 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  23:28:46
 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 = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.284  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

 
 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 =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.12E-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)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  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     17.0916: real time     17.1688
 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:
 charge density of overlapping atoms calculated
 number of electron     320.0000000 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      0.0032: real time      0.0032


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




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


    POTLOK:  cpu time      1.2625: real time      1.2702
    SETDIJ:  cpu time      0.0138: real time      0.0140
     EDDAV:  cpu time    218.4755: real time    220.2483
       DOS:  cpu time      0.0014: real time      0.0016
    CHARGE:  cpu time      6.3006: real time      6.3545
    MIXING:  cpu time      0.0423: real time      0.0426
    --------------------------------------------
      LOOP:  cpu time    226.0963: real time    227.9313

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) :-0.6979632E+03  (-0.2240974E+02)
 number of electron     319.9999998 magnetization 
 augmentation part       10.9161250 magnetization 

 Broyden mixing:
  rms(total) = 0.47006E+01    rms(broyden)= 0.47005E+01
  rms(prec ) = 0.47269E+01
  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   =   -421952.77481474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1083.87179613
  PAW double counting   =     10098.84177370   -10155.45833960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4678.56234652
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -697.96324371 eV

  energy without entropy =     -697.96324371  energy(sigma->0) =     -697.96324371


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




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


    POTLOK:  cpu time      1.2804: real time      1.2876
    SETDIJ:  cpu time      0.0164: real time      0.0164
     EDDAV:  cpu time    218.8071: real time    220.5552
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3064: real time      6.3486
    MIXING:  cpu time      0.0409: real time      0.0411
    --------------------------------------------
      LOOP:  cpu time    226.4518: real time    228.2493

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) : 0.4845383E+02  (-0.9647474E+01)
 number of electron     319.9999998 magnetization 
 augmentation part        9.9230203 magnetization 

 Broyden mixing:
  rms(total) = 0.25602E+01    rms(broyden)= 0.25602E+01
  rms(prec ) = 0.25693E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4660
  1.4660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422460.50139051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1116.98796514
  PAW double counting   =     16015.48610485   -16078.30918435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4149.29159884
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -649.50941640 eV

  energy without entropy =     -649.50941640  energy(sigma->0) =     -649.50941640


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




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


    POTLOK:  cpu time      1.2713: real time      1.2782
    SETDIJ:  cpu time      0.0156: real time      0.0156
     EDDAV:  cpu time    220.5416: real time    222.3643
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4303: real time      6.4822
    MIXING:  cpu time      0.0414: real time      0.0420
    --------------------------------------------
      LOOP:  cpu time    228.3008: real time    230.1829

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) : 0.9364441E+01  (-0.3168685E+01)
 number of electron     319.9999998 magnetization 
 augmentation part        9.8025451 magnetization 

 Broyden mixing:
  rms(total) = 0.11219E+01    rms(broyden)= 0.11219E+01
  rms(prec ) = 0.11239E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5343
  1.0040  2.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422728.00746254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1135.15089054
  PAW double counting   =     23042.00490935   -23108.44786969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3886.96413077
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.14497579 eV

  energy without entropy =     -640.14497579  energy(sigma->0) =     -640.14497579


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




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


    POTLOK:  cpu time      1.2553: real time      1.2637
    SETDIJ:  cpu time      0.0178: real time      0.0178
     EDDAV:  cpu time    233.7746: real time    235.7563
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3219: real time      6.3626
    MIXING:  cpu time      0.0420: real time      0.0422
    --------------------------------------------
      LOOP:  cpu time    241.4122: real time    243.4431

 eigenvalue-minimisations  :  4592
 total energy-change (2. order) : 0.2480077E+00  (-0.4301147E+00)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4734633 magnetization 

 Broyden mixing:
  rms(total) = 0.34245E+00    rms(broyden)= 0.34245E+00
  rms(prec ) = 0.34354E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4776
  2.1255  0.9033  1.4041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422814.15605406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.46712736
  PAW double counting   =     27727.95189055   -27795.58744253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3805.69117672
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.89696808 eV

  energy without entropy =     -639.89696808  energy(sigma->0) =     -639.89696808


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




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


    POTLOK:  cpu time      1.2623: real time      1.2690
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time    227.9607: real time    229.7920
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4323: real time      6.4710
    MIXING:  cpu time      0.0470: real time      0.0477
    --------------------------------------------
      LOOP:  cpu time    235.7166: real time    237.5941

 eigenvalue-minimisations  :  4448
 total energy-change (2. order) : 0.7448120E-01  (-0.4459099E-01)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4562047 magnetization 

 Broyden mixing:
  rms(total) = 0.10621E+00    rms(broyden)= 0.10621E+00
  rms(prec ) = 0.10695E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4868
  2.2816  1.0368  1.0368  1.5920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422801.61108300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.77394237
  PAW double counting   =     28673.16920436   -28740.23996254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3818.03327539
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.82248689 eV

  energy without entropy =     -639.82248689  energy(sigma->0) =     -639.82248689


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




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


    POTLOK:  cpu time      1.2628: real time      1.2693
    SETDIJ:  cpu time      0.0436: real time      0.0437
     EDDAV:  cpu time    248.4973: real time    250.5179
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3197: real time      6.3577
    MIXING:  cpu time      0.0473: real time      0.0482
    --------------------------------------------
      LOOP:  cpu time    256.1713: real time    258.2373

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) :-0.3613210E-02  (-0.5258623E-02)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4860120 magnetization 

 Broyden mixing:
  rms(total) = 0.42358E-01    rms(broyden)= 0.42358E-01
  rms(prec ) = 0.43436E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4357
  2.2395  1.5853  1.5853  0.8841  0.8841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422805.32358409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.91085315
  PAW double counting   =     28978.00570109   -29044.83889991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3814.69885765
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.82610010 eV

  energy without entropy =     -639.82610010  energy(sigma->0) =     -639.82610010


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




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


    POTLOK:  cpu time      1.2785: real time      1.2878
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time    238.6253: real time    240.5847
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4393: real time      6.4787
    MIXING:  cpu time      0.0482: real time      0.0485
    --------------------------------------------
      LOOP:  cpu time    246.4037: real time    248.4122

 eigenvalue-minimisations  :  4696
 total energy-change (2. order) : 0.3253505E-03  (-0.4149897E-03)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4803432 magnetization 

 Broyden mixing:
  rms(total) = 0.22271E-01    rms(broyden)= 0.22271E-01
  rms(prec ) = 0.23943E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5704
  2.6578  2.3085  1.4863  0.9344  0.9344  1.1008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422811.73257254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.12567237
  PAW double counting   =     28931.50111963   -28998.29242127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3808.54626025
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.82577475 eV

  energy without entropy =     -639.82577475  energy(sigma->0) =     -639.82577475


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




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


    POTLOK:  cpu time      1.2647: real time      1.2715
    SETDIJ:  cpu time      0.0185: real time      0.0185
     EDDAV:  cpu time    239.7057: real time    241.6230
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3147: real time      6.3550
    MIXING:  cpu time      0.0454: real time      0.0457
    --------------------------------------------
      LOOP:  cpu time    247.3495: real time    249.3142

 eigenvalue-minimisations  :  4720
 total energy-change (2. order) : 0.1311660E-02  (-0.1953164E-03)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4782079 magnetization 

 Broyden mixing:
  rms(total) = 0.61700E-02    rms(broyden)= 0.61700E-02
  rms(prec ) = 0.10085E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5126
  2.6632  2.3243  1.4300  1.4300  0.9298  0.9298  0.8808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422819.56045789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.27574724
  PAW double counting   =     28915.39716615   -28982.11288082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3800.94272508
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.82446309 eV

  energy without entropy =     -639.82446309  energy(sigma->0) =     -639.82446309


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




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


    POTLOK:  cpu time      1.2638: real time      1.2731
    SETDIJ:  cpu time      0.0180: real time      0.0181
     EDDAV:  cpu time    246.2870: real time    248.3001
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4187: real time      6.4588
    MIXING:  cpu time      0.0468: real time      0.0472
    --------------------------------------------
      LOOP:  cpu time    254.0349: real time    256.0978

 eigenvalue-minimisations  :  4904
 total energy-change (2. order) : 0.6707505E-03  (-0.6633829E-04)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4793271 magnetization 

 Broyden mixing:
  rms(total) = 0.53673E-02    rms(broyden)= 0.53673E-02
  rms(prec ) = 0.93511E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4489
  2.6814  2.3892  1.5645  1.5645  0.9263  0.9263  0.8883  0.6505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422822.66957679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.27578535
  PAW double counting   =     28913.33035335   -28980.04806593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3797.83097564
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.82379234 eV

  energy without entropy =     -639.82379234  energy(sigma->0) =     -639.82379234


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




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


    POTLOK:  cpu time      1.2685: real time      1.2748
    SETDIJ:  cpu time      0.0175: real time      0.0175
     EDDAV:  cpu time    253.6168: real time    256.0012
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3168: real time      6.3549
    MIXING:  cpu time      0.0474: real time      0.0477
    --------------------------------------------
      LOOP:  cpu time    261.2674: real time    263.6965

 eigenvalue-minimisations  :  5088
 total energy-change (2. order) : 0.9998226E-03  (-0.1265926E-04)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4794284 magnetization 

 Broyden mixing:
  rms(total) = 0.41350E-02    rms(broyden)= 0.41350E-02
  rms(prec ) = 0.83786E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6382
  3.6052  2.5626  2.2790  1.3638  1.3638  0.9472  0.9472  0.8377  0.8377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422827.39146221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.29427330
  PAW double counting   =     28904.75310744   -28971.47618373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3793.12121463
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.82279251 eV

  energy without entropy =     -639.82279251  energy(sigma->0) =     -639.82279251


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




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


    POTLOK:  cpu time      1.2733: real time      1.2803
    SETDIJ:  cpu time      0.0159: real time      0.0160
     EDDAV:  cpu time    247.5757: real time    249.5807
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4311: real time      6.4728
    MIXING:  cpu time      0.0514: real time      0.0517
    --------------------------------------------
      LOOP:  cpu time    255.3479: real time    257.4020

 eigenvalue-minimisations  :  4912
 total energy-change (2. order) : 0.2652309E-02  (-0.1140970E-03)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4789447 magnetization 

 Broyden mixing:
  rms(total) = 0.42250E-02    rms(broyden)= 0.42249E-02
  rms(prec ) = 0.75803E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6563
  4.1022  2.5924  2.3336  1.5105  1.5105  0.8988  0.8988  0.9217  0.9217  0.8728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422842.01088662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.35218046
  PAW double counting   =     28895.24148582   -28961.97872191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3778.54288527
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.82014021 eV

  energy without entropy =     -639.82014021  energy(sigma->0) =     -639.82014021


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




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


    POTLOK:  cpu time      1.2737: real time      1.2841
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time    243.7654: real time    245.7748
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      6.3124: real time      6.3551
    MIXING:  cpu time      0.0509: real time      0.0512
    --------------------------------------------
      LOOP:  cpu time    251.4238: real time    253.4867

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) : 0.1720789E-02  (-0.1434417E-03)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4782005 magnetization 

 Broyden mixing:
  rms(total) = 0.30953E-02    rms(broyden)= 0.30953E-02
  rms(prec ) = 0.63835E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8581
  6.2159  2.6727  2.3591  1.9945  1.4581  1.0817  1.0817  0.9387  0.9387  0.8488
  0.8488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422853.27768063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.36584129
  PAW double counting   =     28900.10036117   -28966.83562836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3767.29000021
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81841942 eV

  energy without entropy =     -639.81841942  energy(sigma->0) =     -639.81841942


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




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


    POTLOK:  cpu time      1.2760: real time      1.2834
    SETDIJ:  cpu time      0.0133: real time      0.0133
     EDDAV:  cpu time    250.1163: real time    252.2193
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4279: real time      6.4693
    MIXING:  cpu time      0.0543: real time      0.0546
    --------------------------------------------
      LOOP:  cpu time    257.8883: real time    260.0405

 eigenvalue-minimisations  :  4976
 total energy-change (2. order) : 0.2145912E-02  (-0.9573158E-04)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4784579 magnetization 

 Broyden mixing:
  rms(total) = 0.26056E-02    rms(broyden)= 0.26056E-02
  rms(prec ) = 0.55958E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0085
  7.5215  3.0780  2.5030  1.8543  1.8543  1.3290  1.3290  0.9609  0.9609  0.9623
  0.8744  0.8744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422865.79487341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.35960298
  PAW double counting   =     28903.45309425   -28970.17962120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3754.77316344
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81627350 eV

  energy without entropy =     -639.81627350  energy(sigma->0) =     -639.81627350


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




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


    POTLOK:  cpu time      1.2719: real time      1.2783
    SETDIJ:  cpu time      0.0162: real time      0.0162
     EDDAV:  cpu time    241.2623: real time    243.2366
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3071: real time      6.3446
    MIXING:  cpu time      0.0549: real time      0.0552
    --------------------------------------------
      LOOP:  cpu time    248.9128: real time    250.9314

 eigenvalue-minimisations  :  4760
 total energy-change (2. order) : 0.7381053E-03  (-0.7160057E-04)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4783307 magnetization 

 Broyden mixing:
  rms(total) = 0.31201E-02    rms(broyden)= 0.31200E-02
  rms(prec ) = 0.54541E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9852
  8.0576  2.9988  2.5003  2.0082  2.0082  1.4569  1.4569  0.9599  0.9599  1.0138
  0.9140  0.7940  0.6796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422875.78174229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.36006848
  PAW double counting   =     28908.54919181   -28975.27243545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3744.78930527
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81553540 eV

  energy without entropy =     -639.81553540  energy(sigma->0) =     -639.81553540


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




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      1.2754: real time      1.2830
    SETDIJ:  cpu time      0.0182: real time      0.0183
     EDDAV:  cpu time    253.5718: real time    255.6340
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      6.4211: real time      6.4671
    MIXING:  cpu time      0.0584: real time      0.0592
    --------------------------------------------
      LOOP:  cpu time    261.3466: real time    263.4634

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3249290E-03  (-0.2663300E-04)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4779583 magnetization 

 Broyden mixing:
  rms(total) = 0.20380E-02    rms(broyden)= 0.20379E-02
  rms(prec ) = 0.45656E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2001
 10.7457  3.4760  2.5244  2.3579  1.8010  1.8010  1.2796  1.2796  0.9753  0.9753
  0.9352  0.9352  0.8575  0.8575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422883.85589531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.37045957
  PAW double counting   =     28905.85858418   -28972.58249274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3736.72455349
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81521047 eV

  energy without entropy =     -639.81521047  energy(sigma->0) =     -639.81521047


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




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      1.2703: real time      1.2768
    SETDIJ:  cpu time      0.0174: real time      0.0175
     EDDAV:  cpu time    292.2785: real time    294.7539
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3168: real time      6.3560
    MIXING:  cpu time      0.0632: real time      0.0636
    --------------------------------------------
      LOOP:  cpu time    299.9468: real time    302.4682

 eigenvalue-minimisations  :  5968
 total energy-change (2. order) : 0.6360354E-03  (-0.2065177E-04)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4779622 magnetization 

 Broyden mixing:
  rms(total) = 0.22368E-02    rms(broyden)= 0.22368E-02
  rms(prec ) = 0.42032E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2639
 12.1307  3.6995  2.7003  2.4514  1.5739  1.5739  1.7215  1.5719  1.0547  1.0547
  0.9545  0.9545  0.8430  0.8430  0.8302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422896.87681402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.36209856
  PAW double counting   =     28904.15440157   -28970.87323200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3723.69971586
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81457443 eV

  energy without entropy =     -639.81457443  energy(sigma->0) =     -639.81457443


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




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      1.2691: real time      1.2764
    SETDIJ:  cpu time      0.0172: real time      0.0173
     EDDAV:  cpu time    238.4198: real time    240.3583
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4198: real time      6.4591
    MIXING:  cpu time      0.0629: real time      0.0633
    --------------------------------------------
      LOOP:  cpu time    246.1893: real time    248.1749

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.2695759E-03  (-0.5869814E-04)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4783128 magnetization 

 Broyden mixing:
  rms(total) = 0.22603E-02    rms(broyden)= 0.22603E-02
  rms(prec ) = 0.39196E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2302
 12.7769  4.0517  2.6773  2.4264  1.7755  1.7755  1.8499  1.4366  1.1319  0.9582
  0.9582  0.8453  0.8453  0.9074  0.8787  0.3891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422903.68527192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.36228713
  PAW double counting   =     28902.49906073   -28969.21788761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3716.89118051
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81430486 eV

  energy without entropy =     -639.81430486  energy(sigma->0) =     -639.81430486


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      1.2691: real time      1.2752
    SETDIJ:  cpu time      0.0163: real time      0.0164
     EDDAV:  cpu time    288.0705: real time    290.4230
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3102: real time      6.3499
    MIXING:  cpu time      0.0679: real time      0.0683
    --------------------------------------------
      LOOP:  cpu time    295.7346: real time    298.1333

 eigenvalue-minimisations  :  5936
 total energy-change (2. order) : 0.3763708E-03  (-0.1814761E-04)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4782491 magnetization 

 Broyden mixing:
  rms(total) = 0.15546E-02    rms(broyden)= 0.15546E-02
  rms(prec ) = 0.31400E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5748
 16.0725  6.2660  3.1214  2.5117  2.3032  1.8725  1.8725  1.3207  1.3207  0.9710
  0.9710  0.9460  0.9460  0.9220  0.8015  0.8015  0.7515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422915.19170936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.37072355
  PAW double counting   =     28902.43006576   -28969.15255207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3705.38914369
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81392849 eV

  energy without entropy =     -639.81392849  energy(sigma->0) =     -639.81392849


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      1.2667: real time      1.2737
    SETDIJ:  cpu time      0.0168: real time      0.0169
     EDDAV:  cpu time    269.4347: real time    271.6683
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.4332: real time      6.4717
    MIXING:  cpu time      0.0682: real time      0.0686
    --------------------------------------------
      LOOP:  cpu time    277.2210: real time    279.5006

 eigenvalue-minimisations  :  5448
 total energy-change (2. order) : 0.7154983E-03  (-0.3849646E-04)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4779605 magnetization 

 Broyden mixing:
  rms(total) = 0.19158E-02    rms(broyden)= 0.19158E-02
  rms(prec ) = 0.28828E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5636
 17.2504  6.7260  2.8772  2.3815  2.3815  1.8755  1.8755  1.5542  1.2977  1.1291
  0.9648  0.9648  0.9260  0.9260  0.8791  0.7907  0.7907  0.5544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422929.22003313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38849446
  PAW double counting   =     28899.20012054   -28965.92780888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3691.37267330
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81321299 eV

  energy without entropy =     -639.81321299  energy(sigma->0) =     -639.81321299


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      1.2665: real time      1.2730
    SETDIJ:  cpu time      0.0182: real time      0.0183
     EDDAV:  cpu time    238.6129: real time    240.5742
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3156: real time      6.3559
    MIXING:  cpu time      0.0697: real time      0.0703
    --------------------------------------------
      LOOP:  cpu time    246.2834: real time    248.2921

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.7876613E-05  (-0.1049198E-03)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4777094 magnetization 

 Broyden mixing:
  rms(total) = 0.19532E-02    rms(broyden)= 0.19532E-02
  rms(prec ) = 0.27075E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4424
 17.2615  6.7859  2.9023  2.3809  2.3809  1.8584  1.8584  1.6216  1.2915  1.1380
  0.9731  0.9731  0.9249  0.9249  0.8654  0.7990  0.7990  0.5389  0.1276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422933.26906255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38550945
  PAW double counting   =     28902.74210518   -28969.46732456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3687.32313571
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81322087 eV

  energy without entropy =     -639.81322087  energy(sigma->0) =     -639.81322087


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      1.2663: real time      1.2737
    SETDIJ:  cpu time      0.0176: real time      0.0176
     EDDAV:  cpu time    274.5598: real time    276.7738
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4031: real time      6.4528
    MIXING:  cpu time      0.0789: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time    282.3262: real time    284.5978

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) : 0.7791292E-05  (-0.1578319E-04)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4779680 magnetization 

 Broyden mixing:
  rms(total) = 0.16818E-02    rms(broyden)= 0.16817E-02
  rms(prec ) = 0.23914E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4615
 18.1168  6.9675  2.8717  2.4380  2.4380  1.8576  1.8576  1.6236  1.3854  0.8219
  0.8219  1.0991  0.9820  0.9820  0.9399  0.9399  0.8536  0.7999  0.7999  0.6335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422936.27784262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38243069
  PAW double counting   =     28901.96079230   -28968.68483792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3684.31244285
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81321307 eV

  energy without entropy =     -639.81321307  energy(sigma->0) =     -639.81321307


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      1.2661: real time      1.2743
    SETDIJ:  cpu time      0.0162: real time      0.0163
     EDDAV:  cpu time    280.1592: real time    282.4893
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3030: real time      6.3509
    MIXING:  cpu time      0.0770: real time      0.0775
    --------------------------------------------
      LOOP:  cpu time    287.8221: real time    290.2088

 eigenvalue-minimisations  :  5672
 total energy-change (2. order) : 0.6106686E-05  (-0.5934422E-05)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4779277 magnetization 

 Broyden mixing:
  rms(total) = 0.13245E-02    rms(broyden)= 0.13245E-02
  rms(prec ) = 0.18984E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7443
 21.3040  9.0311  3.8780  2.5388  2.3526  2.3526  2.0269  1.5993  1.5993  1.3289
  1.2687  1.0091  0.9469  0.9469  0.8566  0.8566  0.8433  0.8433  0.7965  0.6255
  0.6255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422944.08332301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38873667
  PAW double counting   =     28903.79758101   -28970.52183998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3676.51304898
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81320697 eV

  energy without entropy =     -639.81320697  energy(sigma->0) =     -639.81320697


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      1.2660: real time      1.2752
    SETDIJ:  cpu time      0.0177: real time      0.0177
     EDDAV:  cpu time    265.8453: real time    268.1500
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4167: real time      6.4555
    MIXING:  cpu time      0.0814: real time      0.0819
    --------------------------------------------
      LOOP:  cpu time    273.6277: real time    275.9808

 eigenvalue-minimisations  :  5344
 total energy-change (2. order) : 0.9515380E-04  (-0.1809796E-04)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4779262 magnetization 

 Broyden mixing:
  rms(total) = 0.10289E-02    rms(broyden)= 0.10289E-02
  rms(prec ) = 0.14558E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8808
 23.7212 10.2220  4.9935  2.8830  2.4953  2.2436  1.8115  1.8115  1.6174  1.3388
  1.2242  0.9771  0.9771  0.6997  0.6997  0.8392  0.8392  0.9066  0.9066  0.8230
  0.7520  0.5950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422951.65066153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39153738
  PAW double counting   =     28903.02382202   -28969.74697644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3668.94952056
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81311181 eV

  energy without entropy =     -639.81311181  energy(sigma->0) =     -639.81311181


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      1.2753: real time      1.2827
    SETDIJ:  cpu time      0.0173: real time      0.0173
     EDDAV:  cpu time    240.5055: real time    242.4655
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3124: real time      6.3513
    MIXING:  cpu time      0.0833: real time      0.0837
    --------------------------------------------
      LOOP:  cpu time    248.1943: real time    250.2011

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) :-0.9691663E-04  (-0.3403382E-04)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4779471 magnetization 

 Broyden mixing:
  rms(total) = 0.13064E-02    rms(broyden)= 0.13064E-02
  rms(prec ) = 0.15604E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7894
 23.8968 10.3262  5.0718  2.8891  2.5065  2.2247  1.8263  1.8263  1.6481  1.3286
  1.2179  0.9803  0.9803  0.8433  0.8433  0.9167  0.9167  0.7894  0.7894  0.6341
  0.6341  0.5331  0.5331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422955.36370724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38881035
  PAW double counting   =     28904.35857312   -28971.08083595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3665.23473634
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81320873 eV

  energy without entropy =     -639.81320873  energy(sigma->0) =     -639.81320873


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      1.2676: real time      1.2740
    SETDIJ:  cpu time      0.0181: real time      0.0181
     EDDAV:  cpu time    239.4764: real time    241.4666
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.4178: real time      6.4581
    MIXING:  cpu time      0.0878: real time      0.0882
    --------------------------------------------
      LOOP:  cpu time    247.2690: real time    249.3064

 eigenvalue-minimisations  :  4720
 total energy-change (2. order) :-0.1368917E-03  (-0.3142487E-04)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4779363 magnetization 

 Broyden mixing:
  rms(total) = 0.12688E-02    rms(broyden)= 0.12687E-02
  rms(prec ) = 0.15075E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7091
 24.0434 10.4367  5.1419  2.8940  2.5001  2.2210  1.8142  1.8142  1.6859  1.3406
  1.2148  0.9830  0.9830  0.9191  0.9191  0.8400  0.8400  0.7897  0.7690  0.6745
  0.6745  0.6055  0.4573  0.4573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422955.82451617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38936173
  PAW double counting   =     28904.07331050   -28970.79588008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3664.77430892
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81334562 eV

  energy without entropy =     -639.81334562  energy(sigma->0) =     -639.81334562


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      1.2679: real time      1.2749
    SETDIJ:  cpu time      0.0168: real time      0.0169
     EDDAV:  cpu time    234.8373: real time    236.7983
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.3110: real time      6.3491
    MIXING:  cpu time      0.0915: real time      0.0920
    --------------------------------------------
      LOOP:  cpu time    242.5260: real time    244.5326

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.4427427E-04  (-0.5256301E-06)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4779034 magnetization 

 Broyden mixing:
  rms(total) = 0.10054E-02    rms(broyden)= 0.10054E-02
  rms(prec ) = 0.12819E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7976
 25.6363 11.1317  5.4638  2.8632  2.5521  2.3117  1.7688  1.7688  1.7403  1.0945
  1.0945  1.4189  1.1234  0.9852  0.9852  0.9981  0.7907  0.7907  0.8528  0.8528
  0.8687  0.7975  0.7975  0.6263  0.6263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422956.13558719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38937744
  PAW double counting   =     28903.86880127   -28970.59131393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3664.46335481
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81338990 eV

  energy without entropy =     -639.81338990  energy(sigma->0) =     -639.81338990


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      1.2735: real time      1.2804
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time    217.7881: real time    220.0065
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4032: real time      6.4611
    MIXING:  cpu time      0.1005: real time      0.1012
    --------------------------------------------
      LOOP:  cpu time    225.5782: real time    227.8621

 eigenvalue-minimisations  :  4216
 total energy-change (2. order) :-0.1406840E-03  (-0.3761102E-06)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778733 magnetization 

 Broyden mixing:
  rms(total) = 0.57929E-03    rms(broyden)= 0.57929E-03
  rms(prec ) = 0.94143E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4787
 38.5794 14.1884  6.8778  3.4760  2.6282  2.6282  2.1963  1.8950  1.8950  1.6125
  0.9368  0.9368  1.2686  1.2686  1.0235  1.0235  0.8204  0.8204  0.9202  0.9202
  0.8430  0.8430  0.7533  0.7454  0.6729  0.6729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422957.40923883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38855983
  PAW double counting   =     28902.95769275   -28969.67943954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3663.18979211
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81353058 eV

  energy without entropy =     -639.81353058  energy(sigma->0) =     -639.81353058


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      1.2697: real time      1.2775
    SETDIJ:  cpu time      0.0173: real time      0.0174
     EDDAV:  cpu time    233.1198: real time    235.0287
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3276: real time      6.3707
    MIXING:  cpu time      0.1023: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time    240.8372: real time    242.7978

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.2506107E-03  (-0.2409597E-05)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778160 magnetization 

 Broyden mixing:
  rms(total) = 0.13479E-02    rms(broyden)= 0.13479E-02
  rms(prec ) = 0.15021E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4333
 39.8077 14.3265  6.8517  3.5978  2.6939  2.3222  2.3222  1.9258  1.9258  1.8056
  1.3711  0.8691  0.8691  1.2177  1.0133  1.0133  0.8685  0.8685  0.9204  0.9204
  0.8671  0.8042  0.8042  0.6857  0.6857  0.6708  0.6708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422959.69586483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38813772
  PAW double counting   =     28901.53578034   -28968.25828665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3660.90223510
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81378119 eV

  energy without entropy =     -639.81378119  energy(sigma->0) =     -639.81378119


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      1.2693: real time      1.2775
    SETDIJ:  cpu time      0.0167: real time      0.0167
     EDDAV:  cpu time    240.1620: real time    242.1539
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4218: real time      6.4602
    MIXING:  cpu time      0.1045: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time    247.9748: real time    250.0139

 eigenvalue-minimisations  :  4744
 total energy-change (2. order) :-0.3408691E-04  (-0.3448373E-05)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4777609 magnetization 

 Broyden mixing:
  rms(total) = 0.91164E-03    rms(broyden)= 0.91163E-03
  rms(prec ) = 0.11162E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3143
 39.8572 14.3233  6.8535  3.6088  2.6968  2.3227  2.3227  1.9266  1.9266  1.8097
  1.3706  0.8662  0.8662  1.2172  1.0118  1.0118  0.8706  0.8706  0.9188  0.9188
  0.8634  0.8059  0.8059  0.6835  0.6835  0.6695  0.6695  0.0493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422959.90707037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38877579
  PAW double counting   =     28901.91789160   -28968.64064840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3660.69145123
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81381528 eV

  energy without entropy =     -639.81381528  energy(sigma->0) =     -639.81381528


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      1.2760: real time      1.2838
    SETDIJ:  cpu time      0.0100: real time      0.0101
     EDDAV:  cpu time    231.2034: real time    233.5117
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3062: real time      6.3457
    MIXING:  cpu time      0.1086: real time      0.1091
    --------------------------------------------
      LOOP:  cpu time    238.9047: real time    241.2609

 eigenvalue-minimisations  :  4424
 total energy-change (2. order) :-0.2059539E-04  (-0.3770744E-06)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4777707 magnetization 

 Broyden mixing:
  rms(total) = 0.71927E-03    rms(broyden)= 0.71926E-03
  rms(prec ) = 0.95918E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3505
 41.9246 14.5923  6.9146  4.0490  2.8177  2.3632  2.3632  1.8774  1.8774  1.6970
  1.4581  0.8683  0.8683  1.1223  1.0548  1.0548  0.9084  0.9084  0.9170  0.9170
  0.8559  0.7718  0.7718  0.7655  0.7655  0.6773  0.6773  0.6633  0.6633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422959.87784500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38851162
  PAW double counting   =     28901.79083170   -28968.51363733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3660.72038419
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81383587 eV

  energy without entropy =     -639.81383587  energy(sigma->0) =     -639.81383587


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      1.2693: real time      1.2775
    SETDIJ:  cpu time      0.0167: real time      0.0167
     EDDAV:  cpu time    228.4604: real time    230.3544
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4250: real time      6.4635
    MIXING:  cpu time      0.1146: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time    236.2865: real time    238.2278

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.6300049E-04  (-0.4768024E-06)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778123 magnetization 

 Broyden mixing:
  rms(total) = 0.54514E-03    rms(broyden)= 0.54514E-03
  rms(prec ) = 0.81701E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3364
 43.3036 14.6087  7.0796  4.0615  2.8644  2.4066  2.2897  1.8407  1.8407  1.5199
  1.5199  1.0332  1.0332  1.2326  1.2326  0.7576  0.7576  1.1016  0.9397  0.9397
  0.9018  0.9018  0.7557  0.7557  0.8739  0.8094  0.8094  0.6524  0.6524  0.6166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422960.15022350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38788586
  PAW double counting   =     28901.64128947   -28968.36432388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3660.44721414
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81389887 eV

  energy without entropy =     -639.81389887  energy(sigma->0) =     -639.81389887


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      1.2698: real time      1.2763
    SETDIJ:  cpu time      0.0146: real time      0.0146
     EDDAV:  cpu time    275.8177: real time    278.0702
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3081: real time      6.3461
    MIXING:  cpu time      0.1169: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time    283.5276: real time    285.8252

 eigenvalue-minimisations  :  5616
 total energy-change (2. order) :-0.4257537E-04  (-0.1885414E-05)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4779089 magnetization 

 Broyden mixing:
  rms(total) = 0.13133E-02    rms(broyden)= 0.13133E-02
  rms(prec ) = 0.14434E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2815
 43.9235 14.7137  7.1560  4.1484  2.9110  2.3654  2.3654  1.8110  1.8110  1.5260
  1.5260  1.1106  1.1106  0.8336  0.8336  1.1383  1.1383  1.0656  0.9540  0.9540
  0.9056  0.8988  0.8988  0.7926  0.7926  0.7299  0.7299  0.6773  0.6773  0.6134
  0.6134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422960.49456465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38682271
  PAW double counting   =     28902.07187805   -28968.79469434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3660.10207055
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81394145 eV

  energy without entropy =     -639.81394145  energy(sigma->0) =     -639.81394145


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      1.2669: real time      1.2735
    SETDIJ:  cpu time      0.0169: real time      0.0170
     EDDAV:  cpu time    195.9580: real time    197.7467
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4249: real time      6.4652
    MIXING:  cpu time      0.1225: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time    203.7898: real time    205.6260

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.1169780E-04  (-0.2981706E-06)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778899 magnetization 

 Broyden mixing:
  rms(total) = 0.11414E-02    rms(broyden)= 0.11414E-02
  rms(prec ) = 0.12811E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2504
 44.7077 14.8792  7.2055  4.2042  2.9965  2.4252  2.3179  1.6098  1.6098  1.6174
  1.6174  1.1993  1.1993  1.3236  1.3236  0.9543  0.9543  0.9748  0.9748  0.9593
  0.9593  0.9138  0.8082  0.8082  0.7974  0.7491  0.7491  0.6513  0.6513  0.6597
  0.6597  0.5506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422960.86576430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38799228
  PAW double counting   =     28901.94566779   -28968.66872440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3659.73181183
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81395315 eV

  energy without entropy =     -639.81395315  energy(sigma->0) =     -639.81395315


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      1.2646: real time      1.2723
    SETDIJ:  cpu time      0.0180: real time      0.0180
     EDDAV:  cpu time    180.8318: real time    182.3043
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      6.3097: real time      6.3485
    MIXING:  cpu time      0.1272: real time      0.1279
    --------------------------------------------
      LOOP:  cpu time    188.5520: real time    190.0717

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.2846816E-04  (-0.2746310E-07)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4779284 magnetization 

 Broyden mixing:
  rms(total) = 0.12994E-02    rms(broyden)= 0.12994E-02
  rms(prec ) = 0.14153E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5617
 51.6438 16.2377  8.4458  5.5204  3.0582  2.5688  2.2069  2.0893  2.0893  1.9265
  1.9265  1.3909  1.0617  1.0617  1.0722  1.0722  1.2562  0.7288  0.7288  0.9466
  0.9466  0.9298  0.9298  0.7815  0.7815  0.8497  0.8497  0.8734  0.8302  0.6990
  0.6990  0.6664  0.6664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422961.39925774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38746037
  PAW double counting   =     28902.05272574   -28968.77569390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3659.19790341
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81398162 eV

  energy without entropy =     -639.81398162  energy(sigma->0) =     -639.81398162


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      1.2625: real time      1.2705
    SETDIJ:  cpu time      0.0183: real time      0.0183
     EDDAV:  cpu time    188.4410: real time    189.9795
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4154: real time      6.4588
    MIXING:  cpu time      0.1355: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time    196.2731: real time    197.8638

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.2859603E-04  (-0.7283885E-07)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4779191 magnetization 

 Broyden mixing:
  rms(total) = 0.14611E-02    rms(broyden)= 0.14611E-02
  rms(prec ) = 0.15457E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5501
 53.0000 16.6006  8.9599  5.6891  3.1857  2.4338  2.4338  2.0939  1.7379  1.7379
  1.2047  1.2047  1.4764  1.3952  1.3952  0.9143  0.9143  0.9426  0.9426  0.7754
  0.7754  1.0050  1.0050  1.0131  0.9646  0.9646  0.7945  0.7945  0.8118  0.8118
  0.6640  0.6640  0.6977  0.6977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422963.00471143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38678997
  PAW double counting   =     28902.93801650   -28969.66060678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3657.59218579
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81401021 eV

  energy without entropy =     -639.81401021  energy(sigma->0) =     -639.81401021


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      1.2638: real time      1.2707
    SETDIJ:  cpu time      0.0168: real time      0.0168
     EDDAV:  cpu time    241.3982: real time    243.4125
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3204: real time      6.3640
    MIXING:  cpu time      0.1415: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time    249.1412: real time    251.2072

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.4024656E-05  (-0.2285401E-05)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778267 magnetization 

 Broyden mixing:
  rms(total) = 0.63305E-03    rms(broyden)= 0.63305E-03
  rms(prec ) = 0.79255E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4491
 52.9658 16.5931  8.9678  5.6917  3.1866  2.4349  2.4349  2.0921  1.7408  1.7408
  1.1811  1.1811  1.4882  1.3985  1.3985  0.0602  0.9159  0.9159  0.9475  0.9475
  0.7781  0.7781  1.0026  1.0026  1.0184  0.9592  0.9592  0.7954  0.7954  0.8108
  0.8108  0.6641  0.6641  0.6975  0.6975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422963.83395552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38953756
  PAW double counting   =     28902.48285459   -28969.20568638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3656.76544376
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81400619 eV

  energy without entropy =     -639.81400619  energy(sigma->0) =     -639.81400619


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      1.2666: real time      1.2735
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time    238.4074: real time    240.3510
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4244: real time      6.4632
    MIXING:  cpu time      0.1449: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time    246.2566: real time    248.2467

 eigenvalue-minimisations  :  4712
 total energy-change (2. order) :-0.6413004E-05  (-0.5947446E-06)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778110 magnetization 

 Broyden mixing:
  rms(total) = 0.60689E-03    rms(broyden)= 0.60688E-03
  rms(prec ) = 0.76753E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3919
 53.0148 16.5972  8.9524  5.7666  3.1525  2.3946  2.3946  1.8765  1.8765  1.6891
  1.6891  1.3476  1.3476  0.9184  0.9184  1.4028  1.4028  0.7440  0.7440  1.0506
  1.0506  0.9216  0.9216  0.9661  0.9661  0.9578  0.8089  0.8089  0.8031  0.8031
  0.6981  0.6981  0.6655  0.6655  0.5477  0.5477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422963.95813127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38980413
  PAW double counting   =     28902.11134505   -28968.83422777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3656.64149006
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81401260 eV

  energy without entropy =     -639.81401260  energy(sigma->0) =     -639.81401260


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      1.2655: real time      1.2724
    SETDIJ:  cpu time      0.0170: real time      0.0171
     EDDAV:  cpu time    268.7625: real time    270.9329
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3003: real time      6.3405
    MIXING:  cpu time      0.1509: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time    276.4968: real time    278.7151

 eigenvalue-minimisations  :  5408
 total energy-change (2. order) :-0.1792434E-04  (-0.9664568E-06)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4777770 magnetization 

 Broyden mixing:
  rms(total) = 0.12791E-02    rms(broyden)= 0.12791E-02
  rms(prec ) = 0.13587E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4316
 53.9948 16.6647  9.2526  6.1724  3.2298  2.6023  2.6023  2.1686  2.1686  2.1629
  1.8294  1.8294  1.4695  1.4695  0.9702  0.9702  1.2394  1.0179  1.0179  0.7618
  0.7618  1.0125  1.0125  0.7708  0.7708  0.8655  0.8655  0.8981  0.8981  0.6815
  0.6815  0.8282  0.7681  0.6564  0.6564  0.6228  0.6228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422964.31443440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39036693
  PAW double counting   =     28901.24680968   -28967.96980228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3656.28565777
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81403052 eV

  energy without entropy =     -639.81403052  energy(sigma->0) =     -639.81403052


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      1.2668: real time      1.2737
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time    278.3012: real time    280.5753
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4140: real time      6.4600
    MIXING:  cpu time      0.1575: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time    286.1529: real time    288.4807

 eigenvalue-minimisations  :  5656
 total energy-change (2. order) :-0.5587757E-05  (-0.3585215E-05)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778861 magnetization 

 Broyden mixing:
  rms(total) = 0.32210E-02    rms(broyden)= 0.32210E-02
  rms(prec ) = 0.32541E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3494
 53.8691 16.6536  9.3429  6.1054  3.1790  2.6660  2.6660  2.0758  2.0758  2.0698
  1.8496  1.8496  1.6605  0.9756  0.9756  1.3136  1.3136  0.9914  0.9914  0.7933
  0.7933  1.0167  1.0167  0.7653  0.7653  0.8831  0.8831  0.8966  0.8540  0.8540
  0.7493  0.7493  0.6614  0.6614  0.7145  0.6740  0.4618  0.4618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422965.86780320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38887661
  PAW double counting   =     28900.78611539   -28967.50883235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3654.73107988
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81403611 eV

  energy without entropy =     -639.81403611  energy(sigma->0) =     -639.81403611


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      1.2658: real time      1.2722
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time    236.7977: real time    238.7232
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3065: real time      6.3452
    MIXING:  cpu time      0.1608: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time    244.5453: real time    246.5169

 eigenvalue-minimisations  :  4664
 total energy-change (2. order) :-0.6436712E-06  (-0.2218927E-05)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778301 magnetization 

 Broyden mixing:
  rms(total) = 0.35094E-02    rms(broyden)= 0.35094E-02
  rms(prec ) = 0.35415E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3111
 54.2473 16.7668  9.6257  6.2141  3.2705  3.0438  2.5771  2.1242  2.1242  2.2547
  1.8562  1.8562  1.4954  1.4954  0.9729  0.9729  1.1491  0.8508  0.8508  1.0222
  1.0222  0.9146  0.9146  0.9044  0.9044  0.8650  0.8650  0.7129  0.7129  0.7864
  0.7864  0.7279  0.6717  0.6717  0.6565  0.6565  0.5132  0.5132  0.5621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422965.96940338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38920637
  PAW double counting   =     28901.05804977   -28967.78085674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3654.62972010
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81403676 eV

  energy without entropy =     -639.81403676  energy(sigma->0) =     -639.81403676


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      1.2666: real time      1.2752
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time    180.3209: real time    181.8026
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4114: real time      6.4511
    MIXING:  cpu time      0.1679: real time      0.1691
    --------------------------------------------
      LOOP:  cpu time    188.1791: real time    189.7104

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.8259802E-05  (-0.6924840E-07)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778438 magnetization 

 Broyden mixing:
  rms(total) = 0.33651E-02    rms(broyden)= 0.33651E-02
  rms(prec ) = 0.33963E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3160
 54.4619 16.7365  9.9914  6.5679  3.8146  2.9357  2.5856  2.2872  2.2872  2.2353
  1.7352  1.7352  1.0668  1.0668  0.9992  0.9992  1.4146  1.4146  1.3382  1.3382
  0.7623  0.7623  1.0446  0.9868  0.9868  0.9117  0.9117  0.8495  0.8409  0.8409
  0.7868  0.7868  0.6708  0.6708  0.7172  0.6737  0.6609  0.6609  0.5523  0.5523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422966.11827985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38874329
  PAW double counting   =     28901.14641007   -28967.86895261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3654.48063671
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81402850 eV

  energy without entropy =     -639.81402850  energy(sigma->0) =     -639.81402850


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      1.2652: real time      1.2735
    SETDIJ:  cpu time      0.0183: real time      0.0184
     EDDAV:  cpu time    227.1334: real time    229.0526
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.2949: real time      6.3392
    MIXING:  cpu time      0.1732: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    234.8865: real time    236.8592

 eigenvalue-minimisations  :  4368
 total energy-change (2. order) : 0.1123773E-04  (-0.8262986E-06)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778320 magnetization 

 Broyden mixing:
  rms(total) = 0.29033E-02    rms(broyden)= 0.29033E-02
  rms(prec ) = 0.29309E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3829
 55.5980 17.2222 11.1871  7.1431  4.5337  3.0393  2.4810  2.4810  2.4829  2.2615
  1.8792  1.8792  1.6466  1.6466  1.3876  1.3876  0.9701  0.9701  0.9944  0.9944
  0.7326  0.7326  0.9894  0.9894  1.0115  1.0115  0.8899  0.8899  0.7923  0.7923
  0.8903  0.6706  0.6706  0.8056  0.8056  0.7252  0.6620  0.6620  0.6551  0.5683
  0.5683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422966.82692881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39110286
  PAW double counting   =     28900.99500855   -28967.71791672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3653.77397045
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81401726 eV

  energy without entropy =     -639.81401726  energy(sigma->0) =     -639.81401726


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      1.2689: real time      1.2752
    SETDIJ:  cpu time      0.0150: real time      0.0150
     EDDAV:  cpu time    240.7714: real time    243.0921
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3860: real time      6.4352
    MIXING:  cpu time      0.1861: real time      0.1871
    --------------------------------------------
      LOOP:  cpu time    248.6279: real time    251.0050

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.1238754E-05  (-0.2894512E-05)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4777582 magnetization 

 Broyden mixing:
  rms(total) = 0.18713E-02    rms(broyden)= 0.18713E-02
  rms(prec ) = 0.18994E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3338
 55.4742 17.3402 11.4786  7.2087  4.4668  2.9641  2.6106  2.6106  2.5217  2.2106
  2.0314  1.8641  1.8641  1.4620  1.4014  1.4014  0.9602  0.9602  0.9062  0.9062
  0.7482  0.7482  1.0856  1.0856  0.9591  0.9591  0.9278  0.9278  0.8062  0.8062
  0.6791  0.6791  0.8645  0.7920  0.7920  0.7221  0.7221  0.6646  0.6646  0.6269
  0.5568  0.5568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422967.56130987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39207832
  PAW double counting   =     28901.76821462   -28968.49125167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3653.04043474
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81401602 eV

  energy without entropy =     -639.81401602  energy(sigma->0) =     -639.81401602


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      1.2716: real time      1.2782
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time    237.0824: real time    238.9970
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3092: real time      6.3507
    MIXING:  cpu time      0.1856: real time      0.1866
    --------------------------------------------
      LOOP:  cpu time    244.8627: real time    246.8263

 eigenvalue-minimisations  :  4664
 total energy-change (2. order) :-0.1377397E-04  (-0.6286906E-06)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4777230 magnetization 

 Broyden mixing:
  rms(total) = 0.16346E-02    rms(broyden)= 0.16346E-02
  rms(prec ) = 0.16618E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2678
 55.3681 17.4248 11.6218  7.2197  4.4398  2.9779  2.4081  2.4081  2.5039  2.2629
  1.9047  1.9047  1.6959  1.6355  1.3594  1.3594  0.9622  0.9622  0.8811  0.8811
  1.1311  1.1311  0.7728  0.7728  0.9532  0.9532  0.8915  0.8915  0.8669  0.8669
  0.8733  0.8206  0.8206  0.7148  0.7148  0.7309  0.6620  0.6620  0.6431  0.6461
  0.6461  0.5847  0.5847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422967.61763025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39171455
  PAW double counting   =     28902.10705715   -28968.83000786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3652.98385071
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81402979 eV

  energy without entropy =     -639.81402979  energy(sigma->0) =     -639.81402979


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      1.2692: real time      1.2757
    SETDIJ:  cpu time      0.0156: real time      0.0156
     EDDAV:  cpu time    182.6493: real time    184.1352
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4082: real time      6.4501
    MIXING:  cpu time      0.1971: real time      0.1981
    --------------------------------------------
      LOOP:  cpu time    190.5399: real time    192.0752

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.5955451E-05  (-0.1216545E-06)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4777131 magnetization 

 Broyden mixing:
  rms(total) = 0.16133E-02    rms(broyden)= 0.16133E-02
  rms(prec ) = 0.16398E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2095
 55.3242 17.4522 11.6260  7.1682  4.4283  2.9886  2.3289  2.3289  2.5187  2.2753
  1.8988  1.8988  1.5876  1.5876  1.4678  1.4678  0.9590  0.9590  0.9720  0.9720
  1.0995  1.0995  0.7221  0.7221  0.8314  0.8314  0.9597  0.9597  0.9023  0.9023
  0.8918  0.8204  0.8204  0.8147  0.8147  0.6919  0.6919  0.6625  0.6625  0.6918
  0.6655  0.6327  0.5593  0.5593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422967.70168605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39135573
  PAW double counting   =     28901.96291680   -28968.68583190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3652.89947766
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81403575 eV

  energy without entropy =     -639.81403575  energy(sigma->0) =     -639.81403575


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      1.2713: real time      1.2782
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time    203.1193: real time    204.8271
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      6.2924: real time      6.3330
    MIXING:  cpu time      0.1761: real time      0.1775
    --------------------------------------------
      LOOP:  cpu time    210.8807: real time    212.6375

 eigenvalue-minimisations  :  3824
 total energy-change (2. order) :-0.1005586E-04  (-0.2559507E-06)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4777478 magnetization 

 Broyden mixing:
  rms(total) = 0.15159E-02    rms(broyden)= 0.15159E-02
  rms(prec ) = 0.15420E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4858
 55.3681 17.7392 12.0092  7.1857  4.6235  2.1943  2.1943  2.7934  2.5663  2.5663
  1.6815  1.6815  1.9802  1.8435  1.8435  0.8910  0.8910  0.9546  0.9546  1.2876
  1.2876  0.8596  0.8596  1.1230  1.1230  0.6715  0.6715  1.0153  0.7818  0.7818
  0.5682  0.5682  0.8051  0.8051  0.6557  0.6557  0.6394  0.7824  0.7824  0.7456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422967.82254573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39010879
  PAW double counting   =     28901.93672808   -28968.65944353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3652.77758073
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81404580 eV

  energy without entropy =     -639.81404580  energy(sigma->0) =     -639.81404580


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




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time      1.2773: real time      1.2838
    SETDIJ:  cpu time      0.0145: real time      0.0145
     EDDAV:  cpu time    253.1092: real time    255.2195
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4172: real time      6.4545
    MIXING:  cpu time      0.1786: real time      0.1798
    --------------------------------------------
      LOOP:  cpu time    260.9972: real time    263.1526

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.3860369E-04  (-0.1397042E-05)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778400 magnetization 

 Broyden mixing:
  rms(total) = 0.93262E-03    rms(broyden)= 0.93262E-03
  rms(prec ) = 0.95583E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4676
 55.4275 18.0039 12.3809  7.1742  4.7779  3.1017  2.5233  2.5233  2.7126  2.4850
  2.2005  1.6782  1.6782  1.6949  1.6949  1.3195  1.3195  0.9098  0.9098  0.9862
  0.9862  0.8605  0.8605  1.1446  1.1446  0.8104  0.8104  0.6722  0.6722  1.0098
  0.5678  0.5678  0.7809  0.7809  0.7761  0.7761  0.7564  0.7564  0.6426  0.6459
  0.6459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422968.59543113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38733597
  PAW double counting   =     28902.39758960   -28969.12007354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3652.00219262
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81408441 eV

  energy without entropy =     -639.81408441  energy(sigma->0) =     -639.81408441


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




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time      1.2817: real time      1.2885
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    242.2590: real time    244.3131
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3144: real time      6.3528
    MIXING:  cpu time      0.1791: real time      0.1802
    --------------------------------------------
      LOOP:  cpu time    250.0436: real time    252.1441

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) :-0.3506949E-04  (-0.1933131E-05)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778553 magnetization 

 Broyden mixing:
  rms(total) = 0.10385E-02    rms(broyden)= 0.10385E-02
  rms(prec ) = 0.10535E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4154
 55.5721 18.0955 12.5661  7.2823  4.8259  2.5336  2.5336  2.9190  2.9190  2.5219
  2.1124  1.6622  1.6622  1.6617  1.6617  1.3910  1.3910  1.0191  1.0191  0.8991
  0.8991  0.8601  0.8601  1.1628  1.1628  0.8348  0.8348  1.0069  0.6698  0.6698
  0.5642  0.5642  0.7545  0.7545  0.7877  0.7877  0.7464  0.7464  0.5792  0.6595
  0.6475  0.6475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422969.18191839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38620061
  PAW double counting   =     28902.40627346   -28969.12857941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3651.41478308
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81411948 eV

  energy without entropy =     -639.81411948  energy(sigma->0) =     -639.81411948


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




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time      1.2765: real time      1.2890
    SETDIJ:  cpu time      0.0078: real time      0.0079
     EDDAV:  cpu time    231.3039: real time    233.4356
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4205: real time      6.4581
    MIXING:  cpu time      0.1873: real time      0.1883
    --------------------------------------------
      LOOP:  cpu time    239.1965: real time    241.3793

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.9009113E-05  (-0.4503487E-06)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778672 magnetization 

 Broyden mixing:
  rms(total) = 0.81978E-03    rms(broyden)= 0.81978E-03
  rms(prec ) = 0.83496E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3733
 55.6315 18.2871 12.5980  7.3084  4.9039  2.5233  2.5233  2.9440  2.6480  2.6480
  2.1845  1.8036  1.8036  1.7656  1.7656  1.2599  1.2599  1.0524  1.0524  0.9069
  0.9069  0.8611  0.8611  1.1736  1.1736  0.8056  0.8056  0.6560  0.6560  0.8120
  0.8120  0.9871  0.5697  0.5697  0.7851  0.7851  0.6431  0.6431  0.6398  0.7775
  0.7775  0.7396  0.7396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422969.42125899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38678605
  PAW double counting   =     28902.23978731   -28968.96217647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3651.17595372
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81412849 eV

  energy without entropy =     -639.81412849  energy(sigma->0) =     -639.81412849


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




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time      1.2755: real time      1.2821
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time    229.1915: real time    231.0081
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3122: real time      6.3503
    MIXING:  cpu time      0.1925: real time      0.1935
    --------------------------------------------
      LOOP:  cpu time    236.9854: real time    238.8478

 eigenvalue-minimisations  :  4456
 total energy-change (2. order) :-0.2096167E-04  (-0.4166202E-06)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778687 magnetization 

 Broyden mixing:
  rms(total) = 0.90467E-03    rms(broyden)= 0.90467E-03
  rms(prec ) = 0.91547E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4203
 56.0170 19.1674 12.9376  7.6782  5.8462  3.2559  2.4531  2.4531  2.8692  2.5175
  2.2242  1.8443  1.8443  1.8333  1.8333  1.4901  1.4901  1.6502  0.9244  0.9244
  0.9760  0.9760  0.8245  0.8245  1.2162  0.8475  0.8475  0.6710  0.6710  0.5656
  0.5656  0.9098  0.9098  1.0099  0.7688  0.7688  0.8713  0.8713  0.6467  0.6467
  0.6238  0.7590  0.7590  0.7110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422969.76557349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38723645
  PAW double counting   =     28902.44417722   -28969.16668521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3650.83199173
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81414945 eV

  energy without entropy =     -639.81414945  energy(sigma->0) =     -639.81414945


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




--------------------------------------- Iteration      1(  51)  ---------------------------------------


    POTLOK:  cpu time      1.2662: real time      1.2730
    SETDIJ:  cpu time      0.0101: real time      0.0101
     EDDAV:  cpu time    209.5751: real time    211.2958
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4159: real time      6.4577
    MIXING:  cpu time      0.1795: real time      0.1804
    --------------------------------------------
      LOOP:  cpu time    217.4472: real time    219.2174

 eigenvalue-minimisations  :  3976
 total energy-change (2. order) :-0.4460397E-04  (-0.3113015E-06)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778682 magnetization 

 Broyden mixing:
  rms(total) = 0.10093E-02    rms(broyden)= 0.10093E-02
  rms(prec ) = 0.10150E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0473
 34.7442 19.5253 10.8228  8.1782  4.6589  3.2404  2.8592  2.8592  1.6953  1.6953
  2.2580  2.2277  1.8898  1.8898  1.4645  1.4645  1.7497  1.2814  1.2814  0.9189
  0.9189  0.5755  0.5755  0.8900  0.8900  0.7774  0.7774  1.0271  1.0271  0.5102
  0.5102  0.7843  0.7843  0.8378  0.8378  0.7924  0.7924  0.6009  0.6009  0.6789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422970.83315379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38812280
  PAW double counting   =     28902.36100770   -28969.08353451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3649.76532357
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81419405 eV

  energy without entropy =     -639.81419405  energy(sigma->0) =     -639.81419405


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




--------------------------------------- Iteration      1(  52)  ---------------------------------------


    POTLOK:  cpu time      1.2648: real time      1.2715
    SETDIJ:  cpu time      0.0147: real time      0.0148
     EDDAV:  cpu time    208.9741: real time    210.7272
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.2988: real time      6.3378
    MIXING:  cpu time      0.1719: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time    216.7247: real time    218.5246

 eigenvalue-minimisations  :  3984
 total energy-change (2. order) :-0.1382485E-04  (-0.2695360E-06)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778428 magnetization 

 Broyden mixing:
  rms(total) = 0.65942E-03    rms(broyden)= 0.65942E-03
  rms(prec ) = 0.66374E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1234
 34.7355 22.0461 11.1339  9.3923  4.7968  3.8358  2.8267  2.8267  1.8026  1.8026
  2.3257  1.5666  1.5666  2.1770  2.0719  1.7514  1.7514  1.1542  1.1542  0.6050
  0.6050  0.8823  0.8823  1.1908  1.1908  0.8903  0.8903  1.1192  0.5040  0.5040
  0.7559  0.7559  0.9443  0.7803  0.7803  0.8199  0.7209  0.7209  0.5862  0.5862
  0.6249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422971.15180819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38921466
  PAW double counting   =     28902.26579150   -28968.98854482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3649.44754835
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81420788 eV

  energy without entropy =     -639.81420788  energy(sigma->0) =     -639.81420788


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




--------------------------------------- Iteration      1(  53)  ---------------------------------------


    POTLOK:  cpu time      1.2688: real time      1.2763
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time    217.2359: real time    218.9466
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4135: real time      6.4521
    MIXING:  cpu time      0.1806: real time      0.1820
    --------------------------------------------
      LOOP:  cpu time    225.1103: real time    226.8687

 eigenvalue-minimisations  :  4136
 total energy-change (2. order) :-0.1525423E-04  (-0.4227891E-06)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778313 magnetization 

 Broyden mixing:
  rms(total) = 0.35770E-03    rms(broyden)= 0.35770E-03
  rms(prec ) = 0.36044E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1729
 35.5769 24.2271 11.8222  9.6899  4.4681  4.3573  2.7865  2.7865  1.7795  1.7795
  2.2371  2.2371  2.1497  1.6659  1.6659  1.7469  1.7469  1.3278  1.1260  1.1260
  0.9674  0.9674  1.1095  1.1095  0.6569  0.6569  0.8477  0.8477  0.5147  0.5147
  1.0075  0.7594  0.7594  0.7856  0.7856  0.8187  0.5764  0.5764  0.6979  0.6979
  0.6498  0.6498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422971.29293855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38913161
  PAW double counting   =     28902.17955317   -28968.90231634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3649.30634034
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81422313 eV

  energy without entropy =     -639.81422313  energy(sigma->0) =     -639.81422313


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




--------------------------------------- Iteration      1(  54)  ---------------------------------------


    POTLOK:  cpu time      1.2669: real time      1.2737
    SETDIJ:  cpu time      0.0147: real time      0.0148
     EDDAV:  cpu time    238.7393: real time    240.7184
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.2971: real time      6.3455
    MIXING:  cpu time      0.1881: real time      0.1894
    --------------------------------------------
      LOOP:  cpu time    246.5066: real time    248.5422

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) :-0.6028487E-05  (-0.4688242E-06)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778275 magnetization 

 Broyden mixing:
  rms(total) = 0.27157E-03    rms(broyden)= 0.27157E-03
  rms(prec ) = 0.27362E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1898
 35.8617 26.1603 12.4201  9.7583  4.4131  4.4131  2.7976  2.7976  1.8415  1.8415
  2.2251  2.2251  2.2380  1.6455  1.6455  1.7371  1.7371  1.1855  1.1855  1.4000
  0.5913  0.5913  0.9888  0.9888  1.1002  1.1002  0.4499  0.4499  0.8174  0.8174
  0.7493  0.7493  0.9754  0.7939  0.7939  0.7394  0.7394  0.8566  0.7451  0.7451
  0.6000  0.6000  0.6479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422971.31942639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38898565
  PAW double counting   =     28902.08218525   -28968.80490419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3649.27975680
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81422916 eV

  energy without entropy =     -639.81422916  energy(sigma->0) =     -639.81422916


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




--------------------------------------- Iteration      1(  55)  ---------------------------------------


    POTLOK:  cpu time      1.2664: real time      1.2743
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time    172.9216: real time    174.5743
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4183: real time      6.4557
    MIXING:  cpu time      0.1943: real time      0.1958
    --------------------------------------------
      LOOP:  cpu time    180.8147: real time    182.5143

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.3975503E-05  (-0.4473144E-07)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778255 magnetization 

 Broyden mixing:
  rms(total) = 0.22499E-03    rms(broyden)= 0.22499E-03
  rms(prec ) = 0.22689E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5886
 43.6202 34.4128 14.6089  9.7939  5.4755  4.1005  2.7020  2.7020  2.6093  1.6483
  1.6483  2.2450  2.2118  1.6887  1.6887  1.7154  1.7154  1.7517  1.4664  1.4664
  1.0397  1.0397  0.6573  0.6573  0.8184  0.8184  0.8972  0.8972  1.1242  0.4718
  0.4718  0.7582  0.7582  0.9804  0.7829  0.7829  0.8540  0.8124  0.8124  0.6728
  0.6728  0.5986  0.5986  0.6493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422971.35112078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38923813
  PAW double counting   =     28902.03287485   -28968.75560398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3649.24830866
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81423314 eV

  energy without entropy =     -639.81423314  energy(sigma->0) =     -639.81423314


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




--------------------------------------- Iteration      1(  56)  ---------------------------------------


    POTLOK:  cpu time      1.2690: real time      1.2759
    SETDIJ:  cpu time      0.0167: real time      0.0167
     EDDAV:  cpu time    180.0195: real time    181.4952
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.2983: real time      6.3489
    MIXING:  cpu time      0.1796: real time      0.1807
    --------------------------------------------
      LOOP:  cpu time    187.7836: real time    189.3180

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.1042583E-04  (-0.3573060E-07)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778279 magnetization 

 Broyden mixing:
  rms(total) = 0.18060E-03    rms(broyden)= 0.18060E-03
  rms(prec ) = 0.18210E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5842
 57.8632 20.4824 12.1873  5.9195  4.3156  2.7867  2.4630  2.4630  2.0567  2.0567
  2.3171  1.5483  1.5483  2.1269  1.9881  1.5135  1.5135  1.5026  0.7597  0.7597
  0.4414  0.4414  1.1361  1.1361  0.9526  0.9526  0.6278  0.6278  1.0678  0.3950
  0.7850  0.7850  0.8861  0.8861  0.8173  0.6758  0.6758  0.5399  0.6828  0.6828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422971.42718291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38914493
  PAW double counting   =     28902.14227200   -28968.86498252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3649.17218238
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81424356 eV

  energy without entropy =     -639.81424356  energy(sigma->0) =     -639.81424356


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




--------------------------------------- Iteration      1(  57)  ---------------------------------------


    POTLOK:  cpu time      1.2703: real time      1.2779
    SETDIJ:  cpu time      0.0139: real time      0.0152
     EDDAV:  cpu time    178.7097: real time    180.1870
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4101: real time      6.4485
    MIXING:  cpu time      0.1750: real time      0.1759
    --------------------------------------------
      LOOP:  cpu time    186.5795: real time    188.1050

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.3314592E-05  (-0.1827431E-07)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778294 magnetization 

 Broyden mixing:
  rms(total) = 0.18094E-03    rms(broyden)= 0.18094E-03
  rms(prec ) = 0.18207E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6450
 62.1276 20.4973 12.2839  6.0253  4.4015  2.3373  2.3373  2.7466  2.5391  2.5391
  2.3216  2.3216  1.9972  1.4408  1.4408  1.4483  1.4483  1.1879  1.1879  0.5366
  0.5366  1.3200  0.3620  0.3620  1.1419  1.1419  0.7297  0.7297  0.8229  0.8229
  0.4253  0.8694  0.8694  0.9641  0.9223  0.9223  0.6816  0.6816  0.6534  0.6534
  0.6646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422971.45221765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38899367
  PAW double counting   =     28902.14399842   -28968.86668356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3649.14702508
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81424688 eV

  energy without entropy =     -639.81424688  energy(sigma->0) =     -639.81424688


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




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time      1.2693: real time      1.2759
    SETDIJ:  cpu time      0.0137: real time      0.0138
     EDDAV:  cpu time    174.3387: real time    175.7154
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.3092: real time      6.3550
    MIXING:  cpu time      0.1790: real time      0.1804
    --------------------------------------------
      LOOP:  cpu time    182.1104: real time    183.5409

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.1957327E-05  (-0.4765843E-08)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778364 magnetization 

 Broyden mixing:
  rms(total) = 0.14717E-03    rms(broyden)= 0.14717E-03
  rms(prec ) = 0.14799E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7195
 66.6867 20.4962 12.4992  6.2131  4.5419  2.4892  2.4892  2.8774  2.6050  2.6050
  2.3023  2.3023  1.9984  1.5128  1.5128  1.3132  1.3132  1.4222  1.4222  0.6249
  0.6249  0.4134  0.4134  0.6904  0.6904  1.1883  1.1883  1.2156  1.0471  1.0471
  0.3919  0.7670  0.7670  0.8691  0.8691  0.8019  0.8019  0.6279  0.6279  0.6654
  0.6654  0.6196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422971.46402042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38884407
  PAW double counting   =     28902.12420478   -28968.84685693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3649.13510765
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81424883 eV

  energy without entropy =     -639.81424883  energy(sigma->0) =     -639.81424883


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




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time      1.2673: real time      1.2739
    SETDIJ:  cpu time      0.0160: real time      0.0161
     EDDAV:  cpu time    179.7034: real time    181.1281
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.4050: real time      6.4542
    MIXING:  cpu time      0.1871: real time      0.1888
    --------------------------------------------
      LOOP:  cpu time    187.5794: real time    189.0616

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) :-0.2296219E-05  (-0.1075761E-07)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778354 magnetization 

 Broyden mixing:
  rms(total) = 0.10830E-03    rms(broyden)= 0.10830E-03
  rms(prec ) = 0.10867E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7701
 70.7576 20.5061 12.6941  6.2983  4.6630  3.0111  2.5520  2.5520  2.6061  2.6061
  2.2874  2.2874  1.9998  1.4867  1.4867  1.5074  1.5074  1.3078  1.3078  0.9471
  0.9471  1.2509  1.2509  1.1936  1.1936  0.5375  0.5375  0.8704  0.8704  0.3384
  0.7053  0.7053  0.4822  0.4822  0.8352  0.8352  0.6322  0.6322  0.7834  0.7834
  0.6168  0.6168  0.6427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422971.48409011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38881652
  PAW double counting   =     28902.15323972   -28968.87589674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3649.11500784
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81425113 eV

  energy without entropy =     -639.81425113  energy(sigma->0) =     -639.81425113


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




--------------------------------------- Iteration      1(  60)  ---------------------------------------


    POTLOK:  cpu time      1.2678: real time      1.2761
    SETDIJ:  cpu time      0.0144: real time      0.0145
     EDDAV:  cpu time    164.2602: real time    165.5762
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time    165.5429: real time    166.8672

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.9442592E-06  (-0.1458046E-07)
 number of electron     319.9999998 magnetization 
 augmentation part        9.4778354 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.38442661
  Ewald energy   TEWEN  =    411184.65375886
  -Hartree energ DENC   =   -422971.49156359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38884723
  PAW double counting   =     28902.18012755   -28968.90278323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3649.10756735
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81425207 eV

  energy without entropy =     -639.81425207  energy(sigma->0) =     -639.81425207


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




 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 -58.6678       2 -58.6678       3 -58.6886       4 -58.6864       5 -58.6865
       6 -58.6864       7 -58.6862       8 -58.6862       9 -58.6862      10 -58.6864
      11 -58.6786      12 -58.6862      13 -58.6863      14 -58.6865      15 -58.6860
      16 -58.6863      17 -58.6864      18 -58.6864      19 -58.6865      20 -58.6864
      21 -58.6865      22 -58.6863      23 -58.6860      24 -58.6886      25 -58.6784
      26 -58.6865      27 -58.6864      28 -58.6864      29 -58.6864      30 -58.6865
      31 -58.6784      32 -58.6786      33 -42.3577      34 -42.3731      35 -42.3577
      36 -42.3577      37 -42.3711      38 -42.3528      39 -42.3577      40 -42.3577
      41 -42.3575      42 -42.3577      43 -42.3913      44 -42.3711      45 -42.3577
      46 -42.3913      47 -42.3577      48 -42.3528      49 -42.3576      50 -42.3576
      51 -42.3577      52 -42.3577      53 -42.3577      54 -42.3577      55 -42.3577
      56 -42.3577      57 -42.3576      58 -42.3575      59 -42.3577      60 -42.3577
      61 -42.3731      62 -42.3577      63 -42.3577      64 -42.3576      65 -72.2768
      66 -72.2764      67 -72.2815      68 -72.2772      69 -72.2848      70 -72.2768
      71 -72.2767      72 -72.2765      73 -72.2768      74 -72.2848      75 -72.2772
      76 -72.2815      77 -72.2768      78 -72.2764      79 -72.2768      80 -72.2767
      81 -72.2768      82 -72.2768      83 -72.2767      84 -72.2767      85 -72.2766
      86 -72.2766      87 -72.2765      88 -72.2765      89 -72.2808      90 -72.2765
      91 -72.2766      92 -72.2766      93 -72.2767      94 -72.2767      95 -72.2768
      96 -72.2808
 
 
 
 E-fermi :  -6.6671     XC(G=0):  -3.2337     alpha+bet : -2.2213

 Fermi energy:        -6.6670570895

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.5890      2.00000
      2     -21.5781      2.00000
      3     -21.5610      2.00000
      4     -21.5393      2.00000
      5     -21.5148      2.00000
      6     -21.4898      2.00000
      7     -21.4805      2.00000
      8     -21.4803      2.00000
      9     -21.4742      2.00000
     10     -21.4732      2.00000
     11     -21.4670      2.00000
     12     -21.4642      2.00000
     13     -21.4611      2.00000
     14     -21.4514      2.00000
     15     -21.4504      2.00000
     16     -21.4432      2.00000
     17     -21.4367      2.00000
     18     -21.4354      2.00000
     19     -21.4272      2.00000
     20     -21.4219      2.00000
     21     -21.4210      2.00000
     22     -21.4158      2.00000
     23     -21.4114      2.00000
     24     -21.4092      2.00000
     25     -21.4089      2.00000
     26     -21.4008      2.00000
     27     -21.3855      2.00000
     28     -21.3704      2.00000
     29     -21.3570      2.00000
     30     -21.3462      2.00000
     31     -21.3385      2.00000
     32     -21.3338      2.00000
     33     -12.5987      2.00000
     34     -12.5949      2.00000
     35     -12.5888      2.00000
     36     -12.5869      2.00000
     37     -12.5864      2.00000
     38     -12.5820      2.00000
     39     -12.5788      2.00000
     40     -12.5783      2.00000
     41     -12.5732      2.00000
     42     -12.5668      2.00000
     43     -12.5663      2.00000
     44     -12.5622      2.00000
     45     -12.5541      2.00000
     46     -12.5528      2.00000
     47     -12.5491      2.00000
     48     -12.5450      2.00000
     49     -12.5429      2.00000
     50     -12.5416      2.00000
     51     -12.5381      2.00000
     52     -12.5359      2.00000
     53     -12.5350      2.00000
     54     -12.5349      2.00000
     55     -12.5290      2.00000
     56     -12.5290      2.00000
     57     -12.5241      2.00000
     58     -12.5232      2.00000
     59     -12.5228      2.00000
     60     -12.5225      2.00000
     61     -12.5187      2.00000
     62     -12.5187      2.00000
     63     -12.5153      2.00000
     64     -12.5149      2.00000
     65      -8.6872      2.00000
     66      -8.6872      2.00000
     67      -8.6656      2.00000
     68      -8.6656      2.00000
     69      -8.6436      2.00000
     70      -8.6425      2.00000
     71      -8.6383      2.00000
     72      -8.6346      2.00000
     73      -8.6341      2.00000
     74      -8.6298      2.00000
     75      -8.6163      2.00000
     76      -8.6010      2.00000
     77      -8.6000      2.00000
     78      -8.5983      2.00000
     79      -8.5849      2.00000
     80      -8.5745      2.00000
     81      -8.5718      2.00000
     82      -8.5714      2.00000
     83      -8.5682      2.00000
     84      -8.5682      2.00000
     85      -8.5654      2.00000
     86      -8.5602      2.00000
     87      -8.5515      2.00000
     88      -8.5459      2.00000
     89      -8.5415      2.00000
     90      -8.5300      2.00000
     91      -8.5138      2.00000
     92      -8.4885      2.00000
     93      -8.4582      2.00000
     94      -8.4298      2.00000
     95      -8.4061      2.00000
     96      -8.3907      2.00000
     97      -8.2007      2.00000
     98      -8.1979      2.00000
     99      -8.0931      2.00000
    100      -8.0847      2.00000
    101      -8.0695      2.00000
    102      -8.0527      2.00000
    103      -8.0525      2.00000
    104      -8.0385      2.00000
    105      -8.0278      2.00000
    106      -8.0254      2.00000
    107      -8.0125      2.00000
    108      -8.0004      2.00000
    109      -7.9653      2.00000
    110      -7.9447      2.00000
    111      -7.9315      2.00000
    112      -7.9052      2.00000
    113      -7.8412      2.00000
    114      -7.7682      2.00000
    115      -7.7615      2.00000
    116      -7.7503      2.00000
    117      -7.6630      2.00000
    118      -7.6546      2.00000
    119      -7.6540      2.00000
    120      -7.6200      2.00000
    121      -7.5987      2.00000
    122      -7.5703      2.00000
    123      -7.5560      2.00000
    124      -7.5347      2.00000
    125      -7.4597      2.00000
    126      -7.4527      2.00000
    127      -7.3872      2.00000
    128      -7.3854      2.00000
    129      -7.3559      2.00000
    130      -7.3235      2.00000
    131      -7.2680      2.00000
    132      -7.2212      2.00000
    133      -7.2113      2.00000
    134      -7.1930      2.00000
    135      -7.1889      2.00000
    136      -7.1360      2.00000
    137      -7.0915      2.00000
    138      -7.0777      2.00000
    139      -7.0689      2.00000
    140      -7.0585      2.00000
    141      -7.0582      2.00000
    142      -7.0348      2.00000
    143      -7.0156      2.00000
    144      -6.9976      2.00000
    145      -6.9777      2.00000
    146      -6.9625      2.00000
    147      -6.9601      2.00000
    148      -6.9543      2.00000
    149      -6.9484      2.00000
    150      -6.9296      2.00000
    151      -6.9025      2.00000
    152      -6.8846      2.00000
    153      -6.8790      2.00000
    154      -6.8779      2.00000
    155      -6.8743      2.00000
    156      -6.8503      2.00000
    157      -6.8271      2.00000
    158      -6.8264      2.00000
    159      -6.8262      2.00000
    160      -6.8059      2.00000
    161       0.3469      0.00000
    162       0.3472      0.00000
    163       0.4347      0.00000
    164       0.4347      0.00000
    165       0.4724      0.00000
    166       0.4735      0.00000
    167       0.5084      0.00000
    168       0.5107      0.00000
    169       0.5205      0.00000
    170       0.5490      0.00000
    171       0.5611      0.00000
    172       0.5662      0.00000
    173       0.5750      0.00000
    174       0.5762      0.00000
    175       0.5893      0.00000
    176       0.6090      0.00000
    177       0.6627      0.00000
    178       0.7489      0.00000
    179       0.7499      0.00000
    180       0.7678      0.00000
    181       0.8692      0.00000
    182       0.9294      0.00000
    183       0.9572      0.00000
    184       0.9662      0.00000
    185       0.9778      0.00000
    186       0.9966      0.00000
    187       0.9973      0.00000
    188       1.0291      0.00000
    189       1.1034      0.00000
    190       1.1087      0.00000
    191       1.1590      0.00000
    192       1.1621      0.00000
    193       1.2574      0.00000
    194       1.2650      0.00000
    195       1.3708      0.00000
    196       1.4431      0.00000
    197       1.4645      0.00000
    198       1.4825      0.00000
    199       1.5054      0.00000
    200       1.5277      0.00000
    201       1.5552      0.00000
    202       1.5751      0.00000
    203       1.6175      0.00000
    204       1.6600      0.00000
    205       1.6683      0.00000
    206       1.6954      0.00000
    207       1.7073      0.00000
    208       1.7329      0.00000
    209       1.7472      0.00000
    210       1.7892      0.00000
    211       1.7975      0.00000
    212       1.8503      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.5835      2.00000
      2     -21.5728      2.00000
      3     -21.5560      2.00000
      4     -21.5348      2.00000
      5     -21.5127      2.00000
      6     -21.5108      2.00000
      7     -21.5045      2.00000
      8     -21.4922      2.00000
      9     -21.4863      2.00000
     10     -21.4764      2.00000
     11     -21.4632      2.00000
     12     -21.4591      2.00000
     13     -21.4515      2.00000
     14     -21.4463      2.00000
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     16     -21.4416      2.00000
     17     -21.4375      2.00000
     18     -21.4307      2.00000
     19     -21.4275      2.00000
     20     -21.4251      2.00000
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     22     -21.4153      2.00000
     23     -21.4043      2.00000
     24     -21.4034      2.00000
     25     -21.3941      2.00000
     26     -21.3900      2.00000
     27     -21.3874      2.00000
     28     -21.3741      2.00000
     29     -21.3612      2.00000
     30     -21.3505      2.00000
     31     -21.3428      2.00000
     32     -21.3381      2.00000
     33     -12.5989      2.00000
     34     -12.5949      2.00000
     35     -12.5935      2.00000
     36     -12.5886      2.00000
     37     -12.5865      2.00000
     38     -12.5794      2.00000
     39     -12.5782      2.00000
     40     -12.5756      2.00000
     41     -12.5715      2.00000
     42     -12.5668      2.00000
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     44     -12.5615      2.00000
     45     -12.5551      2.00000
     46     -12.5512      2.00000
     47     -12.5490      2.00000
     48     -12.5473      2.00000
     49     -12.5451      2.00000
     50     -12.5428      2.00000
     51     -12.5391      2.00000
     52     -12.5383      2.00000
     53     -12.5342      2.00000
     54     -12.5331      2.00000
     55     -12.5326      2.00000
     56     -12.5285      2.00000
     57     -12.5275      2.00000
     58     -12.5250      2.00000
     59     -12.5244      2.00000
     60     -12.5208      2.00000
     61     -12.5191      2.00000
     62     -12.5162      2.00000
     63     -12.5106      2.00000
     64     -12.5096      2.00000
     65      -8.7211      2.00000
     66      -8.6977      2.00000
     67      -8.6696      2.00000
     68      -8.6634      2.00000
     69      -8.6539      2.00000
     70      -8.6430      2.00000
     71      -8.6398      2.00000
     72      -8.6382      2.00000
     73      -8.6279      2.00000
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     75      -8.6182      2.00000
     76      -8.6063      2.00000
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     80      -8.5822      2.00000
     81      -8.5756      2.00000
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     85      -8.5544      2.00000
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     88      -8.5364      2.00000
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    110      -7.8850      2.00000
    111      -7.8627      2.00000
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    114      -7.7875      2.00000
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    116      -7.7138      2.00000
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    125      -7.4591      2.00000
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    128      -7.3722      2.00000
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    140      -7.0856      2.00000
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    142      -7.0474      2.00000
    143      -7.0312      2.00000
    144      -6.9851      2.00000
    145      -6.9765      2.00000
    146      -6.9715      2.00000
    147      -6.9456      2.00000
    148      -6.9339      2.00000
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    150      -6.9041      2.00000
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    159      -6.8222      2.00000
    160      -6.8191      2.00000
    161       0.2761      0.00000
    162       0.3120      0.00000
    163       0.3546      0.00000
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    165       0.4198      0.00000
    166       0.4423      0.00000
    167       0.4961      0.00000
    168       0.5099      0.00000
    169       0.5292      0.00000
    170       0.5401      0.00000
    171       0.5564      0.00000
    172       0.5865      0.00000
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    175       0.6889      0.00000
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    178       0.7324      0.00000
    179       0.7864      0.00000
    180       0.7996      0.00000
    181       0.8881      0.00000
    182       0.9022      0.00000
    183       0.9136      0.00000
    184       0.9491      0.00000
    185       0.9671      0.00000
    186       1.0011      0.00000
    187       1.0332      0.00000
    188       1.0421      0.00000
    189       1.1074      0.00000
    190       1.1701      0.00000
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    192       1.2405      0.00000
    193       1.2904      0.00000
    194       1.3332      0.00000
    195       1.3583      0.00000
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    197       1.4137      0.00000
    198       1.4282      0.00000
    199       1.4699      0.00000
    200       1.4793      0.00000
    201       1.5186      0.00000
    202       1.5396      0.00000
    203       1.5909      0.00000
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    207       1.6964      0.00000
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    209       1.7575      0.00000
    210       1.8204      0.00000
    211       1.8360      0.00000
    212       1.8526      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.5674      2.00000
      2     -21.5574      2.00000
      3     -21.5429      2.00000
      4     -21.5416      2.00000
      5     -21.5337      2.00000
      6     -21.5222      2.00000
      7     -21.5189      2.00000
      8     -21.5026      2.00000
      9     -21.4979      2.00000
     10     -21.4826      2.00000
     11     -21.4749      2.00000
     12     -21.4624      2.00000
     13     -21.4546      2.00000
     14     -21.4432      2.00000
     15     -21.4394      2.00000
     16     -21.4330      2.00000
     17     -21.4328      2.00000
     18     -21.4286      2.00000
     19     -21.4228      2.00000
     20     -21.4199      2.00000
     21     -21.4130      2.00000
     22     -21.4038      2.00000
     23     -21.4007      2.00000
     24     -21.3920      2.00000
     25     -21.3857      2.00000
     26     -21.3814      2.00000
     27     -21.3735      2.00000
     28     -21.3726      2.00000
     29     -21.3681      2.00000
     30     -21.3626      2.00000
     31     -21.3550      2.00000
     32     -21.3503      2.00000
     33     -12.5989      2.00000
     34     -12.5976      2.00000
     35     -12.5939      2.00000
     36     -12.5917      2.00000
     37     -12.5865      2.00000
     38     -12.5823      2.00000
     39     -12.5775      2.00000
     40     -12.5717      2.00000
     41     -12.5658      2.00000
     42     -12.5654      2.00000
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     44     -12.5586      2.00000
     45     -12.5555      2.00000
     46     -12.5532      2.00000
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     48     -12.5491      2.00000
     49     -12.5477      2.00000
     50     -12.5440      2.00000
     51     -12.5433      2.00000
     52     -12.5387      2.00000
     53     -12.5364      2.00000
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     56     -12.5304      2.00000
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     59     -12.5250      2.00000
     60     -12.5214      2.00000
     61     -12.5164      2.00000
     62     -12.5117      2.00000
     63     -12.5062      2.00000
     64     -12.5051      2.00000
     65      -8.7287      2.00000
     66      -8.7076      2.00000
     67      -8.7045      2.00000
     68      -8.6853      2.00000
     69      -8.6697      2.00000
     70      -8.6565      2.00000
     71      -8.6434      2.00000
     72      -8.6368      2.00000
     73      -8.6330      2.00000
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     84      -8.5412      2.00000
     85      -8.5382      2.00000
     86      -8.5200      2.00000
     87      -8.5182      2.00000
     88      -8.5097      2.00000
     89      -8.5059      2.00000
     90      -8.4952      2.00000
     91      -8.4919      2.00000
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     93      -8.4742      2.00000
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     95      -8.4522      2.00000
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     99      -8.2598      2.00000
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    161       0.2267      0.00000
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    182       0.9696      0.00000
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    184       1.0140      0.00000
    185       1.0350      0.00000
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    187       1.0937      0.00000
    188       1.1261      0.00000
    189       1.1799      0.00000
    190       1.1841      0.00000
    191       1.1951      0.00000
    192       1.1970      0.00000
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    194       1.2369      0.00000
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    196       1.3321      0.00000
    197       1.3545      0.00000
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    199       1.4157      0.00000
    200       1.4757      0.00000
    201       1.4935      0.00000
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    205       1.6461      0.00000
    206       1.6602      0.00000
    207       1.7029      0.00000
    208       1.7316      0.00000
    209       1.7825      0.00000
    210       1.8048      0.00000
    211       1.8382      0.00000
    212       1.8686      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.5475      2.00000
      2     -21.5381      2.00000
      3     -21.5232      2.00000
      4     -21.5044      2.00000
      5     -21.4833      2.00000
      6     -21.4619      2.00000
      7     -21.4562      2.00000
      8     -21.4560      2.00000
      9     -21.4508      2.00000
     10     -21.4499      2.00000
     11     -21.4432      2.00000
     12     -21.4424      2.00000
     13     -21.4393      2.00000
     14     -21.4316      2.00000
     15     -21.4303      2.00000
     16     -21.4236      2.00000
     17     -21.4190      2.00000
     18     -21.4180      2.00000
     19     -21.4107      2.00000
     20     -21.4067      2.00000
     21     -21.4058      2.00000
     22     -21.4014      2.00000
     23     -21.3978      2.00000
     24     -21.3965      2.00000
     25     -21.3957      2.00000
     26     -21.3885      2.00000
     27     -21.3768      2.00000
     28     -21.3653      2.00000
     29     -21.3555      2.00000
     30     -21.3478      2.00000
     31     -21.3425      2.00000
     32     -21.3394      2.00000
     33     -12.8516      2.00000
     34     -12.8514      2.00000
     35     -12.8442      2.00000
     36     -12.8436      2.00000
     37     -12.8411      2.00000
     38     -12.8386      2.00000
     39     -12.8339      2.00000
     40     -12.8328      2.00000
     41     -12.8319      2.00000
     42     -12.8258      2.00000
     43     -12.8217      2.00000
     44     -12.8208      2.00000
     45     -12.8205      2.00000
     46     -12.8189      2.00000
     47     -12.8135      2.00000
     48     -12.8130      2.00000
     49     -12.8093      2.00000
     50     -12.8088      2.00000
     51     -12.8040      2.00000
     52     -12.8031      2.00000
     53     -12.7970      2.00000
     54     -12.7970      2.00000
     55     -12.7942      2.00000
     56     -12.7939      2.00000
     57     -12.7867      2.00000
     58     -12.7862      2.00000
     59     -12.7858      2.00000
     60     -12.7857      2.00000
     61     -12.7810      2.00000
     62     -12.7809      2.00000
     63     -12.7786      2.00000
     64     -12.7785      2.00000
     65      -8.2702      2.00000
     66      -8.2701      2.00000
     67      -8.2517      2.00000
     68      -8.2516      2.00000
     69      -8.2252      2.00000
     70      -8.2246      2.00000
     71      -8.1990      2.00000
     72      -8.1983      2.00000
     73      -8.1963      2.00000
     74      -8.1960      2.00000
     75      -8.1897      2.00000
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     78      -8.1879      2.00000
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     80      -8.1846      2.00000
     81      -8.1840      2.00000
     82      -8.1830      2.00000
     83      -8.1743      2.00000
     84      -8.1721      2.00000
     85      -8.1618      2.00000
     86      -8.1586      2.00000
     87      -8.1569      2.00000
     88      -8.1422      2.00000
     89      -8.1244      2.00000
     90      -8.1125      2.00000
     91      -8.1080      2.00000
     92      -8.0934      2.00000
     93      -8.0620      2.00000
     94      -8.0440      2.00000
     95      -8.0225      2.00000
     96      -8.0104      2.00000
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     98      -7.9914      2.00000
     99      -7.9338      2.00000
    100      -7.9192      2.00000
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    161       0.1712      0.00000
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    177       0.4265      0.00000
    178       0.4338      0.00000
    179       0.4502      0.00000
    180       0.4723      0.00000
    181       0.5307      0.00000
    182       0.5380      0.00000
    183       0.5624      0.00000
    184       0.6084      0.00000
    185       0.6356      0.00000
    186       0.6451      0.00000
    187       0.6550      0.00000
    188       0.6695      0.00000
    189       0.6893      0.00000
    190       0.7351      0.00000
    191       0.7550      0.00000
    192       0.8029      0.00000
    193       0.8290      0.00000
    194       0.8424      0.00000
    195       0.9394      0.00000
    196       1.0160      0.00000
    197       1.0201      0.00000
    198       1.0876      0.00000
    199       1.1233      0.00000
    200       1.1302      0.00000
    201       1.1542      0.00000
    202       1.1543      0.00000
    203       1.1576      0.00000
    204       1.1961      0.00000
    205       1.2092      0.00000
    206       1.2312      0.00000
    207       1.2431      0.00000
    208       1.2751      0.00000
    209       1.2965      0.00000
    210       1.3247      0.00000
    211       1.3329      0.00000
    212       1.3558      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.5429      2.00000
      2     -21.5336      2.00000
      3     -21.5190      2.00000
      4     -21.5006      2.00000
      5     -21.4832      2.00000
      6     -21.4801      2.00000
      7     -21.4762      2.00000
      8     -21.4657      2.00000
      9     -21.4590      2.00000
     10     -21.4522      2.00000
     11     -21.4395      2.00000
     12     -21.4375      2.00000
     13     -21.4314      2.00000
     14     -21.4272      2.00000
     15     -21.4238      2.00000
     16     -21.4223      2.00000
     17     -21.4197      2.00000
     18     -21.4131      2.00000
     19     -21.4118      2.00000
     20     -21.4088      2.00000
     21     -21.4039      2.00000
     22     -21.4021      2.00000
     23     -21.3925      2.00000
     24     -21.3913      2.00000
     25     -21.3849      2.00000
     26     -21.3815      2.00000
     27     -21.3786      2.00000
     28     -21.3683      2.00000
     29     -21.3588      2.00000
     30     -21.3511      2.00000
     31     -21.3458      2.00000
     32     -21.3426      2.00000
     33     -12.8527      2.00000
     34     -12.8469      2.00000
     35     -12.8452      2.00000
     36     -12.8428      2.00000
     37     -12.8401      2.00000
     38     -12.8389      2.00000
     39     -12.8345      2.00000
     40     -12.8337      2.00000
     41     -12.8300      2.00000
     42     -12.8255      2.00000
     43     -12.8236      2.00000
     44     -12.8221      2.00000
     45     -12.8207      2.00000
     46     -12.8198      2.00000
     47     -12.8141      2.00000
     48     -12.8128      2.00000
     49     -12.8111      2.00000
     50     -12.8075      2.00000
     51     -12.8061      2.00000
     52     -12.8014      2.00000
     53     -12.8004      2.00000
     54     -12.7992      2.00000
     55     -12.7941      2.00000
     56     -12.7929      2.00000
     57     -12.7918      2.00000
     58     -12.7903      2.00000
     59     -12.7885      2.00000
     60     -12.7868      2.00000
     61     -12.7795      2.00000
     62     -12.7783      2.00000
     63     -12.7714      2.00000
     64     -12.7707      2.00000
     65      -8.2976      2.00000
     66      -8.2774      2.00000
     67      -8.2484      2.00000
     68      -8.2325      2.00000
     69      -8.2224      2.00000
     70      -8.2196      2.00000
     71      -8.2157      2.00000
     72      -8.2104      2.00000
     73      -8.2054      2.00000
     74      -8.2021      2.00000
     75      -8.2002      2.00000
     76      -8.1958      2.00000
     77      -8.1932      2.00000
     78      -8.1902      2.00000
     79      -8.1881      2.00000
     80      -8.1852      2.00000
     81      -8.1790      2.00000
     82      -8.1708      2.00000
     83      -8.1685      2.00000
     84      -8.1648      2.00000
     85      -8.1594      2.00000
     86      -8.1567      2.00000
     87      -8.1480      2.00000
     88      -8.1415      2.00000
     89      -8.1328      2.00000
     90      -8.1206      2.00000
     91      -8.1082      2.00000
     92      -8.0891      2.00000
     93      -8.0610      2.00000
     94      -8.0558      2.00000
     95      -8.0315      2.00000
     96      -8.0225      2.00000
     97      -8.0173      2.00000
     98      -8.0052      2.00000
     99      -7.9794      2.00000
    100      -7.9674      2.00000
    101      -7.9333      2.00000
    102      -7.9247      2.00000
    103      -7.8907      2.00000
    104      -7.8780      2.00000
    105      -7.8635      2.00000
    106      -7.8516      2.00000
    107      -7.8251      2.00000
    108      -7.8088      2.00000
    109      -7.7715      2.00000
    110      -7.7395      2.00000
    111      -7.7351      2.00000
    112      -7.7014      2.00000
    113      -7.6549      2.00000
    114      -7.6509      2.00000
    115      -7.6029      2.00000
    116      -7.5869      2.00000
    117      -7.5680      2.00000
    118      -7.5512      2.00000
    119      -7.5352      2.00000
    120      -7.5167      2.00000
    121      -7.4954      2.00000
    122      -7.4734      2.00000
    123      -7.4581      2.00000
    124      -7.4429      2.00000
    125      -7.3838      2.00000
    126      -7.3655      2.00000
    127      -7.3449      2.00000
    128      -7.3150      2.00000
    129      -7.2974      2.00000
    130      -7.2712      2.00000
    131      -7.2467      2.00000
    132      -7.2168      2.00000
    133      -7.2107      2.00000
    134      -7.1911      2.00000
    135      -7.1844      2.00000
    136      -7.1702      2.00000
    137      -7.1667      2.00000
    138      -7.1379      2.00000
    139      -7.1100      2.00000
    140      -7.0983      2.00000
    141      -7.0799      2.00000
    142      -7.0716      2.00000
    143      -7.0541      2.00000
    144      -7.0261      2.00000
    145      -7.0180      2.00000
    146      -7.0078      2.00000
    147      -7.0002      2.00000
    148      -6.9875      2.00000
    149      -6.9785      2.00000
    150      -6.9689      2.00000
    151      -6.9612      2.00000
    152      -6.9608      2.00000
    153      -6.9535      2.00000
    154      -6.9476      2.00000
    155      -6.9316      2.00000
    156      -6.9302      2.00000
    157      -6.9190      2.00000
    158      -6.9149      2.00000
    159      -6.9088      2.00000
    160      -6.9017      2.00000
    161       0.1206      0.00000
    162       0.1303      0.00000
    163       0.1736      0.00000
    164       0.1839      0.00000
    165       0.2377      0.00000
    166       0.2456      0.00000
    167       0.2825      0.00000
    168       0.2913      0.00000
    169       0.3100      0.00000
    170       0.3174      0.00000
    171       0.3532      0.00000
    172       0.3605      0.00000
    173       0.3853      0.00000
    174       0.3956      0.00000
    175       0.4039      0.00000
    176       0.4144      0.00000
    177       0.4243      0.00000
    178       0.4395      0.00000
    179       0.4516      0.00000
    180       0.4799      0.00000
    181       0.4977      0.00000
    182       0.5266      0.00000
    183       0.5558      0.00000
    184       0.5842      0.00000
    185       0.6316      0.00000
    186       0.6440      0.00000
    187       0.7125      0.00000
    188       0.7425      0.00000
    189       0.7623      0.00000
    190       0.7882      0.00000
    191       0.7950      0.00000
    192       0.8450      0.00000
    193       0.8572      0.00000
    194       0.8710      0.00000
    195       0.9310      0.00000
    196       0.9483      0.00000
    197       0.9747      0.00000
    198       0.9951      0.00000
    199       1.0174      0.00000
    200       1.0503      0.00000
    201       1.0849      0.00000
    202       1.1074      0.00000
    203       1.1695      0.00000
    204       1.1802      0.00000
    205       1.2453      0.00000
    206       1.2616      0.00000
    207       1.3009      0.00000
    208       1.3061      0.00000
    209       1.3140      0.00000
    210       1.3497      0.00000
    211       1.3697      0.00000
    212       1.3995      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.5293      2.00000
      2     -21.5206      2.00000
      3     -21.5087      2.00000
      4     -21.5069      2.00000
      5     -21.5007      2.00000
      6     -21.4903      2.00000
      7     -21.4877      2.00000
      8     -21.4737      2.00000
      9     -21.4694      2.00000
     10     -21.4565      2.00000
     11     -21.4499      2.00000
     12     -21.4393      2.00000
     13     -21.4327      2.00000
     14     -21.4232      2.00000
     15     -21.4197      2.00000
     16     -21.4150      2.00000
     17     -21.4145      2.00000
     18     -21.4118      2.00000
     19     -21.4068      2.00000
     20     -21.4044      2.00000
     21     -21.3998      2.00000
     22     -21.3925      2.00000
     23     -21.3891      2.00000
     24     -21.3839      2.00000
     25     -21.3773      2.00000
     26     -21.3756      2.00000
     27     -21.3690      2.00000
     28     -21.3680      2.00000
     29     -21.3651      2.00000
     30     -21.3604      2.00000
     31     -21.3551      2.00000
     32     -21.3518      2.00000
     33     -12.8505      2.00000
     34     -12.8466      2.00000
     35     -12.8444      2.00000
     36     -12.8419      2.00000
     37     -12.8391      2.00000
     38     -12.8362      2.00000
     39     -12.8346      2.00000
     40     -12.8322      2.00000
     41     -12.8308      2.00000
     42     -12.8285      2.00000
     43     -12.8253      2.00000
     44     -12.8232      2.00000
     45     -12.8223      2.00000
     46     -12.8194      2.00000
     47     -12.8170      2.00000
     48     -12.8122      2.00000
     49     -12.8115      2.00000
     50     -12.8095      2.00000
     51     -12.8054      2.00000
     52     -12.8035      2.00000
     53     -12.8026      2.00000
     54     -12.7986      2.00000
     55     -12.7977      2.00000
     56     -12.7971      2.00000
     57     -12.7949      2.00000
     58     -12.7931      2.00000
     59     -12.7894      2.00000
     60     -12.7849      2.00000
     61     -12.7755      2.00000
     62     -12.7733      2.00000
     63     -12.7659      2.00000
     64     -12.7655      2.00000
     65      -8.3010      2.00000
     66      -8.2790      2.00000
     67      -8.2739      2.00000
     68      -8.2508      2.00000
     69      -8.2472      2.00000
     70      -8.2181      2.00000
     71      -8.2171      2.00000
     72      -8.2146      2.00000
     73      -8.2091      2.00000
     74      -8.2062      2.00000
     75      -8.2007      2.00000
     76      -8.2001      2.00000
     77      -8.1978      2.00000
     78      -8.1940      2.00000
     79      -8.1896      2.00000
     80      -8.1879      2.00000
     81      -8.1831      2.00000
     82      -8.1798      2.00000
     83      -8.1724      2.00000
     84      -8.1646      2.00000
     85      -8.1595      2.00000
     86      -8.1489      2.00000
     87      -8.1372      2.00000
     88      -8.1284      2.00000
     89      -8.1134      2.00000
     90      -8.1087      2.00000
     91      -8.0946      2.00000
     92      -8.0886      2.00000
     93      -8.0770      2.00000
     94      -8.0669      2.00000
     95      -8.0577      2.00000
     96      -8.0445      2.00000
     97      -8.0385      2.00000
     98      -8.0286      2.00000
     99      -8.0114      2.00000
    100      -7.9815      2.00000
    101      -7.9392      2.00000
    102      -7.9167      2.00000
    103      -7.8992      2.00000
    104      -7.8562      2.00000
    105      -7.8405      2.00000
    106      -7.8210      2.00000
    107      -7.8080      2.00000
    108      -7.7880      2.00000
    109      -7.7581      2.00000
    110      -7.7197      2.00000
    111      -7.7012      2.00000
    112      -7.6745      2.00000
    113      -7.6621      2.00000
    114      -7.5922      2.00000
    115      -7.5802      2.00000
    116      -7.5302      2.00000
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    120      -7.4933      2.00000
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    123      -7.4244      2.00000
    124      -7.4069      2.00000
    125      -7.3895      2.00000
    126      -7.3771      2.00000
    127      -7.3565      2.00000
    128      -7.3488      2.00000
    129      -7.3456      2.00000
    130      -7.3199      2.00000
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    137      -7.1580      2.00000
    138      -7.1547      2.00000
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    140      -7.1154      2.00000
    141      -7.0793      2.00000
    142      -7.0674      2.00000
    143      -7.0515      2.00000
    144      -7.0265      2.00000
    145      -7.0259      2.00000
    146      -7.0036      2.00000
    147      -6.9886      2.00000
    148      -6.9670      2.00000
    149      -6.9611      2.00000
    150      -6.9581      2.00000
    151      -6.9541      2.00000
    152      -6.9382      2.00000
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    155      -6.9326      2.00000
    156      -6.9268      2.00000
    157      -6.9173      2.00000
    158      -6.9161      2.00000
    159      -6.9139      2.00000
    160      -6.9097      2.00000
    161       0.0884      0.00000
    162       0.0937      0.00000
    163       0.1313      0.00000
    164       0.1592      0.00000
    165       0.1960      0.00000
    166       0.2633      0.00000
    167       0.2723      0.00000
    168       0.3224      0.00000
    169       0.3334      0.00000
    170       0.3570      0.00000
    171       0.3734      0.00000
    172       0.3761      0.00000
    173       0.3864      0.00000
    174       0.3902      0.00000
    175       0.3948      0.00000
    176       0.4056      0.00000
    177       0.4119      0.00000
    178       0.4239      0.00000
    179       0.4290      0.00000
    180       0.4801      0.00000
    181       0.5192      0.00000
    182       0.5665      0.00000
    183       0.5840      0.00000
    184       0.6383      0.00000
    185       0.6575      0.00000
    186       0.7057      0.00000
    187       0.7263      0.00000
    188       0.7656      0.00000
    189       0.7816      0.00000
    190       0.7907      0.00000
    191       0.8277      0.00000
    192       0.8498      0.00000
    193       0.8632      0.00000
    194       0.8990      0.00000
    195       0.9076      0.00000
    196       0.9251      0.00000
    197       0.9554      0.00000
    198       0.9699      0.00000
    199       0.9909      0.00000
    200       1.0378      0.00000
    201       1.0481      0.00000
    202       1.1004      0.00000
    203       1.1059      0.00000
    204       1.1570      0.00000
    205       1.1931      0.00000
    206       1.2031      0.00000
    207       1.2838      0.00000
    208       1.3000      0.00000
    209       1.3417      0.00000
    210       1.3844      0.00000
    211       1.4230      0.00000
    212       1.4440      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.4543      2.00000
      2     -21.4487      2.00000
      3     -21.4400      2.00000
      4     -21.4292      2.00000
      5     -21.4175      2.00000
      6     -21.4116      2.00000
      7     -21.4115      2.00000
      8     -21.4088      2.00000
      9     -21.4081      2.00000
     10     -21.4061      2.00000
     11     -21.4042      2.00000
     12     -21.4029      2.00000
     13     -21.3985      2.00000
     14     -21.3974      2.00000
     15     -21.3953      2.00000
     16     -21.3924      2.00000
     17     -21.3908      2.00000
     18     -21.3875      2.00000
     19     -21.3866      2.00000
     20     -21.3849      2.00000
     21     -21.3827      2.00000
     22     -21.3817      2.00000
     23     -21.3808      2.00000
     24     -21.3798      2.00000
     25     -21.3771      2.00000
     26     -21.3752      2.00000
     27     -21.3740      2.00000
     28     -21.3739      2.00000
     29     -21.3736      2.00000
     30     -21.3735      2.00000
     31     -21.3659      2.00000
     32     -21.3659      2.00000
     33     -13.2097      2.00000
     34     -13.2097      2.00000
     35     -13.2009      2.00000
     36     -13.2008      2.00000
     37     -13.1883      2.00000
     38     -13.1882      2.00000
     39     -13.1844      2.00000
     40     -13.1821      2.00000
     41     -13.1810      2.00000
     42     -13.1795      2.00000
     43     -13.1776      2.00000
     44     -13.1769      2.00000
     45     -13.1721      2.00000
     46     -13.1719      2.00000
     47     -13.1700      2.00000
     48     -13.1696      2.00000
     49     -13.1608      2.00000
     50     -13.1607      2.00000
     51     -13.1592      2.00000
     52     -13.1592      2.00000
     53     -13.1502      2.00000
     54     -13.1502      2.00000
     55     -13.1480      2.00000
     56     -13.1479      2.00000
     57     -13.1403      2.00000
     58     -13.1402      2.00000
     59     -13.1390      2.00000
     60     -13.1390      2.00000
     61     -13.1335      2.00000
     62     -13.1333      2.00000
     63     -13.1331      2.00000
     64     -13.1329      2.00000
     65      -7.7254      2.00000
     66      -7.7248      2.00000
     67      -7.7146      2.00000
     68      -7.7145      2.00000
     69      -7.7012      2.00000
     70      -7.6985      2.00000
     71      -7.6906      2.00000
     72      -7.6901      2.00000
     73      -7.6803      2.00000
     74      -7.6801      2.00000
     75      -7.6716      2.00000
     76      -7.6691      2.00000
     77      -7.6617      2.00000
     78      -7.6557      2.00000
     79      -7.6535      2.00000
     80      -7.6508      2.00000
     81      -7.6364      2.00000
     82      -7.6364      2.00000
     83      -7.6331      2.00000
     84      -7.6137      2.00000
     85      -7.5926      2.00000
     86      -7.5904      2.00000
     87      -7.5826      2.00000
     88      -7.5736      2.00000
     89      -7.5660      2.00000
     90      -7.5536      2.00000
     91      -7.5458      2.00000
     92      -7.5318      2.00000
     93      -7.5177      2.00000
     94      -7.5134      2.00000
     95      -7.4960      2.00000
     96      -7.4876      2.00000
     97      -7.4852      2.00000
     98      -7.4751      2.00000
     99      -7.4638      2.00000
    100      -7.4550      2.00000
    101      -7.4516      2.00000
    102      -7.4458      2.00000
    103      -7.4387      2.00000
    104      -7.4336      2.00000
    105      -7.4128      2.00000
    106      -7.4075      2.00000
    107      -7.3975      2.00000
    108      -7.3936      2.00000
    109      -7.3721      2.00000
    110      -7.3672      2.00000
    111      -7.3492      2.00000
    112      -7.3171      2.00000
    113      -7.3157      2.00000
    114      -7.3081      2.00000
    115      -7.3079      2.00000
    116      -7.2977      2.00000
    117      -7.2966      2.00000
    118      -7.2911      2.00000
    119      -7.2821      2.00000
    120      -7.2714      2.00000
    121      -7.2643      2.00000
    122      -7.2531      2.00000
    123      -7.2524      2.00000
    124      -7.2485      2.00000
    125      -7.2430      2.00000
    126      -7.2341      2.00000
    127      -7.2301      2.00000
    128      -7.2203      2.00000
    129      -7.2200      2.00000
    130      -7.2162      2.00000
    131      -7.2149      2.00000
    132      -7.2144      2.00000
    133      -7.2108      2.00000
    134      -7.2048      2.00000
    135      -7.2008      2.00000
    136      -7.1989      2.00000
    137      -7.1980      2.00000
    138      -7.1966      2.00000
    139      -7.1911      2.00000
    140      -7.1884      2.00000
    141      -7.1843      2.00000
    142      -7.1833      2.00000
    143      -7.1821      2.00000
    144      -7.1794      2.00000
    145      -7.1759      2.00000
    146      -7.1704      2.00000
    147      -7.1600      2.00000
    148      -7.1592      2.00000
    149      -7.1415      2.00000
    150      -7.1383      2.00000
    151      -7.1324      2.00000
    152      -7.1220      2.00000
    153      -7.1216      2.00000
    154      -7.1133      2.00000
    155      -7.1124      2.00000
    156      -7.1035      2.00000
    157      -7.1003      2.00000
    158      -7.0994      2.00000
    159      -7.0787      2.00000
    160      -7.0616      2.00000
    161      -0.0979      0.00000
    162      -0.0962      0.00000
    163      -0.0924      0.00000
    164      -0.0906      0.00000
    165      -0.0518      0.00000
    166      -0.0493      0.00000
    167      -0.0329      0.00000
    168      -0.0193      0.00000
    169       0.0076      0.00000
    170       0.0147      0.00000
    171       0.0198      0.00000
    172       0.0250      0.00000
    173       0.0405      0.00000
    174       0.0572      0.00000
    175       0.0759      0.00000
    176       0.0780      0.00000
    177       0.1007      0.00000
    178       0.1136      0.00000
    179       0.1244      0.00000
    180       0.1336      0.00000
    181       0.1540      0.00000
    182       0.1709      0.00000
    183       0.2107      0.00000
    184       0.2153      0.00000
    185       0.2303      0.00000
    186       0.2985      0.00000
    187       0.3229      0.00000
    188       0.3306      0.00000
    189       0.3496      0.00000
    190       0.3609      0.00000
    191       0.3755      0.00000
    192       0.3883      0.00000
    193       0.3976      0.00000
    194       0.4004      0.00000
    195       0.4023      0.00000
    196       0.4102      0.00000
    197       0.4260      0.00000
    198       0.4601      0.00000
    199       0.4768      0.00000
    200       0.4960      0.00000
    201       0.5103      0.00000
    202       0.5504      0.00000
    203       0.5520      0.00000
    204       0.5708      0.00000
    205       0.5715      0.00000
    206       0.5972      0.00000
    207       0.6028      0.00000
    208       0.6346      0.00000
    209       0.6464      0.00000
    210       0.6538      0.00000
    211       0.6876      0.00000
    212       0.6973      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.4521      2.00000
      2     -21.4466      2.00000
      3     -21.4380      2.00000
      4     -21.4275      2.00000
      5     -21.4240      2.00000
      6     -21.4201      2.00000
      7     -21.4160      2.00000
      8     -21.4140      2.00000
      9     -21.4066      2.00000
     10     -21.4048      2.00000
     11     -21.3999      2.00000
     12     -21.3987      2.00000
     13     -21.3976      2.00000
     14     -21.3950      2.00000
     15     -21.3939      2.00000
     16     -21.3915      2.00000
     17     -21.3895      2.00000
     18     -21.3872      2.00000
     19     -21.3859      2.00000
     20     -21.3847      2.00000
     21     -21.3829      2.00000
     22     -21.3817      2.00000
     23     -21.3802      2.00000
     24     -21.3788      2.00000
     25     -21.3774      2.00000
     26     -21.3765      2.00000
     27     -21.3757      2.00000
     28     -21.3746      2.00000
     29     -21.3737      2.00000
     30     -21.3728      2.00000
     31     -21.3662      2.00000
     32     -21.3662      2.00000
     33     -13.2077      2.00000
     34     -13.2069      2.00000
     35     -13.1992      2.00000
     36     -13.1986      2.00000
     37     -13.1877      2.00000
     38     -13.1873      2.00000
     39     -13.1867      2.00000
     40     -13.1848      2.00000
     41     -13.1828      2.00000
     42     -13.1814      2.00000
     43     -13.1783      2.00000
     44     -13.1774      2.00000
     45     -13.1720      2.00000
     46     -13.1718      2.00000
     47     -13.1702      2.00000
     48     -13.1698      2.00000
     49     -13.1624      2.00000
     50     -13.1623      2.00000
     51     -13.1575      2.00000
     52     -13.1573      2.00000
     53     -13.1542      2.00000
     54     -13.1542      2.00000
     55     -13.1477      2.00000
     56     -13.1475      2.00000
     57     -13.1439      2.00000
     58     -13.1437      2.00000
     59     -13.1430      2.00000
     60     -13.1427      2.00000
     61     -13.1317      2.00000
     62     -13.1317      2.00000
     63     -13.1237      2.00000
     64     -13.1236      2.00000
     65      -7.7595      2.00000
     66      -7.7549      2.00000
     67      -7.7295      2.00000
     68      -7.7265      2.00000
     69      -7.6956      2.00000
     70      -7.6899      2.00000
     71      -7.6867      2.00000
     72      -7.6865      2.00000
     73      -7.6823      2.00000
     74      -7.6778      2.00000
     75      -7.6716      2.00000
     76      -7.6656      2.00000
     77      -7.6616      2.00000
     78      -7.6588      2.00000
     79      -7.6523      2.00000
     80      -7.6357      2.00000
     81      -7.6280      2.00000
     82      -7.6264      2.00000
     83      -7.6252      2.00000
     84      -7.6124      2.00000
     85      -7.6018      2.00000
     86      -7.5978      2.00000
     87      -7.5875      2.00000
     88      -7.5821      2.00000
     89      -7.5717      2.00000
     90      -7.5500      2.00000
     91      -7.5455      2.00000
     92      -7.5293      2.00000
     93      -7.5128      2.00000
     94      -7.5070      2.00000
     95      -7.4995      2.00000
     96      -7.4861      2.00000
     97      -7.4763      2.00000
     98      -7.4642      2.00000
     99      -7.4611      2.00000
    100      -7.4527      2.00000
    101      -7.4368      2.00000
    102      -7.4328      2.00000
    103      -7.4241      2.00000
    104      -7.4163      2.00000
    105      -7.4137      2.00000
    106      -7.4040      2.00000
    107      -7.3954      2.00000
    108      -7.3811      2.00000
    109      -7.3778      2.00000
    110      -7.3606      2.00000
    111      -7.3582      2.00000
    112      -7.3455      2.00000
    113      -7.3310      2.00000
    114      -7.3183      2.00000
    115      -7.3064      2.00000
    116      -7.3008      2.00000
    117      -7.2996      2.00000
    118      -7.2885      2.00000
    119      -7.2785      2.00000
    120      -7.2660      2.00000
    121      -7.2647      2.00000
    122      -7.2578      2.00000
    123      -7.2529      2.00000
    124      -7.2480      2.00000
    125      -7.2439      2.00000
    126      -7.2363      2.00000
    127      -7.2320      2.00000
    128      -7.2295      2.00000
    129      -7.2239      2.00000
    130      -7.2205      2.00000
    131      -7.2150      2.00000
    132      -7.2109      2.00000
    133      -7.2077      2.00000
    134      -7.2050      2.00000
    135      -7.2009      2.00000
    136      -7.1983      2.00000
    137      -7.1963      2.00000
    138      -7.1912      2.00000
    139      -7.1863      2.00000
    140      -7.1838      2.00000
    141      -7.1796      2.00000
    142      -7.1760      2.00000
    143      -7.1732      2.00000
    144      -7.1704      2.00000
    145      -7.1677      2.00000
    146      -7.1602      2.00000
    147      -7.1577      2.00000
    148      -7.1550      2.00000
    149      -7.1507      2.00000
    150      -7.1428      2.00000
    151      -7.1413      2.00000
    152      -7.1369      2.00000
    153      -7.1326      2.00000
    154      -7.1152      2.00000
    155      -7.1142      2.00000
    156      -7.1067      2.00000
    157      -7.0966      2.00000
    158      -7.0889      2.00000
    159      -7.0831      2.00000
    160      -7.0658      2.00000
    161      -0.1832      0.00000
    162      -0.1678      0.00000
    163      -0.1201      0.00000
    164      -0.0896      0.00000
    165      -0.0290      0.00000
    166      -0.0217      0.00000
    167      -0.0082      0.00000
    168       0.0003      0.00000
    169       0.0123      0.00000
    170       0.0210      0.00000
    171       0.0388      0.00000
    172       0.0469      0.00000
    173       0.0757      0.00000
    174       0.0820      0.00000
    175       0.0954      0.00000
    176       0.1047      0.00000
    177       0.1170      0.00000
    178       0.1218      0.00000
    179       0.1445      0.00000
    180       0.1549      0.00000
    181       0.1713      0.00000
    182       0.1961      0.00000
    183       0.2111      0.00000
    184       0.2309      0.00000
    185       0.2585      0.00000
    186       0.2738      0.00000
    187       0.2928      0.00000
    188       0.3009      0.00000
    189       0.3252      0.00000
    190       0.3450      0.00000
    191       0.3598      0.00000
    192       0.3658      0.00000
    193       0.3779      0.00000
    194       0.3820      0.00000
    195       0.3942      0.00000
    196       0.4122      0.00000
    197       0.4323      0.00000
    198       0.4613      0.00000
    199       0.4862      0.00000
    200       0.5021      0.00000
    201       0.5225      0.00000
    202       0.5407      0.00000
    203       0.5633      0.00000
    204       0.5730      0.00000
    205       0.5764      0.00000
    206       0.5823      0.00000
    207       0.6064      0.00000
    208       0.6142      0.00000
    209       0.6472      0.00000
    210       0.6573      0.00000
    211       0.6597      0.00000
    212       0.6628      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.4456      2.00000
      2     -21.4405      2.00000
      3     -21.4358      2.00000
      4     -21.4326      2.00000
      5     -21.4311      2.00000
      6     -21.4243      2.00000
      7     -21.4224      2.00000
      8     -21.4155      2.00000
      9     -21.4117      2.00000
     10     -21.4060      2.00000
     11     -21.4014      2.00000
     12     -21.3969      2.00000
     13     -21.3925      2.00000
     14     -21.3899      2.00000
     15     -21.3891      2.00000
     16     -21.3885      2.00000
     17     -21.3864      2.00000
     18     -21.3860      2.00000
     19     -21.3844      2.00000
     20     -21.3842      2.00000
     21     -21.3827      2.00000
     22     -21.3823      2.00000
     23     -21.3816      2.00000
     24     -21.3804      2.00000
     25     -21.3798      2.00000
     26     -21.3774      2.00000
     27     -21.3762      2.00000
     28     -21.3748      2.00000
     29     -21.3734      2.00000
     30     -21.3731      2.00000
     31     -21.3669      2.00000
     32     -21.3669      2.00000
     33     -13.2017      2.00000
     34     -13.2003      2.00000
     35     -13.1946      2.00000
     36     -13.1939      2.00000
     37     -13.1934      2.00000
     38     -13.1920      2.00000
     39     -13.1884      2.00000
     40     -13.1871      2.00000
     41     -13.1838      2.00000
     42     -13.1834      2.00000
     43     -13.1803      2.00000
     44     -13.1795      2.00000
     45     -13.1717      2.00000
     46     -13.1716      2.00000
     47     -13.1705      2.00000
     48     -13.1704      2.00000
     49     -13.1634      2.00000
     50     -13.1633      2.00000
     51     -13.1578      2.00000
     52     -13.1577      2.00000
     53     -13.1551      2.00000
     54     -13.1549      2.00000
     55     -13.1526      2.00000
     56     -13.1524      2.00000
     57     -13.1499      2.00000
     58     -13.1498      2.00000
     59     -13.1403      2.00000
     60     -13.1399      2.00000
     61     -13.1269      2.00000
     62     -13.1267      2.00000
     63     -13.1178      2.00000
     64     -13.1178      2.00000
     65      -7.7823      2.00000
     66      -7.7793      2.00000
     67      -7.7555      2.00000
     68      -7.7420      2.00000
     69      -7.7193      2.00000
     70      -7.6933      2.00000
     71      -7.6883      2.00000
     72      -7.6862      2.00000
     73      -7.6780      2.00000
     74      -7.6712      2.00000
     75      -7.6690      2.00000
     76      -7.6675      2.00000
     77      -7.6628      2.00000
     78      -7.6514      2.00000
     79      -7.6472      2.00000
     80      -7.6437      2.00000
     81      -7.6389      2.00000
     82      -7.6274      2.00000
     83      -7.6095      2.00000
     84      -7.6071      2.00000
     85      -7.6034      2.00000
     86      -7.5860      2.00000
     87      -7.5740      2.00000
     88      -7.5628      2.00000
     89      -7.5558      2.00000
     90      -7.5483      2.00000
     91      -7.5372      2.00000
     92      -7.5263      2.00000
     93      -7.5232      2.00000
     94      -7.5076      2.00000
     95      -7.4931      2.00000
     96      -7.4882      2.00000
     97      -7.4769      2.00000
     98      -7.4702      2.00000
     99      -7.4596      2.00000
    100      -7.4439      2.00000
    101      -7.4400      2.00000
    102      -7.4296      2.00000
    103      -7.4218      2.00000
    104      -7.4084      2.00000
    105      -7.3958      2.00000
    106      -7.3901      2.00000
    107      -7.3861      2.00000
    108      -7.3825      2.00000
    109      -7.3775      2.00000
    110      -7.3626      2.00000
    111      -7.3560      2.00000
    112      -7.3388      2.00000
    113      -7.3333      2.00000
    114      -7.3195      2.00000
    115      -7.3176      2.00000
    116      -7.2966      2.00000
    117      -7.2854      2.00000
    118      -7.2753      2.00000
    119      -7.2720      2.00000
    120      -7.2691      2.00000
    121      -7.2662      2.00000
    122      -7.2622      2.00000
    123      -7.2575      2.00000
    124      -7.2562      2.00000
    125      -7.2495      2.00000
    126      -7.2435      2.00000
    127      -7.2377      2.00000
    128      -7.2282      2.00000
    129      -7.2249      2.00000
    130      -7.2210      2.00000
    131      -7.2158      2.00000
    132      -7.2123      2.00000
    133      -7.2096      2.00000
    134      -7.2065      2.00000
    135      -7.2038      2.00000
    136      -7.2013      2.00000
    137      -7.1995      2.00000
    138      -7.1955      2.00000
    139      -7.1886      2.00000
    140      -7.1849      2.00000
    141      -7.1821      2.00000
    142      -7.1781      2.00000
    143      -7.1762      2.00000
    144      -7.1672      2.00000
    145      -7.1614      2.00000
    146      -7.1567      2.00000
    147      -7.1545      2.00000
    148      -7.1509      2.00000
    149      -7.1465      2.00000
    150      -7.1386      2.00000
    151      -7.1340      2.00000
    152      -7.1301      2.00000
    153      -7.1261      2.00000
    154      -7.1167      2.00000
    155      -7.1125      2.00000
    156      -7.1099      2.00000
    157      -7.0961      2.00000
    158      -7.0950      2.00000
    159      -7.0916      2.00000
    160      -7.0785      2.00000
    161      -0.2326      0.00000
    162      -0.2228      0.00000
    163      -0.1580      0.00000
    164      -0.1374      0.00000
    165      -0.0449      0.00000
    166      -0.0106      0.00000
    167       0.0287      0.00000
    168       0.0394      0.00000
    169       0.0502      0.00000
    170       0.0570      0.00000
    171       0.0787      0.00000
    172       0.0838      0.00000
    173       0.0851      0.00000
    174       0.0937      0.00000
    175       0.1239      0.00000
    176       0.1381      0.00000
    177       0.1454      0.00000
    178       0.1536      0.00000
    179       0.1673      0.00000
    180       0.1759      0.00000
    181       0.1855      0.00000
    182       0.2069      0.00000
    183       0.2141      0.00000
    184       0.2256      0.00000
    185       0.2591      0.00000
    186       0.2718      0.00000
    187       0.2902      0.00000
    188       0.3106      0.00000
    189       0.3278      0.00000
    190       0.3396      0.00000
    191       0.3538      0.00000
    192       0.3618      0.00000
    193       0.3679      0.00000
    194       0.3808      0.00000
    195       0.3895      0.00000
    196       0.4065      0.00000
    197       0.4330      0.00000
    198       0.4440      0.00000
    199       0.4598      0.00000
    200       0.4811      0.00000
    201       0.4953      0.00000
    202       0.5101      0.00000
    203       0.5196      0.00000
    204       0.5725      0.00000
    205       0.5770      0.00000
    206       0.5896      0.00000
    207       0.5940      0.00000
    208       0.6142      0.00000
    209       0.6271      0.00000
    210       0.6303      0.00000
    211       0.6517      0.00000
    212       0.6693      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      6.3097: real time      6.3477
    FORLOC:  cpu time      0.5685: real time      0.5709
    FORNL :  cpu time     49.5230: real time     49.9488
    STRESS:  cpu time    251.7288: real time    253.8252
    FORCOR:  cpu time      1.6307: real time      1.6390
    FORHAR:  cpu time      0.8822: real time      0.8866
    MIXING:  cpu time      0.2107: real time      0.2118
    OFIELD:  cpu time      0.0002: real time      0.0003

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

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

 E6    (eV) :    -4.6455
 E8    (eV) :    -1.5743
 % E8        : 25.31
    FORVDW:  cpu time      0.5230: real time      0.5255

  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************291824.07962421191.54541************     0.00000     0.00000
  E(xc)   -1253.89295 -1253.17954 -1206.13935    -0.09021     0.00000     0.00000
  Local  583292.19072************************599114.41556    -0.00000    -0.00000
  n-local  -445.95806  -446.10043  -617.42626     0.05356     0.00315    -0.00252
  augment    19.10372    19.17059    17.08022    -0.01025    -0.00001    -0.00001
  Kinetic  5601.89820  5601.04721  4623.78048    -0.19606    -0.00751     0.01583
  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       0.17498     0.12503     0.08204     0.00221     0.00000     0.00000
  in kB       0.09063     0.06476     0.04249     0.00114     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   0.107E-03 0.142E-03 0.188E-03
   -.132E+04 -.525E+03 -.136E+03   0.132E+04 0.525E+03 0.143E+03   0.442E-01 -.779E-03 -.672E+01   -.107E-03 -.142E-03 0.188E-03
   -.111E+04 -.453E+03 -.133E+03   0.111E+04 0.453E+03 0.140E+03   0.212E-02 0.326E-03 -.687E+01   -.199E-03 -.136E-03 -.745E-04
   0.485E+03 0.205E+03 -.133E+03   -.485E+03 -.205E+03 0.140E+03   0.102E-04 0.220E-05 -.686E+01   -.156E-03 -.767E-04 0.170E-03
   -.574E+03 -.243E+03 -.133E+03   0.574E+03 0.243E+03 0.140E+03   -.707E-05 -.433E-05 -.686E+01   0.107E-03 0.420E-04 0.293E-03
   0.309E+03 0.131E+03 -.133E+03   -.309E+03 -.131E+03 0.140E+03   -.564E-05 -.140E-05 -.686E+01   -.172E-03 -.706E-04 -.109E-03
   0.441E+02 0.186E+02 -.133E+03   -.441E+02 -.186E+02 0.140E+03   -.494E-05 -.938E-06 -.686E+01   -.244E-04 -.913E-05 -.382E-03
   0.132E+03 0.559E+02 -.133E+03   -.132E+03 -.559E+02 0.140E+03   -.402E-05 -.182E-05 -.686E+01   -.767E-04 -.358E-04 -.335E-03
   -.132E+03 -.559E+02 -.133E+03   0.132E+03 0.559E+02 0.140E+03   0.402E-05 0.182E-05 -.686E+01   0.767E-04 0.358E-04 -.335E-03
   0.397E+03 0.168E+03 -.133E+03   -.397E+03 -.168E+03 0.140E+03   -.225E-06 0.322E-06 -.686E+01   -.187E-03 -.761E-04 0.344E-04
   -.120E+04 -.522E+03 -.135E+03   0.120E+04 0.522E+03 0.141E+03   0.229E-01 0.238E-01 -.680E+01   -.141E-03 -.552E-04 0.210E-03
   -.441E+02 -.186E+02 -.133E+03   0.441E+02 0.186E+02 0.140E+03   0.494E-05 0.938E-06 -.686E+01   0.244E-04 0.913E-05 -.382E-03
   -.309E+03 -.131E+03 -.133E+03   0.309E+03 0.131E+03 0.140E+03   0.564E-05 0.140E-05 -.686E+01   0.172E-03 0.706E-04 -.109E-03
   -.749E+03 -.315E+03 -.133E+03   0.749E+03 0.315E+03 0.140E+03   0.460E-04 -.672E-05 -.686E+01   -.791E-04 -.371E-04 0.210E-03
   -.101E+04 -.426E+03 -.133E+03   0.101E+04 0.426E+03 0.140E+03   0.347E-05 0.338E-03 -.686E+01   -.276E-03 -.102E-03 -.169E-03
   -.221E+03 -.931E+02 -.133E+03   0.221E+03 0.931E+02 0.140E+03   -.183E-06 0.133E-05 -.686E+01   0.125E-03 0.633E-04 -.247E-03
   -.485E+03 -.205E+03 -.133E+03   0.485E+03 0.205E+03 0.140E+03   -.102E-04 -.220E-05 -.686E+01   0.156E-03 0.767E-04 0.170E-03
   -.397E+03 -.168E+03 -.133E+03   0.397E+03 0.168E+03 0.140E+03   0.225E-06 -.322E-06 -.686E+01   0.187E-03 0.761E-04 0.344E-04
   -.661E+03 -.280E+03 -.133E+03   0.661E+03 0.280E+03 0.140E+03   -.113E-04 -.532E-06 -.686E+01   0.258E-04 -.168E-05 0.286E-03
   -.926E+03 -.396E+03 -.133E+03   0.926E+03 0.396E+03 0.140E+03   0.215E-03 0.326E-03 -.686E+01   -.217E-03 -.771E-04 0.120E-03
   0.661E+03 0.280E+03 -.133E+03   -.661E+03 -.280E+03 0.140E+03   0.113E-04 0.532E-06 -.686E+01   -.258E-04 0.168E-05 0.286E-03
   0.221E+03 0.931E+02 -.133E+03   -.221E+03 -.931E+02 0.140E+03   0.183E-06 -.133E-05 -.686E+01   -.125E-03 -.633E-04 -.247E-03
   0.101E+04 0.426E+03 -.133E+03   -.101E+04 -.426E+03 0.140E+03   -.347E-05 -.338E-03 -.686E+01   0.276E-03 0.102E-03 -.169E-03
   0.111E+04 0.453E+03 -.133E+03   -.111E+04 -.453E+03 0.140E+03   -.212E-02 -.326E-03 -.687E+01   0.199E-03 0.136E-03 -.745E-04
   0.125E+04 0.558E+03 -.135E+03   -.125E+04 -.558E+03 0.141E+03   -.228E-01 -.228E-01 -.680E+01   0.186E-03 -.429E-04 0.147E-03
   0.574E+03 0.243E+03 -.133E+03   -.574E+03 -.243E+03 0.140E+03   0.707E-05 0.433E-05 -.686E+01   -.107E-03 -.420E-04 0.293E-03
   0.841E+03 0.354E+03 -.133E+03   -.841E+03 -.354E+03 0.140E+03   0.112E-03 0.819E-04 -.686E+01   0.153E-03 0.723E-04 0.205E-03
   -.841E+03 -.354E+03 -.133E+03   0.841E+03 0.354E+03 0.140E+03   -.112E-03 -.819E-04 -.686E+01   -.153E-03 -.723E-04 0.205E-03
   0.926E+03 0.396E+03 -.133E+03   -.926E+03 -.396E+03 0.140E+03   -.215E-03 -.326E-03 -.686E+01   0.217E-03 0.771E-04 0.120E-03
   0.749E+03 0.315E+03 -.133E+03   -.749E+03 -.315E+03 0.140E+03   -.460E-04 0.672E-05 -.686E+01   0.791E-04 0.371E-04 0.210E-03
   -.125E+04 -.558E+03 -.135E+03   0.125E+04 0.558E+03 0.141E+03   0.228E-01 0.228E-01 -.680E+01   -.186E-03 0.429E-04 0.147E-03
   0.120E+04 0.522E+03 -.135E+03   -.120E+04 -.522E+03 0.141E+03   -.229E-01 -.238E-01 -.680E+01   0.141E-03 0.552E-04 0.210E-03
   0.231E+03 0.989E+02 -.325E+02   -.231E+03 -.989E+02 0.385E+02   -.341E-04 -.539E-04 -.603E+01   0.478E-04 0.204E-04 0.526E-05
   0.301E+03 0.131E+03 -.328E+02   -.301E+03 -.131E+03 0.388E+02   -.612E-02 -.101E-01 -.603E+01   0.347E-04 0.116E-04 0.164E-04
   -.110E+02 -.466E+01 -.325E+02   0.110E+02 0.466E+01 0.385E+02   -.165E-05 -.270E-05 -.603E+01   0.520E-05 0.203E-05 -.850E-04
   -.772E+02 -.326E+02 -.325E+02   0.772E+02 0.326E+02 0.385E+02   -.346E-05 -.305E-05 -.603E+01   0.367E-04 0.149E-04 -.189E-04
   0.313E+03 0.140E+03 -.327E+02   -.313E+03 -.140E+03 0.388E+02   -.609E-02 -.935E-02 -.603E+01   0.414E-04 -.705E-05 0.184E-04
   0.277E+03 0.113E+03 -.324E+02   -.277E+03 -.113E+03 0.384E+02   0.279E-02 -.269E-04 -.603E+01   0.465E-04 0.258E-04 -.307E-04
   -.551E+02 -.233E+02 -.325E+02   0.551E+02 0.233E+02 0.385E+02   0.542E-06 0.256E-05 -.603E+01   0.266E-04 0.137E-04 -.483E-04
   -.121E+03 -.512E+02 -.325E+02   0.121E+03 0.512E+02 0.385E+02   0.564E-07 0.347E-05 -.603E+01   0.348E-04 0.184E-04 0.329E-04
   -.252E+03 -.107E+03 -.325E+02   0.252E+03 0.107E+03 0.385E+02   0.352E-04 0.369E-04 -.603E+01   -.635E-04 -.250E-04 -.548E-04
   -.187E+03 -.789E+02 -.325E+02   0.187E+03 0.789E+02 0.385E+02   0.342E-05 0.244E-05 -.603E+01   -.150E-04 -.581E-05 0.275E-04
   0.330E+03 0.131E+03 -.331E+02   -.330E+03 -.131E+03 0.391E+02   -.151E-01 0.732E-03 -.602E+01   0.179E-04 0.307E-04 0.223E-04
   -.313E+03 -.140E+03 -.327E+02   0.313E+03 0.140E+03 0.388E+02   0.609E-02 0.935E-02 -.603E+01   -.414E-04 0.705E-05 0.184E-04
   -.331E+02 -.140E+02 -.325E+02   0.331E+02 0.140E+02 0.385E+02   -.480E-06 -.943E-06 -.603E+01   0.167E-04 0.804E-05 -.689E-04
   -.330E+03 -.131E+03 -.331E+02   0.330E+03 0.131E+03 0.391E+02   0.151E-01 -.732E-03 -.602E+01   -.179E-04 -.307E-04 0.223E-04
   0.143E+03 0.606E+02 -.325E+02   -.143E+03 -.606E+02 0.385E+02   0.300E-05 0.283E-05 -.603E+01   -.249E-04 -.931E-05 0.528E-04
   -.277E+03 -.113E+03 -.324E+02   0.277E+03 0.113E+03 0.384E+02   -.279E-02 0.269E-04 -.603E+01   -.465E-04 -.258E-04 -.307E-04
   0.210E+03 0.884E+02 -.325E+02   -.210E+03 -.884E+02 0.385E+02   -.836E-05 -.158E-04 -.603E+01   0.324E-04 0.140E-04 0.228E-04
   0.165E+03 0.700E+02 -.325E+02   -.165E+03 -.700E+02 0.385E+02   0.128E-06 0.265E-05 -.603E+01   -.775E-05 0.130E-05 0.443E-04
   0.992E+02 0.419E+02 -.325E+02   -.992E+02 -.419E+02 0.385E+02   0.223E-05 0.288E-05 -.603E+01   -.411E-04 -.172E-04 0.734E-05
   -.143E+03 -.606E+02 -.325E+02   0.143E+03 0.606E+02 0.385E+02   -.300E-05 -.283E-05 -.603E+01   0.249E-04 0.931E-05 0.528E-04
   -.992E+02 -.419E+02 -.325E+02   0.992E+02 0.419E+02 0.385E+02   -.223E-05 -.288E-05 -.603E+01   0.411E-04 0.172E-04 0.734E-05
   0.121E+03 0.512E+02 -.325E+02   -.121E+03 -.512E+02 0.385E+02   -.564E-07 -.347E-05 -.603E+01   -.348E-04 -.184E-04 0.329E-04
   0.551E+02 0.233E+02 -.325E+02   -.551E+02 -.233E+02 0.385E+02   -.542E-06 -.256E-05 -.603E+01   -.266E-04 -.137E-04 -.483E-04
   0.187E+03 0.789E+02 -.325E+02   -.187E+03 -.789E+02 0.385E+02   -.342E-05 -.244E-05 -.603E+01   0.150E-04 0.581E-05 0.275E-04
   -.210E+03 -.884E+02 -.325E+02   0.210E+03 0.884E+02 0.385E+02   0.836E-05 0.158E-04 -.603E+01   -.324E-04 -.140E-04 0.228E-04
   0.252E+03 0.107E+03 -.325E+02   -.252E+03 -.107E+03 0.385E+02   -.352E-04 -.369E-04 -.603E+01   0.635E-04 0.250E-04 -.548E-04
   0.772E+02 0.326E+02 -.325E+02   -.772E+02 -.326E+02 0.385E+02   0.346E-05 0.305E-05 -.603E+01   -.367E-04 -.149E-04 -.189E-04
   0.110E+02 0.466E+01 -.325E+02   -.110E+02 -.466E+01 0.385E+02   0.165E-05 0.270E-05 -.603E+01   -.520E-05 -.203E-05 -.850E-04
   -.301E+03 -.131E+03 -.328E+02   0.301E+03 0.131E+03 0.388E+02   0.612E-02 0.101E-01 -.603E+01   -.347E-04 -.116E-04 0.164E-04
   -.231E+03 -.989E+02 -.325E+02   0.231E+03 0.989E+02 0.385E+02   0.341E-04 0.539E-04 -.603E+01   -.478E-04 -.204E-04 0.526E-05
   0.331E+02 0.140E+02 -.325E+02   -.331E+02 -.140E+02 0.385E+02   0.480E-06 0.943E-06 -.603E+01   -.167E-04 -.804E-05 -.689E-04
   -.165E+03 -.700E+02 -.325E+02   0.165E+03 0.700E+02 0.385E+02   -.128E-06 -.265E-05 -.603E+01   0.775E-05 -.130E-05 0.443E-04
   -.116E+04 -.495E+03 0.141E+03   0.116E+04 0.495E+03 -.179E+03   -.376E-03 -.403E-04 0.372E+02   -.311E-03 -.108E-03 -.758E-04
   -.126E+04 -.533E+03 0.141E+03   0.126E+04 0.533E+03 -.179E+03   -.858E-03 -.218E-03 0.372E+02   -.388E-03 -.143E-03 0.290E-03
   -.150E+04 -.653E+03 0.143E+03   0.150E+04 0.653E+03 -.180E+03   -.129E-01 -.592E-01 0.373E+02   -.193E-03 -.752E-04 -.192E-03
   -.139E+04 -.566E+03 0.141E+03   0.139E+04 0.566E+03 -.178E+03   0.339E-01 -.302E-03 0.372E+02   -.279E-03 -.201E-03 0.136E-03
   -.164E+04 -.657E+03 0.145E+03   0.164E+04 0.657E+03 -.182E+03   -.590E-01 0.601E-02 0.373E+02   -.167E-03 -.211E-03 -.228E-03
   -.937E+03 -.394E+03 0.141E+03   0.937E+03 0.394E+03 -.179E+03   0.141E-03 -.369E-04 0.372E+02   -.133E-03 -.605E-04 -.201E-03
   -.105E+04 -.442E+03 0.141E+03   0.105E+04 0.442E+03 -.179E+03   -.249E-03 -.220E-04 0.372E+02   -.227E-03 -.110E-03 -.184E-03
   -.165E+03 -.698E+02 0.141E+03   0.165E+03 0.698E+02 -.179E+03   -.209E-04 -.857E-05 0.372E+02   0.109E-03 0.490E-04 0.395E-03
   -.826E+03 -.350E+03 0.141E+03   0.826E+03 0.350E+03 -.179E+03   -.395E-04 -.116E-04 0.372E+02   0.960E-05 -.756E-05 -.278E-03
   0.164E+04 0.657E+03 0.145E+03   -.164E+04 -.657E+03 -.182E+03   0.590E-01 -.601E-02 0.373E+02   0.167E-03 0.211E-03 -.228E-03
   0.139E+04 0.566E+03 0.141E+03   -.139E+04 -.566E+03 -.178E+03   -.339E-01 0.302E-03 0.372E+02   0.279E-03 0.201E-03 0.136E-03
   0.150E+04 0.653E+03 0.143E+03   -.150E+04 -.653E+03 -.180E+03   0.129E-01 0.592E-01 0.373E+02   0.193E-03 0.752E-04 -.192E-03
   0.116E+04 0.495E+03 0.141E+03   -.116E+04 -.495E+03 -.179E+03   0.376E-03 0.403E-04 0.372E+02   0.311E-03 0.108E-03 -.758E-04
   0.126E+04 0.533E+03 0.141E+03   -.126E+04 -.533E+03 -.179E+03   0.858E-03 0.218E-03 0.372E+02   0.388E-03 0.143E-03 0.290E-03
   0.937E+03 0.394E+03 0.141E+03   -.937E+03 -.394E+03 -.179E+03   -.141E-03 0.369E-04 0.372E+02   0.133E-03 0.605E-04 -.201E-03
   0.105E+04 0.442E+03 0.141E+03   -.105E+04 -.442E+03 -.179E+03   0.249E-03 0.220E-04 0.372E+02   0.227E-03 0.110E-03 -.184E-03
   0.717E+03 0.303E+03 0.141E+03   -.717E+03 -.303E+03 -.179E+03   0.525E-04 0.192E-04 0.372E+02   -.126E-03 -.488E-04 -.301E-03
   0.826E+03 0.350E+03 0.141E+03   -.826E+03 -.350E+03 -.179E+03   0.395E-04 0.116E-04 0.372E+02   -.960E-05 0.756E-05 -.278E-03
   0.496E+03 0.210E+03 0.141E+03   -.496E+03 -.210E+03 -.179E+03   0.518E-04 0.216E-04 0.372E+02   -.250E-03 -.101E-03 -.133E-04
   0.607E+03 0.256E+03 0.141E+03   -.607E+03 -.256E+03 -.179E+03   0.373E-04 0.158E-04 0.372E+02   -.200E-03 -.956E-04 -.167E-03
   0.276E+03 0.116E+03 0.141E+03   -.276E+03 -.116E+03 -.179E+03   0.217E-04 0.182E-04 0.372E+02   -.177E-03 -.859E-04 0.298E-03
   0.386E+03 0.163E+03 0.141E+03   -.386E+03 -.163E+03 -.179E+03   0.580E-04 0.165E-04 0.372E+02   -.235E-03 -.956E-04 0.144E-03
   0.551E+02 0.233E+02 0.141E+03   -.551E+02 -.233E+02 -.179E+03   0.181E-04 -.219E-05 0.372E+02   -.343E-04 -.129E-04 0.464E-03
   0.165E+03 0.698E+02 0.141E+03   -.165E+03 -.698E+02 -.179E+03   0.209E-04 0.857E-05 0.372E+02   -.109E-03 -.490E-04 0.395E-03
   -.156E+04 -.698E+03 0.143E+03   0.156E+04 0.698E+03 -.180E+03   -.120E-01 -.525E-01 0.373E+02   -.268E-03 0.644E-04 -.176E-03
   -.551E+02 -.233E+02 0.141E+03   0.551E+02 0.233E+02 -.179E+03   -.181E-04 0.219E-05 0.372E+02   0.343E-04 0.129E-04 0.464E-03
   -.386E+03 -.163E+03 0.141E+03   0.386E+03 0.163E+03 -.179E+03   -.580E-04 -.165E-04 0.372E+02   0.235E-03 0.956E-04 0.144E-03
   -.276E+03 -.116E+03 0.141E+03   0.276E+03 0.116E+03 -.179E+03   -.217E-04 -.182E-04 0.372E+02   0.177E-03 0.859E-04 0.298E-03
   -.607E+03 -.256E+03 0.141E+03   0.607E+03 0.256E+03 -.179E+03   -.373E-04 -.158E-04 0.372E+02   0.200E-03 0.956E-04 -.167E-03
   -.496E+03 -.210E+03 0.141E+03   0.496E+03 0.210E+03 -.179E+03   -.518E-04 -.216E-04 0.372E+02   0.250E-03 0.101E-03 -.133E-04
   -.717E+03 -.303E+03 0.141E+03   0.717E+03 0.303E+03 -.179E+03   -.525E-04 -.192E-04 0.372E+02   0.126E-03 0.488E-04 -.301E-03
   0.156E+04 0.698E+03 0.143E+03   -.156E+04 -.698E+03 -.180E+03   0.120E-01 0.525E-01 0.373E+02   0.268E-03 -.644E-04 -.176E-03
 -----------------------------------------------------------------------------------------------
   0.384E-07 -.952E-07 -.780E+03   -.500E-11 0.796E-12 -.219E-11   0.173E-16 0.000E+00 0.780E+03   0.315E-07 0.132E-07 0.800E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     21.71123      0.00000      0.06171        -0.005501      0.004809     -0.051675
     51.85096      2.37830      2.18482         0.005501     -0.004809     -0.051675
     49.84164      0.00000      0.06171        -0.002727     -0.001415      0.009421
     29.74849      4.75660      0.06171         0.000164      0.000063     -0.000454
     41.80438      4.75660      0.06171        -0.000246     -0.000108     -0.000514
     33.76712      0.00000      0.06171         0.000068      0.000029     -0.000280
     35.77644      2.37830      2.18482         0.000004      0.000003     -0.000068
     33.76712      4.75660      0.06171         0.000024      0.000008     -0.000121
     35.77644      7.13491      2.18482        -0.000024     -0.000008     -0.000121
     31.75781      2.37830      2.18482         0.000104      0.000042     -0.000383
     47.83233      7.13491      2.18482         0.001778      0.005239     -0.022119
     37.78575      0.00000      0.06171        -0.000004     -0.000003     -0.000068
     39.79507      2.37830      2.18482        -0.000068     -0.000029     -0.000280
     45.82301      0.00000      0.06171        -0.000599     -0.000203     -0.000369
     47.83233      2.37830      2.18482        -0.002950     -0.001357     -0.000346
     37.78575      4.75660      0.06171        -0.000049     -0.000018     -0.000183
     39.79507      7.13491      2.18482        -0.000164     -0.000063     -0.000454
     41.80438      0.00000      0.06171        -0.000104     -0.000042     -0.000383
     43.81370      2.37830      2.18482        -0.000351     -0.000164     -0.000490
     45.82301      4.75660      0.06171        -0.002134     -0.001338     -0.000371
     29.74849      0.00000      0.06171         0.000351      0.000164     -0.000490
     31.75781      7.13491      2.18482         0.000049      0.000018     -0.000183
     25.72986      0.00000      0.06171         0.002950      0.001357     -0.000346
     23.72055      2.37830      2.18482         0.002727      0.001415      0.009421
     19.70192      7.13491      2.18482        -0.000925     -0.002132     -0.020221
     27.73918      7.13491      2.18482         0.000246      0.000108     -0.000514
     25.72986      4.75660      0.06171         0.001339      0.000512     -0.000492
     43.81370      7.13491      2.18482        -0.001339     -0.000512     -0.000492
     23.72055      7.13491      2.18482         0.002134      0.001338     -0.000371
     27.73918      2.37830      2.18482         0.000599      0.000203     -0.000369
     49.84164      4.75660      0.06171         0.000925      0.002132     -0.020221
     21.71123      4.75660      0.06171        -0.001778     -0.005239     -0.022119
     23.72055      7.13491      3.27724         0.000613      0.000388      0.000633
     21.71123      4.75660      1.15413         0.001078     -0.000540      0.018780
     37.78575      0.00000      1.15413        -0.000003     -0.000003      0.000500
     39.79507      2.37830      3.27724        -0.000017     -0.000009      0.000464
     19.70192      7.13491      3.27724         0.001216     -0.000066      0.018373
     23.72055      2.37830      3.27724         0.001495      0.000349     -0.000962
     37.78575      4.75660      1.15413        -0.000007     -0.000001      0.000482
     39.79507      7.13491      3.27724        -0.000043     -0.000015      0.000458
     47.83233      2.37830      3.27724        -0.000866     -0.000341      0.000584
     45.82301      0.00000      1.15413        -0.000190     -0.000056      0.000485
     21.71123      0.00000      1.15413         0.000768      0.000900      0.038256
     49.84164      4.75660      1.15413        -0.001216      0.000066      0.018373
     35.77644      7.13491      3.27724        -0.000004     -0.000002      0.000499
     51.85096      2.37830      3.27724        -0.000768     -0.000900      0.038256
     27.73918      7.13491      3.27724         0.000074      0.000033      0.000445
     49.84164      0.00000      1.15413        -0.001495     -0.000349     -0.000962
     25.72986      4.75660      1.15413         0.000437      0.000194      0.000429
     29.74849      0.00000      1.15413         0.000109      0.000054      0.000470
     31.75781      2.37830      3.27724         0.000027      0.000012      0.000467
     41.80438      4.75660      1.15413        -0.000074     -0.000033      0.000445
     41.80438      0.00000      1.15413        -0.000027     -0.000012      0.000467
     29.74849      4.75660      1.15413         0.000043      0.000015      0.000458
     31.75781      7.13491      3.27724         0.000007      0.000001      0.000482
     27.73918      2.37830      3.27724         0.000190      0.000056      0.000485
     43.81370      7.13491      3.27724        -0.000437     -0.000194      0.000429
     25.72986      0.00000      1.15413         0.000866      0.000341      0.000584
     33.76712      0.00000      1.15413         0.000017      0.000009      0.000464
     35.77644      2.37830      3.27724         0.000003      0.000003      0.000500
     47.83233      7.13491      3.27724        -0.001078      0.000540      0.018780
     45.82301      4.75660      1.15413        -0.000613     -0.000388      0.000633
     33.76712      4.75660      1.15413         0.000004      0.000002      0.000499
     43.81370      2.37830      3.27724        -0.000109     -0.000054      0.000470
     45.82301      4.75660      3.14801        -0.001978     -0.001189      0.000022
     47.83233      2.37830      1.02490        -0.002762     -0.001290     -0.000081
     47.83233      7.13491      1.02490         0.006402      0.010433      0.002781
     49.84164      0.00000      3.14801        -0.003079     -0.001366     -0.007376
     51.85096      2.37830      1.02490         0.015464     -0.004305      0.012409
     45.82301      0.00000      3.14801        -0.000475     -0.000192     -0.000100
     43.81370      7.13491      1.02490        -0.001200     -0.000414     -0.000023
     35.77644      7.13491      1.02490        -0.000033     -0.000012     -0.000374
     43.81370      2.37830      1.02490        -0.000322     -0.000147      0.000006
     21.71123      0.00000      3.14801        -0.015464      0.004305      0.012409
     23.72055      2.37830      1.02490         0.003079      0.001366     -0.007376
     21.71123      4.75660      3.14801        -0.006402     -0.010433      0.002781
     23.72055      7.13491      1.02490         0.001978      0.001189      0.000022
     25.72986      0.00000      3.14801         0.002762      0.001290     -0.000081
     27.73918      2.37830      1.02490         0.000475      0.000192     -0.000100
     25.72986      4.75660      3.14801         0.001200      0.000414     -0.000023
     27.73918      7.13491      1.02490         0.000241      0.000100      0.000062
     29.74849      0.00000      3.14801         0.000322      0.000147      0.000006
     31.75781      2.37830      1.02490         0.000118      0.000047     -0.000099
     29.74849      4.75660      3.14801         0.000149      0.000065     -0.000019
     31.75781      7.13491      1.02490         0.000045      0.000027     -0.000293
     33.76712      0.00000      3.14801         0.000094      0.000032     -0.000180
     35.77644      2.37830      1.02490         0.000021     -0.000001     -0.000415
     33.76712      4.75660      3.14801         0.000033      0.000012     -0.000374
     49.84164      4.75660      3.14801         0.005819      0.007793      0.001983
     37.78575      0.00000      3.14801        -0.000021      0.000001     -0.000415
     39.79507      2.37830      1.02490        -0.000094     -0.000032     -0.000180
     37.78575      4.75660      3.14801        -0.000045     -0.000027     -0.000293
     39.79507      7.13491      1.02490        -0.000149     -0.000065     -0.000019
     41.80438      0.00000      3.14801        -0.000118     -0.000047     -0.000099
     41.80438      4.75660      3.14801        -0.000241     -0.000100      0.000062
     19.70192      7.13491      1.02490        -0.005819     -0.007793      0.001983
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.004021


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -646.03404953 eV

  energy  without entropy=     -646.03404953  energy(sigma->0) =     -646.03404953
 


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


    POTLOK:  cpu time      1.3126: real time      1.3193


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


 writing wavefunctions
     LOOP+:  cpu time  14673.6958: real time  14795.4019
    4ORBIT:  cpu time      0.0000: real time      0.0000

 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):    14777.466
                            User time (sec):    14591.133
                          System time (sec):      186.333
                         Elapsed time (sec):    14900.646
  
                   Maximum memory used (kb):     1384632.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2478261
                          Major page faults:          119
                 Voluntary context switches:         1376
