -21.3573      2.00000
     30     -21.3465      2.00000
     31     -21.3388      2.00000
     32     -21.3343      2.00000
     33     -12.5992      2.00000
     34     -12.5952      2.00000
     35     -12.5890      2.00000
     36     -12.5873      2.00000
     37     -12.5868      2.00000
     38     -12.5822      2.00000
     39     -12.5791      2.00000
     40     -12.5786      2.00000
     41     -12.5735      2.00000
     42     -12.5671      2.00000
     43     -12.5666      2.00000
     44     -12.5624      2.00000
     45     -12.5543      2.00000
     46     -12.5531      2.00000
     47     -12.5493      2.00000
     48     -12.5452      2.00000
     49     -12.5433      2.00000
     50     -12.5419      2.00000
     51     -12.5385      2.00000
     52     -12.5362      2.00000
     53     -12.5353      2.00000
     54     -12.5351      2.00000
     55     -12.5294      2.00000
     56     -12.5292      2.00000
     57     -12.5245      2.00000
     58     -12.5234      2.00000
     59     -12.5231      2.00000
     60     -12.5228      2.00000
     61     -12.5192      2.00000
     62     -12.5192      2.00000
     63     -12.5158      2.00000
     64     -12.5153      2.00000
     65      -8.6877      2.00000
     66      -8.6877      2.00000
     67      -8.6660      2.00000
     68      -8.6659      2.00000
     69      -8.6440      2.00000
     70      -8.6431      2.00000
     71      -8.6387      2.00000
     72      -8.6349      2.00000
     73      -8.6344      2.00000
     74      -8.6301      2.00000
     75      -8.6166      2.00000
     76      -8.6013      2.00000
     77      -8.6003      2.00000
     78      -8.5986      2.00000
     79      -8.5853      2.00000
     80      -8.5748      2.00000
     81      -8.5722      2.00000
     82      -8.5718      2.00000
     83      -8.5687      2.00000
     84      -8.5687      2.00000
     85      -8.5658      2.00000
     86      -8.5604      2.00000
     87      -8.5518      2.00000
     88      -8.5462      2.00000
     89      -8.5416      2.00000
     90      -8.5301      2.00000
     91      -8.5140      2.00000
     92      -8.4887      2.00000
     93      -8.4584      2.00000
     94      -8.4301      2.00000
     95      -8.4064      2.00000
     96      -8.3911      2.00000
     97      -8.2012      2.00000
     98      -8.1983      2.00000
     99      -8.0934      2.00000
    100      -8.0850      2.00000
    101      -8.0699      2.00000
    102      -8.0532      2.00000
    103      -8.0530      2.00000
    104      -8.0388      2.00000
    105      -8.0281      2.00000
    106      -8.0258      2.00000
    107      -8.0128      2.00000
    108      -8.0006      2.00000
    109      -7.9655      2.00000
    110      -7.9450      2.00000
    111      -7.9318      2.00000
    112      -7.9055      2.00000
    113      -7.8415      2.00000
    114      -7.7684      2.00000
    115      -7.7617      2.00000
    116      -7.7506      2.00000
    117      -7.6634      2.00000
    118      -7.6550      2.00000
    119      -7.6543      2.00000
    120      -7.6203      2.00000
    121      -7.5989      2.00000
    122      -7.5706      2.00000
    123      -7.5563      2.00000
    124      -7.5350      2.00000
    125      -7.4600      2.00000
    126      -7.4530      2.00000
    127      -7.3874      2.00000
    128      -7.3856      2.00000
    129      -7.3561      2.00000
    130      -7.3238      2.00000
    131      -7.2683      2.00000
    132      -7.2215      2.00000
    133      -7.2116      2.00000
    134      -7.1933      2.00000
    135      -7.1892      2.00000
    136      -7.1363      2.00000
    137      -7.0918      2.00000
    138      -7.0780      2.00000
    139      -7.0692      2.00000
    140      -7.0588      2.00000
    141      -7.0586      2.00000
    142      -7.0352      2.00000
    143      -7.0159      2.00000
    144      -6.9980      2.00000
    145      -6.9780      2.00000
    146      -6.9628      2.00000
    147      -6.9605      2.00000
    148      -6.9546      2.00000
    149      -6.9488      2.00000
    150      -6.9299      2.00000
    151      -6.9027      2.00000
    152      -6.8850      2.00000
    153      -6.8793      2.00000
    154      -6.8782      2.00000
    155      -6.8746      2.00000
    156      -6.8506      2.00000
    157      -6.8274      2.00000
    158      -6.8268      2.00000
    159      -6.8267      2.00000
    160      -6.8063      2.00000
    161       0.3465      0.00000
    162       0.3468      0.00000
    163       0.4343      0.00000
    164       0.4344      0.00000
    165       0.4720      0.00000
    166       0.4730      0.00000
    167       0.5081      0.00000
    168       0.5104      0.00000
    169       0.5201      0.00000
    170       0.5487      0.00000
    171       0.5608      0.00000
    172       0.5658      0.00000
    173       0.5747      0.00000
    174       0.5759      0.00000
    175       0.5889      0.00000
    176       0.6088      0.00000
    177       0.6625      0.00000
    178       0.7486      0.00000
    179       0.7496      0.00000
    180       0.7676      0.00000
    181       0.8689      0.00000
    182       0.9292      0.00000
    183       0.9570      0.00000
    184       0.9659      0.00000
    185       0.9775      0.00000
    186       0.9963      0.00000
    187       0.9967      0.00000
    188       1.0288      0.00000
    189       1.1031      0.00000
    190       1.1084      0.00000
    191       1.1587      0.00000
    192       1.1619      0.00000
    193       1.2572      0.00000
    194       1.2648      0.00000
    195       1.3707      0.00000
    196       1.4430      0.00000
    197       1.4644      0.00000
    198       1.4828      0.00000
    199       1.5051      0.00000
    200       1.5274      0.00000
    201       1.5550      0.00000
    202       1.5752      0.00000
    203       1.6173      0.00000
    204       1.6597      0.00000
    205       1.6681      0.00000
    206       1.6952      0.00000
    207       1.7069      0.00000
    208       1.7313      0.00000
    209       1.7469      0.00000
    210       1.7893      0.00000
    211       1.8067      0.00000
    212       1.8477      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.5839      2.00000
      2     -21.5731      2.00000
      3     -21.5564      2.00000
      4     -21.5351      2.00000
      5     -21.5131      2.00000
      6     -21.5111      2.00000
      7     -21.5048      2.00000
      8     -21.4926      2.00000
      9     -21.4865      2.00000
     10     -21.4767      2.00000
     11     -21.4635      2.00000
     12     -21.4594      2.00000
     13     -21.4520      2.00000
     14     -21.4466      2.00000
     15     -21.4438      2.00000
     16     -21.4419      2.00000
     17     -21.4378      2.00000
     18     -21.4309      2.00000
     19     -21.4278      2.00000
     20     -21.4256      2.00000
     21     -21.4203      2.00000
     22     -21.4155      2.00000
     23     -21.4046      2.00000
     24     -21.4037      2.00000
     25     -21.3943      2.00000
     26     -21.3904      2.00000
     27     -21.3877      2.00000
     28     -21.3743      2.00000
     29     -21.3614      2.00000
     30     -21.3508      2.00000
     31     -21.3431      2.00000
     32     -21.3386      2.00000
     33     -12.5994      2.00000
     34     -12.5952      2.00000
     35     -12.5940      2.00000
     36     -12.5889      2.00000
     37     -12.5868      2.00000
     38     -12.5797      2.00000
     39     -12.5785      2.00000
     40     -12.5760      2.00000
     41     -12.5717      2.00000
     42     -12.5671      2.00000
     43     -12.5652      2.00000
     44     -12.5617      2.00000
     45     -12.5554      2.00000
     46     -12.5514      2.00000
     47     -12.5493      2.00000
     48     -12.5477      2.00000
     49     -12.5454      2.00000
     50     -12.5431      2.00000
     51     -12.5394      2.00000
     52     -12.5386      2.00000
     53     -12.5345      2.00000
     54     -12.5334      2.00000
     55     -12.5329      2.00000
     56     -12.5288      2.00000
     57     -12.5278      2.00000
     58     -12.5255      2.00000
     59     -12.5248      2.00000
     60     -12.5213      2.00000
     61     -12.5194      2.00000
     62     -12.5165      2.00000
     63     -12.5110      2.00000
     64     -12.5100      2.00000
     65      -8.7216      2.00000
     66      -8.6980      2.00000
     67      -8.6701      2.00000
     68      -8.6637      2.00000
     69      -8.6543      2.00000
     70      -8.6435      2.00000
     71      -8.6402      2.00000
     72      -8.6386      2.00000
     73      -8.6282      2.00000
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     78      -8.5934      2.00000
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     80      -8.5824      2.00000
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     84      -8.5560      2.00000
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     86      -8.5425      2.00000
     87      -8.5398      2.00000
     88      -8.5366      2.00000
     89      -8.5298      2.00000
     90      -8.5229      2.00000
     91      -8.5032      2.00000
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     99      -8.1720      2.00000
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    107      -7.9840      2.00000
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    110      -7.8852      2.00000
    111      -7.8630      2.00000
    112      -7.8368      2.00000
    113      -7.7947      2.00000
    114      -7.7878      2.00000
    115      -7.7260      2.00000
    116      -7.7141      2.00000
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    120      -7.6227      2.00000
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    140      -7.0858      2.00000
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    142      -7.0477      2.00000
    143      -7.0315      2.00000
    144      -6.9855      2.00000
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    146      -6.9718      2.00000
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    148      -6.9342      2.00000
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    150      -6.9044      2.00000
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    161       0.2756      0.00000
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    166       0.4418      0.00000
    167       0.4958      0.00000
    168       0.5097      0.00000
    169       0.5289      0.00000
    170       0.5397      0.00000
    171       0.5560      0.00000
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    180       0.7993      0.00000
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    185       0.9669      0.00000
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    187       1.0329      0.00000
    188       1.0418      0.00000
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    190       1.1699      0.00000
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    192       1.2403      0.00000
    193       1.2902      0.00000
    194       1.3329      0.00000
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    198       1.4280      0.00000
    199       1.4697      0.00000
    200       1.4791      0.00000
    201       1.5187      0.00000
    202       1.5394      0.00000
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    207       1.6962      0.00000
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    209       1.7572      0.00000
    210       1.8200      0.00000
    211       1.8348      0.00000
    212       1.8618      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.5679      2.00000
      2     -21.5577      2.00000
      3     -21.5434      2.00000
      4     -21.5419      2.00000
      5     -21.5340      2.00000
      6     -21.5225      2.00000
      7     -21.5192      2.00000
      8     -21.5029      2.00000
      9     -21.4982      2.00000
     10     -21.4828      2.00000
     11     -21.4752      2.00000
     12     -21.4627      2.00000
     13     -21.4548      2.00000
     14     -21.4434      2.00000
     15     -21.4397      2.00000
     16     -21.4335      2.00000
     17     -21.4332      2.00000
     18     -21.4289      2.00000
     19     -21.4231      2.00000
     20     -21.4202      2.00000
     21     -21.4133      2.00000
     22     -21.4040      2.00000
     23     -21.4010      2.00000
     24     -21.3923      2.00000
     25     -21.3859      2.00000
     26     -21.3817      2.00000
     27     -21.3738      2.00000
     28     -21.3728      2.00000
     29     -21.3685      2.00000
     30     -21.3629      2.00000
     31     -21.3553      2.00000
     32     -21.3507      2.00000
     33     -12.5994      2.00000
     34     -12.5981      2.00000
     35     -12.5942      2.00000
     36     -12.5920      2.00000
     37     -12.5867      2.00000
     38     -12.5826      2.00000
     39     -12.5777      2.00000
     40     -12.5719      2.00000
     41     -12.5661      2.00000
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     43     -12.5624      2.00000
     44     -12.5589      2.00000
     45     -12.5558      2.00000
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     48     -12.5494      2.00000
     49     -12.5480      2.00000
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     51     -12.5436      2.00000
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     53     -12.5368      2.00000
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     57     -12.5303      2.00000
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     59     -12.5254      2.00000
     60     -12.5217      2.00000
     61     -12.5167      2.00000
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     63     -12.5066      2.00000
     64     -12.5056      2.00000
     65      -8.7292      2.00000
     66      -8.7081      2.00000
     67      -8.7048      2.00000
     68      -8.6857      2.00000
     69      -8.6701      2.00000
     70      -8.6569      2.00000
     71      -8.6438      2.00000
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     86      -8.5203      2.00000
     87      -8.5184      2.00000
     88      -8.5101      2.00000
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     91      -8.4922      2.00000
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     99      -8.2602      2.00000
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    181       0.9338      0.00000
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    187       1.0934      0.00000
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    189       1.1796      0.00000
    190       1.1838      0.00000
    191       1.1947      0.00000
    192       1.1967      0.00000
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    200       1.4755      0.00000
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    206       1.6601      0.00000
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    208       1.7315      0.00000
    209       1.7821      0.00000
    210       1.8044      0.00000
    211       1.8377      0.00000
    212       1.8673      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.5480      2.00000
      2     -21.5384      2.00000
      3     -21.5235      2.00000
      4     -21.5047      2.00000
      5     -21.4836      2.00000
      6     -21.4622      2.00000
      7     -21.4566      2.00000
      8     -21.4564      2.00000
      9     -21.4512      2.00000
     10     -21.4503      2.00000
     11     -21.4435      2.00000
     12     -21.4427      2.00000
     13     -21.4396      2.00000
     14     -21.4319      2.00000
     15     -21.4306      2.00000
     16     -21.4238      2.00000
     17     -21.4194      2.00000
     18     -21.4182      2.00000
     19     -21.4109      2.00000
     20     -21.4069      2.00000
     21     -21.4061      2.00000
     22     -21.4016      2.00000
     23     -21.3981      2.00000
     24     -21.3970      2.00000
     25     -21.3960      2.00000
     26     -21.3887      2.00000
     27     -21.3770      2.00000
     28     -21.3656      2.00000
     29     -21.3557      2.00000
     30     -21.3481      2.00000
     31     -21.3427      2.00000
     32     -21.3398      2.00000
     33     -12.8521      2.00000
     34     -12.8519      2.00000
     35     -12.8445      2.00000
     36     -12.8439      2.00000
     37     -12.8416      2.00000
     38     -12.8389      2.00000
     39     -12.8342      2.00000
     40     -12.8331      2.00000
     41     -12.8322      2.00000
     42     -12.8261      2.00000
     43     -12.8220      2.00000
     44     -12.8210      2.00000
     45     -12.8209      2.00000
     46     -12.8191      2.00000
     47     -12.8138      2.00000
     48     -12.8133      2.00000
     49     -12.8096      2.00000
     50     -12.8091      2.00000
     51     -12.8043      2.00000
     52     -12.8034      2.00000
     53     -12.7974      2.00000
     54     -12.7972      2.00000
     55     -12.7945      2.00000
     56     -12.7942      2.00000
     57     -12.7870      2.00000
     58     -12.7865      2.00000
     59     -12.7861      2.00000
     60     -12.7860      2.00000
     61     -12.7815      2.00000
     62     -12.7813      2.00000
     63     -12.7791      2.00000
     64     -12.7788      2.00000
     65      -8.2707      2.00000
     66      -8.2706      2.00000
     67      -8.2520      2.00000
     68      -8.2519      2.00000
     69      -8.2255      2.00000
     70      -8.2250      2.00000
     71      -8.1993      2.00000
     72      -8.1986      2.00000
     73      -8.1967      2.00000
     74      -8.1964      2.00000
     75      -8.1901      2.00000
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     78      -8.1884      2.00000
     79      -8.1851      2.00000
     80      -8.1851      2.00000
     81      -8.1843      2.00000
     82      -8.1834      2.00000
     83      -8.1745      2.00000
     84      -8.1725      2.00000
     85      -8.1620      2.00000
     86      -8.1589      2.00000
     87      -8.1572      2.00000
     88      -8.1423      2.00000
     89      -8.1244      2.00000
     90      -8.1128      2.00000
     91      -8.1084      2.00000
     92      -8.0935      2.00000
     93      -8.0622      2.00000
     94      -8.0443      2.00000
     95      -8.0228      2.00000
     96      -8.0107      2.00000
     97      -8.0067      2.00000
     98      -7.9918      2.00000
     99      -7.9342      2.00000
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    105      -7.8850      2.00000
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    209       1.2961      0.00000
    210       1.3244      0.00000
    211       1.3325      0.00000
    212       1.3554      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.5433      2.00000
      2     -21.5339      2.00000
      3     -21.5193      2.00000
      4     -21.5009      2.00000
      5     -21.4836      2.00000
      6     -21.4804      2.00000
      7     -21.4765      2.00000
      8     -21.4660      2.00000
      9     -21.4593      2.00000
     10     -21.4525      2.00000
     11     -21.4398      2.00000
     12     -21.4378      2.00000
     13     -21.4319      2.00000
     14     -21.4275      2.00000
     15     -21.4241      2.00000
     16     -21.4226      2.00000
     17     -21.4201      2.00000
     18     -21.4133      2.00000
     19     -21.4121      2.00000
     20     -21.4092      2.00000
     21     -21.4041      2.00000
     22     -21.4023      2.00000
     23     -21.3928      2.00000
     24     -21.3916      2.00000
     25     -21.3851      2.00000
     26     -21.3819      2.00000
     27     -21.3788      2.00000
     28     -21.3686      2.00000
     29     -21.3590      2.00000
     30     -21.3514      2.00000
     31     -21.3460      2.00000
     32     -21.3430      2.00000
     33     -12.8531      2.00000
     34     -12.8473      2.00000
     35     -12.8456      2.00000
     36     -12.8433      2.00000
     37     -12.8404      2.00000
     38     -12.8393      2.00000
     39     -12.8348      2.00000
     40     -12.8340      2.00000
     41     -12.8302      2.00000
     42     -12.8258      2.00000
     43     -12.8240      2.00000
     44     -12.8223      2.00000
     45     -12.8210      2.00000
     46     -12.8201      2.00000
     47     -12.8144      2.00000
     48     -12.8131      2.00000
     49     -12.8113      2.00000
     50     -12.8077      2.00000
     51     -12.8064      2.00000
     52     -12.8017      2.00000
     53     -12.8007      2.00000
     54     -12.7995      2.00000
     55     -12.7945      2.00000
     56     -12.7932      2.00000
     57     -12.7921      2.00000
     58     -12.7907      2.00000
     59     -12.7888      2.00000
     60     -12.7873      2.00000
     61     -12.7798      2.00000
     62     -12.7786      2.00000
     63     -12.7719      2.00000
     64     -12.7711      2.00000
     65      -8.2981      2.00000
     66      -8.2777      2.00000
     67      -8.2487      2.00000
     68      -8.2330      2.00000
     69      -8.2229      2.00000
     70      -8.2200      2.00000
     71      -8.2160      2.00000
     72      -8.2109      2.00000
     73      -8.2058      2.00000
     74      -8.2025      2.00000
     75      -8.2005      2.00000
     76      -8.1962      2.00000
     77      -8.1936      2.00000
     78      -8.1906      2.00000
     79      -8.1885      2.00000
     80      -8.1855      2.00000
     81      -8.1794      2.00000
     82      -8.1711      2.00000
     83      -8.1688      2.00000
     84      -8.1651      2.00000
     85      -8.1597      2.00000
     86      -8.1570      2.00000
     87      -8.1484      2.00000
     88      -8.1417      2.00000
     89      -8.1330      2.00000
     90      -8.1207      2.00000
     91      -8.1083      2.00000
     92      -8.0893      2.00000
     93      -8.0612      2.00000
     94      -8.0562      2.00000
     95      -8.0319      2.00000
     96      -8.0228      2.00000
     97      -8.0176      2.00000
     98      -8.0056      2.00000
     99      -7.9797      2.00000
    100      -7.9678      2.00000
    101      -7.9336      2.00000
    102      -7.9250      2.00000
    103      -7.8912      2.00000
    104      -7.8783      2.00000
    105      -7.8638      2.00000
    106      -7.8520      2.00000
    107      -7.8254      2.00000
    108      -7.8091      2.00000
    109      -7.7718      2.00000
    110      -7.7398      2.00000
    111      -7.7355      2.00000
    112      -7.7017      2.00000
    113      -7.6552      2.00000
    114      -7.6511      2.00000
    115      -7.6032      2.00000
    116      -7.5872      2.00000
    117      -7.5684      2.00000
    118      -7.5515      2.00000
    119      -7.5356      2.00000
    120      -7.5170      2.00000
    121      -7.4957      2.00000
    122      -7.4736      2.00000
    123      -7.4583      2.00000
    124      -7.4431      2.00000
    125      -7.3841      2.00000
    126      -7.3658      2.00000
    127      -7.3452      2.00000
    128      -7.3153      2.00000
    129      -7.2977      2.00000
    130      -7.2715      2.00000
    131      -7.2470      2.00000
    132      -7.2171      2.00000
    133      -7.2110      2.00000
    134      -7.1915      2.00000
    135      -7.1846      2.00000
    136      -7.1706      2.00000
    137      -7.1670      2.00000
    138      -7.1382      2.00000
    139      -7.1103      2.00000
    140      -7.0986      2.00000
    141      -7.0802      2.00000
    142      -7.0719      2.00000
    143      -7.0544      2.00000
    144      -7.0264      2.00000
    145      -7.0183      2.00000
    146      -7.0082      2.00000
    147      -7.0005      2.00000
    148      -6.9879      2.00000
    149      -6.9789      2.00000
    150      -6.9692      2.00000
    151      -6.9615      2.00000
    152      -6.9611      2.00000
    153      -6.9538      2.00000
    154      -6.9480      2.00000
    155      -6.9321      2.00000
    156      -6.9305      2.00000
    157      -6.9194      2.00000
    158      -6.9153      2.00000
    159      -6.9092      2.00000
    160      -6.9021      2.00000
    161       0.1202      0.00000
    162       0.1298      0.00000
    163       0.1733      0.00000
    164       0.1836      0.00000
    165       0.2374      0.00000
    166       0.2452      0.00000
    167       0.2822      0.00000
    168       0.2910      0.00000
    169       0.3096      0.00000
    170       0.3171      0.00000
    171       0.3529      0.00000
    172       0.3602      0.00000
    173       0.3851      0.00000
    174       0.3951      0.00000
    175       0.4036      0.00000
    176       0.4141      0.00000
    177       0.4240      0.00000
    178       0.4392      0.00000
    179       0.4513      0.00000
    180       0.4796      0.00000
    181       0.4973      0.00000
    182       0.5264      0.00000
    183       0.5556      0.00000
    184       0.5839      0.00000
    185       0.6313      0.00000
    186       0.6438      0.00000
    187       0.7123      0.00000
    188       0.7422      0.00000
    189       0.7621      0.00000
    190       0.7880      0.00000
    191       0.7946      0.00000
    192       0.8445      0.00000
    193       0.8568      0.00000
    194       0.8707      0.00000
    195       0.9308      0.00000
    196       0.9479      0.00000
    197       0.9744      0.00000
    198       0.9948      0.00000
    199       1.0171      0.00000
    200       1.0500      0.00000
    201       1.0845      0.00000
    202       1.1072      0.00000
    203       1.1692      0.00000
    204       1.1799      0.00000
    205       1.2451      0.00000
    206       1.2613      0.00000
    207       1.3005      0.00000
    208       1.3058      0.00000
    209       1.3137      0.00000
    210       1.3493      0.00000
    211       1.3685      0.00000
    212       1.3990      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.5298      2.00000
      2     -21.5209      2.00000
      3     -21.5091      2.00000
      4     -21.5073      2.00000
      5     -21.5010      2.00000
      6     -21.4906      2.00000
      7     -21.4881      2.00000
      8     -21.4740      2.00000
      9     -21.4697      2.00000
     10     -21.4568      2.00000
     11     -21.4502      2.00000
     12     -21.4396      2.00000
     13     -21.4330      2.00000
     14     -21.4235      2.00000
     15     -21.4200      2.00000
     16     -21.4155      2.00000
     17     -21.4149      2.00000
     18     -21.4121      2.00000
     19     -21.4072      2.00000
     20     -21.4046      2.00000
     21     -21.4001      2.00000
     22     -21.3928      2.00000
     23     -21.3893      2.00000
     24     -21.3841      2.00000
     25     -21.3775      2.00000
     26     -21.3759      2.00000
     27     -21.3693      2.00000
     28     -21.3682      2.00000
     29     -21.3655      2.00000
     30     -21.3607      2.00000
     31     -21.3553      2.00000
     32     -21.3522      2.00000
     33     -12.8510      2.00000
     34     -12.8470      2.00000
     35     -12.8447      2.00000
     36     -12.8422      2.00000
     37     -12.8395      2.00000
     38     -12.8365      2.00000
     39     -12.8349      2.00000
     40     -12.8325      2.00000
     41     -12.8312      2.00000
     42     -12.8288      2.00000
     43     -12.8256      2.00000
     44     -12.8235      2.00000
     45     -12.8226      2.00000
     46     -12.8197      2.00000
     47     -12.8172      2.00000
     48     -12.8125      2.00000
     49     -12.8117      2.00000
     50     -12.8098      2.00000
     51     -12.8057      2.00000
     52     -12.8038      2.00000
     53     -12.8029      2.00000
     54     -12.7989      2.00000
     55     -12.7980      2.00000
     56     -12.7974      2.00000
     57     -12.7953      2.00000
     58     -12.7935      2.00000
     59     -12.7897      2.00000
     60     -12.7852      2.00000
     61     -12.7758      2.00000
     62     -12.7736      2.00000
     63     -12.7664      2.00000
     64     -12.7659      2.00000
     65      -8.3015      2.00000
     66      -8.2793      2.00000
     67      -8.2744      2.00000
     68      -8.2511      2.00000
     69      -8.2476      2.00000
     70      -8.2184      2.00000
     71      -8.2176      2.00000
     72      -8.2150      2.00000
     73      -8.2095      2.00000
     74      -8.2067      2.00000
     75      -8.2010      2.00000
     76      -8.2006      2.00000
     77      -8.1982      2.00000
     78      -8.1944      2.00000
     79      -8.1900      2.00000
     80      -8.1883      2.00000
     81      -8.1833      2.00000
     82      -8.1801      2.00000
     83      -8.1727      2.00000
     84      -8.1649      2.00000
     85      -8.1598      2.00000
     86      -8.1491      2.00000
     87      -8.1375      2.00000
     88      -8.1287      2.00000
     89      -8.1136      2.00000
     90      -8.1089      2.00000
     91      -8.0950      2.00000
     92      -8.0889      2.00000
     93      -8.0772      2.00000
     94      -8.0671      2.00000
     95      -8.0579      2.00000
     96      -8.0449      2.00000
     97      -8.0388      2.00000
     98      -8.0289      2.00000
     99      -8.0116      2.00000
    100      -7.9818      2.00000
    101      -7.9395      2.00000
    102      -7.9169      2.00000
    103      -7.8996      2.00000
    104      -7.8566      2.00000
    105      -7.8408      2.00000
    106      -7.8213      2.00000
    107      -7.8083      2.00000
    108      -7.7883      2.00000
    109      -7.7584      2.00000
    110      -7.7200      2.00000
    111      -7.7014      2.00000
    112      -7.6748      2.00000
    113      -7.6624      2.00000
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    115      -7.5805      2.00000
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    120      -7.4935      2.00000
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    141      -7.0796      2.00000
    142      -7.0677      2.00000
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    144      -7.0268      2.00000
    145      -7.0262      2.00000
    146      -7.0039      2.00000
    147      -6.9889      2.00000
    148      -6.9673      2.00000
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    150      -6.9584      2.00000
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    156      -6.9271      2.00000
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    160      -6.9102      2.00000
    161       0.0879      0.00000
    162       0.0933      0.00000
    163       0.1309      0.00000
    164       0.1589      0.00000
    165       0.1956      0.00000
    166       0.2630      0.00000
    167       0.2721      0.00000
    168       0.3221      0.00000
    169       0.3331      0.00000
    170       0.3568      0.00000
    171       0.3731      0.00000
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    174       0.3898      0.00000
    175       0.3944      0.00000
    176       0.4054      0.00000
    177       0.4115      0.00000
    178       0.4236      0.00000
    179       0.4286      0.00000
    180       0.4799      0.00000
    181       0.5190      0.00000
    182       0.5663      0.00000
    183       0.5838      0.00000
    184       0.6380      0.00000
    185       0.6572      0.00000
    186       0.7055      0.00000
    187       0.7261      0.00000
    188       0.7653      0.00000
    189       0.7813      0.00000
    190       0.7903      0.00000
    191       0.8274      0.00000
    192       0.8495      0.00000
    193       0.8630      0.00000
    194       0.8986      0.00000
    195       0.9073      0.00000
    196       0.9247      0.00000
    197       0.9551      0.00000
    198       0.9695      0.00000
    199       0.9906      0.00000
    200       1.0375      0.00000
    201       1.0478      0.00000
    202       1.1002      0.00000
    203       1.1055      0.00000
    204       1.1567      0.00000
    205       1.1928      0.00000
    206       1.2028      0.00000
    207       1.2835      0.00000
    208       1.2997      0.00000
    209       1.3414      0.00000
    210       1.3841      0.00000
    211       1.4211      0.00000
    212       1.4430      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.4548      2.00000
      2     -21.4490      2.00000
      3     -21.4403      2.00000
      4     -21.4295      2.00000
      5     -21.4178      2.00000
      6     -21.4121      2.00000
      7     -21.4120      2.00000
      8     -21.4091      2.00000
      9     -21.4085      2.00000
     10     -21.4064      2.00000
     11     -21.4045      2.00000
     12     -21.4033      2.00000
     13     -21.3988      2.00000
     14     -21.3977      2.00000
     15     -21.3956      2.00000
     16     -21.3927      2.00000
     17     -21.3911      2.00000
     18     -21.3878      2.00000
     19     -21.3869      2.00000
     20     -21.3852      2.00000
     21     -21.3830      2.00000
     22     -21.3822      2.00000
     23     -21.3811      2.00000
     24     -21.3801      2.00000
     25     -21.3774      2.00000
     26     -21.3755      2.00000
     27     -21.3744      2.00000
     28     -21.3743      2.00000
     29     -21.3739      2.00000
     30     -21.3738      2.00000
     31     -21.3658      2.00000
     32     -21.3657      2.00000
     33     -13.2102      2.00000
     34     -13.2102      2.00000
     35     -13.2012      2.00000
     36     -13.2011      2.00000
     37     -13.1885      2.00000
     38     -13.1884      2.00000
     39     -13.1848      2.00000
     40     -13.1825      2.00000
     41     -13.1814      2.00000
     42     -13.1798      2.00000
     43     -13.1779      2.00000
     44     -13.1771      2.00000
     45     -13.1724      2.00000
     46     -13.1722      2.00000
     47     -13.1703      2.00000
     48     -13.1699      2.00000
     49     -13.1610      2.00000
     50     -13.1610      2.00000
     51     -13.1594      2.00000
     52     -13.1594      2.00000
     53     -13.1505      2.00000
     54     -13.1505      2.00000
     55     -13.1482      2.00000
     56     -13.1482      2.00000
     57     -13.1406      2.00000
     58     -13.1404      2.00000
     59     -13.1394      2.00000
     60     -13.1392      2.00000
     61     -13.1340      2.00000
     62     -13.1337      2.00000
     63     -13.1335      2.00000
     64     -13.1333      2.00000
     65      -7.7258      2.00000
     66      -7.7253      2.00000
     67      -7.7151      2.00000
     68      -7.7150      2.00000
     69      -7.7015      2.00000
     70      -7.6989      2.00000
     71      -7.6910      2.00000
     72      -7.6904      2.00000
     73      -7.6807      2.00000
     74      -7.6805      2.00000
     75      -7.6719      2.00000
     76      -7.6694      2.00000
     77      -7.6619      2.00000
     78      -7.6561      2.00000
     79      -7.6538      2.00000
     80      -7.6511      2.00000
     81      -7.6369      2.00000
     82      -7.6368      2.00000
     83      -7.6333      2.00000
     84      -7.6139      2.00000
     85      -7.5931      2.00000
     86      -7.5907      2.00000
     87      -7.5829      2.00000
     88      -7.5739      2.00000
     89      -7.5663      2.00000
     90      -7.5538      2.00000
     91      -7.5459      2.00000
     92      -7.5321      2.00000
     93      -7.5180      2.00000
     94      -7.5137      2.00000
     95      -7.4963      2.00000
     96      -7.4879      2.00000
     97      -7.4854      2.00000
     98      -7.4755      2.00000
     99      -7.4642      2.00000
    100      -7.4552      2.00000
    101      -7.4520      2.00000
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    105      -7.4131      2.00000
    106      -7.4078      2.00000
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    110      -7.3674      2.00000
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    120      -7.2716      2.00000
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    124      -7.2488      2.00000
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    126      -7.2344      2.00000
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    128      -7.2207      2.00000
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    132      -7.2148      2.00000
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    136      -7.1993      2.00000
    137      -7.1984      2.00000
    138      -7.1970      2.00000
    139      -7.1914      2.00000
    140      -7.1887      2.00000
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    144      -7.1797      2.00000
    145      -7.1761      2.00000
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    150      -7.1386      2.00000
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    159      -7.0790      2.00000
    160      -7.0620      2.00000
    161      -0.0983      0.00000
    162      -0.0967      0.00000
    163      -0.0929      0.00000
    164      -0.0911      0.00000
    165      -0.0521      0.00000
    166      -0.0496      0.00000
    167      -0.0332      0.00000
    168      -0.0196      0.00000
    169       0.0072      0.00000
    170       0.0144      0.00000
    171       0.0194      0.00000
    172       0.0247      0.00000
    173       0.0403      0.00000
    174       0.0569      0.00000
    175       0.0755      0.00000
    176       0.0777      0.00000
    177       0.1004      0.00000
    178       0.1133      0.00000
    179       0.1241      0.00000
    180       0.1333      0.00000
    181       0.1537      0.00000
    182       0.1705      0.00000
    183       0.2106      0.00000
    184       0.2150      0.00000
    185       0.2301      0.00000
    186       0.2985      0.00000
    187       0.3228      0.00000
    188       0.3302      0.00000
    189       0.3493      0.00000
    190       0.3604      0.00000
    191       0.3751      0.00000
    192       0.3881      0.00000
    193       0.3974      0.00000
    194       0.4001      0.00000
    195       0.4019      0.00000
    196       0.4098      0.00000
    197       0.4257      0.00000
    198       0.4598      0.00000
    199       0.4765      0.00000
    200       0.4957      0.00000
    201       0.5100      0.00000
    202       0.5500      0.00000
    203       0.5516      0.00000
    204       0.5704      0.00000
    205       0.5712      0.00000
    206       0.5968      0.00000
    207       0.6025      0.00000
    208       0.6343      0.00000
    209       0.6460      0.00000
    210       0.6534      0.00000
    211       0.6870      0.00000
    212       0.6967      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.4525      2.00000
      2     -21.4469      2.00000
      3     -21.4384      2.00000
      4     -21.4278      2.00000
      5     -21.4245      2.00000
      6     -21.4205      2.00000
      7     -21.4163      2.00000
      8     -21.4144      2.00000
      9     -21.4070      2.00000
     10     -21.4051      2.00000
     11     -21.4004      2.00000
     12     -21.3990      2.00000
     13     -21.3979      2.00000
     14     -21.3953      2.00000
     15     -21.3943      2.00000
     16     -21.3918      2.00000
     17     -21.3899      2.00000
     18     -21.3875      2.00000
     19     -21.3863      2.00000
     20     -21.3850      2.00000
     21     -21.3833      2.00000
     22     -21.3820      2.00000
     23     -21.3805      2.00000
     24     -21.3792      2.00000
     25     -21.3778      2.00000
     26     -21.3769      2.00000
     27     -21.3760      2.00000
     28     -21.3748      2.00000
     29     -21.3739      2.00000
     30     -21.3732      2.00000
     31     -21.3661      2.00000
     32     -21.3661      2.00000
     33     -13.2082      2.00000
     34     -13.2074      2.00000
     35     -13.1995      2.00000
     36     -13.1990      2.00000
     37     -13.1880      2.00000
     38     -13.1875      2.00000
     39     -13.1871      2.00000
     40     -13.1853      2.00000
     41     -13.1831      2.00000
     42     -13.1817      2.00000
     43     -13.1785      2.00000
     44     -13.1776      2.00000
     45     -13.1723      2.00000
     46     -13.1721      2.00000
     47     -13.1704      2.00000
     48     -13.1701      2.00000
     49     -13.1627      2.00000
     50     -13.1626      2.00000
     51     -13.1578      2.00000
     52     -13.1576      2.00000
     53     -13.1545      2.00000
     54     -13.1545      2.00000
     55     -13.1480      2.00000
     56     -13.1478      2.00000
     57     -13.1442      2.00000
     58     -13.1441      2.00000
     59     -13.1433      2.00000
     60     -13.1431      2.00000
     61     -13.1320      2.00000
     62     -13.1320      2.00000
     63     -13.1242      2.00000
     64     -13.1240      2.00000
     65      -7.7600      2.00000
     66      -7.7554      2.00000
     67      -7.7298      2.00000
     68      -7.7268      2.00000
     69      -7.6959      2.00000
     70      -7.6904      2.00000
     71      -7.6871      2.00000
     72      -7.6869      2.00000
     73      -7.6828      2.00000
     74      -7.6781      2.00000
     75      -7.6720      2.00000
     76      -7.6660      2.00000
     77      -7.6619      2.00000
     78      -7.6591      2.00000
     79      -7.6526      2.00000
     80      -7.6360      2.00000
     81      -7.6284      2.00000
     82      -7.6268      2.00000
     83      -7.6255      2.00000
     84      -7.6127      2.00000
     85      -7.6022      2.00000
     86      -7.5980      2.00000
     87      -7.5879      2.00000
     88      -7.5824      2.00000
     89      -7.5719      2.00000
     90      -7.5501      2.00000
     91      -7.5457      2.00000
     92      -7.5295      2.00000
     93      -7.5131      2.00000
     94      -7.5073      2.00000
     95      -7.4999      2.00000
     96      -7.4863      2.00000
     97      -7.4765      2.00000
     98      -7.4645      2.00000
     99      -7.4614      2.00000
    100      -7.4530      2.00000
    101      -7.4371      2.00000
    102      -7.4331      2.00000
    103      -7.4245      2.00000
    104      -7.4168      2.00000
    105      -7.4140      2.00000
    106      -7.4042      2.00000
    107      -7.3957      2.00000
    108      -7.3813      2.00000
    109      -7.3781      2.00000
    110      -7.3609      2.00000
    111      -7.3587      2.00000
    112      -7.3457      2.00000
    113      -7.3313      2.00000
    114      -7.3185      2.00000
    115      -7.3067      2.00000
    116      -7.3012      2.00000
    117      -7.2999      2.00000
    118      -7.2887      2.00000
    119      -7.2787      2.00000
    120      -7.2662      2.00000
    121      -7.2650      2.00000
    122      -7.2581      2.00000
    123      -7.2533      2.00000
    124      -7.2483      2.00000
    125      -7.2442      2.00000
    126      -7.2366      2.00000
    127      -7.2324      2.00000
    128      -7.2298      2.00000
    129      -7.2242      2.00000
    130      -7.2208      2.00000
    131      -7.2153      2.00000
    132      -7.2113      2.00000
    133      -7.2080      2.00000
    134      -7.2054      2.00000
    135      -7.2012      2.00000
    136      -7.1985      2.00000
    137      -7.1968      2.00000
    138      -7.1915      2.00000
    139      -7.1866      2.00000
    140      -7.1841      2.00000
    141      -7.1800      2.00000
    142      -7.1763      2.00000
    143      -7.1734      2.00000
    144      -7.1707      2.00000
    145      -7.1679      2.00000
    146      -7.1605      2.00000
    147      -7.1579      2.00000
    148      -7.1553      2.00000
    149      -7.1511      2.00000
    150      -7.1431      2.00000
    151      -7.1416      2.00000
    152      -7.1373      2.00000
    153      -7.1329      2.00000
    154      -7.1156      2.00000
    155      -7.1145      2.00000
    156      -7.1070      2.00000
    157      -7.0969      2.00000
    158      -7.0893      2.00000
    159      -7.0834      2.00000
    160      -7.0662      2.00000
    161      -0.1836      0.00000
    162      -0.1683      0.00000
    163      -0.1204      0.00000
    164      -0.0899      0.00000
    165      -0.0293      0.00000
    166      -0.0220      0.00000
    167      -0.0086      0.00000
    168      -0.0001      0.00000
    169       0.0121      0.00000
    170       0.0208      0.00000
    171       0.0385      0.00000
    172       0.0466      0.00000
    173       0.0755      0.00000
    174       0.0818      0.00000
    175       0.0951      0.00000
    176       0.1043      0.00000
    177       0.1166      0.00000
    178       0.1215      0.00000
    179       0.1443      0.00000
    180       0.1546      0.00000
    181       0.1711      0.00000
    182       0.1958      0.00000
    183       0.2108      0.00000
    184       0.2306      0.00000
    185       0.2582      0.00000
    186       0.2735      0.00000
    187       0.2926      0.00000
    188       0.3008      0.00000
    189       0.3251      0.00000
    190       0.3447      0.00000
    191       0.3596      0.00000
    192       0.3654      0.00000
    193       0.3775      0.00000
    194       0.3817      0.00000
    195       0.3939      0.00000
    196       0.4119      0.00000
    197       0.4320      0.00000
    198       0.4610      0.00000
    199       0.4859      0.00000
    200       0.5018      0.00000
    201       0.5221      0.00000
    202       0.5404      0.00000
    203       0.5630      0.00000
    204       0.5727      0.00000
    205       0.5761      0.00000
    206       0.5819      0.00000
    207       0.6060      0.00000
    208       0.6139      0.00000
    209       0.6467      0.00000
    210       0.6567      0.00000
    211       0.6591      0.00000
    212       0.6616      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.4461      2.00000
      2     -21.4408      2.00000
      3     -21.4363      2.00000
      4     -21.4329      2.00000
      5     -21.4314      2.00000
      6     -21.4247      2.00000
      7     -21.4227      2.00000
      8     -21.4158      2.00000
      9     -21.4120      2.00000
     10     -21.4063      2.00000
     11     -21.4017      2.00000
     12     -21.3971      2.00000
     13     -21.3928      2.00000
     14     -21.3904      2.00000
     15     -21.3894      2.00000
     16     -21.3888      2.00000
     17     -21.3868      2.00000
     18     -21.3863      2.00000
     19     -21.3848      2.00000
     20     -21.3845      2.00000
     21     -21.3831      2.00000
     22     -21.3828      2.00000
     23     -21.3820      2.00000
     24     -21.3807      2.00000
     25     -21.3802      2.00000
     26     -21.3777      2.00000
     27     -21.3766      2.00000
     28     -21.3752      2.00000
     29     -21.3736      2.00000
     30     -21.3733      2.00000
     31     -21.3668      2.00000
     32     -21.3667      2.00000
     33     -13.2021      2.00000
     34     -13.2007      2.00000
     35     -13.1949      2.00000
     36     -13.1944      2.00000
     37     -13.1937      2.00000
     38     -13.1924      2.00000
     39     -13.1887      2.00000
     40     -13.1874      2.00000
     41     -13.1841      2.00000
     42     -13.1837      2.00000
     43     -13.1806      2.00000
     44     -13.1798      2.00000
     45     -13.1720      2.00000
     46     -13.1719      2.00000
     47     -13.1708      2.00000
     48     -13.1706      2.00000
     49     -13.1637      2.00000
     50     -13.1636      2.00000
     51     -13.1581      2.00000
     52     -13.1580      2.00000
     53     -13.1553      2.00000
     54     -13.1551      2.00000
     55     -13.1529      2.00000
     56     -13.1527      2.00000
     57     -13.1504      2.00000
     58     -13.1502      2.00000
     59     -13.1405      2.00000
     60     -13.1402      2.00000
     61     -13.1272      2.00000
     62     -13.1270      2.00000
     63     -13.1183      2.00000
     64     -13.1182      2.00000
     65      -7.7828      2.00000
     66      -7.7798      2.00000
     67      -7.7559      2.00000
     68      -7.7424      2.00000
     69      -7.7197      2.00000
     70      -7.6937      2.00000
     71      -7.6886      2.00000
     72      -7.6867      2.00000
     73      -7.6783      2.00000
     74      -7.6716      2.00000
     75      -7.6695      2.00000
     76      -7.6680      2.00000
     77      -7.6631      2.00000
     78      -7.6516      2.00000
     79      -7.6475      2.00000
     80      -7.6440      2.00000
     81      -7.6392      2.00000
     82      -7.6276      2.00000
     83      -7.6098      2.00000
     84      -7.6074      2.00000
     85      -7.6037      2.00000
     86      -7.5863      2.00000
     87      -7.5743      2.00000
     88      -7.5631      2.00000
     89      -7.5561      2.00000
     90      -7.5486      2.00000
     91      -7.5375      2.00000
     92      -7.5267      2.00000
     93      -7.5235      2.00000
     94      -7.5078      2.00000
     95      -7.4934      2.00000
     96      -7.4885      2.00000
     97      -7.4772      2.00000
     98      -7.4706      2.00000
     99      -7.4599      2.00000
    100      -7.4441      2.00000
    101      -7.4402      2.00000
    102      -7.4298      2.00000
    103      -7.4222      2.00000
    104      -7.4085      2.00000
    105      -7.3960      2.00000
    106      -7.3904      2.00000
    107      -7.3865      2.00000
    108      -7.3828      2.00000
    109      -7.3777      2.00000
    110      -7.3628      2.00000
    111      -7.3563      2.00000
    112      -7.3390      2.00000
    113      -7.3335      2.00000
    114      -7.3198      2.00000
    115      -7.3179      2.00000
    116      -7.2969      2.00000
    117      -7.2856      2.00000
    118      -7.2756      2.00000
    119      -7.2723      2.00000
    120      -7.2694      2.00000
    121      -7.2665      2.00000
    122      -7.2625      2.00000
    123      -7.2578      2.00000
    124      -7.2566      2.00000
    125      -7.2499      2.00000
    126      -7.2438      2.00000
    127      -7.2380      2.00000
    128      -7.2285      2.00000
    129      -7.2252      2.00000
    130      -7.2213      2.00000
    131      -7.2161      2.00000
    132      -7.2127      2.00000
    133      -7.2099      2.00000
    134      -7.2068      2.00000
    135      -7.2042      2.00000
    136      -7.2017      2.00000
    137      -7.1998      2.00000
    138      -7.1958      2.00000
    139      -7.1889      2.00000
    140      -7.1852      2.00000
    141      -7.1824      2.00000
    142      -7.1784      2.00000
    143      -7.1764      2.00000
    144      -7.1674      2.00000
    145      -7.1617      2.00000
    146      -7.1571      2.00000
    147      -7.1548      2.00000
    148      -7.1512      2.00000
    149      -7.1468      2.00000
    150      -7.1389      2.00000
    151      -7.1345      2.00000
    152      -7.1304      2.00000
    153      -7.1264      2.00000
    154      -7.1170      2.00000
    155      -7.1128      2.00000
    156      -7.1102      2.00000
    157      -7.0966      2.00000
    158      -7.0953      2.00000
    159      -7.0920      2.00000
    160      -7.0790      2.00000
    161      -0.2330      0.00000
    162      -0.2233      0.00000
    163      -0.1583      0.00000
    164      -0.1378      0.00000
    165      -0.0451      0.00000
    166      -0.0109      0.00000
    167       0.0282      0.00000
    168       0.0390      0.00000
    169       0.0499      0.00000
    170       0.0566      0.00000
    171       0.0784      0.00000
    172       0.0836      0.00000
    173       0.0848      0.00000
    174       0.0934      0.00000
    175       0.1236      0.00000
    176       0.1379      0.00000
    177       0.1451      0.00000
    178       0.1533      0.00000
    179       0.1669      0.00000
    180       0.1756      0.00000
    181       0.1852      0.00000
    182       0.2066      0.00000
    183       0.2138      0.00000
    184       0.2253      0.00000
    185       0.2589      0.00000
    186       0.2715      0.00000
    187       0.2900      0.00000
    188       0.3103      0.00000
    189       0.3276      0.00000
    190       0.3394      0.00000
    191       0.3535      0.00000
    192       0.3615      0.00000
    193       0.3674      0.00000
    194       0.3805      0.00000
    195       0.3892      0.00000
    196       0.4062      0.00000
    197       0.4327      0.00000
    198       0.4437      0.00000
    199       0.4595      0.00000
    200       0.4808      0.00000
    201       0.4951      0.00000
    202       0.5097      0.00000
    203       0.5193      0.00000
    204       0.5722      0.00000
    205       0.5767      0.00000
    206       0.5893      0.00000
    207       0.5938      0.00000
    208       0.6139      0.00000
    209       0.6267      0.00000
    210       0.6300      0.00000
    211       0.6507      0.00000
    212       0.6687      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
 10.254  13.637   0.000  -0.005  -0.000  -0.000   0.019   0.000
 13.637  18.135   0.000  -0.006  -0.000  -0.000   0.025   0.000
  0.000   0.000  -4.361  -0.000  -0.000   8.531   0.000   0.000
 -0.005  -0.006  -0.000  -4.392   0.000   0.000   8.577  -0.000
 -0.000  -0.000  -0.000   0.000  -4.361   0.000  -0.000   8.531
 -0.000  -0.000   8.531   0.000   0.000 -18.823  -0.000  -0.000
  0.019   0.025   0.000   8.577  -0.000  -0.000 -18.889   0.000
  0.000   0.000   0.000  -0.000   8.531  -0.000   0.000 -18.823
 total augmentation occupancy for first ion, spin component:           1
  8.584  -3.838   0.000  -1.187  -0.002   0.000  -0.224  -0.000
 -3.838   1.840  -0.000   0.762   0.002  -0.000   0.136  -0.000
  0.000  -0.000   1.179   0.000  -0.000   0.073   0.000  -0.000
 -1.187   0.762   0.000   2.362  -0.000   0.000   0.247  -0.000
 -0.002   0.002  -0.000  -0.000   1.181  -0.000  -0.000   0.073
  0.000  -0.000   0.073   0.000  -0.000   0.005   0.000  -0.000
 -0.224   0.136   0.000   0.247  -0.000   0.000   0.030  -0.000
 -0.000  -0.000  -0.000  -0.000   0.073  -0.000  -0.000   0.005


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


    CHARGE:  cpu time      6.3430: real time      6.3834
    FORLOC:  cpu time      0.5712: real time      0.5740
    FORNL :  cpu time     49.5675: real time     50.0045
    STRESS:  cpu time    251.0387: real time    253.2191
    FORCOR:  cpu time      1.6307: real time      1.6385
    FORHAR:  cpu time      0.8812: real time      0.8854
    MIXING:  cpu time      0.0500: real time      0.0503
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -6.21980

 E6    (eV) :    -4.6455
 E8    (eV) :    -1.5743
 % E8        : 25.31
    FORVDW:  cpu time      0.5250: real time      0.5272

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   147.38443   147.38443   147.38443
  Ewald  ************285964.07096422529.43480************     0.00000    -0.00000
  Hartree************291824.13211421191.62038************     0.00000     0.00000
  E(xc)   -1253.89297 -1253.17956 -1206.13934    -0.09021    -0.00000    -0.00000
  Local  583292.24405************************599114.46973    -0.00000    -0.00000
  n-local  -445.95811  -446.10045  -617.42619     0.05356     0.00313    -0.00252
  augment    19.10367    19.17053    17.08018    -0.01025    -0.00001    -0.00001
  Kinetic  5601.89821  5601.04696  4623.78011    -0.19603    -0.00738     0.01587
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.50075    -7.65253    -6.93979     0.20502     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.17471     0.12433     0.08148     0.00229     0.00000     0.00000
  in kB       0.09049     0.06440     0.04220     0.00118     0.00000     0.00000
  external pressure =        0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     3093.31
      direct lattice vectors                 reciprocal lattice vectors
    76.576162445  0.000000000  0.000000000     0.013058894  0.005516421  0.000000000
    -4.018630062  9.513209055  0.000000000     0.000000000  0.105117000  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    76.576162445 10.327174546  4.246223031     0.014176234  0.105117000  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.132E+04 0.525E+03 -.136E+03   -.132E+04 -.525E+03 0.143E+03   -.442E-01 0.779E-03 -.672E+01   -.885E-03 0.530E-03 -.788E-04
   -.132E+04 -.525E+03 -.136E+03   0.132E+04 0.525E+03 0.143E+03   0.442E-01 -.779E-03 -.672E+01   -.324E-03 0.898E-03 -.599E-04
   -.111E+04 -.453E+03 -.133E+03   0.111E+04 0.453E+03 0.140E+03   0.211E-02 0.310E-03 -.687E+01   -.217E-03 0.882E-03 -.290E-04
   0.485E+03 0.205E+03 -.133E+03   -.485E+03 -.205E+03 0.140E+03   0.134E-04 0.141E-04 -.686E+01   -.860E-03 0.597E-03 -.396E-04
   -.574E+03 -.243E+03 -.133E+03   0.574E+03 0.243E+03 0.140E+03   -.141E-04 -.725E-05 -.686E+01   0.117E-02 -.112E-03 -.505E-04
   0.309E+03 0.131E+03 -.133E+03   -.309E+03 -.131E+03 0.140E+03   0.238E-05 0.274E-05 -.686E+01   0.509E-03 -.120E-02 -.273E-04
   0.441E+02 0.186E+02 -.133E+03   -.441E+02 -.186E+02 0.140E+03   -.849E-05 -.394E-05 -.686E+01   0.878E-03 -.219E-03 0.823E-04
   0.132E+03 0.559E+02 -.133E+03   -.132E+03 -.559E+02 0.140E+03   0.284E-05 -.103E-04 -.686E+01   -.621E-03 0.753E-03 0.340E-04
   -.132E+03 -.559E+02 -.133E+03   0.132E+03 0.559E+02 0.140E+03   -.284E-05 0.103E-04 -.686E+01   -.547E-03 0.740E-03 0.610E-04
   0.397E+03 0.168E+03 -.133E+03   -.397E+03 -.168E+03 0.140E+03   0.621E-05 -.377E-05 -.686E+01   -.103E-02 0.109E-03 -.430E-05
   -.120E+04 -.522E+03 -.135E+03   0.120E+04 0.522E+03 0.141E+03   0.228E-01 0.238E-01 -.680E+01   0.186E-02 -.244E-03 -.725E-04
   -.441E+02 -.186E+02 -.133E+03   0.441E+02 0.186E+02 0.140E+03   0.849E-05 0.394E-05 -.686E+01   0.110E-02 -.407E-03 0.554E-04
   -.309E+03 -.131E+03 -.133E+03   0.309E+03 0.131E+03 0.140E+03   -.238E-05 -.274E-05 -.686E+01   0.842E-03 -.106E-02 -.273E-04
   -.749E+03 -.315E+03 -.133E+03   0.749E+03 0.315E+03 0.140E+03   0.405E-04 0.397E-05 -.686E+01   -.363E-03 0.868E-03 -.515E-04
   -.101E+04 -.426E+03 -.133E+03   0.101E+04 0.426E+03 0.140E+03   -.152E-04 0.331E-03 -.686E+01   -.589E-03 0.326E-03 -.946E-05
   -.221E+03 -.931E+02 -.133E+03   0.221E+03 0.931E+02 0.140E+03   -.670E-05 -.590E-05 -.686E+01   -.705E-03 0.247E-03 0.510E-04
   -.485E+03 -.205E+03 -.133E+03   0.485E+03 0.205E+03 0.140E+03   -.134E-04 -.141E-04 -.686E+01   -.315E-03 0.889E-03 -.666E-04
   -.397E+03 -.168E+03 -.133E+03   0.397E+03 0.168E+03 0.140E+03   -.621E-05 0.377E-05 -.686E+01   -.713E-03 0.610E-04 -.302E-04
   -.661E+03 -.280E+03 -.133E+03   0.661E+03 0.280E+03 0.140E+03   -.719E-05 -.898E-07 -.686E+01   0.138E-02 -.280E-03 -.803E-04
   -.926E+03 -.396E+03 -.133E+03   0.926E+03 0.396E+03 0.140E+03   0.203E-03 0.323E-03 -.686E+01   0.115E-02 -.981E-03 -.775E-04
   0.661E+03 0.280E+03 -.133E+03   -.661E+03 -.280E+03 0.140E+03   0.719E-05 0.898E-07 -.686E+01   0.609E-03 -.317E-03 -.534E-04
   0.221E+03 0.931E+02 -.133E+03   -.221E+03 -.931E+02 0.140E+03   0.670E-05 0.590E-05 -.686E+01   -.104E-02 -.844E-04 0.251E-04
   0.101E+04 0.426E+03 -.133E+03   -.101E+04 -.426E+03 0.140E+03   0.152E-04 -.331E-03 -.686E+01   -.127E-02 0.584E-04 0.168E-04
   0.111E+04 0.453E+03 -.133E+03   -.111E+04 -.453E+03 0.140E+03   -.211E-02 -.310E-03 -.687E+01   -.108E-02 0.401E-03 -.143E-04
   0.125E+04 0.558E+03 -.135E+03   -.125E+04 -.558E+03 0.141E+03   -.228E-01 -.228E-01 -.680E+01   0.376E-03 0.432E-04 -.412E-04
   0.574E+03 0.243E+03 -.133E+03   -.574E+03 -.243E+03 0.140E+03   0.141E-04 0.725E-05 -.686E+01   0.824E-03 -.526E-03 -.774E-04
   0.841E+03 0.354E+03 -.133E+03   -.841E+03 -.354E+03 0.140E+03   0.115E-03 0.884E-04 -.686E+01   -.122E-02 -.194E-03 -.678E-04
   -.841E+03 -.354E+03 -.133E+03   0.841E+03 0.354E+03 0.140E+03   -.115E-03 -.884E-04 -.686E+01   -.505E-03 0.268E-03 -.417E-04
   0.926E+03 0.396E+03 -.133E+03   -.926E+03 -.396E+03 0.140E+03   -.203E-03 -.323E-03 -.686E+01   0.364E-03 -.123E-02 -.781E-04
   0.749E+03 0.315E+03 -.133E+03   -.749E+03 -.315E+03 0.140E+03   -.405E-04 -.397E-05 -.686E+01   -.852E-03 0.638E-03 -.787E-04
   -.125E+04 -.558E+03 -.135E+03   0.125E+04 0.558E+03 0.141E+03   0.228E-01 0.228E-01 -.680E+01   0.142E-02 0.345E-03 -.455E-04
   0.120E+04 0.522E+03 -.135E+03   -.120E+04 -.522E+03 0.141E+03   -.228E-01 -.238E-01 -.680E+01   0.949E-03 -.664E-03 -.719E-04
   0.231E+03 0.989E+02 -.325E+02   -.231E+03 -.989E+02 0.385E+02   -.244E-04 -.505E-04 -.603E+01   0.311E-04 -.310E-03 -.164E-04
   0.301E+03 0.131E+03 -.328E+02   -.301E+03 -.131E+03 0.388E+02   -.611E-02 -.101E-01 -.603E+01   0.144E-03 -.165E-03 -.882E-05
   -.110E+02 -.466E+01 -.325E+02   0.110E+02 0.466E+01 0.385E+02   -.292E-05 -.752E-06 -.603E+01   0.190E-03 -.103E-03 0.229E-04
   -.772E+02 -.326E+02 -.325E+02   0.772E+02 0.326E+02 0.385E+02   -.384E-05 -.341E-05 -.603E+01   0.154E-03 -.269E-03 -.173E-05
   0.313E+03 0.140E+03 -.327E+02   -.313E+03 -.140E+03 0.388E+02   -.607E-02 -.935E-02 -.603E+01   0.431E-04 0.900E-05 0.474E-05
   0.277E+03 0.113E+03 -.324E+02   -.277E+03 -.113E+03 0.384E+02   0.280E-02 -.204E-04 -.603E+01   -.216E-03 0.960E-04 -.518E-05
   -.551E+02 -.233E+02 -.325E+02   0.551E+02 0.233E+02 0.385E+02   -.114E-05 0.126E-06 -.603E+01   -.150E-03 0.635E-04 0.223E-04
   -.121E+03 -.512E+02 -.325E+02   0.121E+03 0.512E+02 0.385E+02   -.251E-05 0.185E-05 -.603E+01   -.392E-04 0.230E-03 -.108E-04
   -.252E+03 -.107E+03 -.325E+02   0.252E+03 0.107E+03 0.385E+02   0.247E-04 0.328E-04 -.603E+01   -.697E-04 0.811E-04 0.302E-05
   -.187E+03 -.789E+02 -.325E+02   0.187E+03 0.789E+02 0.385E+02   -.174E-05 -.166E-06 -.603E+01   -.368E-04 0.213E-03 -.171E-04
   0.330E+03 0.131E+03 -.331E+02   -.330E+03 -.131E+03 0.391E+02   -.151E-01 0.739E-03 -.602E+01   -.181E-03 0.132E-03 -.804E-05
   -.313E+03 -.140E+03 -.327E+02   0.313E+03 0.140E+03 0.388E+02   0.607E-02 0.935E-02 -.603E+01   0.277E-03 0.852E-04 -.318E-05
   -.331E+02 -.140E+02 -.325E+02   0.331E+02 0.140E+02 0.385E+02   -.690E-06 -.248E-06 -.603E+01   -.834E-04 0.181E-03 0.141E-04
   -.330E+03 -.131E+03 -.331E+02   0.330E+03 0.131E+03 0.391E+02   0.151E-01 -.739E-03 -.602E+01   -.227E-04 0.225E-03 -.328E-05
   0.143E+03 0.606E+02 -.325E+02   -.143E+03 -.606E+02 0.385E+02   0.425E-05 0.612E-05 -.603E+01   0.119E-03 -.133E-03 -.151E-04
   -.277E+03 -.113E+03 -.324E+02   0.277E+03 0.113E+03 0.384E+02   -.280E-02 0.204E-04 -.603E+01   -.134E-04 0.228E-03 0.119E-05
   0.210E+03 0.884E+02 -.325E+02   -.210E+03 -.884E+02 0.385E+02   0.432E-06 -.103E-04 -.603E+01   -.230E-03 -.492E-04 -.111E-04
   0.165E+03 0.700E+02 -.325E+02   -.165E+03 -.700E+02 0.385E+02   0.578E-05 0.280E-05 -.603E+01   0.106E-03 -.775E-04 -.698E-05
   0.992E+02 0.419E+02 -.325E+02   -.992E+02 -.419E+02 0.385E+02   0.209E-05 0.125E-05 -.603E+01   -.235E-03 0.280E-04 0.664E-05
   -.143E+03 -.606E+02 -.325E+02   0.143E+03 0.606E+02 0.385E+02   -.425E-05 -.612E-05 -.603E+01   0.249E-03 -.259E-04 -.626E-05
   -.992E+02 -.419E+02 -.325E+02   0.992E+02 0.419E+02 0.385E+02   -.209E-05 -.125E-05 -.603E+01   -.100E-03 0.144E-04 -.213E-05
   0.121E+03 0.512E+02 -.325E+02   -.121E+03 -.512E+02 0.385E+02   0.251E-05 -.185E-05 -.603E+01   -.164E-03 0.145E-03 -.131E-04
   0.551E+02 0.233E+02 -.325E+02   -.551E+02 -.233E+02 0.385E+02   0.114E-05 -.126E-06 -.603E+01   -.185E-03 -.230E-04 0.136E-04
   0.187E+03 0.789E+02 -.325E+02   -.187E+03 -.789E+02 0.385E+02   0.174E-05 0.166E-06 -.603E+01   -.176E-03 0.167E-03 -.149E-04
   -.210E+03 -.884E+02 -.325E+02   0.210E+03 0.884E+02 0.385E+02   -.432E-06 0.103E-04 -.603E+01   -.101E-03 0.678E-04 -.216E-05
   0.252E+03 0.107E+03 -.325E+02   -.252E+03 -.107E+03 0.385E+02   -.247E-04 -.328E-04 -.603E+01   -.293E-03 0.145E-04 0.116E-04
   0.772E+02 0.326E+02 -.325E+02   -.772E+02 -.326E+02 0.385E+02   0.384E-05 0.341E-05 -.603E+01   0.669E-04 -.305E-03 -.173E-05
   0.110E+02 0.466E+01 -.325E+02   -.110E+02 -.466E+01 0.385E+02   0.292E-05 0.752E-06 -.603E+01   0.174E-03 -.530E-04 0.317E-04
   -.301E+03 -.131E+03 -.328E+02   0.301E+03 0.131E+03 0.388E+02   0.611E-02 0.101E-01 -.603E+01   0.416E-03 -.636E-04 -.422E-05
   -.231E+03 -.989E+02 -.325E+02   0.231E+03 0.989E+02 0.385E+02   0.244E-04 0.505E-04 -.603E+01   0.230E-03 -.250E-03 -.163E-04
   0.331E+02 0.140E+02 -.325E+02   -.331E+02 -.140E+02 0.385E+02   0.690E-06 0.248E-06 -.603E+01   -.118E-03 0.196E-03 0.164E-04
   -.165E+03 -.700E+02 -.325E+02   0.165E+03 0.700E+02 0.385E+02   -.578E-05 -.280E-05 -.603E+01   0.262E-03 -.708E-04 -.158E-04
   -.116E+04 -.495E+03 0.141E+03   0.116E+04 0.495E+03 -.179E+03   -.518E-03 -.854E-04 0.372E+02   0.178E-02 -.128E-02 0.131E-03
   -.126E+04 -.533E+03 0.141E+03   0.126E+04 0.533E+03 -.179E+03   -.999E-03 -.280E-03 0.372E+02   -.127E-02 0.408E-03 -.359E-05
   -.150E+04 -.653E+03 0.143E+03   0.150E+04 0.653E+03 -.180E+03   -.130E-01 -.592E-01 0.373E+02   0.255E-02 -.312E-03 0.775E-04
   -.139E+04 -.566E+03 0.141E+03   0.139E+04 0.566E+03 -.178E+03   0.337E-01 -.412E-03 0.372E+02   -.512E-03 0.111E-02 0.417E-04
   -.164E+04 -.657E+03 0.145E+03   0.164E+04 0.657E+03 -.182E+03   -.591E-01 0.594E-02 0.373E+02   -.785E-03 0.115E-02 0.453E-04
   -.937E+03 -.394E+03 0.141E+03   0.937E+03 0.394E+03 -.179E+03   0.758E-04 -.517E-04 0.372E+02   -.810E-03 0.112E-02 0.105E-03
   -.105E+04 -.442E+03 0.141E+03   0.105E+04 0.442E+03 -.179E+03   -.375E-03 -.104E-03 0.372E+02   -.745E-03 0.333E-03 0.672E-04
   -.165E+03 -.698E+02 0.141E+03   0.165E+03 0.698E+02 -.179E+03   -.375E-05 0.192E-04 0.372E+02   -.103E-02 0.963E-03 -.102E-03
   -.826E+03 -.350E+03 0.141E+03   0.826E+03 0.350E+03 -.179E+03   -.111E-03 -.154E-04 0.372E+02   0.224E-02 -.351E-03 0.125E-03
   0.164E+04 0.657E+03 0.145E+03   -.164E+04 -.657E+03 -.182E+03   0.591E-01 -.594E-02 0.373E+02   -.131E-02 0.697E-03 0.665E-04
   0.139E+04 0.566E+03 0.141E+03   -.139E+04 -.566E+03 -.178E+03   -.337E-01 0.412E-03 0.372E+02   -.168E-02 0.542E-03 0.241E-04
   0.150E+04 0.653E+03 0.143E+03   -.150E+04 -.653E+03 -.180E+03   0.130E-01 0.592E-01 0.373E+02   0.176E-02 -.850E-03 0.770E-04
   0.116E+04 0.495E+03 0.141E+03   -.116E+04 -.495E+03 -.179E+03   0.518E-03 0.854E-04 0.372E+02   0.841E-03 -.158E-02 0.132E-03
   0.126E+04 0.533E+03 0.141E+03   -.126E+04 -.533E+03 -.179E+03   0.999E-03 0.280E-03 0.372E+02   -.166E-02 0.765E-04 -.350E-04
   0.937E+03 0.394E+03 0.141E+03   -.937E+03 -.394E+03 -.179E+03   -.758E-04 0.517E-04 0.372E+02   -.126E-02 0.817E-03 0.137E-03
   0.105E+04 0.442E+03 0.141E+03   -.105E+04 -.442E+03 -.179E+03   0.375E-03 0.104E-03 0.372E+02   -.202E-02 -.239E-03 0.983E-04
   0.717E+03 0.303E+03 0.141E+03   -.717E+03 -.303E+03 -.179E+03   0.643E-04 0.587E-04 0.372E+02   0.157E-02 -.658E-03 0.120E-03
   0.826E+03 0.350E+03 0.141E+03   -.826E+03 -.350E+03 -.179E+03   0.111E-03 0.154E-04 0.372E+02   0.102E-02 -.402E-03 0.931E-04
   0.496E+03 0.210E+03 0.141E+03   -.496E+03 -.210E+03 -.179E+03   0.223E-04 -.130E-04 0.372E+02   -.138E-02 0.136E-03 0.277E-06
   0.607E+03 0.256E+03 0.141E+03   -.607E+03 -.256E+03 -.179E+03   0.645E-04 0.495E-04 0.372E+02   -.140E-02 0.784E-03 0.789E-04
   0.276E+03 0.116E+03 0.141E+03   -.276E+03 -.116E+03 -.179E+03   0.448E-04 0.509E-04 0.372E+02   -.180E-02 -.103E-03 -.703E-04
   0.386E+03 0.163E+03 0.141E+03   -.386E+03 -.163E+03 -.179E+03   0.536E-04 0.180E-04 0.372E+02   0.101E-02 -.155E-02 0.329E-04
   0.551E+02 0.233E+02 0.141E+03   -.551E+02 -.233E+02 -.179E+03   0.346E-04 -.301E-04 0.372E+02   0.134E-02 -.280E-03 -.158E-03
   0.165E+03 0.698E+02 0.141E+03   -.165E+03 -.698E+02 -.179E+03   0.375E-05 -.192E-04 0.372E+02   -.979E-03 0.957E-03 -.692E-04
   -.156E+04 -.698E+03 0.143E+03   0.156E+04 0.698E+03 -.180E+03   -.122E-01 -.526E-01 0.373E+02   0.226E-02 0.448E-03 0.220E-04
   -.551E+02 -.233E+02 0.141E+03   0.551E+02 0.233E+02 -.179E+03   -.346E-04 0.301E-04 0.372E+02   0.190E-02 -.509E-03 -.126E-03
   -.386E+03 -.163E+03 0.141E+03   0.386E+03 0.163E+03 -.179E+03   -.536E-04 -.180E-04 0.372E+02   0.141E-02 -.138E-02 0.329E-04
   -.276E+03 -.116E+03 0.141E+03   0.276E+03 0.116E+03 -.179E+03   -.448E-04 -.509E-04 0.372E+02   -.979E-03 0.308E-03 -.101E-03
   -.607E+03 -.256E+03 0.141E+03   0.607E+03 0.256E+03 -.179E+03   -.645E-04 -.495E-04 0.372E+02   -.610E-03 0.113E-02 0.111E-03
   -.496E+03 -.210E+03 0.141E+03   0.496E+03 0.210E+03 -.179E+03   -.223E-04 0.130E-04 0.372E+02   -.141E-02 0.787E-04 0.312E-04
   -.717E+03 -.303E+03 0.141E+03   0.717E+03 0.303E+03 -.179E+03   -.643E-04 -.587E-04 0.372E+02   0.169E-02 -.146E-03 0.874E-04
   0.156E+04 0.698E+03 0.143E+03   -.156E+04 -.698E+03 -.180E+03   0.122E-01 0.526E-01 0.373E+02   0.754E-03 0.739E-04 0.187E-04
 -----------------------------------------------------------------------------------------------
   0.384E-07 -.953E-07 -.780E+03   -.500E-11 0.796E-12 -.219E-11   -.139E-16 0.694E-17 0.780E+03   0.799E-03 0.291E-02 0.107E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     21.71123      0.00000      0.06171        -0.005525      0.004805     -0.051496
     51.85096      2.37830      2.18482         0.005525     -0.004805     -0.051496
     49.84164      0.00000      0.06171        -0.002720     -0.001413      0.009339
     29.74849      4.75660      0.06171         0.000159      0.000061     -0.000311
     41.80438      4.75660      0.06171        -0.000221     -0.000101     -0.000297
     33.76712      0.00000      0.06171         0.000059      0.000027     -0.000400
     35.77644      2.37830      2.18482         0.000015      0.000004     -0.000381
     33.76712      4.75660      0.06171         0.000015      0.000006     -0.000376
     35.77644      7.13491      2.18482        -0.000015     -0.000006     -0.000376
     31.75781      2.37830      2.18482         0.000073      0.000039     -0.000338
     47.83233      7.13491      2.18482         0.001802      0.005244     -0.022002
     37.78575      0.00000      0.06171        -0.000015     -0.000004     -0.000381
     39.79507      2.37830      2.18482        -0.000059     -0.000027     -0.000400
     45.82301      0.00000      0.06171        -0.000579     -0.000196     -0.000267
     47.83233      2.37830      2.18482        -0.002921     -0.001352     -0.000489
     37.78575      4.75660      0.06171        -0.000065     -0.000016     -0.000361
     39.79507      7.13491      2.18482        -0.000159     -0.000061     -0.000311
     41.80438      0.00000      0.06171        -0.000073     -0.000039     -0.000338
     43.81370      2.37830      2.18482        -0.000347     -0.000160     -0.000309
     45.82301      4.75660      0.06171        -0.002119     -0.001334     -0.000385
     29.74849      0.00000      0.06171         0.000347      0.000160     -0.000309
     31.75781      7.13491      2.18482         0.000065      0.000016     -0.000361
     25.72986      0.00000      0.06171         0.002921      0.001352     -0.000489
     23.72055      2.37830      2.18482         0.002720      0.001413      0.009339
     19.70192      7.13491      2.18482        -0.000931     -0.002137     -0.020048
     27.73918      7.13491      2.18482         0.000221      0.000101     -0.000297
     25.72986      4.75660      0.06171         0.001347      0.000507     -0.000396
     43.81370      7.13491      2.18482        -0.001347     -0.000507     -0.000396
     23.72055      7.13491      2.18482         0.002119      0.001334     -0.000385
     27.73918      2.37830      2.18482         0.000579      0.000196     -0.000267
     49.84164      4.75660      0.06171         0.000931      0.002137     -0.020048
     21.71123      4.75660      0.06171        -0.001802     -0.005244     -0.022002
     23.72055      7.13491      3.27724         0.000593      0.000381      0.000591
     21.71123      4.75660      1.15413         0.001044     -0.000548      0.018783
     37.78575      0.00000      1.15413        -0.000009     -0.000008      0.000457
     39.79507      2.37830      3.27724        -0.000015     -0.000008      0.000427
     19.70192      7.13491      3.27724         0.001201     -0.000070      0.018415
     23.72055      2.37830      3.27724         0.001477      0.000334     -0.000983
     37.78575      4.75660      1.15413        -0.000017      0.000004      0.000464
     39.79507      7.13491      3.27724        -0.000040     -0.000009      0.000472
     47.83233      2.37830      3.27724        -0.000834     -0.000332      0.000562
     45.82301      0.00000      1.15413        -0.000176     -0.000054      0.000482
     21.71123      0.00000      1.15413         0.000753      0.000890      0.038287
     49.84164      4.75660      1.15413        -0.001201      0.000070      0.018415
     35.77644      7.13491      3.27724        -0.000004     -0.000006      0.000469
     51.85096      2.37830      3.27724        -0.000753     -0.000890      0.038287
     27.73918      7.13491      3.27724         0.000059      0.000025      0.000463
     49.84164      0.00000      1.15413        -0.001477     -0.000334     -0.000983
     25.72986      4.75660      1.15413         0.000433      0.000184      0.000423
     29.74849      0.00000      1.15413         0.000105      0.000053      0.000476
     31.75781      2.37830      3.27724         0.000014      0.000017      0.000474
     41.80438      4.75660      1.15413        -0.000059     -0.000025      0.000463
     41.80438      0.00000      1.15413        -0.000014     -0.000017      0.000474
     29.74849      4.75660      1.15413         0.000040      0.000009      0.000472
     31.75781      7.13491      3.27724         0.000017     -0.000004      0.000464
     27.73918      2.37830      3.27724         0.000176      0.000054      0.000482
     43.81370      7.13491      3.27724        -0.000433     -0.000184      0.000423
     25.72986      0.00000      1.15413         0.000834      0.000332      0.000562
     33.76712      0.00000      1.15413         0.000015      0.000008      0.000427
     35.77644      2.37830      3.27724         0.000009      0.000008      0.000457
     47.83233      7.13491      3.27724        -0.001044      0.000548      0.018783
     45.82301      4.75660      1.15413        -0.000593     -0.000381      0.000591
     33.76712      4.75660      1.15413         0.000004      0.000006      0.000469
     43.81370      2.37830      3.27724        -0.000105     -0.000053      0.000476
     45.82301      4.75660      3.14801        -0.002018     -0.001202      0.000057
     47.83233      2.37830      1.02490        -0.002829     -0.001306      0.000074
     47.83233      7.13491      1.02490         0.006354      0.010428      0.002673
     49.84164      0.00000      3.14801        -0.003116     -0.001404     -0.007283
     51.85096      2.37830      1.02490         0.015447     -0.004329      0.012205
     45.82301      0.00000      3.14801        -0.000498     -0.000192     -0.000218
     43.81370      7.13491      1.02490        -0.001212     -0.000435     -0.000132
     35.77644      7.13491      1.02490        -0.000031      0.000000     -0.000065
     43.81370      2.37830      1.02490        -0.000318     -0.000143     -0.000199
     21.71123      0.00000      3.14801        -0.015447      0.004329      0.012205
     23.72055      2.37830      1.02490         0.003116      0.001404     -0.007283
     21.71123      4.75660      3.14801        -0.006354     -0.010428      0.002673
     23.72055      7.13491      1.02490         0.002018      0.001202      0.000057
     25.72986      0.00000      3.14801         0.002829      0.001306      0.000074
     27.73918      2.37830      1.02490         0.000498      0.000192     -0.000218
     25.72986      4.75660      3.14801         0.001212      0.000435     -0.000132
     27.73918      7.13491      1.02490         0.000255      0.000112     -0.000184
     29.74849      0.00000      3.14801         0.000318      0.000143     -0.000199
     31.75781      2.37830      1.02490         0.000125      0.000035     -0.000145
     29.74849      4.75660      3.14801         0.000140      0.000074     -0.000181
     31.75781      7.13491      1.02490         0.000019      0.000035     -0.000076
     33.76712      0.00000      3.14801         0.000082      0.000029     -0.000016
     35.77644      2.37830      1.02490         0.000006     -0.000009     -0.000031
     33.76712      4.75660      3.14801         0.000031     -0.000000     -0.000065
     49.84164      4.75660      3.14801         0.005786      0.007791      0.001776
     37.78575      0.00000      3.14801        -0.000006      0.000009     -0.000031
     39.79507      2.37830      1.02490        -0.000082     -0.000029     -0.000016
     37.78575      4.75660      3.14801        -0.000019     -0.000035     -0.000076
     39.79507      7.13491      1.02490        -0.000140     -0.000074     -0.000181
     41.80438      0.00000      3.14801        -0.000125     -0.000035     -0.000145
     41.80438      4.75660      3.14801        -0.000255     -0.000112     -0.000184
     19.70192      7.13491      1.02490        -0.005786     -0.007791      0.001776
 -----------------------------------------------------------------------------------
    total drift:                                0.000799      0.002909      0.003878


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -646.03405118 eV

  energy  without entropy=     -646.03405118  energy(sigma->0) =     -646.03405118
 


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


    POTLOK:  cpu time      1.2914: real time      1.2977


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


 writing wavefunctions
     LOOP+:  cpu time   1211.4886: real time   1221.4051
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -6.743282;  320.000000 electrons
         Band energy:-0.364921E+04;  BLOECHL correction:    0.000000

 total amount of memory used by VASP MPI-rank0   780273. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     155640. kBytes
   fftplans  :      83815. kBytes
   grid      :     145539. kBytes
   one-center:         73. kBytes
   wavefun   :     365206. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1327.957
                            User time (sec):     1270.393
                          System time (sec):       57.565
                         Elapsed time (sec):     1339.172
  
                   Maximum memory used (kb):     1339344.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       239951
                          Major page faults:          104
                 Voluntary context switches:         1359
