 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  21:10:04
 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  0.000  0.271  0.015-  43 1.09  74 1.16
   2  0.250  0.701  0.515-  46 1.09  69 1.16
   3  0.000  0.660  0.015-  48 1.09  68 1.16
   4  0.500  0.410  0.015-  54 1.09  84 1.16
   5  0.500  0.576  0.015-  52 1.09  95 1.16
   6  0.000  0.438  0.015-  59 1.09  86 1.16
   7  0.250  0.479  0.515-  60 1.09  87 1.16
   8  0.500  0.465  0.015-  63 1.09  88 1.16
   9  0.750  0.507  0.515-  45 1.09  72 1.16
  10  0.250  0.424  0.515-  51 1.09  83 1.16
  11  0.750  0.673  0.515-  61 1.09  67 1.16
  12  0.000  0.493  0.015-  35 1.09  90 1.16
  13  0.250  0.535  0.515-  36 1.09  91 1.16
  14  0.000  0.604  0.015-  42 1.09  70 1.16
  15  0.250  0.646  0.515-  41 1.09  66 1.16
  16  0.500  0.521  0.015-  39 1.09  92 1.16
  17  0.750  0.562  0.515-  40 1.09  93 1.16
  18  0.000  0.549  0.015-  53 1.09  94 1.16
  19  0.250  0.590  0.515-  64 1.09  73 1.16
  20  0.500  0.632  0.015-  62 1.09  65 1.16
  21  0.000  0.382  0.015-  50 1.09  82 1.16
  22  0.750  0.451  0.515-  55 1.09  85 1.16
  23  0.000  0.327  0.015-  58 1.09  78 1.16
  24  0.250  0.313  0.515-  38 1.09  75 1.16
  25  0.750  0.285  0.515-  37 1.09  96 1.16
  26  0.750  0.396  0.515-  47 1.09  81 1.16
  27  0.500  0.354  0.015-  49 1.09  80 1.16
  28  0.750  0.618  0.515-  57 1.09  71 1.16
  29  0.750  0.340  0.515-  33 1.09  77 1.16
  30  0.250  0.368  0.515-  56 1.09  79 1.16
  31  0.500  0.687  0.015-  44 1.09  89 1.16
  32  0.500  0.299  0.015-  34 1.09  76 1.16
  33  0.750  0.340  0.772-  29 1.09
  34  0.500  0.299  0.272-  32 1.09
  35  0.000  0.493  0.272-  12 1.09
  36  0.250  0.535  0.772-  13 1.09
  37  0.750  0.285  0.772-  25 1.09
  38  0.250  0.313  0.772-  24 1.09
  39  0.500  0.521  0.272-  16 1.09
  40  0.750  0.562  0.772-  17 1.09
  41  0.250  0.646  0.772-  15 1.09
  42  0.000  0.604  0.272-  14 1.09
  43  0.000  0.271  0.272-   1 1.09
  44  0.500  0.687  0.272-  31 1.09
  45  0.750  0.507  0.772-   9 1.09
  46  0.250  0.701  0.772-   2 1.09
  47  0.750  0.396  0.772-  26 1.09
  48  0.000  0.660  0.272-   3 1.09
  49  0.500  0.354  0.272-  27 1.09
  50  0.000  0.382  0.272-  21 1.09
  51  0.250  0.424  0.772-  10 1.09
  52  0.500  0.576  0.272-   5 1.09
  53  0.000  0.549  0.272-  18 1.09
  54  0.500  0.410  0.272-   4 1.09
  55  0.750  0.451  0.772-  22 1.09
  56  0.250  0.368  0.772-  30 1.09
  57  0.750  0.618  0.772-  28 1.09
  58  0.000  0.327  0.272-  23 1.09
  59  0.000  0.438  0.272-   6 1.09
  60  0.250  0.479  0.772-   7 1.09
  61  0.750  0.673  0.772-  11 1.09
  62  0.500  0.632  0.272-  20 1.09
  63  0.500  0.465  0.272-   8 1.09
  64  0.250  0.590  0.772-  19 1.09
  65  0.500  0.632  0.741-  20 1.16
  66  0.250  0.646  0.241-  15 1.16
  67  0.750  0.673  0.241-  11 1.16
  68  0.000  0.660  0.741-   3 1.16
  69  0.250  0.701  0.241-   2 1.16
  70  0.000  0.604  0.741-  14 1.16
  71  0.750  0.618  0.241-  28 1.16
  72  0.750  0.507  0.241-   9 1.16
  73  0.250  0.590  0.241-  19 1.16
  74  0.000  0.271  0.741-   1 1.16
  75  0.250  0.313  0.241-  24 1.16
  76  0.500  0.299  0.741-  32 1.16
  77  0.750  0.340  0.241-  29 1.16
  78  0.000  0.327  0.741-  23 1.16
  79  0.250  0.368  0.241-  30 1.16
  80  0.500  0.354  0.741-  27 1.16
  81  0.750  0.396  0.241-  26 1.16
  82  0.000  0.382  0.741-  21 1.16
  83  0.250  0.424  0.241-  10 1.16
  84  0.500  0.410  0.741-   4 1.16
  85  0.750  0.451  0.241-  22 1.16
  86  0.000  0.438  0.741-   6 1.16
  87  0.250  0.479  0.241-   7 1.16
  88  0.500  0.465  0.741-   8 1.16
  89  0.500  0.687  0.741-  31 1.16
  90  0.000  0.493  0.741-  12 1.16
  91  0.250  0.535  0.241-  13 1.16
  92  0.500  0.521  0.741-  16 1.16
  93  0.750  0.562  0.241-  17 1.16
  94  0.000  0.549  0.741-  18 1.16
  95  0.500  0.576  0.741-   5 1.16
  96  0.750  0.285  0.241-  25 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.3393167275
 B/A-ratio  =     0.4546609944
 C/A-ratio  =     7.9056647220
 COS(beta)  =    -0.0411397604
  
  Lattice vectors:
  
 A1 = (   9.3393167275,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,   4.2462230307)
 A3 = (  -3.0374927764, -73.7709994585,   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 :    2925.5234

  direct lattice vectors                    reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -43.659090861 73.770999458  0.000000000     0.000000000  0.013555462  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     9.339316727 85.722089195  4.246223031     0.124420510  0.013555462  0.235503409

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.271109245  0.014532289
     0.250000000  0.701146421  0.514532289
     1.000000000  0.659529920  0.014532289
     0.500000000  0.409830915  0.014532289
     0.500000000  0.576296918  0.014532289
     1.000000000  0.437575249  0.014532289
     0.250000000  0.479191750  0.514532289
     0.500000000  0.465319583  0.014532289
     0.750000000  0.506936083  0.514532289
     0.250000000  0.423703082  0.514532289
     0.750000000  0.673402087  0.514532289
     1.000000000  0.493063917  0.014532289
     0.250000000  0.534680417  0.514532289
     1.000000000  0.604041252  0.014532289
     0.250000000  0.645657753  0.514532289
     0.500000000  0.520808250  0.014532289
     0.750000000  0.562424751  0.514532289
     1.000000000  0.548552584  0.014532289
     0.250000000  0.590169085  0.514532289
     0.500000000  0.631785586  0.014532289
     1.000000000  0.382086581  0.014532289
     0.750000000  0.451447416  0.514532289
     1.000000000  0.326597913  0.014532289
     0.250000000  0.312725746  0.514532289
     0.750000000  0.284981412  0.514532289
     0.750000000  0.395958748  0.514532289
     0.500000000  0.354342247  0.014532289
     0.750000000  0.617913419  0.514532289
     0.750000000  0.340470080  0.514532289
     0.250000000  0.368214414  0.514532289
     0.500000000  0.687274254  0.014532289
     0.500000000  0.298853579  0.014532289
     0.750000000  0.340470080  0.771801134
     0.500000000  0.298853579  0.271801134
     1.000000000  0.493063917  0.271801134
     0.250000000  0.534680417  0.771801134
     0.750000000  0.284981412  0.771801134
     0.250000000  0.312725746  0.771801134
     0.500000000  0.520808250  0.271801134
     0.750000000  0.562424751  0.771801134
     0.250000000  0.645657753  0.771801134
     1.000000000  0.604041252  0.271801134
     1.000000000  0.271109245  0.271801134
     0.500000000  0.687274254  0.271801134
     0.750000000  0.506936083  0.771801134
     0.250000000  0.701146421  0.771801134
     0.750000000  0.395958748  0.771801134
     1.000000000  0.659529920  0.271801134
     0.500000000  0.354342247  0.271801134
     1.000000000  0.382086581  0.271801134
     0.250000000  0.423703082  0.771801134
     0.500000000  0.576296918  0.271801134
     1.000000000  0.548552584  0.271801134
     0.500000000  0.409830915  0.271801134
     0.750000000  0.451447416  0.771801134
     0.250000000  0.368214414  0.771801134
     0.750000000  0.617913419  0.771801134
     1.000000000  0.326597913  0.271801134
     1.000000000  0.437575249  0.271801134
     0.250000000  0.479191750  0.771801134
     0.750000000  0.673402087  0.771801134
     0.500000000  0.631785586  0.271801134
     0.500000000  0.465319583  0.271801134
     0.250000000  0.590169085  0.771801134
     0.500000000  0.631785586  0.741366530
     0.250000000  0.645657753  0.241366530
     0.750000000  0.673402087  0.241366530
     1.000000000  0.659529920  0.741366530
     0.250000000  0.701146421  0.241366530
     1.000000000  0.604041252  0.741366530
     0.750000000  0.617913419  0.241366530
     0.750000000  0.506936083  0.241366530
     0.250000000  0.590169085  0.241366530
     1.000000000  0.271109245  0.741366530
     0.250000000  0.312725746  0.241366530
     0.500000000  0.298853579  0.741366530
     0.750000000  0.340470080  0.241366530
     1.000000000  0.326597913  0.741366530
     0.250000000  0.368214414  0.241366530
     0.500000000  0.354342247  0.741366530
     0.750000000  0.395958748  0.241366530
     1.000000000  0.382086581  0.741366530
     0.250000000  0.423703082  0.241366530
     0.500000000  0.409830915  0.741366530
     0.750000000  0.451447416  0.241366530
     1.000000000  0.437575249  0.741366530
     0.250000000  0.479191750  0.241366530
     0.500000000  0.465319583  0.741366530
     0.500000000  0.687274254  0.741366530
     1.000000000  0.493063917  0.741366530
     0.250000000  0.534680417  0.241366530
     0.500000000  0.520808250  0.741366530
     0.750000000  0.562424751  0.241366530
     1.000000000  0.548552584  0.741366530
     0.500000000  0.576296918  0.741366530
     0.750000000  0.284981412  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:    5    1    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.021414843  0.012673714  0.000000000     0.200000000 -0.000000000  0.000000000
     0.000000000  0.013555462  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.024884102  0.013555462  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
  0.200000 -0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.200000 -0.000000  0.200000      4.000000
  0.400000  0.000000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.200000 -0.000000  0.400000      4.000000
  0.400000  0.000000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.021415  0.012674  0.000000      2.000000
  0.042830  0.025347  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.021415  0.012674  0.047101      4.000000
  0.042830  0.025347  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.021415  0.012674  0.094201      4.000000
  0.042830  0.025347  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=  14444
   dimension x,y,z NGX =    96 NGY =  840 NGZ =   42
   dimension x,y,z NGXF=   192 NGYF= 1680 NGZF=   84
   support grid    NGXF=   192 NGYF= 1680 NGZF=   84
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  17.09, 16.29, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.18, 32.58, 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.  22.85209.69 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=  -0.199E-26a.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.               =      30.47       205.65
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.782931  1.479526  8.340118  0.612981
  Thomas-Fermi vector in A             =   1.886756
 
 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 :     2925.52
      direct lattice vectors                 reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -43.659090861 73.770999458  0.000000000     0.000000000  0.013555462  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     9.339316727 85.722089195  4.246223031     0.124420510  0.013555462  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2925.52
      direct lattice vectors                 reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -43.659090861 73.770999458  0.000000000     0.000000000  0.013555462  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
   0.02141484  0.01267371  0.00000000       0.080
   0.04282969  0.02534743  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.02141484  0.01267371  0.04710068       0.160
   0.04282969  0.02534743  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.02141484  0.01267371  0.09420136       0.160
   0.04282969  0.02534743  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
   0.20000000 -0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.20000000 -0.00000000  0.20000000       0.160
   0.40000000  0.00000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.20000000 -0.00000000  0.40000000       0.160
   0.40000000  0.00000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.27110925  0.01453229
   0.25000000  0.70114642  0.51453229
   0.00000000  0.65952992  0.01453229
   0.50000000  0.40983091  0.01453229
   0.50000000  0.57629692  0.01453229
   0.00000000  0.43757525  0.01453229
   0.25000000  0.47919175  0.51453229
   0.50000000  0.46531958  0.01453229
   0.75000000  0.50693608  0.51453229
   0.25000000  0.42370308  0.51453229
   0.75000000  0.67340209  0.51453229
   0.00000000  0.49306392  0.01453229
   0.25000000  0.53468042  0.51453229
   0.00000000  0.60404125  0.01453229
   0.25000000  0.64565775  0.51453229
   0.50000000  0.52080825  0.01453229
   0.75000000  0.56242475  0.51453229
   0.00000000  0.54855258  0.01453229
   0.25000000  0.59016909  0.51453229
   0.50000000  0.63178559  0.01453229
   0.00000000  0.38208658  0.01453229
   0.75000000  0.45144742  0.51453229
   0.00000000  0.32659791  0.01453229
   0.25000000  0.31272575  0.51453229
   0.75000000  0.28498141  0.51453229
   0.75000000  0.39595875  0.51453229
   0.50000000  0.35434225  0.01453229
   0.75000000  0.61791342  0.51453229
   0.75000000  0.34047008  0.51453229
   0.25000000  0.36821441  0.51453229
   0.50000000  0.68727425  0.01453229
   0.50000000  0.29885358  0.01453229
   0.75000000  0.34047008  0.77180113
   0.50000000  0.29885358  0.27180113
   0.00000000  0.49306392  0.27180113
   0.25000000  0.53468042  0.77180113
   0.75000000  0.28498141  0.77180113
   0.25000000  0.31272575  0.77180113
   0.50000000  0.52080825  0.27180113
   0.75000000  0.56242475  0.77180113
   0.25000000  0.64565775  0.77180113
   0.00000000  0.60404125  0.27180113
   0.00000000  0.27110925  0.27180113
   0.50000000  0.68727425  0.27180113
   0.75000000  0.50693608  0.77180113
   0.25000000  0.70114642  0.77180113
   0.75000000  0.39595875  0.77180113
   0.00000000  0.65952992  0.27180113
   0.50000000  0.35434225  0.27180113
   0.00000000  0.38208658  0.27180113
   0.25000000  0.42370308  0.77180113
   0.50000000  0.57629692  0.27180113
   0.00000000  0.54855258  0.27180113
   0.50000000  0.40983091  0.27180113
   0.75000000  0.45144742  0.77180113
   0.25000000  0.36821441  0.77180113
   0.75000000  0.61791342  0.77180113
   0.00000000  0.32659791  0.27180113
   0.00000000  0.43757525  0.27180113
   0.25000000  0.47919175  0.77180113
   0.75000000  0.67340209  0.77180113
   0.50000000  0.63178559  0.27180113
   0.50000000  0.46531958  0.27180113
   0.25000000  0.59016909  0.77180113
   0.50000000  0.63178559  0.74136653
   0.25000000  0.64565775  0.24136653
   0.75000000  0.67340209  0.24136653
   0.00000000  0.65952992  0.74136653
   0.25000000  0.70114642  0.24136653
   0.00000000  0.60404125  0.74136653
   0.75000000  0.61791342  0.24136653
   0.75000000  0.50693608  0.24136653
   0.25000000  0.59016909  0.24136653
   0.00000000  0.27110925  0.74136653
   0.25000000  0.31272575  0.24136653
   0.50000000  0.29885358  0.74136653
   0.75000000  0.34047008  0.24136653
   0.00000000  0.32659791  0.74136653
   0.25000000  0.36821441  0.24136653
   0.50000000  0.35434225  0.74136653
   0.75000000  0.39595875  0.24136653
   0.00000000  0.38208658  0.74136653
   0.25000000  0.42370308  0.24136653
   0.50000000  0.40983091  0.74136653
   0.75000000  0.45144742  0.24136653
   0.00000000  0.43757525  0.74136653
   0.25000000  0.47919175  0.24136653
   0.50000000  0.46531958  0.74136653
   0.50000000  0.68727425  0.74136653
   0.00000000  0.49306392  0.74136653
   0.25000000  0.53468042  0.24136653
   0.50000000  0.52080825  0.74136653
   0.75000000  0.56242475  0.24136653
   0.00000000  0.54855258  0.74136653
   0.50000000  0.57629692  0.74136653
   0.75000000  0.28498141  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
 -11.83638318 20.00000000  0.06170734
 -28.27658610 51.72427222  2.18481886
 -28.79447670 48.65418136  0.06170734
 -13.22318679 30.23363620  0.06170734
 -20.49094115 42.51399964  0.06170734
 -19.10413754 32.28036344  0.06170734
 -18.58624695 35.35045430  2.18481886
 -15.64577157 34.32709068  0.06170734
 -15.12788098 37.39718154  2.18481886
 -16.16366217 31.25699982  2.18481886
 -22.39563535 49.67754498  2.18481886
 -21.52672233 36.37381792  0.06170734
 -21.00883174 39.44390878  2.18481886
 -26.37189191 44.56072688  0.06170734
 -25.85400132 47.63081774  2.18481886
 -18.06835636 38.42054516  0.06170734
 -17.55046577 41.49063602  2.18481886
 -23.94930712 40.46727240  0.06170734
 -23.43141653 43.53736326  2.18481886
 -22.91352594 46.60745412  0.06170734
 -16.68155276 28.18690896  0.06170734
 -12.70529620 33.30372706  2.18481886
 -14.25896797 24.09345448  0.06170734
 -11.31849259 23.07009086  2.18481886
  -5.43754183 21.02336362  2.18481886
 -10.28271141 29.21027258  2.18481886
 -10.80060200 26.14018172  0.06170734
 -19.97305056 45.58409050  2.18481886
  -7.86012662 25.11681810  2.18481886
 -13.74107738 27.16354534  2.18481886
 -25.33611073 50.70090860  0.06170734
  -8.37801721 22.04672724  0.06170734
  -7.86012662 25.11681810  3.27723975
  -8.37801721 22.04672724  1.15412824
 -21.52672233 36.37381792  1.15412824
 -21.00883174 39.44390878  3.27723975
  -5.43754183 21.02336362  3.27723975
 -11.31849259 23.07009086  3.27723975
 -18.06835636 38.42054516  1.15412824
 -17.55046577 41.49063602  3.27723975
 -25.85400132 47.63081774  3.27723975
 -26.37189191 44.56072688  1.15412824
 -11.83638318 20.00000000  1.15412824
 -25.33611073 50.70090860  1.15412824
 -15.12788098 37.39718154  3.27723975
 -28.27658610 51.72427222  3.27723975
 -10.28271141 29.21027258  3.27723975
 -28.79447670 48.65418136  1.15412824
 -10.80060200 26.14018172  1.15412824
 -16.68155276 28.18690896  1.15412824
 -16.16366217 31.25699982  3.27723975
 -20.49094115 42.51399964  1.15412824
 -23.94930712 40.46727240  1.15412824
 -13.22318679 30.23363620  1.15412824
 -12.70529620 33.30372706  3.27723975
 -13.74107738 27.16354534  3.27723975
 -19.97305056 45.58409050  3.27723975
 -14.25896797 24.09345448  1.15412824
 -19.10413754 32.28036344  1.15412824
 -18.58624695 35.35045430  3.27723975
 -22.39563535 49.67754498  3.27723975
 -22.91352594 46.60745412  1.15412824
 -15.64577157 34.32709068  1.15412824
 -23.43141653 43.53736326  3.27723975
 -22.91352594 46.60745412  3.14800763
 -25.85400132 47.63081774  1.02489612
 -22.39563535 49.67754498  1.02489612
 -28.79447670 48.65418136  3.14800763
 -28.27658610 51.72427222  1.02489612
 -26.37189191 44.56072688  3.14800763
 -19.97305056 45.58409050  1.02489612
 -15.12788098 37.39718154  1.02489612
 -23.43141653 43.53736326  1.02489612
 -11.83638318 20.00000000  3.14800763
 -11.31849259 23.07009086  1.02489612
  -8.37801721 22.04672724  3.14800763
  -7.86012662 25.11681810  1.02489612
 -14.25896797 24.09345448  3.14800763
 -13.74107738 27.16354534  1.02489612
 -10.80060200 26.14018172  3.14800763
 -10.28271141 29.21027258  1.02489612
 -16.68155276 28.18690896  3.14800763
 -16.16366217 31.25699982  1.02489612
 -13.22318679 30.23363620  3.14800763
 -12.70529620 33.30372706  1.02489612
 -19.10413754 32.28036344  3.14800763
 -18.58624695 35.35045430  1.02489612
 -15.64577157 34.32709068  3.14800763
 -25.33611073 50.70090860  3.14800763
 -21.52672233 36.37381792  3.14800763
 -21.00883174 39.44390878  1.02489612
 -18.06835636 38.42054516  3.14800763
 -17.55046577 41.49063602  1.02489612
 -23.94930712 40.46727240  3.14800763
 -20.49094115 42.51399964  3.14800763
  -5.43754183 21.02336362  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  179457
 k-point   2 :   0.2000-0.0000 0.0000  plane waves:  179549
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  179592
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  179411
 k-point   5 :   0.2000-0.0000 0.2000  plane waves:  179443
 k-point   6 :   0.4000 0.0000 0.2000  plane waves:  179431
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  179182
 k-point   8 :   0.2000-0.0000 0.4000  plane waves:  179160
 k-point   9 :   0.4000 0.0000 0.4000  plane waves:  179196

 maximum and minimum number of plane-waves per node :     45007    44773

 maximum number of plane-waves:    179592
 maximum index in each direction: 
   IXMAX=   22   IYMAX=  209   IZMAX=   10
   IXMIN=  -23   IYMIN= -209   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   747712. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     146331. kBytes
   fftplans  :      83362. kBytes
   grid      :     144506. kBytes
   one-center:         73. kBytes
   wavefun   :     343440. kBytes
 
     INWAV:  cpu time     16.1417: real time     16.2245
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY =419   NGZ = 21
  (NGX  =192   NGY  =***   NGZ  = 84)
  gives a total of 395955 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          749 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.124
 Maximum number of real-space cells 5x 1x 8
 Maximum number of reciprocal cells 2x14x 1

    FEWALD:  cpu time      0.0042: real time      0.0042


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




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


    POTLOK:  cpu time      1.2134: real time      1.2211
    SETDIJ:  cpu time      0.0141: real time      0.0141
     EDDAV:  cpu time    206.9399: real time    208.8180
       DOS:  cpu time      0.0060: real time      0.0061
    CHARGE:  cpu time      6.5936: real time      6.6414
    MIXING:  cpu time      0.0459: real time      0.0468
    --------------------------------------------
      LOOP:  cpu time    214.8129: real time    216.7475

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) :-0.6979361E+03  (-0.2238957E+02)
 number of electron     319.9999999 magnetization 
 augmentation part       10.9162409 magnetization 

 Broyden mixing:
  rms(total) = 0.47002E+01    rms(broyden)= 0.47002E+01
  rms(prec ) = 0.47243E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -448097.62708546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1083.90007749
  PAW double counting   =     10098.84177370   -10155.45833960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4636.68998504
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -697.93607310 eV

  energy without entropy =     -697.93607310  energy(sigma->0) =     -697.93607310


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




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


    POTLOK:  cpu time      1.2225: real time      1.2302
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time    205.3051: real time    207.1378
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.6194: real time      6.6687
    MIXING:  cpu time      0.0450: real time      0.0453
    --------------------------------------------
      LOOP:  cpu time    213.2114: real time    215.1015

 eigenvalue-minimisations  :  4180
 total energy-change (2. order) : 0.4843971E+02  (-0.9641677E+01)
 number of electron     319.9999999 magnetization 
 augmentation part        9.9216271 magnetization 

 Broyden mixing:
  rms(total) = 0.25609E+01    rms(broyden)= 0.25609E+01
  rms(prec ) = 0.25691E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4648
  1.4648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -448604.83332475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1117.02644157
  PAW double counting   =     16015.19545155   -16078.01838827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4107.96403125
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -649.49636534 eV

  energy without entropy =     -649.49636534  energy(sigma->0) =     -649.49636534


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




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


    POTLOK:  cpu time      1.2258: real time      1.2339
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time    208.7558: real time    210.6218
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      6.5900: real time      6.6405
    MIXING:  cpu time      0.0450: real time      0.0452
    --------------------------------------------
      LOOP:  cpu time    216.6327: real time    218.5575

 eigenvalue-minimisations  :  4276
 total energy-change (2. order) : 0.9369288E+01  (-0.3169469E+01)
 number of electron     319.9999999 magnetization 
 augmentation part        9.8053217 magnetization 

 Broyden mixing:
  rms(total) = 0.11227E+01    rms(broyden)= 0.11227E+01
  rms(prec ) = 0.11245E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5337
  1.0023  2.0651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -448871.55922406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1135.17165636
  PAW double counting   =     23036.14234778   -23102.58101227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3846.39833146
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.12707782 eV

  energy without entropy =     -640.12707782  energy(sigma->0) =     -640.12707782


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




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


    POTLOK:  cpu time      1.2298: real time      1.2373
    SETDIJ:  cpu time      0.0146: real time      0.0146
     EDDAV:  cpu time    219.4954: real time    221.6627
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5909: real time      6.6411
    MIXING:  cpu time      0.0464: real time      0.0467
    --------------------------------------------
      LOOP:  cpu time    227.3775: real time    229.6029

 eigenvalue-minimisations  :  4568
 total energy-change (2. order) : 0.2438167E+00  (-0.4339004E+00)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4728805 magnetization 

 Broyden mixing:
  rms(total) = 0.34272E+00    rms(broyden)= 0.34271E+00
  rms(prec ) = 0.34370E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4783
  2.1234  0.9030  1.4085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -448957.77882983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51542784
  PAW double counting   =     27728.15384525   -27795.79379443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3765.07739576
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.88326110 eV

  energy without entropy =     -639.88326110  energy(sigma->0) =     -639.88326110


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




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


    POTLOK:  cpu time      1.2333: real time      1.2425
    SETDIJ:  cpu time      0.2935: real time      0.2990
     EDDAV:  cpu time    214.7225: real time    216.6672
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      6.6215: real time      6.6690
    MIXING:  cpu time      0.0463: real time      0.0465
    --------------------------------------------
      LOOP:  cpu time    222.9188: real time    224.9260

 eigenvalue-minimisations  :  4432
 total energy-change (2. order) : 0.7406458E-01  (-0.4490514E-01)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4559564 magnetization 

 Broyden mixing:
  rms(total) = 0.10587E+00    rms(broyden)= 0.10587E+00
  rms(prec ) = 0.10651E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4915
  2.2890  1.0424  1.0424  1.5923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -448944.61706023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.79474011
  PAW double counting   =     28671.57441355   -28738.64294258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3778.01583319
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80919652 eV

  energy without entropy =     -639.80919652  energy(sigma->0) =     -639.80919652


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




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


    POTLOK:  cpu time      1.2351: real time      1.2428
    SETDIJ:  cpu time      0.0094: real time      0.0094
     EDDAV:  cpu time    239.2227: real time    241.3471
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.6116: real time      6.6595
    MIXING:  cpu time      0.0472: real time      0.0475
    --------------------------------------------
      LOOP:  cpu time    247.1265: real time    249.3069

 eigenvalue-minimisations  :  5048
 total energy-change (2. order) :-0.4371912E-02  (-0.5284674E-02)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4870963 magnetization 

 Broyden mixing:
  rms(total) = 0.42341E-01    rms(broyden)= 0.42341E-01
  rms(prec ) = 0.43247E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4342
  2.2435  1.5825  1.5825  0.8813  0.8813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -448948.28278004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.94123214
  PAW double counting   =     28983.29387242   -29050.12440490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3774.73897387
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81356843 eV

  energy without entropy =     -639.81356843  energy(sigma->0) =     -639.81356843


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




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


    POTLOK:  cpu time      1.2353: real time      1.2427
    SETDIJ:  cpu time      0.0143: real time      0.0144
     EDDAV:  cpu time    229.7748: real time    231.8604
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      6.5779: real time      6.6270
    MIXING:  cpu time      0.0469: real time      0.0490
    --------------------------------------------
      LOOP:  cpu time    237.6516: real time    239.7957

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.2090167E-03  (-0.4377551E-03)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4800854 magnetization 

 Broyden mixing:
  rms(total) = 0.22398E-01    rms(broyden)= 0.22398E-01
  rms(prec ) = 0.23788E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5747
  2.6703  2.3103  1.4527  0.9345  0.9345  1.1459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -448954.44752326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.15254473
  PAW double counting   =     28932.57409879   -28999.36641198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3768.82355352
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81335942 eV

  energy without entropy =     -639.81335942  energy(sigma->0) =     -639.81335942


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




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


    POTLOK:  cpu time      1.2368: real time      1.2461
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time    224.5606: real time    226.5823
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5524: real time      6.6096
    MIXING:  cpu time      0.0482: real time      0.0485
    --------------------------------------------
      LOOP:  cpu time    232.4093: real time    234.4978

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) : 0.1031350E-02  (-0.1845268E-03)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4784217 magnetization 

 Broyden mixing:
  rms(total) = 0.58016E-02    rms(broyden)= 0.58016E-02
  rms(prec ) = 0.92876E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5120
  2.6565  2.3171  1.4331  1.4331  0.9301  0.9301  0.8839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -448961.88056654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.29020959
  PAW double counting   =     28915.76870385   -28982.48216762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3761.60599317
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81232807 eV

  energy without entropy =     -639.81232807  energy(sigma->0) =     -639.81232807


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




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


    POTLOK:  cpu time      1.2416: real time      1.2498
    SETDIJ:  cpu time      0.0098: real time      0.0098
     EDDAV:  cpu time    230.1150: real time    232.1680
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5852: real time      6.6332
    MIXING:  cpu time      0.0488: real time      0.0492
    --------------------------------------------
      LOOP:  cpu time    238.0009: real time    240.1107

 eigenvalue-minimisations  :  4832
 total energy-change (2. order) : 0.6000799E-03  (-0.6085379E-04)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4791639 magnetization 

 Broyden mixing:
  rms(total) = 0.51798E-02    rms(broyden)= 0.51798E-02
  rms(prec ) = 0.86801E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4451
  2.6767  2.3821  1.5592  1.5592  0.9250  0.9250  0.8967  0.6369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -448964.85690294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.29453108
  PAW double counting   =     28913.99084297   -28980.70832529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3758.62935962
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81172799 eV

  energy without entropy =     -639.81172799  energy(sigma->0) =     -639.81172799


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




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


    POTLOK:  cpu time      1.2417: real time      1.2499
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time    247.0093: real time    249.1987
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5668: real time      6.6247
    MIXING:  cpu time      0.0508: real time      0.0511
    --------------------------------------------
      LOOP:  cpu time    254.8775: real time    257.1334

 eigenvalue-minimisations  :  5264
 total energy-change (2. order) : 0.9847914E-03  (-0.1257918E-04)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4792732 magnetization 

 Broyden mixing:
  rms(total) = 0.39204E-02    rms(broyden)= 0.39204E-02
  rms(prec ) = 0.76838E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6384
  3.6125  2.5772  2.2693  1.3600  1.3600  0.9491  0.9491  0.8341  0.8341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -448969.62310544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.31417976
  PAW double counting   =     28904.34740602   -28971.07031275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3753.87639660
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.81074320 eV

  energy without entropy =     -639.81074320  energy(sigma->0) =     -639.81074320


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




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


    POTLOK:  cpu time      1.2440: real time      1.2516
    SETDIJ:  cpu time      0.0096: real time      0.0097
     EDDAV:  cpu time    228.4770: real time    230.5425
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5844: real time      6.6360
    MIXING:  cpu time      0.0520: real time      0.0525
    --------------------------------------------
      LOOP:  cpu time    236.3676: real time    238.4928

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.2470296E-02  (-0.1009602E-03)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4788640 magnetization 

 Broyden mixing:
  rms(total) = 0.42952E-02    rms(broyden)= 0.42952E-02
  rms(prec ) = 0.71420E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6519
  4.1785  2.5863  2.3122  1.4836  1.4836  0.9252  0.9252  0.8798  0.8725  0.8725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -448983.41878708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.36945172
  PAW double counting   =     28894.36581988   -28961.10307114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3740.11917208
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80827290 eV

  energy without entropy =     -639.80827290  energy(sigma->0) =     -639.80827290


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




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


    POTLOK:  cpu time      1.2465: real time      1.2542
    SETDIJ:  cpu time      0.0101: real time      0.0101
     EDDAV:  cpu time    230.5332: real time    233.0371
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      6.6026: real time      6.6540
    MIXING:  cpu time      0.0529: real time      0.0532
    --------------------------------------------
      LOOP:  cpu time    238.4461: real time    241.0093

 eigenvalue-minimisations  :  4856
 total energy-change (2. order) : 0.1493524E-02  (-0.1215263E-03)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4782185 magnetization 

 Broyden mixing:
  rms(total) = 0.32286E-02    rms(broyden)= 0.32286E-02
  rms(prec ) = 0.60344E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7816
  5.6290  2.6359  2.3401  1.7559  1.5191  1.0828  1.0828  0.9348  0.9348  0.8410
  0.8410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -448993.00815756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.37952909
  PAW double counting   =     28898.62583568   -28965.36095098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3730.54052143
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80677938 eV

  energy without entropy =     -639.80677938  energy(sigma->0) =     -639.80677938


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




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


    POTLOK:  cpu time      1.2440: real time      1.2514
    SETDIJ:  cpu time      0.0093: real time      0.0094
     EDDAV:  cpu time    233.7913: real time    235.8875
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5701: real time      6.6241
    MIXING:  cpu time      0.0547: real time      0.0553
    --------------------------------------------
      LOOP:  cpu time    241.6699: real time    243.8281

 eigenvalue-minimisations  :  4952
 total energy-change (2. order) : 0.1821511E-02  (-0.6391974E-04)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4784246 magnetization 

 Broyden mixing:
  rms(total) = 0.23546E-02    rms(broyden)= 0.23545E-02
  rms(prec ) = 0.51029E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0304
  7.8255  3.2043  2.5264  2.1472  1.5144  1.2831  1.1554  0.9711  0.9711  1.0429
  0.8616  0.8616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449004.29721588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.37081648
  PAW double counting   =     28903.31810573   -28970.04527570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3719.24887430
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80495787 eV

  energy without entropy =     -639.80495787  energy(sigma->0) =     -639.80495787


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




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


    POTLOK:  cpu time      1.2452: real time      1.2544
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time    236.1296: real time    238.2612
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5743: real time      6.6229
    MIXING:  cpu time      0.0563: real time      0.0566
    --------------------------------------------
      LOOP:  cpu time    244.0139: real time    246.2037

 eigenvalue-minimisations  :  5000
 total energy-change (2. order) : 0.1098967E-02  (-0.6294291E-04)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4784972 magnetization 

 Broyden mixing:
  rms(total) = 0.28324E-02    rms(broyden)= 0.28324E-02
  rms(prec ) = 0.48925E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1212
  9.5127  3.4022  2.5414  2.1238  1.8582  1.3611  1.1589  1.1589  0.9636  0.9636
  0.9577  0.7870  0.7870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449016.25192487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.36660644
  PAW double counting   =     28909.80738622   -28976.52841356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3707.29499894
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80385890 eV

  energy without entropy =     -639.80385890  energy(sigma->0) =     -639.80385890


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




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


    POTLOK:  cpu time      1.2431: real time      1.2508
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    230.3736: real time    232.4337
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5983: real time      6.6516
    MIXING:  cpu time      0.0583: real time      0.0587
    --------------------------------------------
      LOOP:  cpu time    238.2827: real time    240.4042

 eigenvalue-minimisations  :  4856
 total energy-change (2. order) : 0.5133735E-03  (-0.4797686E-04)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4780667 magnetization 

 Broyden mixing:
  rms(total) = 0.22038E-02    rms(broyden)= 0.22038E-02
  rms(prec ) = 0.41360E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2712
 11.2756  3.7008  2.6520  2.4432  1.9551  1.7199  1.2341  1.2341  0.9785  0.9785
  0.9527  0.9527  0.8593  0.8593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449027.71780936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38026450
  PAW double counting   =     28907.28841267   -28974.00945500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3695.84224415
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80334553 eV

  energy without entropy =     -639.80334553  energy(sigma->0) =     -639.80334553


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




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


    POTLOK:  cpu time      1.2390: real time      1.2483
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time    261.7236: real time    264.0974
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      6.6276: real time      6.6740
    MIXING:  cpu time      0.0628: real time      0.0631
    --------------------------------------------
      LOOP:  cpu time    269.6651: real time    272.0950

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) : 0.3113156E-03  (-0.3410242E-04)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4779581 magnetization 

 Broyden mixing:
  rms(total) = 0.19839E-02    rms(broyden)= 0.19838E-02
  rms(prec ) = 0.35790E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4591
 13.9366  4.4956  2.7058  2.4414  2.0375  2.0375  1.3229  1.3229  1.0805  1.0805
  0.9367  0.9367  0.8543  0.8543  0.8441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449040.72598759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38243950
  PAW double counting   =     28901.50399324   -28968.22474970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3682.83621547
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80303421 eV

  energy without entropy =     -639.80303421  energy(sigma->0) =     -639.80303421


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




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


    POTLOK:  cpu time      1.2407: real time      1.2482
    SETDIJ:  cpu time      0.0093: real time      0.0094
     EDDAV:  cpu time    225.9154: real time    227.9183
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.5966: real time      6.6549
    MIXING:  cpu time      0.0631: real time      0.0636
    --------------------------------------------
      LOOP:  cpu time    233.8265: real time    235.8957

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.2134399E-03  (-0.8597303E-04)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4782306 magnetization 

 Broyden mixing:
  rms(total) = 0.19688E-02    rms(broyden)= 0.19687E-02
  rms(prec ) = 0.32600E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4095
 14.4341  4.9530  2.7007  2.4315  2.1625  2.1625  1.4235  1.1991  1.1991  1.0707
  0.9313  0.9313  0.8697  0.8697  0.8542  0.3600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449049.10419793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.37770466
  PAW double counting   =     28901.63702834   -28968.35784685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3674.45299480
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80282077 eV

  energy without entropy =     -639.80282077  energy(sigma->0) =     -639.80282077


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




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


    POTLOK:  cpu time      1.2373: real time      1.2460
    SETDIJ:  cpu time      0.0101: real time      0.0101
     EDDAV:  cpu time    249.2828: real time    251.4724
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      6.5825: real time      6.6294
    MIXING:  cpu time      0.0661: real time      0.0665
    --------------------------------------------
      LOOP:  cpu time    257.1866: real time    259.4323

 eigenvalue-minimisations  :  5344
 total energy-change (2. order) : 0.1570839E-03  (-0.1328456E-04)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4782404 magnetization 

 Broyden mixing:
  rms(total) = 0.17418E-02    rms(broyden)= 0.17418E-02
  rms(prec ) = 0.28795E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6229
 16.8597  6.3659  2.9338  2.4744  2.3320  1.8434  1.8434  1.3117  1.3117  0.9852
  0.9852  0.9717  0.9717  0.9682  0.8356  0.8356  0.7607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449056.77122430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.38509262
  PAW double counting   =     28901.22942510   -28967.95482193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3666.78862099
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80266369 eV

  energy without entropy =     -639.80266369  energy(sigma->0) =     -639.80266369


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




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


    POTLOK:  cpu time      1.2383: real time      1.2463
    SETDIJ:  cpu time      0.0094: real time      0.0095
     EDDAV:  cpu time    227.8000: real time    229.8047
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      6.5834: real time      6.6339
    MIXING:  cpu time      0.0684: real time      0.0688
    --------------------------------------------
      LOOP:  cpu time    235.7004: real time    237.7640

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.2561221E-03  (-0.1520983E-04)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4779663 magnetization 

 Broyden mixing:
  rms(total) = 0.15630E-02    rms(broyden)= 0.15630E-02
  rms(prec ) = 0.25261E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6634
 18.1422  6.8496  2.8990  2.3843  2.3843  2.3080  1.8702  1.7014  1.1971  1.1971
  0.9412  0.9412  0.9949  0.9949  0.8506  0.8506  0.8478  0.5872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449064.68760378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39524503
  PAW double counting   =     28901.07344408   -28967.80067895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3658.88029977
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80240756 eV

  energy without entropy =     -639.80240756  energy(sigma->0) =     -639.80240756


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




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


    POTLOK:  cpu time      1.2376: real time      1.2450
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time    245.2603: real time    247.4572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5723: real time      6.6290
    MIXING:  cpu time      0.0719: real time      0.0724
    --------------------------------------------
      LOOP:  cpu time    253.1521: real time    255.4136

 eigenvalue-minimisations  :  5280
 total energy-change (2. order) : 0.1118280E-03  (-0.8675673E-05)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778081 magnetization 

 Broyden mixing:
  rms(total) = 0.11875E-02    rms(broyden)= 0.11875E-02
  rms(prec ) = 0.20020E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9087
 21.4576  8.2313  3.8180  2.9014  2.4589  2.3056  1.6589  1.6589  1.3606  1.3606
  0.9793  0.9793  0.9823  0.9561  0.9561  0.8509  0.8509  0.8256  0.6735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449074.14922048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39313728
  PAW double counting   =     28903.63581101   -28970.35879508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3649.42071428
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80229574 eV

  energy without entropy =     -639.80229574  energy(sigma->0) =     -639.80229574


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




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


    POTLOK:  cpu time      1.2366: real time      1.2442
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time    227.5957: real time    229.6635
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.6196: real time      6.6681
    MIXING:  cpu time      0.0764: real time      0.0769
    --------------------------------------------
      LOOP:  cpu time    235.5405: real time    237.6650

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.1338540E-03  (-0.2071533E-04)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778480 magnetization 

 Broyden mixing:
  rms(total) = 0.16853E-02    rms(broyden)= 0.16852E-02
  rms(prec ) = 0.21063E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8763
 22.2587  8.4660  3.9613  3.0635  2.5105  2.2038  1.8073  1.8073  1.3482  1.3482
  1.0337  1.0337  1.0444  0.9408  0.9408  0.8671  0.8671  0.8055  0.7030  0.5140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449082.13509214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39170862
  PAW double counting   =     28904.21473313   -28970.93635060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3641.43464670
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80216188 eV

  energy without entropy =     -639.80216188  energy(sigma->0) =     -639.80216188


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




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


    POTLOK:  cpu time      1.2451: real time      1.2529
    SETDIJ:  cpu time      0.0081: real time      0.0083
     EDDAV:  cpu time    230.4157: real time    232.5008
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.6061: real time      6.6623
    MIXING:  cpu time      0.0775: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    238.3539: real time    240.5035

 eigenvalue-minimisations  :  4840
 total energy-change (2. order) :-0.9423596E-04  (-0.3952292E-04)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4779445 magnetization 

 Broyden mixing:
  rms(total) = 0.12549E-02    rms(broyden)= 0.12548E-02
  rms(prec ) = 0.15735E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8370
 22.5627  8.8438  4.4312  2.9970  2.4677  2.1840  1.8505  1.8505  1.3801  1.3801
  1.0289  1.0289  1.0302  0.9561  0.9561  0.8490  0.8490  0.8138  0.6866  0.7150
  0.7150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449088.23482629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39113091
  PAW double counting   =     28906.02999140   -28972.75117581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3635.33486215
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80225612 eV

  energy without entropy =     -639.80225612  energy(sigma->0) =     -639.80225612


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




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


    POTLOK:  cpu time      1.2408: real time      1.2481
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time    233.3096: real time    235.3893
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5866: real time      6.6352
    MIXING:  cpu time      0.0805: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time    241.2261: real time    243.3622

 eigenvalue-minimisations  :  4888
 total energy-change (2. order) :-0.6560097E-04  (-0.5209768E-04)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4779701 magnetization 

 Broyden mixing:
  rms(total) = 0.12846E-02    rms(broyden)= 0.12845E-02
  rms(prec ) = 0.15023E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7389
 22.5439  8.8325  4.5707  3.0278  2.4763  2.1790  1.8541  1.8541  1.3653  1.3653
  0.6899  0.6899  1.0560  1.0560  1.0072  0.9576  0.9576  0.8547  0.8547  0.7733
  0.7418  0.5478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449091.88526901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39601827
  PAW double counting   =     28904.15569851   -28970.87791243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3631.68834288
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80232172 eV

  energy without entropy =     -639.80232172  energy(sigma->0) =     -639.80232172


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




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


    POTLOK:  cpu time      1.2421: real time      1.2492
    SETDIJ:  cpu time      0.0084: real time      0.0085
     EDDAV:  cpu time    225.5673: real time    227.6495
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5844: real time      6.6385
    MIXING:  cpu time      0.0843: real time      0.0850
    --------------------------------------------
      LOOP:  cpu time    233.4870: real time    235.6311

 eigenvalue-minimisations  :  4696
 total energy-change (2. order) :-0.4158787E-04  (-0.2628881E-04)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778821 magnetization 

 Broyden mixing:
  rms(total) = 0.18813E-02    rms(broyden)= 0.18813E-02
  rms(prec ) = 0.20313E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6506
 22.7238  8.8653  4.5950  3.0051  2.4803  2.1714  1.8605  1.8605  1.4146  1.3406
  0.6822  0.6822  1.0737  1.0737  0.9979  0.9558  0.9558  0.8615  0.8615  0.7938
  0.7266  0.4912  0.4912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449092.51140824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39616733
  PAW double counting   =     28904.56258844   -28971.28470170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3631.06249495
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80236331 eV

  energy without entropy =     -639.80236331  energy(sigma->0) =     -639.80236331


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




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


    POTLOK:  cpu time      1.2380: real time      1.2462
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time    225.4653: real time    227.4883
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.6391: real time      6.6943
    MIXING:  cpu time      0.0889: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time    233.4454: real time    235.5324

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) :-0.2150662E-04  (-0.7029630E-06)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778912 magnetization 

 Broyden mixing:
  rms(total) = 0.16921E-02    rms(broyden)= 0.16921E-02
  rms(prec ) = 0.18515E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6665
 23.1543  9.2416  4.4509  3.0085  2.4565  2.2112  1.9429  1.9429  1.2896  1.2896
  1.3843  1.3843  1.1404  0.9905  0.9905  0.8836  0.8836  0.9244  0.9244  0.8092
  0.7580  0.6166  0.6597  0.6597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449092.79042586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39753824
  PAW double counting   =     28904.02431213   -28970.74646915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3630.78482600
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80238481 eV

  energy without entropy =     -639.80238481  energy(sigma->0) =     -639.80238481


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




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


    POTLOK:  cpu time      1.2339: real time      1.2410
    SETDIJ:  cpu time      0.0156: real time      0.0159
     EDDAV:  cpu time    209.2270: real time    211.1861
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5954: real time      6.6495
    MIXING:  cpu time      0.0935: real time      0.0942
    --------------------------------------------
      LOOP:  cpu time    217.1659: real time    219.1872

 eigenvalue-minimisations  :  4264
 total energy-change (2. order) :-0.7179658E-04  (-0.3505600E-06)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4779203 magnetization 

 Broyden mixing:
  rms(total) = 0.10743E-02    rms(broyden)= 0.10743E-02
  rms(prec ) = 0.12856E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2350
 30.6566 13.5526  6.8317  3.3758  2.6104  2.3584  2.1828  2.1828  1.7215  1.7215
  1.0163  1.0163  1.1878  1.1878  0.9766  0.9766  0.9653  0.9653  0.8454  0.8454
  0.8618  0.8618  0.6614  0.6559  0.6559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449093.62324847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39548111
  PAW double counting   =     28903.25563403   -28969.97753969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3629.95026942
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80245661 eV

  energy without entropy =     -639.80245661  energy(sigma->0) =     -639.80245661


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




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


    POTLOK:  cpu time      1.2423: real time      1.2517
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time    224.4940: real time    226.5367
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5618: real time      6.6098
    MIXING:  cpu time      0.0960: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time    232.4050: real time    234.5066

 eigenvalue-minimisations  :  4664
 total energy-change (2. order) :-0.1409517E-03  (-0.6891918E-05)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778722 magnetization 

 Broyden mixing:
  rms(total) = 0.17270E-02    rms(broyden)= 0.17270E-02
  rms(prec ) = 0.18286E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2683
 32.6622 14.1459  6.9099  3.4222  2.5298  2.5298  2.5872  2.3463  1.7108  1.7108
  0.9670  0.9670  1.2558  1.2558  0.7063  0.7063  0.9444  0.9444  0.9329  0.9329
  0.8627  0.8627  0.8761  0.8215  0.7429  0.6429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449097.16743066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39708128
  PAW double counting   =     28902.06932053   -28968.79139495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3626.40765958
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80259756 eV

  energy without entropy =     -639.80259756  energy(sigma->0) =     -639.80259756


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




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


    POTLOK:  cpu time      1.2340: real time      1.2412
    SETDIJ:  cpu time      0.0178: real time      0.0179
     EDDAV:  cpu time    225.4625: real time    227.4564
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      6.6038: real time      6.6518
    MIXING:  cpu time      0.0987: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time    233.4176: real time    235.4673

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) :-0.6730432E-04  (-0.4600425E-05)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4777789 magnetization 

 Broyden mixing:
  rms(total) = 0.13249E-02    rms(broyden)= 0.13249E-02
  rms(prec ) = 0.14400E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1545
 32.7543 14.1534  6.9167  3.4338  2.5307  2.5307  2.5886  2.3483  1.7078  1.7078
  0.9624  0.9624  1.2572  1.2572  0.7080  0.7080  0.9455  0.9455  0.9337  0.9337
  0.8634  0.8634  0.8589  0.8453  0.7276  0.6409  0.0860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449097.66596453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.40000728
  PAW double counting   =     28902.28162713   -28969.00460609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3625.91121447
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80266487 eV

  energy without entropy =     -639.80266487  energy(sigma->0) =     -639.80266487


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




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


    POTLOK:  cpu time      1.2319: real time      1.2398
    SETDIJ:  cpu time      0.0440: real time      0.0442
     EDDAV:  cpu time    226.6309: real time    228.6748
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      6.5827: real time      6.6305
    MIXING:  cpu time      0.1069: real time      0.1075
    --------------------------------------------
      LOOP:  cpu time    234.5969: real time    236.6973

 eigenvalue-minimisations  :  4744
 total energy-change (2. order) :-0.2360640E-04  (-0.3425456E-05)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778101 magnetization 

 Broyden mixing:
  rms(total) = 0.62129E-03    rms(broyden)= 0.62127E-03
  rms(prec ) = 0.82405E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1658
 34.8178 14.4253  6.9364  3.4838  2.5006  2.5006  2.5866  2.3450  1.6986  1.6986
  1.2583  1.2583  0.9163  0.9163  0.9398  0.9398  0.9476  0.9476  0.8946  0.8501
  0.8501  0.7818  0.7818  0.6461  0.6873  0.6873  0.6735  0.6735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449097.72318527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39890838
  PAW double counting   =     28902.40974349   -28969.13255025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3625.85309065
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80268847 eV

  energy without entropy =     -639.80268847  energy(sigma->0) =     -639.80268847


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




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


    POTLOK:  cpu time      1.2318: real time      1.2398
    SETDIJ:  cpu time      0.0149: real time      0.0150
     EDDAV:  cpu time    170.2615: real time    171.7582
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5614: real time      6.6096
    MIXING:  cpu time      0.1089: real time      0.1096
    --------------------------------------------
      LOOP:  cpu time    178.1790: real time    179.7326

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.1497581E-04  (-0.6976929E-07)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778252 magnetization 

 Broyden mixing:
  rms(total) = 0.50940E-03    rms(broyden)= 0.50940E-03
  rms(prec ) = 0.73653E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3380
 39.3986 15.2742  7.1924  3.7751  2.8017  2.3980  2.3289  2.3289  1.1839  1.1839
  1.6751  1.6751  1.0977  1.0977  1.3123  1.3123  0.9453  0.9453  0.9749  0.9432
  0.9432  0.8778  0.8778  0.8716  0.7138  0.7138  0.6882  0.6351  0.6351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449097.95031147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39860662
  PAW double counting   =     28902.35398338   -28969.07682352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3625.62564428
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80270345 eV

  energy without entropy =     -639.80270345  energy(sigma->0) =     -639.80270345


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




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


    POTLOK:  cpu time      1.2281: real time      1.2356
    SETDIJ:  cpu time      0.0182: real time      0.0182
     EDDAV:  cpu time    191.0452: real time    192.7805
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      6.5729: real time      6.6259
    MIXING:  cpu time      0.1164: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time    198.9815: real time    200.7789

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) :-0.5665388E-04  (-0.2425017E-06)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778375 magnetization 

 Broyden mixing:
  rms(total) = 0.61404E-03    rms(broyden)= 0.61404E-03
  rms(prec ) = 0.78789E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4154
 42.6765 15.9879  7.4967  4.4065  2.8651  2.4339  2.2693  1.6120  1.6120  1.7067
  1.7067  1.1454  1.1454  1.3203  1.3203  1.1176  1.1176  0.9405  0.9405  0.9601
  0.9321  0.9321  0.8472  0.8472  0.7778  0.6515  0.6853  0.6853  0.6610  0.6610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449099.02014257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39808997
  PAW double counting   =     28902.33894199   -28969.06156190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3624.55557341
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80276010 eV

  energy without entropy =     -639.80276010  energy(sigma->0) =     -639.80276010


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




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


    POTLOK:  cpu time      1.2254: real time      1.2345
    SETDIJ:  cpu time      0.0176: real time      0.0177
     EDDAV:  cpu time    244.3025: real time    246.5404
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      6.5900: real time      6.6465
    MIXING:  cpu time      0.1215: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time    252.2618: real time    254.5664

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.2685435E-04  (-0.2431440E-05)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778851 magnetization 

 Broyden mixing:
  rms(total) = 0.92124E-03    rms(broyden)= 0.92123E-03
  rms(prec ) = 0.10397E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4193
 44.5565 16.3697  7.7794  4.7005  2.8034  2.3662  2.3662  2.2716  1.7726  1.3257
  1.3257  1.0519  1.0519  1.4710  1.2330  1.2330  1.0990  1.0287  1.0287  0.9419
  0.9419  0.9398  0.8689  0.8689  0.6916  0.6916  0.7853  0.6517  0.6718  0.6718
  0.4398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449099.57598609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39799680
  PAW double counting   =     28902.45240094   -28969.17518896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3623.99949546
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80278696 eV

  energy without entropy =     -639.80278696  energy(sigma->0) =     -639.80278696


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




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


    POTLOK:  cpu time      1.2239: real time      1.2352
    SETDIJ:  cpu time      0.0151: real time      0.0152
     EDDAV:  cpu time    226.3451: real time    228.4399
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5703: real time      6.6305
    MIXING:  cpu time      0.1248: real time      0.1260
    --------------------------------------------
      LOOP:  cpu time    234.2797: real time    236.4473

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.1688450E-04  (-0.1164303E-05)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778452 magnetization 

 Broyden mixing:
  rms(total) = 0.11479E-02    rms(broyden)= 0.11479E-02
  rms(prec ) = 0.12426E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3844
 45.3336 16.6693  7.7868  4.9206  2.9039  2.4919  2.2872  2.2872  1.9319  1.4071
  1.4071  1.6505  1.0322  1.0322  1.2146  1.2146  0.9627  0.9627  0.9873  0.9873
  0.9335  0.9335  0.8545  0.8545  0.8063  0.6947  0.6947  0.6521  0.6380  0.6380
  0.5651  0.5651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449099.67963542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39851565
  PAW double counting   =     28902.77427571   -28969.49707220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3623.89637340
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80280384 eV

  energy without entropy =     -639.80280384  energy(sigma->0) =     -639.80280384


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




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


    POTLOK:  cpu time      1.2264: real time      1.2335
    SETDIJ:  cpu time      0.0151: real time      0.0151
     EDDAV:  cpu time    171.0970: real time    172.6128
       DOS:  cpu time      0.0079: real time      0.0080
    CHARGE:  cpu time      6.6249: real time      6.6729
    MIXING:  cpu time      0.1270: real time      0.1279
    --------------------------------------------
      LOOP:  cpu time    179.0983: real time    180.6701

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.1033003E-04  (-0.7460917E-07)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778480 magnetization 

 Broyden mixing:
  rms(total) = 0.10828E-02    rms(broyden)= 0.10828E-02
  rms(prec ) = 0.11795E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4055
 47.2390 16.6660  7.9166  4.9064  2.8059  2.4193  2.4193  2.4383  2.0767  1.7489
  1.7489  1.5870  1.0562  1.0562  1.2167  1.2167  0.8986  0.8986  1.0514  0.9665
  0.9665  0.9255  0.9255  0.8670  0.8670  0.8428  0.6810  0.6810  0.7364  0.7364
  0.6610  0.5787  0.5787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449099.81102879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39845678
  PAW double counting   =     28902.70549694   -28969.42832449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3623.76490044
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80281417 eV

  energy without entropy =     -639.80281417  energy(sigma->0) =     -639.80281417


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




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


    POTLOK:  cpu time      1.2232: real time      1.2306
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time    221.5472: real time    223.5782
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      6.5511: real time      6.6020
    MIXING:  cpu time      0.1317: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time    229.4735: real time    231.5638

 eigenvalue-minimisations  :  4616
 total energy-change (2. order) :-0.2774617E-04  (-0.1101844E-05)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778737 magnetization 

 Broyden mixing:
  rms(total) = 0.51035E-03    rms(broyden)= 0.51035E-03
  rms(prec ) = 0.66605E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5608
 51.8982 17.7669  8.7180  5.5703  2.8889  2.6612  2.6612  2.3534  2.1574  1.6341
  1.6341  1.0402  1.0402  1.4838  1.1791  1.1791  1.2099  1.2099  1.0512  0.7272
  0.7272  0.8839  0.8839  0.9154  0.9154  0.8993  0.8627  0.8627  0.7405  0.7405
  0.7566  0.6545  0.5810  0.5810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449100.41835790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39704559
  PAW double counting   =     28902.96551518   -28969.68823173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3623.15629887
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80284192 eV

  energy without entropy =     -639.80284192  energy(sigma->0) =     -639.80284192


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




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


    POTLOK:  cpu time      1.2155: real time      1.2250
    SETDIJ:  cpu time      0.0182: real time      0.0183
     EDDAV:  cpu time    172.3077: real time    173.7914
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5795: real time      6.6271
    MIXING:  cpu time      0.1387: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time    180.2601: real time    181.8024

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.1688125E-04  (-0.1334290E-06)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778831 magnetization 

 Broyden mixing:
  rms(total) = 0.53867E-03    rms(broyden)= 0.53867E-03
  rms(prec ) = 0.67017E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5120
 52.1877 18.0685  8.9232  5.7046  3.1002  2.5234  2.2806  2.2058  2.2058  1.4704
  1.4704  1.6107  1.6107  1.0525  1.0525  1.4308  1.1806  1.1806  0.7954  0.7954
  0.7164  0.7164  1.0236  0.9342  0.9342  0.9087  0.9087  0.8857  0.8857  0.7914
  0.7745  0.7745  0.6655  0.5759  0.5759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449101.12305447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39627459
  PAW double counting   =     28902.96779814   -28969.69022514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3622.45113774
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80285880 eV

  energy without entropy =     -639.80285880  energy(sigma->0) =     -639.80285880


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




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


    POTLOK:  cpu time      1.2207: real time      1.2280
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time    181.9281: real time    183.6021
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      6.5775: real time      6.6277
    MIXING:  cpu time      0.1503: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time    189.8909: real time    191.6236

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) :-0.1304183E-05  (-0.2402660E-06)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778945 magnetization 

 Broyden mixing:
  rms(total) = 0.46466E-03    rms(broyden)= 0.46465E-03
  rms(prec ) = 0.60746E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4164
 52.1931 18.0709  8.9208  5.7046  3.1010  2.5192  2.2221  2.2221  2.2426  1.4725
  1.4725  1.5970  1.5970  1.0543  1.0543  1.4543  1.1804  1.1804  0.0798  0.7934
  0.7934  0.7142  0.7142  1.0110  0.9399  0.9399  0.8915  0.8915  0.9083  0.9083
  0.7702  0.7702  0.7828  0.6690  0.5765  0.5765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449101.40661253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39630897
  PAW double counting   =     28902.75223503   -28969.47459407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3622.16768331
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80286010 eV

  energy without entropy =     -639.80286010  energy(sigma->0) =     -639.80286010


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




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


    POTLOK:  cpu time      1.2145: real time      1.2249
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time    160.8570: real time    162.3057
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.6344: real time      6.6823
    MIXING:  cpu time      0.1461: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time    168.8712: real time    170.3797

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.3901339E-05  (-0.1161783E-06)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4779053 magnetization 

 Broyden mixing:
  rms(total) = 0.42316E-03    rms(broyden)= 0.42316E-03
  rms(prec ) = 0.57368E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3793
 52.1318 18.1014  8.9292  5.7382  3.0286  2.5747  2.3105  2.3105  2.2625  1.4356
  1.4356  1.1951  1.1951  1.5396  1.3344  1.3344  1.0347  1.0347  1.2037  1.2037
  0.7365  0.7365  0.9728  0.9728  0.9121  0.9121  0.7555  0.7555  0.9698  0.8932
  0.8932  0.8167  0.7786  0.7786  0.6605  0.5780  0.5780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449101.47437763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39664446
  PAW double counting   =     28902.45729749   -28969.17968425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3622.10022990
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80286400 eV

  energy without entropy =     -639.80286400  energy(sigma->0) =     -639.80286400


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




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


    POTLOK:  cpu time      1.2183: real time      1.2266
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time    251.3148: real time    253.5670
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      6.5504: real time      6.6006
    MIXING:  cpu time      0.1542: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time    259.2511: real time    261.5628

 eigenvalue-minimisations  :  5416
 total energy-change (2. order) :-0.2341297E-04  (-0.1458575E-05)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778415 magnetization 

 Broyden mixing:
  rms(total) = 0.12783E-02    rms(broyden)= 0.12783E-02
  rms(prec ) = 0.13329E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3954
 52.9672 18.1546  9.0767  5.7472  2.8359  2.8359  2.5419  2.5419  2.4365  2.4365
  1.8590  1.8590  1.4203  1.4203  1.0559  1.0559  1.2553  1.2553  0.8477  0.8477
  0.8937  0.8937  0.9997  0.9997  0.7399  0.7399  0.9388  0.9388  0.8813  0.8813
  0.9145  0.8370  0.7537  0.7537  0.6631  0.6059  0.5695  0.5695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449102.00636010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39893610
  PAW double counting   =     28901.87881062   -28968.60169989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3621.57005996
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80288742 eV

  energy without entropy =     -639.80288742  energy(sigma->0) =     -639.80288742


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




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


    POTLOK:  cpu time      1.2276: real time      1.2348
    SETDIJ:  cpu time      0.0160: real time      0.0160
     EDDAV:  cpu time    256.4019: real time    258.6678
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      6.5818: real time      6.6343
    MIXING:  cpu time      0.1589: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time    264.3879: real time    266.7147

 eigenvalue-minimisations  :  5488
 total energy-change (2. order) :-0.6031216E-05  (-0.1830744E-05)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778577 magnetization 

 Broyden mixing:
  rms(total) = 0.24482E-02    rms(broyden)= 0.24482E-02
  rms(prec ) = 0.24770E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3696
 53.1319 18.2459  9.2529  5.7636  3.4198  3.4198  2.6047  2.6047  2.4803  2.1944
  2.1944  1.6975  1.4268  1.4268  1.0538  1.0538  1.2010  1.2010  1.0194  1.0194
  0.8702  0.8702  0.9542  0.9542  0.9270  0.9270  0.8640  0.8640  0.8758  0.8597
  0.7233  0.7233  0.6759  0.6759  0.7038  0.7038  0.6607  0.5845  0.5845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449103.07629891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39965686
  PAW double counting   =     28901.40896124   -28968.13150501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3620.50119344
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80289345 eV

  energy without entropy =     -639.80289345  energy(sigma->0) =     -639.80289345


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




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


    POTLOK:  cpu time      1.2272: real time      1.2346
    SETDIJ:  cpu time      0.0199: real time      0.0199
     EDDAV:  cpu time    226.8428: real time    228.8563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      6.5756: real time      6.6247
    MIXING:  cpu time      0.1680: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time    234.8343: real time    236.9054

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.9798881E-05  (-0.8955019E-06)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4777819 magnetization 

 Broyden mixing:
  rms(total) = 0.26358E-02    rms(broyden)= 0.26358E-02
  rms(prec ) = 0.26620E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3186
 53.4183 18.1979  9.3815  5.7999  3.5838  3.5838  2.5728  2.5728  2.6308  2.4118
  1.8665  1.8665  1.4255  1.4255  1.0562  1.0562  0.8674  0.8674  1.2064  1.2064
  1.0519  1.0519  0.8668  0.8668  0.9326  0.9326  0.8908  0.8908  0.9050  0.6812
  0.6812  0.7807  0.7807  0.7027  0.7027  0.6516  0.6516  0.6427  0.5411  0.5411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449103.56044739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.40158400
  PAW double counting   =     28901.29917584   -28968.02193375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3620.01874816
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80288365 eV

  energy without entropy =     -639.80288365  energy(sigma->0) =     -639.80288365


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




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


    POTLOK:  cpu time      1.2293: real time      1.2366
    SETDIJ:  cpu time      0.0154: real time      0.0155
     EDDAV:  cpu time    184.3272: real time    186.0940
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5741: real time      6.6324
    MIXING:  cpu time      0.1756: real time      0.1769
    --------------------------------------------
      LOOP:  cpu time    192.3222: real time    194.1558

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.2607660E-05  (-0.3134084E-06)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4777857 magnetization 

 Broyden mixing:
  rms(total) = 0.22541E-02    rms(broyden)= 0.22541E-02
  rms(prec ) = 0.22800E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3181
 53.9393 18.1614  9.9938  6.1963  4.5189  3.4566  2.5199  2.3037  2.3037  2.3487
  1.9110  1.9110  1.3914  1.3914  1.1458  1.1458  1.0028  1.0028  1.1980  1.1980
  1.1478  1.1478  0.7946  0.7946  0.9422  0.9422  0.8876  0.8876  0.8673  0.8673
  0.7333  0.7333  0.7168  0.7168  0.7729  0.7729  0.7393  0.7393  0.6558  0.5715
  0.5715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449103.68118360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.40110055
  PAW double counting   =     28901.39051731   -28968.11304447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3619.89775665
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80288104 eV

  energy without entropy =     -639.80288104  energy(sigma->0) =     -639.80288104


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




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


    POTLOK:  cpu time      1.2289: real time      1.2379
    SETDIJ:  cpu time      0.0157: real time      0.0158
     EDDAV:  cpu time    212.1790: real time    214.0742
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5956: real time      6.6448
    MIXING:  cpu time      0.1796: real time      0.1806
    --------------------------------------------
      LOOP:  cpu time    220.1994: real time    222.1538

 eigenvalue-minimisations  :  4368
 total energy-change (2. order) : 0.7197570E-05  (-0.5832965E-06)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4777997 magnetization 

 Broyden mixing:
  rms(total) = 0.15669E-02    rms(broyden)= 0.15669E-02
  rms(prec ) = 0.15947E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3440
 54.6396 18.5007 10.8237  6.9496  5.1961  3.2983  2.5244  2.4113  2.1673  2.1673
  1.6526  1.6526  1.7141  1.7141  1.0552  1.0552  1.2119  1.2119  1.2551  1.2551
  1.1967  1.1967  0.8234  0.8234  0.9037  0.9037  0.9336  0.9336  0.8952  0.8952
  0.8683  0.8683  0.7047  0.7047  0.7504  0.7504  0.7695  0.6529  0.6456  0.6456
  0.5643  0.5643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449103.91639047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.40053809
  PAW double counting   =     28901.81940532   -28968.54183630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3619.66207630
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80287384 eV

  energy without entropy =     -639.80287384  energy(sigma->0) =     -639.80287384


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




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


    POTLOK:  cpu time      1.2323: real time      1.2394
    SETDIJ:  cpu time      0.0144: real time      0.0145
     EDDAV:  cpu time    253.9780: real time    256.7306
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5680: real time      6.6197
    MIXING:  cpu time      0.1879: real time      0.1892
    --------------------------------------------
      LOOP:  cpu time    261.9812: real time    264.7940

 eigenvalue-minimisations  :  5464
 total energy-change (2. order) :-0.6812083E-05  (-0.1695744E-05)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778297 magnetization 

 Broyden mixing:
  rms(total) = 0.50788E-03    rms(broyden)= 0.50787E-03
  rms(prec ) = 0.56253E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3279
 54.7649 18.7716 11.3969  7.5028  5.1620  3.1186  2.5487  1.8864  1.8864  2.3325
  2.2248  2.2248  1.4537  1.4537  1.6815  1.6815  1.0575  1.0575  0.9709  0.9709
  1.2246  1.2246  0.8422  0.8422  0.9651  0.9651  0.9180  0.9180  0.9230  0.9230
  0.7098  0.7098  0.8175  0.8175  0.7954  0.7954  0.7394  0.7394  0.6570  0.6424
  0.6424  0.5695  0.5695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449104.33766306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39960200
  PAW double counting   =     28902.27258652   -28968.99486335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3619.24002859
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80288066 eV

  energy without entropy =     -639.80288066  energy(sigma->0) =     -639.80288066


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




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


    POTLOK:  cpu time      1.2299: real time      1.2385
    SETDIJ:  cpu time      0.0154: real time      0.0155
     EDDAV:  cpu time    192.1339: real time    193.8648
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      6.5973: real time      6.6519
    MIXING:  cpu time      0.1928: real time      0.1939
    --------------------------------------------
      LOOP:  cpu time    200.1712: real time    201.9665

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) :-0.7941817E-05  (-0.4062158E-06)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778359 magnetization 

 Broyden mixing:
  rms(total) = 0.46622E-03    rms(broyden)= 0.46622E-03
  rms(prec ) = 0.52031E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2992
 55.0249 19.0302 11.9221  7.6619  5.0084  3.0935  2.4682  2.4682  2.3215  2.3215
  2.0217  2.0217  1.4277  1.4277  1.7101  1.7101  1.0606  1.0606  0.9657  0.9657
  1.2357  1.2357  1.0057  1.0057  0.8120  0.8120  0.9112  0.9112  0.8869  0.8869
  0.7388  0.7388  0.8796  0.6858  0.6858  0.6878  0.6878  0.7769  0.7769  0.6650
  0.6650  0.6436  0.5698  0.5698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449104.55752570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39908615
  PAW double counting   =     28902.40059818   -28969.12293938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3619.01959366
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80288860 eV

  energy without entropy =     -639.80288860  energy(sigma->0) =     -639.80288860


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




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


    POTLOK:  cpu time      1.2292: real time      1.2367
    SETDIJ:  cpu time      0.0174: real time      0.0175
     EDDAV:  cpu time    185.5991: real time    187.3317
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5612: real time      6.6105
    MIXING:  cpu time      0.1795: real time      0.1806
    --------------------------------------------
      LOOP:  cpu time    193.5870: real time    195.3774

 eigenvalue-minimisations  :  3736
 total energy-change (2. order) :-0.1268771E-04  (-0.2603725E-06)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778457 magnetization 

 Broyden mixing:
  rms(total) = 0.61823E-03    rms(broyden)= 0.61823E-03
  rms(prec ) = 0.65744E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5517
 55.4314 18.8941 12.0916  7.6704  4.8915  2.1462  2.1462  2.9709  2.3690  2.3690
  2.3921  2.3921  1.4455  1.4455  1.7459  1.7459  1.1306  1.1306  1.0376  1.0376
  1.3320  0.7854  0.7854  0.8333  0.8333  0.6922  0.6922  0.9763  0.9763  0.6441
  0.6441  0.5698  0.5698  0.7403  0.7403  0.8334  0.6880  0.6880  0.7796  0.7796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449104.70250921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39833930
  PAW double counting   =     28902.44116557   -28969.16359206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3618.87379070
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80290129 eV

  energy without entropy =     -639.80290129  energy(sigma->0) =     -639.80290129


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




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


    POTLOK:  cpu time      1.2375: real time      1.2447
    SETDIJ:  cpu time      0.0205: real time      0.0206
     EDDAV:  cpu time    207.5294: real time    209.3811
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      6.5973: real time      6.6439
    MIXING:  cpu time      0.1748: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time    215.5605: real time    217.4676

 eigenvalue-minimisations  :  4256
 total energy-change (2. order) :-0.5099089E-04  (-0.4394036E-06)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778874 magnetization 

 Broyden mixing:
  rms(total) = 0.10514E-02    rms(broyden)= 0.10514E-02
  rms(prec ) = 0.10710E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6144
 55.9783 19.6606 13.2000  8.0927  5.3020  3.4350  2.6388  2.6388  2.5903  2.5903
  2.3804  2.0935  1.4752  1.4752  1.9324  1.0459  1.0459  1.5840  1.5840  1.0558
  1.0558  0.8023  0.8023  1.0631  1.0631  0.8615  0.8615  0.6872  0.6872  0.7989
  0.7989  0.6859  0.6859  0.5689  0.5689  0.8368  0.7746  0.7746  0.6842  0.6842
  0.6460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449105.48887006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39578929
  PAW double counting   =     28902.83559021   -28969.55790763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3618.08503990
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80295228 eV

  energy without entropy =     -639.80295228  energy(sigma->0) =     -639.80295228


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




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


    POTLOK:  cpu time      1.2453: real time      1.2525
    SETDIJ:  cpu time      0.0186: real time      0.0186
     EDDAV:  cpu time    186.0343: real time    187.6955
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      6.6454: real time      6.6959
    MIXING:  cpu time      0.1811: real time      0.1824
    --------------------------------------------
      LOOP:  cpu time    194.1254: real time    195.8457

 eigenvalue-minimisations  :  3736
 total energy-change (2. order) :-0.4896745E-04  (-0.2741505E-06)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778850 magnetization 

 Broyden mixing:
  rms(total) = 0.12348E-02    rms(broyden)= 0.12348E-02
  rms(prec ) = 0.12445E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5822
 55.8987 19.9975 13.7755  8.2774  5.4924  3.7245  2.4237  2.4237  2.6567  2.6567
  2.3760  1.4618  1.4618  1.8701  1.8701  1.0859  1.0859  1.5763  1.5763  0.9883
  0.9883  1.2044  1.2044  0.8000  0.8000  1.0664  0.8323  0.8323  0.6873  0.6873
  0.9278  0.9278  0.6890  0.6890  0.5680  0.5680  0.6856  0.6856  0.7797  0.7797
  0.7091  0.6591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449106.77080704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39484874
  PAW double counting   =     28902.96899530   -28969.69138667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3616.80213738
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80300124 eV

  energy without entropy =     -639.80300124  energy(sigma->0) =     -639.80300124


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




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


    POTLOK:  cpu time      1.2555: real time      1.2641
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time    172.2690: real time    173.8088
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      6.6371: real time      6.6858
    MIXING:  cpu time      0.1865: real time      0.1877
    --------------------------------------------
      LOOP:  cpu time    180.3604: real time    181.9587

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.1228300E-04  (-0.8974593E-07)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4779105 magnetization 

 Broyden mixing:
  rms(total) = 0.12762E-02    rms(broyden)= 0.12762E-02
  rms(prec ) = 0.12854E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5830
 55.9952 20.4160 14.3565  8.6802  5.6800  4.0945  2.3000  2.3000  2.8581  2.6445
  2.3375  1.9760  1.9760  1.4722  1.4722  1.7247  1.7247  1.1881  1.1881  1.0104
  1.0104  1.3191  1.3191  0.8047  0.8047  0.8588  0.8588  0.6888  0.6888  0.9509
  0.9509  0.5679  0.5679  0.7308  0.7308  0.6896  0.6896  0.8525  0.6908  0.6908
  0.6523  0.7776  0.7776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449107.00364828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39448975
  PAW double counting   =     28903.12175729   -28969.84412522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3616.56897289
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80301353 eV

  energy without entropy =     -639.80301353  energy(sigma->0) =     -639.80301353


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




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


    POTLOK:  cpu time      1.2528: real time      1.2606
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time    172.7655: real time    174.3399
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.5789: real time      6.6275
    MIXING:  cpu time      0.1924: real time      0.1934
    --------------------------------------------
      LOOP:  cpu time    180.8092: real time    182.4412

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.6538277E-05  (-0.2818319E-07)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4779154 magnetization 

 Broyden mixing:
  rms(total) = 0.99846E-03    rms(broyden)= 0.99846E-03
  rms(prec ) = 0.10070E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6985
 56.2457 21.6884 16.7091  9.5047  6.8700  4.8950  2.5963  2.5963  3.0609  2.5633
  2.4400  2.0806  2.0806  1.4883  1.4883  1.7358  1.7358  1.1838  1.1838  1.0103
  1.0103  1.3468  0.9889  0.9889  0.8083  0.8083  1.0638  0.6933  0.6933  0.8303
  0.8303  0.9004  0.9004  0.6748  0.6748  0.5685  0.5685  0.8431  0.8431  0.7080
  0.7080  0.7383  0.7383  0.6490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449107.11227786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39635832
  PAW double counting   =     28903.08847424   -28969.81110233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3616.46195825
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80302007 eV

  energy without entropy =     -639.80302007  energy(sigma->0) =     -639.80302007


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




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


    POTLOK:  cpu time      1.2439: real time      1.2515
    SETDIJ:  cpu time      0.0185: real time      0.0186
     EDDAV:  cpu time    260.2480: real time    262.5805
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      6.6079: real time      6.6556
    MIXING:  cpu time      0.1780: real time      0.1793
    --------------------------------------------
      LOOP:  cpu time    268.2968: real time    270.6860

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) : 0.5981383E-06  (-0.1889074E-05)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778290 magnetization 

 Broyden mixing:
  rms(total) = 0.59242E-03    rms(broyden)= 0.59242E-03
  rms(prec ) = 0.59893E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2594
 39.8711 19.6466 12.7517  7.4612  5.9416  4.0495  2.6980  2.6980  2.7778  2.1317
  2.1317  2.1049  2.1049  1.5192  1.5192  1.2938  1.2938  0.9622  0.9622  0.1468
  1.4282  0.8034  0.8034  1.2151  1.2151  0.8771  0.8771  0.7263  0.7263  0.9241
  0.9241  0.5603  0.5603  0.6066  0.6066  0.5461  0.6263  0.7298  0.7298  0.8227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449107.42786594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39964300
  PAW double counting   =     28902.55362047   -28969.27661474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3616.14928808
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80301947 eV

  energy without entropy =     -639.80301947  energy(sigma->0) =     -639.80301947


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




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


    POTLOK:  cpu time      1.2478: real time      1.2558
    SETDIJ:  cpu time      0.0154: real time      0.0155
     EDDAV:  cpu time    220.5033: real time    222.4854
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time    221.7679: real time    223.7580

 eigenvalue-minimisations  :  4600
 total energy-change (2. order) :-0.8272145E-06  (-0.7994522E-06)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778290 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449107.48329132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39860058
  PAW double counting   =     28902.78284463   -28969.50567234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3616.09298767
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80302029 eV

  energy without entropy =     -639.80302029  energy(sigma->0) =     -639.80302029


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




 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 -58.5712       2 -58.5712       3 -58.5843       4 -58.5816       5 -58.5821
       6 -58.5810       7 -58.5806       8 -58.5806       9 -58.5806      10 -58.5813
      11 -58.5748      12 -58.5806      13 -58.5810      14 -58.5829      15 -58.5844
      16 -58.5808      17 -58.5816      18 -58.5813      19 -58.5826      20 -58.5838
      21 -58.5826      22 -58.5808      23 -58.5844      24 -58.5843      25 -58.5793
      26 -58.5821      27 -58.5831      28 -58.5831      29 -58.5838      30 -58.5829
      31 -58.5793      32 -58.5748      33 -42.2553      34 -42.2753      35 -42.2519
      36 -42.2522      37 -42.2726      38 -42.2547      39 -42.2520      40 -42.2527
      41 -42.2560      42 -42.2539      43 -42.2960      44 -42.2726      45 -42.2519
      46 -42.2960      47 -42.2531      48 -42.2547      49 -42.2543      50 -42.2536
      51 -42.2525      52 -42.2531      53 -42.2525      54 -42.2527      55 -42.2520
      56 -42.2539      57 -42.2543      58 -42.2560      59 -42.2522      60 -42.2519
      61 -42.2753      62 -42.2553      63 -42.2519      64 -42.2536      65 -72.1744
      66 -72.1749      67 -72.1794      68 -72.1745      69 -72.1885      70 -72.1733
      71 -72.1736      72 -72.1708      73 -72.1730      74 -72.1885      75 -72.1745
      76 -72.1794      77 -72.1744      78 -72.1749      79 -72.1733      80 -72.1736
      81 -72.1724      82 -72.1730      83 -72.1715      84 -72.1719      85 -72.1710
      86 -72.1712      87 -72.1708      88 -72.1708      89 -72.1819      90 -72.1708
      91 -72.1712      92 -72.1710      93 -72.1719      94 -72.1715      95 -72.1724
      96 -72.1819
 
 
 
 E-fermi :  -6.5705     XC(G=0):  -3.4391     alpha+bet : -2.3487

 Fermi energy:        -6.5705431855

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.4849      2.00000
      2     -21.4765      2.00000
      3     -21.4616      2.00000
      4     -21.4423      2.00000
      5     -21.4203      2.00000
      6     -21.3971      2.00000
      7     -21.3744      2.00000
      8     -21.3674      2.00000
      9     -21.3671      2.00000
     10     -21.3625      2.00000
     11     -21.3611      2.00000
     12     -21.3543      2.00000
     13     -21.3529      2.00000
     14     -21.3489      2.00000
     15     -21.3407      2.00000
     16     -21.3388      2.00000
     17     -21.3323      2.00000
     18     -21.3269      2.00000
     19     -21.3246      2.00000
     20     -21.3179      2.00000
     21     -21.3125      2.00000
     22     -21.3114      2.00000
     23     -21.3074      2.00000
     24     -21.3039      2.00000
     25     -21.3000      2.00000
     26     -21.2998      2.00000
     27     -21.2927      2.00000
     28     -21.2760      2.00000
     29     -21.2602      2.00000
     30     -21.2471      2.00000
     31     -21.2371      2.00000
     32     -21.2297      2.00000
     33     -12.4963      2.00000
     34     -12.4963      2.00000
     35     -12.4933      2.00000
     36     -12.4902      2.00000
     37     -12.4846      2.00000
     38     -12.4767      2.00000
     39     -12.4675      2.00000
     40     -12.4587      2.00000
     41     -12.4530      2.00000
     42     -12.4512      2.00000
     43     -12.4498      2.00000
     44     -12.4472      2.00000
     45     -12.4470      2.00000
     46     -12.4458      2.00000
     47     -12.4439      2.00000
     48     -12.4437      2.00000
     49     -12.4432      2.00000
     50     -12.4406      2.00000
     51     -12.4401      2.00000
     52     -12.4384      2.00000
     53     -12.4360      2.00000
     54     -12.4358      2.00000
     55     -12.4340      2.00000
     56     -12.4337      2.00000
     57     -12.4323      2.00000
     58     -12.4313      2.00000
     59     -12.4262      2.00000
     60     -12.4261      2.00000
     61     -12.4197      2.00000
     62     -12.4192      2.00000
     63     -12.4136      2.00000
     64     -12.4134      2.00000
     65      -8.5870      2.00000
     66      -8.5867      2.00000
     67      -8.5712      2.00000
     68      -8.5696      2.00000
     69      -8.5491      2.00000
     70      -8.5453      2.00000
     71      -8.5290      2.00000
     72      -8.5125      2.00000
     73      -8.5123      2.00000
     74      -8.5091      2.00000
     75      -8.5037      2.00000
     76      -8.5036      2.00000
     77      -8.4981      2.00000
     78      -8.4978      2.00000
     79      -8.4880      2.00000
     80      -8.4810      2.00000
     81      -8.4795      2.00000
     82      -8.4783      2.00000
     83      -8.4765      2.00000
     84      -8.4704      2.00000
     85      -8.4627      2.00000
     86      -8.4594      2.00000
     87      -8.4585      2.00000
     88      -8.4551      2.00000
     89      -8.4460      2.00000
     90      -8.4415      2.00000
     91      -8.4304      2.00000
     92      -8.4037      2.00000
     93      -8.3697      2.00000
     94      -8.3357      2.00000
     95      -8.3074      2.00000
     96      -8.2873      2.00000
     97      -8.0876      2.00000
     98      -8.0849      2.00000
     99      -7.9913      2.00000
    100      -7.9816      2.00000
    101      -7.9584      2.00000
    102      -7.9083      2.00000
    103      -7.8591      2.00000
    104      -7.8569      2.00000
    105      -7.8364      2.00000
    106      -7.8306      2.00000
    107      -7.8288      2.00000
    108      -7.8282      2.00000
    109      -7.8228      2.00000
    110      -7.8169      2.00000
    111      -7.8003      2.00000
    112      -7.7751      2.00000
    113      -7.7386      2.00000
    114      -7.6989      2.00000
    115      -7.6942      2.00000
    116      -7.6681      2.00000
    117      -7.6359      2.00000
    118      -7.5706      2.00000
    119      -7.5476      2.00000
    120      -7.5302      2.00000
    121      -7.5223      2.00000
    122      -7.5057      2.00000
    123      -7.4979      2.00000
    124      -7.4550      2.00000
    125      -7.4179      2.00000
    126      -7.3900      2.00000
    127      -7.3603      2.00000
    128      -7.3155      2.00000
    129      -7.2861      2.00000
    130      -7.2554      2.00000
    131      -7.2314      2.00000
    132      -7.1894      2.00000
    133      -7.1483      2.00000
    134      -7.1260      2.00000
    135      -7.1197      2.00000
    136      -7.0682      2.00000
    137      -7.0403      2.00000
    138      -7.0019      2.00000
    139      -6.9815      2.00000
    140      -6.9808      2.00000
    141      -6.9357      2.00000
    142      -6.9147      2.00000
    143      -6.8816      2.00000
    144      -6.8683      2.00000
    145      -6.8631      2.00000
    146      -6.8369      2.00000
    147      -6.8226      2.00000
    148      -6.8023      2.00000
    149      -6.7792      2.00000
    150      -6.7778      2.00000
    151      -6.7752      2.00000
    152      -6.7717      2.00000
    153      -6.7557      2.00000
    154      -6.7420      2.00000
    155      -6.7324      2.00000
    156      -6.7248      2.00000
    157      -6.7226      2.00000
    158      -6.7218      2.00000
    159      -6.7155      2.00000
    160      -6.7000      2.00000
    161       0.4622      0.00000
    162       0.4654      0.00000
    163       0.5374      0.00000
    164       0.5493      0.00000
    165       0.6212      0.00000
    166       0.6469      0.00000
    167       0.6599      0.00000
    168       0.6709      0.00000
    169       0.6740      0.00000
    170       0.6759      0.00000
    171       0.6851      0.00000
    172       0.6880      0.00000
    173       0.6922      0.00000
    174       0.6992      0.00000
    175       0.7058      0.00000
    176       0.7185      0.00000
    177       0.7541      0.00000
    178       0.8056      0.00000
    179       0.8205      0.00000
    180       0.8580      0.00000
    181       0.8748      0.00000
    182       0.9454      0.00000
    183       1.0108      0.00000
    184       1.0230      0.00000
    185       1.0334      0.00000
    186       1.1031      0.00000
    187       1.1137      0.00000
    188       1.1215      0.00000
    189       1.1535      0.00000
    190       1.2134      0.00000
    191       1.2273      0.00000
    192       1.3051      0.00000
    193       1.3850      0.00000
    194       1.4107      0.00000
    195       1.4359      0.00000
    196       1.4579      0.00000
    197       1.5172      0.00000
    198       1.5249      0.00000
    199       1.5507      0.00000
    200       1.5942      0.00000
    201       1.6302      0.00000
    202       1.6384      0.00000
    203       1.7078      0.00000
    204       1.7223      0.00000
    205       1.7710      0.00000
    206       1.7799      0.00000
    207       1.8036      0.00000
    208       1.8331      0.00000
    209       1.8777      0.00000
    210       1.9068      0.00000
    211       1.9424      0.00000
    212       1.9492      0.00000

 k-point     2 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.4783      2.00000
      2     -21.4702      2.00000
      3     -21.4555      2.00000
      4     -21.4367      2.00000
      5     -21.4153      2.00000
      6     -21.3995      2.00000
      7     -21.3935      2.00000
      8     -21.3926      2.00000
      9     -21.3816      2.00000
     10     -21.3716      2.00000
     11     -21.3663      2.00000
     12     -21.3527      2.00000
     13     -21.3494      2.00000
     14     -21.3414      2.00000
     15     -21.3376      2.00000
     16     -21.3351      2.00000
     17     -21.3329      2.00000
     18     -21.3274      2.00000
     19     -21.3244      2.00000
     20     -21.3184      2.00000
     21     -21.3163      2.00000
     22     -21.3130      2.00000
     23     -21.3041      2.00000
     24     -21.2965      2.00000
     25     -21.2922      2.00000
     26     -21.2853      2.00000
     27     -21.2790      2.00000
     28     -21.2775      2.00000
     29     -21.2628      2.00000
     30     -21.2500      2.00000
     31     -21.2402      2.00000
     32     -21.2330      2.00000
     33     -12.4964      2.00000
     34     -12.4959      2.00000
     35     -12.4926      2.00000
     36     -12.4890      2.00000
     37     -12.4835      2.00000
     38     -12.4763      2.00000
     39     -12.4695      2.00000
     40     -12.4675      2.00000
     41     -12.4650      2.00000
     42     -12.4638      2.00000
     43     -12.4598      2.00000
     44     -12.4584      2.00000
     45     -12.4551      2.00000
     46     -12.4519      2.00000
     47     -12.4501      2.00000
     48     -12.4455      2.00000
     49     -12.4430      2.00000
     50     -12.4407      2.00000
     51     -12.4372      2.00000
     52     -12.4346      2.00000
     53     -12.4336      2.00000
     54     -12.4314      2.00000
     55     -12.4273      2.00000
     56     -12.4242      2.00000
     57     -12.4225      2.00000
     58     -12.4220      2.00000
     59     -12.4201      2.00000
     60     -12.4196      2.00000
     61     -12.4168      2.00000
     62     -12.4135      2.00000
     63     -12.4134      2.00000
     64     -12.4058      2.00000
     65      -8.6196      2.00000
     66      -8.5992      2.00000
     67      -8.5691      2.00000
     68      -8.5526      2.00000
     69      -8.5451      2.00000
     70      -8.5406      2.00000
     71      -8.5334      2.00000
     72      -8.5326      2.00000
     73      -8.5302      2.00000
     74      -8.5192      2.00000
     75      -8.5115      2.00000
     76      -8.5069      2.00000
     77      -8.4954      2.00000
     78      -8.4866      2.00000
     79      -8.4819      2.00000
     80      -8.4738      2.00000
     81      -8.4675      2.00000
     82      -8.4662      2.00000
     83      -8.4640      2.00000
     84      -8.4555      2.00000
     85      -8.4511      2.00000
     86      -8.4437      2.00000
     87      -8.4422      2.00000
     88      -8.4415      2.00000
     89      -8.4250      2.00000
     90      -8.4242      2.00000
     91      -8.4080      2.00000
     92      -8.4017      2.00000
     93      -8.3741      2.00000
     94      -8.3447      2.00000
     95      -8.3177      2.00000
     96      -8.2986      2.00000
     97      -8.1519      2.00000
     98      -8.0492      2.00000
     99      -8.0447      2.00000
    100      -8.0268      2.00000
    101      -8.0001      2.00000
    102      -7.9917      2.00000
    103      -7.9509      2.00000
    104      -7.9344      2.00000
    105      -7.9194      2.00000
    106      -7.9091      2.00000
    107      -7.8951      2.00000
    108      -7.8786      2.00000
    109      -7.8170      2.00000
    110      -7.7773      2.00000
    111      -7.7414      2.00000
    112      -7.7317      2.00000
    113      -7.6629      2.00000
    114      -7.6236      2.00000
    115      -7.6018      2.00000
    116      -7.5700      2.00000
    117      -7.5576      2.00000
    118      -7.5505      2.00000
    119      -7.5346      2.00000
    120      -7.5204      2.00000
    121      -7.4895      2.00000
    122      -7.4811      2.00000
    123      -7.4443      2.00000
    124      -7.4298      2.00000
    125      -7.4006      2.00000
    126      -7.3690      2.00000
    127      -7.3636      2.00000
    128      -7.2937      2.00000
    129      -7.2880      2.00000
    130      -7.2679      2.00000
    131      -7.2316      2.00000
    132      -7.1857      2.00000
    133      -7.1489      2.00000
    134      -7.1145      2.00000
    135      -7.1051      2.00000
    136      -7.0653      2.00000
    137      -7.0415      2.00000
    138      -7.0035      2.00000
    139      -6.9910      2.00000
    140      -6.9736      2.00000
    141      -6.9494      2.00000
    142      -6.9165      2.00000
    143      -6.9064      2.00000
    144      -6.8749      2.00000
    145      -6.8672      2.00000
    146      -6.8601      2.00000
    147      -6.8385      2.00000
    148      -6.8355      2.00000
    149      -6.8077      2.00000
    150      -6.8042      2.00000
    151      -6.7824      2.00000
    152      -6.7749      2.00000
    153      -6.7688      2.00000
    154      -6.7425      2.00000
    155      -6.7267      2.00000
    156      -6.7248      2.00000
    157      -6.7215      2.00000
    158      -6.7196      2.00000
    159      -6.7164      2.00000
    160      -6.7082      2.00000
    161       0.3833      0.00000
    162       0.4529      0.00000
    163       0.4659      0.00000
    164       0.4800      0.00000
    165       0.5243      0.00000
    166       0.5645      0.00000
    167       0.5807      0.00000
    168       0.5986      0.00000
    169       0.6371      0.00000
    170       0.6434      0.00000
    171       0.6493      0.00000
    172       0.6713      0.00000
    173       0.6988      0.00000
    174       0.7584      0.00000
    175       0.7639      0.00000
    176       0.7795      0.00000
    177       0.8365      0.00000
    178       0.8943      0.00000
    179       0.9202      0.00000
    180       0.9517      0.00000
    181       0.9749      0.00000
    182       0.9959      0.00000
    183       1.0470      0.00000
    184       1.0871      0.00000
    185       1.0911      0.00000
    186       1.1380      0.00000
    187       1.1468      0.00000
    188       1.1871      0.00000
    189       1.1960      0.00000
    190       1.2255      0.00000
    191       1.2377      0.00000
    192       1.2848      0.00000
    193       1.3336      0.00000
    194       1.3495      0.00000
    195       1.3935      0.00000
    196       1.4562      0.00000
    197       1.4805      0.00000
    198       1.5545      0.00000
    199       1.5665      0.00000
    200       1.6301      0.00000
    201       1.6608      0.00000
    202       1.6720      0.00000
    203       1.7114      0.00000
    204       1.7304      0.00000
    205       1.7753      0.00000
    206       1.7953      0.00000
    207       1.8002      0.00000
    208       1.8647      0.00000
    209       1.8917      0.00000
    210       1.9025      0.00000
    211       1.9276      0.00000
    212       1.9504      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.4597      2.00000
      2     -21.4521      2.00000
      3     -21.4384      2.00000
      4     -21.4320      2.00000
      5     -21.4251      2.00000
      6     -21.4209      2.00000
      7     -21.4122      2.00000
      8     -21.4014      2.00000
      9     -21.3956      2.00000
     10     -21.3808      2.00000
     11     -21.3772      2.00000
     12     -21.3598      2.00000
     13     -21.3595      2.00000
     14     -21.3451      2.00000
     15     -21.3392      2.00000
     16     -21.3332      2.00000
     17     -21.3280      2.00000
     18     -21.3269      2.00000
     19     -21.3227      2.00000
     20     -21.3160      2.00000
     21     -21.3133      2.00000
     22     -21.3018      2.00000
     23     -21.2979      2.00000
     24     -21.2883      2.00000
     25     -21.2829      2.00000
     26     -21.2752      2.00000
     27     -21.2700      2.00000
     28     -21.2654      2.00000
     29     -21.2588      2.00000
     30     -21.2585      2.00000
     31     -21.2497      2.00000
     32     -21.2427      2.00000
     33     -12.4936      2.00000
     34     -12.4929      2.00000
     35     -12.4893      2.00000
     36     -12.4858      2.00000
     37     -12.4841      2.00000
     38     -12.4824      2.00000
     39     -12.4805      2.00000
     40     -12.4786      2.00000
     41     -12.4749      2.00000
     42     -12.4732      2.00000
     43     -12.4696      2.00000
     44     -12.4650      2.00000
     45     -12.4628      2.00000
     46     -12.4563      2.00000
     47     -12.4540      2.00000
     48     -12.4476      2.00000
     49     -12.4438      2.00000
     50     -12.4405      2.00000
     51     -12.4351      2.00000
     52     -12.4322      2.00000
     53     -12.4306      2.00000
     54     -12.4273      2.00000
     55     -12.4243      2.00000
     56     -12.4216      2.00000
     57     -12.4197      2.00000
     58     -12.4183      2.00000
     59     -12.4139      2.00000
     60     -12.4093      2.00000
     61     -12.4088      2.00000
     62     -12.4043      2.00000
     63     -12.4006      2.00000
     64     -12.4001      2.00000
     65      -8.6229      2.00000
     66      -8.6008      2.00000
     67      -8.5973      2.00000
     68      -8.5753      2.00000
     69      -8.5687      2.00000
     70      -8.5464      2.00000
     71      -8.5415      2.00000
     72      -8.5383      2.00000
     73      -8.5342      2.00000
     74      -8.5286      2.00000
     75      -8.5166      2.00000
     76      -8.5071      2.00000
     77      -8.4867      2.00000
     78      -8.4795      2.00000
     79      -8.4575      2.00000
     80      -8.4539      2.00000
     81      -8.4515      2.00000
     82      -8.4478      2.00000
     83      -8.4379      2.00000
     84      -8.4286      2.00000
     85      -8.4246      2.00000
     86      -8.4165      2.00000
     87      -8.4107      2.00000
     88      -8.4016      2.00000
     89      -8.3966      2.00000
     90      -8.3925      2.00000
     91      -8.3865      2.00000
     92      -8.3792      2.00000
     93      -8.3717      2.00000
     94      -8.3635      2.00000
     95      -8.3460      2.00000
     96      -8.3302      2.00000
     97      -8.2032      2.00000
     98      -8.1849      2.00000
     99      -8.1725      2.00000
    100      -8.1234      2.00000
    101      -8.0743      2.00000
    102      -8.0583      2.00000
    103      -7.9868      2.00000
    104      -7.9288      2.00000
    105      -7.9169      2.00000
    106      -7.9082      2.00000
    107      -7.8874      2.00000
    108      -7.8498      2.00000
    109      -7.8335      2.00000
    110      -7.8033      2.00000
    111      -7.7609      2.00000
    112      -7.7319      2.00000
    113      -7.7101      2.00000
    114      -7.6291      2.00000
    115      -7.5786      2.00000
    116      -7.5556      2.00000
    117      -7.5317      2.00000
    118      -7.5044      2.00000
    119      -7.4846      2.00000
    120      -7.4334      2.00000
    121      -7.4105      2.00000
    122      -7.3857      2.00000
    123      -7.3733      2.00000
    124      -7.3548      2.00000
    125      -7.3233      2.00000
    126      -7.2947      2.00000
    127      -7.2800      2.00000
    128      -7.2534      2.00000
    129      -7.2454      2.00000
    130      -7.2083      2.00000
    131      -7.2024      2.00000
    132      -7.1655      2.00000
    133      -7.1616      2.00000
    134      -7.1283      2.00000
    135      -7.1059      2.00000
    136      -7.0923      2.00000
    137      -7.0694      2.00000
    138      -7.0429      2.00000
    139      -7.0285      2.00000
    140      -7.0062      2.00000
    141      -6.9758      2.00000
    142      -6.9610      2.00000
    143      -6.9419      2.00000
    144      -6.9293      2.00000
    145      -6.9090      2.00000
    146      -6.8778      2.00000
    147      -6.8619      2.00000
    148      -6.8537      2.00000
    149      -6.8194      2.00000
    150      -6.7939      2.00000
    151      -6.7875      2.00000
    152      -6.7843      2.00000
    153      -6.7732      2.00000
    154      -6.7626      2.00000
    155      -6.7383      2.00000
    156      -6.7316      2.00000
    157      -6.7289      2.00000
    158      -6.7217      2.00000
    159      -6.7199      2.00000
    160      -6.7076      2.00000
    161       0.3316      0.00000
    162       0.3395      0.00000
    163       0.3632      0.00000
    164       0.4158      0.00000
    165       0.4240      0.00000
    166       0.4860      0.00000
    167       0.5590      0.00000
    168       0.5701      0.00000
    169       0.6569      0.00000
    170       0.6614      0.00000
    171       0.6891      0.00000
    172       0.7206      0.00000
    173       0.7328      0.00000
    174       0.7442      0.00000
    175       0.7588      0.00000
    176       0.8161      0.00000
    177       0.8440      0.00000
    178       0.8958      0.00000
    179       0.9487      0.00000
    180       0.9925      0.00000
    181       1.0071      0.00000
    182       1.0417      0.00000
    183       1.0980      0.00000
    184       1.1427      0.00000
    185       1.1649      0.00000
    186       1.1840      0.00000
    187       1.1986      0.00000
    188       1.2502      0.00000
    189       1.2786      0.00000
    190       1.3270      0.00000
    191       1.3532      0.00000
    192       1.3677      0.00000
    193       1.3951      0.00000
    194       1.4183      0.00000
    195       1.4379      0.00000
    196       1.4965      0.00000
    197       1.5084      0.00000
    198       1.5446      0.00000
    199       1.5540      0.00000
    200       1.5769      0.00000
    201       1.6337      0.00000
    202       1.6373      0.00000
    203       1.7081      0.00000
    204       1.7272      0.00000
    205       1.7470      0.00000
    206       1.7855      0.00000
    207       1.8322      0.00000
    208       1.8439      0.00000
    209       1.8469      0.00000
    210       1.9059      0.00000
    211       1.9239      0.00000
    212       1.9607      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.4434      2.00000
      2     -21.4364      2.00000
      3     -21.4236      2.00000
      4     -21.4073      2.00000
      5     -21.3886      2.00000
      6     -21.3689      2.00000
      7     -21.3498      2.00000
      8     -21.3429      2.00000
      9     -21.3427      2.00000
     10     -21.3391      2.00000
     11     -21.3379      2.00000
     12     -21.3327      2.00000
     13     -21.3311      2.00000
     14     -21.3282      2.00000
     15     -21.3212      2.00000
     16     -21.3195      2.00000
     17     -21.3147      2.00000
     18     -21.3101      2.00000
     19     -21.3075      2.00000
     20     -21.3027      2.00000
     21     -21.2981      2.00000
     22     -21.2974      2.00000
     23     -21.2941      2.00000
     24     -21.2907      2.00000
     25     -21.2879      2.00000
     26     -21.2877      2.00000
     27     -21.2834      2.00000
     28     -21.2706      2.00000
     29     -21.2585      2.00000
     30     -21.2485      2.00000
     31     -21.2410      2.00000
     32     -21.2352      2.00000
     33     -12.7413      2.00000
     34     -12.7413      2.00000
     35     -12.7382      2.00000
     36     -12.7375      2.00000
     37     -12.7362      2.00000
     38     -12.7319      2.00000
     39     -12.7265      2.00000
     40     -12.7235      2.00000
     41     -12.7224      2.00000
     42     -12.7216      2.00000
     43     -12.7203      2.00000
     44     -12.7186      2.00000
     45     -12.7180      2.00000
     46     -12.7179      2.00000
     47     -12.7126      2.00000
     48     -12.7119      2.00000
     49     -12.7056      2.00000
     50     -12.7051      2.00000
     51     -12.6997      2.00000
     52     -12.6983      2.00000
     53     -12.6953      2.00000
     54     -12.6934      2.00000
     55     -12.6922      2.00000
     56     -12.6920      2.00000
     57     -12.6903      2.00000
     58     -12.6900      2.00000
     59     -12.6896      2.00000
     60     -12.6895      2.00000
     61     -12.6852      2.00000
     62     -12.6849      2.00000
     63     -12.6801      2.00000
     64     -12.6800      2.00000
     65      -8.1579      2.00000
     66      -8.1579      2.00000
     67      -8.1443      2.00000
     68      -8.1442      2.00000
     69      -8.1244      2.00000
     70      -8.1232      2.00000
     71      -8.1117      2.00000
     72      -8.1115      2.00000
     73      -8.1059      2.00000
     74      -8.1056      2.00000
     75      -8.1029      2.00000
     76      -8.1002      2.00000
     77      -8.0940      2.00000
     78      -8.0938      2.00000
     79      -8.0861      2.00000
     80      -8.0842      2.00000
     81      -8.0829      2.00000
     82      -8.0829      2.00000
     83      -8.0767      2.00000
     84      -8.0766      2.00000
     85      -8.0724      2.00000
     86      -8.0646      2.00000
     87      -8.0492      2.00000
     88      -8.0439      2.00000
     89      -8.0393      2.00000
     90      -8.0293      2.00000
     91      -8.0091      2.00000
     92      -7.9970      2.00000
     93      -7.9775      2.00000
     94      -7.9396      2.00000
     95      -7.9199      2.00000
     96      -7.9147      2.00000
     97      -7.9011      2.00000
     98      -7.8904      2.00000
     99      -7.8160      2.00000
    100      -7.8136      2.00000
    101      -7.8132      2.00000
    102      -7.7577      2.00000
    103      -7.7057      2.00000
    104      -7.6966      2.00000
    105      -7.6898      2.00000
    106      -7.6778      2.00000
    107      -7.6717      2.00000
    108      -7.6703      2.00000
    109      -7.6639      2.00000
    110      -7.6530      2.00000
    111      -7.6339      2.00000
    112      -7.6129      2.00000
    113      -7.5814      2.00000
    114      -7.5631      2.00000
    115      -7.5557      2.00000
    116      -7.5365      2.00000
    117      -7.5050      2.00000
    118      -7.4571      2.00000
    119      -7.4477      2.00000
    120      -7.4256      2.00000
    121      -7.4213      2.00000
    122      -7.4112      2.00000
    123      -7.4025      2.00000
    124      -7.3644      2.00000
    125      -7.3384      2.00000
    126      -7.3136      2.00000
    127      -7.2821      2.00000
    128      -7.2631      2.00000
    129      -7.2362      2.00000
    130      -7.2064      2.00000
    131      -7.1968      2.00000
    132      -7.1460      2.00000
    133      -7.1337      2.00000
    134      -7.1096      2.00000
    135      -7.1008      2.00000
    136      -7.0705      2.00000
    137      -7.0279      2.00000
    138      -7.0198      2.00000
    139      -7.0027      2.00000
    140      -6.9975      2.00000
    141      -6.9697      2.00000
    142      -6.9298      2.00000
    143      -6.9283      2.00000
    144      -6.9183      2.00000
    145      -6.9179      2.00000
    146      -6.8932      2.00000
    147      -6.8661      2.00000
    148      -6.8589      2.00000
    149      -6.8588      2.00000
    150      -6.8570      2.00000
    151      -6.8433      2.00000
    152      -6.8265      2.00000
    153      -6.8229      2.00000
    154      -6.8227      2.00000
    155      -6.8144      2.00000
    156      -6.8132      2.00000
    157      -6.8056      2.00000
    158      -6.7998      2.00000
    159      -6.7956      2.00000
    160      -6.7908      2.00000
    161       0.3083      0.00000
    162       0.3093      0.00000
    163       0.3385      0.00000
    164       0.3424      0.00000
    165       0.3910      0.00000
    166       0.4004      0.00000
    167       0.4454      0.00000
    168       0.4464      0.00000
    169       0.4557      0.00000
    170       0.4559      0.00000
    171       0.4577      0.00000
    172       0.4666      0.00000
    173       0.4732      0.00000
    174       0.4799      0.00000
    175       0.4855      0.00000
    176       0.4864      0.00000
    177       0.4923      0.00000
    178       0.4956      0.00000
    179       0.5003      0.00000
    180       0.5022      0.00000
    181       0.5036      0.00000
    182       0.5199      0.00000
    183       0.5225      0.00000
    184       0.5588      0.00000
    185       0.6093      0.00000
    186       0.6963      0.00000
    187       0.8278      0.00000
    188       0.8825      0.00000
    189       0.8983      0.00000
    190       0.9592      0.00000
    191       0.9609      0.00000
    192       0.9775      0.00000
    193       0.9971      0.00000
    194       1.0297      0.00000
    195       1.0308      0.00000
    196       1.0589      0.00000
    197       1.0594      0.00000
    198       1.1071      0.00000
    199       1.1292      0.00000
    200       1.1353      0.00000
    201       1.1835      0.00000
    202       1.2313      0.00000
    203       1.2540      0.00000
    204       1.2636      0.00000
    205       1.2771      0.00000
    206       1.3306      0.00000
    207       1.3851      0.00000
    208       1.4047      0.00000
    209       1.4160      0.00000
    210       1.4557      0.00000
    211       1.4694      0.00000
    212       1.5316      0.00000

 k-point     5 :       0.2000   -0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.4377      2.00000
      2     -21.4309      2.00000
      3     -21.4184      2.00000
      4     -21.4024      2.00000
      5     -21.3843      2.00000
      6     -21.3701      2.00000
      7     -21.3653      2.00000
      8     -21.3650      2.00000
      9     -21.3553      2.00000
     10     -21.3475      2.00000
     11     -21.3425      2.00000
     12     -21.3317      2.00000
     13     -21.3284      2.00000
     14     -21.3211      2.00000
     15     -21.3185      2.00000
     16     -21.3162      2.00000
     17     -21.3152      2.00000
     18     -21.3100      2.00000
     19     -21.3074      2.00000
     20     -21.3026      2.00000
     21     -21.3006      2.00000
     22     -21.2995      2.00000
     23     -21.2911      2.00000
     24     -21.2865      2.00000
     25     -21.2819      2.00000
     26     -21.2768      2.00000
     27     -21.2720      2.00000
     28     -21.2710      2.00000
     29     -21.2602      2.00000
     30     -21.2505      2.00000
     31     -21.2432      2.00000
     32     -21.2375      2.00000
     33     -12.7462      2.00000
     34     -12.7452      2.00000
     35     -12.7415      2.00000
     36     -12.7382      2.00000
     37     -12.7355      2.00000
     38     -12.7352      2.00000
     39     -12.7330      2.00000
     40     -12.7301      2.00000
     41     -12.7294      2.00000
     42     -12.7246      2.00000
     43     -12.7239      2.00000
     44     -12.7191      2.00000
     45     -12.7180      2.00000
     46     -12.7142      2.00000
     47     -12.7128      2.00000
     48     -12.7109      2.00000
     49     -12.7078      2.00000
     50     -12.7065      2.00000
     51     -12.7039      2.00000
     52     -12.7008      2.00000
     53     -12.6992      2.00000
     54     -12.6953      2.00000
     55     -12.6921      2.00000
     56     -12.6911      2.00000
     57     -12.6895      2.00000
     58     -12.6870      2.00000
     59     -12.6831      2.00000
     60     -12.6821      2.00000
     61     -12.6768      2.00000
     62     -12.6750      2.00000
     63     -12.6721      2.00000
     64     -12.6683      2.00000
     65      -8.1921      2.00000
     66      -8.1726      2.00000
     67      -8.1428      2.00000
     68      -8.1420      2.00000
     69      -8.1168      2.00000
     70      -8.1141      2.00000
     71      -8.1080      2.00000
     72      -8.1041      2.00000
     73      -8.1009      2.00000
     74      -8.0983      2.00000
     75      -8.0964      2.00000
     76      -8.0962      2.00000
     77      -8.0946      2.00000
     78      -8.0920      2.00000
     79      -8.0913      2.00000
     80      -8.0802      2.00000
     81      -8.0787      2.00000
     82      -8.0754      2.00000
     83      -8.0732      2.00000
     84      -8.0712      2.00000
     85      -8.0591      2.00000
     86      -8.0560      2.00000
     87      -8.0477      2.00000
     88      -8.0398      2.00000
     89      -8.0361      2.00000
     90      -8.0296      2.00000
     91      -8.0179      2.00000
     92      -7.9910      2.00000
     93      -7.9653      2.00000
     94      -7.9551      2.00000
     95      -7.9244      2.00000
     96      -7.9200      2.00000
     97      -7.9006      2.00000
     98      -7.8537      2.00000
     99      -7.8520      2.00000
    100      -7.8387      2.00000
    101      -7.8318      2.00000
    102      -7.8061      2.00000
    103      -7.7963      2.00000
    104      -7.7808      2.00000
    105      -7.7639      2.00000
    106      -7.7487      2.00000
    107      -7.7249      2.00000
    108      -7.7132      2.00000
    109      -7.6647      2.00000
    110      -7.6408      2.00000
    111      -7.6013      2.00000
    112      -7.5873      2.00000
    113      -7.5334      2.00000
    114      -7.5115      2.00000
    115      -7.4767      2.00000
    116      -7.4522      2.00000
    117      -7.4486      2.00000
    118      -7.4439      2.00000
    119      -7.4239      2.00000
    120      -7.4211      2.00000
    121      -7.3902      2.00000
    122      -7.3851      2.00000
    123      -7.3610      2.00000
    124      -7.3392      2.00000
    125      -7.3229      2.00000
    126      -7.2922      2.00000
    127      -7.2887      2.00000
    128      -7.2376      2.00000
    129      -7.2288      2.00000
    130      -7.2177      2.00000
    131      -7.1881      2.00000
    132      -7.1452      2.00000
    133      -7.1235      2.00000
    134      -7.1015      2.00000
    135      -7.0931      2.00000
    136      -7.0635      2.00000
    137      -7.0306      2.00000
    138      -7.0169      2.00000
    139      -7.0037      2.00000
    140      -6.9959      2.00000
    141      -6.9741      2.00000
    142      -6.9406      2.00000
    143      -6.9327      2.00000
    144      -6.9215      2.00000
    145      -6.9134      2.00000
    146      -6.9101      2.00000
    147      -6.8862      2.00000
    148      -6.8674      2.00000
    149      -6.8659      2.00000
    150      -6.8620      2.00000
    151      -6.8527      2.00000
    152      -6.8484      2.00000
    153      -6.8403      2.00000
    154      -6.8309      2.00000
    155      -6.8268      2.00000
    156      -6.8152      2.00000
    157      -6.8147      2.00000
    158      -6.8077      2.00000
    159      -6.8038      2.00000
    160      -6.8028      2.00000
    161       0.2330      0.00000
    162       0.2732      0.00000
    163       0.2768      0.00000
    164       0.2950      0.00000
    165       0.3255      0.00000
    166       0.3437      0.00000
    167       0.3648      0.00000
    168       0.4042      0.00000
    169       0.4136      0.00000
    170       0.4258      0.00000
    171       0.4423      0.00000
    172       0.4536      0.00000
    173       0.4595      0.00000
    174       0.4875      0.00000
    175       0.4937      0.00000
    176       0.5078      0.00000
    177       0.5194      0.00000
    178       0.5316      0.00000
    179       0.5627      0.00000
    180       0.5736      0.00000
    181       0.6152      0.00000
    182       0.6530      0.00000
    183       0.6806      0.00000
    184       0.6889      0.00000
    185       0.7189      0.00000
    186       0.7454      0.00000
    187       0.8050      0.00000
    188       0.8471      0.00000
    189       0.8512      0.00000
    190       0.8790      0.00000
    191       0.9127      0.00000
    192       0.9205      0.00000
    193       0.9450      0.00000
    194       0.9722      0.00000
    195       1.0160      0.00000
    196       1.0306      0.00000
    197       1.0798      0.00000
    198       1.0857      0.00000
    199       1.1444      0.00000
    200       1.2053      0.00000
    201       1.2249      0.00000
    202       1.2353      0.00000
    203       1.2452      0.00000
    204       1.2962      0.00000
    205       1.3210      0.00000
    206       1.3613      0.00000
    207       1.3762      0.00000
    208       1.4015      0.00000
    209       1.4360      0.00000
    210       1.4457      0.00000
    211       1.4910      0.00000
    212       1.5199      0.00000

 k-point     6 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.4217      2.00000
      2     -21.4154      2.00000
      3     -21.4037      2.00000
      4     -21.3979      2.00000
      5     -21.3922      2.00000
      6     -21.3890      2.00000
      7     -21.3812      2.00000
      8     -21.3726      2.00000
      9     -21.3671      2.00000
     10     -21.3555      2.00000
     11     -21.3514      2.00000
     12     -21.3381      2.00000
     13     -21.3365      2.00000
     14     -21.3243      2.00000
     15     -21.3210      2.00000
     16     -21.3150      2.00000
     17     -21.3098      2.00000
     18     -21.3089      2.00000
     19     -21.3059      2.00000
     20     -21.3024      2.00000
     21     -21.2983      2.00000
     22     -21.2894      2.00000
     23     -21.2876      2.00000
     24     -21.2788      2.00000
     25     -21.2754      2.00000
     26     -21.2689      2.00000
     27     -21.2652      2.00000
     28     -21.2615      2.00000
     29     -21.2567      2.00000
     30     -21.2560      2.00000
     31     -21.2499      2.00000
     32     -21.2445      2.00000
     33     -12.7504      2.00000
     34     -12.7490      2.00000
     35     -12.7470      2.00000
     36     -12.7451      2.00000
     37     -12.7431      2.00000
     38     -12.7403      2.00000
     39     -12.7367      2.00000
     40     -12.7350      2.00000
     41     -12.7310      2.00000
     42     -12.7282      2.00000
     43     -12.7265      2.00000
     44     -12.7223      2.00000
     45     -12.7207      2.00000
     46     -12.7178      2.00000
     47     -12.7140      2.00000
     48     -12.7128      2.00000
     49     -12.7087      2.00000
     50     -12.7064      2.00000
     51     -12.7043      2.00000
     52     -12.7003      2.00000
     53     -12.6979      2.00000
     54     -12.6964      2.00000
     55     -12.6921      2.00000
     56     -12.6880      2.00000
     57     -12.6864      2.00000
     58     -12.6796      2.00000
     59     -12.6774      2.00000
     60     -12.6724      2.00000
     61     -12.6680      2.00000
     62     -12.6658      2.00000
     63     -12.6605      2.00000
     64     -12.6603      2.00000
     65      -8.1964      2.00000
     66      -8.1762      2.00000
     67      -8.1740      2.00000
     68      -8.1521      2.00000
     69      -8.1394      2.00000
     70      -8.1160      2.00000
     71      -8.1019      2.00000
     72      -8.1016      2.00000
     73      -8.0958      2.00000
     74      -8.0915      2.00000
     75      -8.0912      2.00000
     76      -8.0886      2.00000
     77      -8.0838      2.00000
     78      -8.0834      2.00000
     79      -8.0808      2.00000
     80      -8.0781      2.00000
     81      -8.0730      2.00000
     82      -8.0719      2.00000
     83      -8.0667      2.00000
     84      -8.0550      2.00000
     85      -8.0466      2.00000
     86      -8.0426      2.00000
     87      -8.0292      2.00000
     88      -8.0176      2.00000
     89      -8.0140      2.00000
     90      -8.0000      2.00000
     91      -7.9936      2.00000
     92      -7.9811      2.00000
     93      -7.9788      2.00000
     94      -7.9667      2.00000
     95      -7.9546      2.00000
     96      -7.9422      2.00000
     97      -7.9338      2.00000
     98      -7.9304      2.00000
     99      -7.9122      2.00000
    100      -7.9076      2.00000
    101      -7.8806      2.00000
    102      -7.8425      2.00000
    103      -7.8306      2.00000
    104      -7.7791      2.00000
    105      -7.7685      2.00000
    106      -7.7534      2.00000
    107      -7.7394      2.00000
    108      -7.7141      2.00000
    109      -7.6962      2.00000
    110      -7.6678      2.00000
    111      -7.6178      2.00000
    112      -7.6028      2.00000
    113      -7.5779      2.00000
    114      -7.5063      2.00000
    115      -7.4652      2.00000
    116      -7.4523      2.00000
    117      -7.4278      2.00000
    118      -7.4083      2.00000
    119      -7.3864      2.00000
    120      -7.3494      2.00000
    121      -7.3317      2.00000
    122      -7.3059      2.00000
    123      -7.2956      2.00000
    124      -7.2759      2.00000
    125      -7.2516      2.00000
    126      -7.2320      2.00000
    127      -7.2148      2.00000
    128      -7.2051      2.00000
    129      -7.1872      2.00000
    130      -7.1581      2.00000
    131      -7.1569      2.00000
    132      -7.1288      2.00000
    133      -7.1237      2.00000
    134      -7.0976      2.00000
    135      -7.0904      2.00000
    136      -7.0702      2.00000
    137      -7.0509      2.00000
    138      -7.0286      2.00000
    139      -7.0235      2.00000
    140      -7.0016      2.00000
    141      -6.9899      2.00000
    142      -6.9755      2.00000
    143      -6.9626      2.00000
    144      -6.9420      2.00000
    145      -6.9414      2.00000
    146      -6.9272      2.00000
    147      -6.9102      2.00000
    148      -6.9096      2.00000
    149      -6.8848      2.00000
    150      -6.8702      2.00000
    151      -6.8680      2.00000
    152      -6.8532      2.00000
    153      -6.8510      2.00000
    154      -6.8462      2.00000
    155      -6.8396      2.00000
    156      -6.8358      2.00000
    157      -6.8306      2.00000
    158      -6.8237      2.00000
    159      -6.8101      2.00000
    160      -6.8073      2.00000
    161       0.1912      0.00000
    162       0.1929      0.00000
    163       0.2126      0.00000
    164       0.2367      0.00000
    165       0.2492      0.00000
    166       0.2970      0.00000
    167       0.3148      0.00000
    168       0.3559      0.00000
    169       0.4208      0.00000
    170       0.4232      0.00000
    171       0.4824      0.00000
    172       0.4952      0.00000
    173       0.5033      0.00000
    174       0.5187      0.00000
    175       0.5211      0.00000
    176       0.5369      0.00000
    177       0.5552      0.00000
    178       0.5583      0.00000
    179       0.5889      0.00000
    180       0.6129      0.00000
    181       0.6486      0.00000
    182       0.6880      0.00000
    183       0.7106      0.00000
    184       0.7393      0.00000
    185       0.7588      0.00000
    186       0.7735      0.00000
    187       0.8030      0.00000
    188       0.8500      0.00000
    189       0.8838      0.00000
    190       0.9007      0.00000
    191       0.9109      0.00000
    192       0.9390      0.00000
    193       0.9875      0.00000
    194       1.0191      0.00000
    195       1.0361      0.00000
    196       1.0461      0.00000
    197       1.0593      0.00000
    198       1.0855      0.00000
    199       1.1390      0.00000
    200       1.1483      0.00000
    201       1.1937      0.00000
    202       1.2259      0.00000
    203       1.2526      0.00000
    204       1.2898      0.00000
    205       1.3455      0.00000
    206       1.3627      0.00000
    207       1.3798      0.00000
    208       1.4158      0.00000
    209       1.4396      0.00000
    210       1.4491      0.00000
    211       1.4867      0.00000
    212       1.5123      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.3502      2.00000
      2     -21.3470      2.00000
      3     -21.3403      2.00000
      4     -21.3318      2.00000
      5     -21.3224      2.00000
      6     -21.3126      2.00000
      7     -21.3033      2.00000
      8     -21.2964      2.00000
      9     -21.2962      2.00000
     10     -21.2955      2.00000
     11     -21.2954      2.00000
     12     -21.2943      2.00000
     13     -21.2923      2.00000
     14     -21.2916      2.00000
     15     -21.2886      2.00000
     16     -21.2875      2.00000
     17     -21.2875      2.00000
     18     -21.2845      2.00000
     19     -21.2832      2.00000
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     21     -21.2804      2.00000
     22     -21.2792      2.00000
     23     -21.2776      2.00000
     24     -21.2767      2.00000
     25     -21.2753      2.00000
     26     -21.2743      2.00000
     27     -21.2736      2.00000
     28     -21.2729      2.00000
     29     -21.2720      2.00000
     30     -21.2701      2.00000
     31     -21.2695      2.00000
     32     -21.2691      2.00000
     33     -13.0881      2.00000
     34     -13.0880      2.00000
     35     -13.0846      2.00000
     36     -13.0838      2.00000
     37     -13.0835      2.00000
     38     -13.0833      2.00000
     39     -13.0830      2.00000
     40     -13.0814      2.00000
     41     -13.0810      2.00000
     42     -13.0801      2.00000
     43     -13.0799      2.00000
     44     -13.0785      2.00000
     45     -13.0744      2.00000
     46     -13.0743      2.00000
     47     -13.0670      2.00000
     48     -13.0670      2.00000
     49     -13.0590      2.00000
     50     -13.0590      2.00000
     51     -13.0520      2.00000
     52     -13.0519      2.00000
     53     -13.0471      2.00000
     54     -13.0468      2.00000
     55     -13.0452      2.00000
     56     -13.0450      2.00000
     57     -13.0429      2.00000
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     59     -13.0420      2.00000
     60     -13.0419      2.00000
     61     -13.0388      2.00000
     62     -13.0387      2.00000
     63     -13.0379      2.00000
     64     -13.0378      2.00000
     65      -7.6016      2.00000
     66      -7.6011      2.00000
     67      -7.5912      2.00000
     68      -7.5902      2.00000
     69      -7.5793      2.00000
     70      -7.5781      2.00000
     71      -7.5763      2.00000
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     80      -7.5594      2.00000
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    115      -7.2188      2.00000
    116      -7.2102      2.00000
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    120      -7.1886      2.00000
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    138      -7.0830      2.00000
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    140      -7.0751      2.00000
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    142      -7.0668      2.00000
    143      -7.0647      2.00000
    144      -7.0609      2.00000
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    147      -7.0502      2.00000
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    150      -7.0396      2.00000
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    160      -6.9536      2.00000
    161      -0.1433      0.00000
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    164      -0.0941      0.00000
    165      -0.0388      0.00000
    166      -0.0302      0.00000
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    168       0.0483      0.00000
    169       0.1080      0.00000
    170       0.1380      0.00000
    171       0.1761      0.00000
    172       0.2028      0.00000
    173       0.2416      0.00000
    174       0.2436      0.00000
    175       0.2488      0.00000
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    209       0.7209      0.00000
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    211       0.7517      0.00000
    212       0.7714      0.00000

 k-point     8 :       0.2000   -0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.3470      2.00000
      2     -21.3439      2.00000
      3     -21.3375      2.00000
      4     -21.3293      2.00000
      5     -21.3202      2.00000
      6     -21.3111      2.00000
      7     -21.3103      2.00000
      8     -21.3085      2.00000
      9     -21.3047      2.00000
     10     -21.3016      2.00000
     11     -21.2994      2.00000
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     13     -21.2932      2.00000
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     15     -21.2867      2.00000
     16     -21.2854      2.00000
     17     -21.2848      2.00000
     18     -21.2835      2.00000
     19     -21.2820      2.00000
     20     -21.2813      2.00000
     21     -21.2797      2.00000
     22     -21.2790      2.00000
     23     -21.2775      2.00000
     24     -21.2761      2.00000
     25     -21.2756      2.00000
     26     -21.2732      2.00000
     27     -21.2727      2.00000
     28     -21.2712      2.00000
     29     -21.2707      2.00000
     30     -21.2690      2.00000
     31     -21.2679      2.00000
     32     -21.2678      2.00000
     33     -13.0977      2.00000
     34     -13.0970      2.00000
     35     -13.0951      2.00000
     36     -13.0943      2.00000
     37     -13.0901      2.00000
     38     -13.0889      2.00000
     39     -13.0845      2.00000
     40     -13.0831      2.00000
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     42     -13.0780      2.00000
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     45     -13.0721      2.00000
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     59     -13.0358      2.00000
     60     -13.0358      2.00000
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     63     -13.0232      2.00000
     64     -13.0227      2.00000
     65      -7.6494      2.00000
     66      -7.6350      2.00000
     67      -7.6280      2.00000
     68      -7.6245      2.00000
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     70      -7.5975      2.00000
     71      -7.5887      2.00000
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     80      -7.5393      2.00000
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     87      -7.4867      2.00000
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    183       0.3243      0.00000
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    189       0.4295      0.00000
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    209       0.7527      0.00000
    210       0.7629      0.00000
    211       0.7667      0.00000
    212       0.7821      0.00000

 k-point     9 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.3381      2.00000
      2     -21.3354      2.00000
      3     -21.3296      2.00000
      4     -21.3251      2.00000
      5     -21.3233      2.00000
      6     -21.3218      2.00000
      7     -21.3179      2.00000
      8     -21.3138      2.00000
      9     -21.3115      2.00000
     10     -21.3055      2.00000
     11     -21.3041      2.00000
     12     -21.2978      2.00000
     13     -21.2965      2.00000
     14     -21.2911      2.00000
     15     -21.2894      2.00000
     16     -21.2859      2.00000
     17     -21.2837      2.00000
     18     -21.2816      2.00000
     19     -21.2796      2.00000
     20     -21.2795      2.00000
     21     -21.2790      2.00000
     22     -21.2774      2.00000
     23     -21.2765      2.00000
     24     -21.2745      2.00000
     25     -21.2733      2.00000
     26     -21.2722      2.00000
     27     -21.2707      2.00000
     28     -21.2702      2.00000
     29     -21.2684      2.00000
     30     -21.2679      2.00000
     31     -21.2658      2.00000
     32     -21.2657      2.00000
     33     -13.1062      2.00000
     34     -13.1058      2.00000
     35     -13.1032      2.00000
     36     -13.1026      2.00000
     37     -13.0970      2.00000
     38     -13.0962      2.00000
     39     -13.0896      2.00000
     40     -13.0887      2.00000
     41     -13.0822      2.00000
     42     -13.0813      2.00000
     43     -13.0757      2.00000
     44     -13.0749      2.00000
     45     -13.0705      2.00000
     46     -13.0699      2.00000
     47     -13.0660      2.00000
     48     -13.0658      2.00000
     49     -13.0618      2.00000
     50     -13.0617      2.00000
     51     -13.0577      2.00000
     52     -13.0574      2.00000
     53     -13.0525      2.00000
     54     -13.0520      2.00000
     55     -13.0455      2.00000
     56     -13.0448      2.00000
     57     -13.0369      2.00000
     58     -13.0362      2.00000
     59     -13.0277      2.00000
     60     -13.0272      2.00000
     61     -13.0194      2.00000
     62     -13.0191      2.00000
     63     -13.0125      2.00000
     64     -13.0125      2.00000
     65      -7.6788      2.00000
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     67      -7.6625      2.00000
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     70      -7.6101      2.00000
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     80      -7.5294      2.00000
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     84      -7.4925      2.00000
     85      -7.4801      2.00000
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     88      -7.4514      2.00000
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    161       0.0097      0.00000
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    171       0.1373      0.00000
    172       0.1395      0.00000
    173       0.1463      0.00000
    174       0.1633      0.00000
    175       0.1736      0.00000
    176       0.1823      0.00000
    177       0.1956      0.00000
    178       0.2081      0.00000
    179       0.2272      0.00000
    180       0.2449      0.00000
    181       0.2510      0.00000
    182       0.2857      0.00000
    183       0.3002      0.00000
    184       0.3279      0.00000
    185       0.3494      0.00000
    186       0.3647      0.00000
    187       0.3802      0.00000
    188       0.4107      0.00000
    189       0.4199      0.00000
    190       0.4356      0.00000
    191       0.4480      0.00000
    192       0.4537      0.00000
    193       0.4649      0.00000
    194       0.4697      0.00000
    195       0.4807      0.00000
    196       0.4995      0.00000
    197       0.5153      0.00000
    198       0.5358      0.00000
    199       0.5628      0.00000
    200       0.6087      0.00000
    201       0.6231      0.00000
    202       0.6420      0.00000
    203       0.6919      0.00000
    204       0.6934      0.00000
    205       0.7123      0.00000
    206       0.7189      0.00000
    207       0.7224      0.00000
    208       0.7396      0.00000
    209       0.7532      0.00000
    210       0.7600      0.00000
    211       0.7649      0.00000
    212       0.7805      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
 10.248  13.629  -0.000  -0.005   0.000   0.000   0.019  -0.000
 13.629  18.124  -0.000  -0.006   0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.356   0.000   0.000   8.521  -0.000  -0.000
 -0.005  -0.006   0.000  -4.386  -0.000  -0.000   8.567   0.000
  0.000   0.000   0.000  -0.000  -4.356  -0.000   0.000   8.521
  0.000   0.000   8.521  -0.000  -0.000 -18.803   0.000   0.000
  0.019   0.025  -0.000   8.567   0.000   0.000 -18.869  -0.000
 -0.000  -0.000  -0.000   0.000   8.521   0.000  -0.000 -18.803
 total augmentation occupancy for first ion, spin component:           1
  8.584  -3.838  -0.002  -1.187   0.002  -0.000  -0.224   0.000
 -3.838   1.840   0.002   0.762  -0.001   0.000   0.136  -0.000
 -0.002   0.002   1.180  -0.000   0.001   0.073  -0.000   0.000
 -1.187   0.762  -0.000   2.362   0.001  -0.000   0.247   0.000
  0.002  -0.001   0.001   0.001   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      6.6238: real time      6.6787
    FORLOC:  cpu time      0.5996: real time      0.6027
    FORNL :  cpu time     44.1615: real time     44.5599
    STRESS:  cpu time    231.1256: real time    233.0332
    FORCOR:  cpu time      1.6196: real time      1.6273
    FORHAR:  cpu time      0.9100: real time      0.9143
    MIXING:  cpu time      0.1901: real time      0.1911
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -6.25802

 E6    (eV) :    -4.6761
 E8    (eV) :    -1.5820
 % E8        : 25.28
    FORVDW:  cpu time      0.5776: real time      0.5809

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   155.83732   155.83732   155.83732
  Ewald  438638.33652************448620.52272  -221.23001     0.00000     0.00000
  Hartree444309.67098************447324.89795  -157.12534    -0.00000     0.00000
  E(xc)   -1253.62858 -1253.45040 -1206.15003    -0.34972     0.00000     0.00000
  Local  ************888437.39488************   378.22466    -0.00000    -0.00000
  n-local  -446.06077  -446.02144  -617.42485     0.07572     0.00392     0.00202
  augment    19.12885    19.14271    17.07906    -0.03396     0.00000    -0.00001
  Kinetic  5601.97200  5601.12018  4623.75033     0.36736     0.02467     0.00125
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.91829    -7.39620    -6.97535    -0.03221     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.05585     0.20879    -0.00402    -0.10350     0.00000     0.00000
  in kB       0.03059     0.11435    -0.00220    -0.05668     0.00000     0.00000
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2925.52
      direct lattice vectors                 reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -43.659090861 73.770999458  0.000000000     0.000000000  0.013555462  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     9.339316727 85.722089195  4.246223031     0.124420510  0.013555462  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.238E+02 0.151E+04 -.136E+03   0.238E+02 -.151E+04 0.143E+03   0.235E-01 -.430E-01 -.672E+01   0.533E-03 -.931E-03 -.169E-02
   0.238E+02 -.151E+04 -.136E+03   -.238E+02 0.151E+04 0.143E+03   -.235E-01 0.430E-01 -.672E+01   -.533E-03 0.931E-03 -.169E-02
   0.827E+01 -.126E+04 -.133E+03   -.827E+01 0.126E+04 0.140E+03   0.227E-03 0.428E-03 -.686E+01   -.343E-03 -.356E-02 -.406E-03
   0.997E-02 0.558E+03 -.133E+03   -.998E-02 -.558E+03 0.140E+03   -.487E-05 -.101E-03 -.686E+01   0.254E-04 0.164E-02 0.262E-03
   0.140E+00 -.660E+03 -.133E+03   -.140E+00 0.660E+03 0.140E+03   -.153E-05 0.137E-03 -.686E+01   0.169E-03 -.202E-02 0.734E-03
   -.148E-01 0.355E+03 -.133E+03   0.149E-01 -.355E+03 0.140E+03   -.657E-05 -.197E-04 -.686E+01   -.379E-04 0.113E-02 -.234E-04
   -.713E-03 0.508E+02 -.133E+03   0.702E-03 -.508E+02 0.140E+03   -.246E-05 0.601E-05 -.686E+01   0.119E-04 0.163E-03 -.290E-03
   0.394E-02 0.152E+03 -.133E+03   -.398E-02 -.152E+03 0.140E+03   -.554E-05 0.984E-05 -.686E+01   0.377E-04 0.504E-03 -.222E-03
   -.394E-02 -.152E+03 -.133E+03   0.398E-02 0.152E+03 0.140E+03   0.554E-05 -.984E-05 -.686E+01   -.377E-04 -.504E-03 -.222E-03
   0.313E-01 0.457E+03 -.133E+03   -.313E-01 -.457E+03 0.140E+03   -.836E-05 -.615E-04 -.686E+01   0.487E-04 0.145E-02 0.616E-04
   -.162E+01 -.139E+04 -.135E+03   0.162E+01 0.139E+04 0.142E+03   0.596E-02 0.312E-01 -.679E+01   0.130E-03 -.193E-02 -.111E-02
   0.713E-03 -.508E+02 -.133E+03   -.702E-03 0.508E+02 0.140E+03   0.246E-05 -.601E-05 -.686E+01   -.119E-04 -.163E-03 -.290E-03
   0.148E-01 -.355E+03 -.133E+03   -.149E-01 0.355E+03 0.140E+03   0.657E-05 0.197E-04 -.686E+01   0.379E-04 -.113E-02 -.234E-04
   -.268E+00 -.862E+03 -.133E+03   0.268E+00 0.862E+03 0.140E+03   0.309E-04 0.170E-03 -.686E+01   -.957E-04 -.318E-02 0.723E-03
   -.326E+01 -.116E+04 -.133E+03   0.326E+01 0.116E+04 0.140E+03   0.837E-04 0.489E-03 -.686E+01   0.925E-04 -.428E-02 -.163E-03
   0.189E-02 -.254E+03 -.133E+03   -.187E-02 0.254E+03 0.140E+03   0.398E-05 -.435E-05 -.686E+01   -.296E-04 -.789E-03 -.135E-03
   -.997E-02 -.558E+03 -.133E+03   0.998E-02 0.558E+03 0.140E+03   0.487E-05 0.101E-03 -.686E+01   -.254E-04 -.164E-02 0.262E-03
   -.313E-01 -.457E+03 -.133E+03   0.313E-01 0.457E+03 0.140E+03   0.836E-05 0.615E-04 -.686E+01   -.487E-04 -.145E-02 0.616E-04
   -.182E+00 -.761E+03 -.133E+03   0.182E+00 0.761E+03 0.140E+03   0.104E-04 0.176E-03 -.686E+01   -.284E-04 -.257E-02 0.926E-03
   -.782E+00 -.107E+04 -.133E+03   0.782E+00 0.107E+04 0.140E+03   0.885E-04 0.641E-03 -.686E+01   0.527E-04 -.402E-02 0.101E-03
   0.182E+00 0.761E+03 -.133E+03   -.182E+00 -.761E+03 0.140E+03   -.104E-04 -.176E-03 -.686E+01   0.284E-04 0.257E-02 0.926E-03
   -.189E-02 0.254E+03 -.133E+03   0.187E-02 -.254E+03 0.140E+03   -.398E-05 0.435E-05 -.686E+01   0.296E-04 0.789E-03 -.135E-03
   0.326E+01 0.116E+04 -.133E+03   -.326E+01 -.116E+04 0.140E+03   -.837E-04 -.489E-03 -.686E+01   -.925E-04 0.428E-02 -.163E-03
   -.827E+01 0.126E+04 -.133E+03   0.827E+01 -.126E+04 0.140E+03   -.227E-03 -.428E-03 -.686E+01   0.343E-03 0.356E-02 -.406E-03
   0.257E+02 0.146E+04 -.135E+03   -.257E+02 -.146E+04 0.141E+03   -.716E-02 -.318E-01 -.680E+01   -.621E-03 0.742E-03 -.858E-03
   -.140E+00 0.660E+03 -.133E+03   0.140E+00 -.660E+03 0.140E+03   0.153E-05 -.137E-03 -.686E+01   -.169E-03 0.202E-02 0.734E-03
   -.115E+01 0.964E+03 -.133E+03   0.115E+01 -.964E+03 0.140E+03   -.195E-05 -.106E-03 -.686E+01   -.714E-04 0.374E-02 0.643E-03
   0.115E+01 -.964E+03 -.133E+03   -.115E+01 0.964E+03 0.140E+03   0.195E-05 0.106E-03 -.686E+01   0.714E-04 -.374E-02 0.643E-03
   0.782E+00 0.107E+04 -.133E+03   -.782E+00 -.107E+04 0.140E+03   -.885E-04 -.641E-03 -.686E+01   -.527E-04 0.402E-02 0.101E-03
   0.268E+00 0.862E+03 -.133E+03   -.268E+00 -.862E+03 0.140E+03   -.309E-04 -.170E-03 -.686E+01   0.957E-04 0.318E-02 0.723E-03
   -.257E+02 -.146E+04 -.135E+03   0.257E+02 0.146E+04 0.141E+03   0.716E-02 0.318E-01 -.680E+01   0.621E-03 -.742E-03 -.858E-03
   0.162E+01 0.139E+04 -.135E+03   -.162E+01 -.139E+04 0.142E+03   -.596E-02 -.312E-01 -.679E+01   -.130E-03 0.193E-02 -.111E-02
   0.194E+00 0.267E+03 -.325E+02   -.194E+00 -.267E+03 0.385E+02   0.443E-05 -.129E-03 -.603E+01   0.808E-07 0.103E-02 -.163E-03
   0.593E+00 0.348E+03 -.328E+02   -.591E+00 -.348E+03 0.388E+02   -.272E-02 -.127E-01 -.603E+01   -.433E-04 0.548E-03 -.418E-03
   0.179E-03 -.127E+02 -.325E+02   -.175E-03 0.127E+02 0.385E+02   0.124E-05 0.776E-05 -.603E+01   -.329E-05 -.402E-04 -.385E-04
   0.372E-02 -.888E+02 -.325E+02   -.372E-02 0.888E+02 0.385E+02   0.103E-05 0.295E-04 -.603E+01   0.348E-05 -.303E-03 0.454E-04
   0.643E+01 0.366E+03 -.327E+02   -.644E+01 -.366E+03 0.388E+02   -.319E-03 -.113E-01 -.603E+01   -.996E-04 0.257E-03 -.314E-03
   -.203E+01 0.316E+03 -.325E+02   0.203E+01 -.316E+03 0.385E+02   -.386E-03 0.415E-03 -.603E+01   0.536E-04 0.892E-03 -.267E-03
   0.478E-03 -.634E+02 -.325E+02   -.467E-03 0.634E+02 0.385E+02   0.338E-05 0.136E-04 -.603E+01   -.114E-04 -.203E-03 0.357E-04
   -.249E-02 -.140E+03 -.325E+02   0.250E-02 0.140E+03 0.385E+02   -.285E-05 0.353E-04 -.603E+01   0.186E-05 -.468E-03 0.493E-04
   -.816E+00 -.291E+03 -.325E+02   0.816E+00 0.291E+03 0.385E+02   0.113E-04 0.160E-03 -.603E+01   -.410E-05 -.107E-02 -.192E-03
   -.671E-01 -.216E+03 -.325E+02   0.671E-01 0.216E+03 0.385E+02   0.166E-05 0.619E-04 -.603E+01   -.231E-04 -.846E-03 0.513E-04
   -.681E+01 0.379E+03 -.331E+02   0.680E+01 -.379E+03 0.391E+02   0.126E-01 -.160E-01 -.602E+01   0.957E-04 -.163E-03 -.460E-03
   -.643E+01 -.366E+03 -.327E+02   0.644E+01 0.366E+03 0.388E+02   0.319E-03 0.113E-01 -.603E+01   0.996E-04 -.257E-03 -.314E-03
   -.984E-03 -.381E+02 -.325E+02   0.995E-03 0.381E+02 0.385E+02   0.372E-05 0.147E-04 -.603E+01   -.112E-04 -.125E-03 -.370E-05
   0.681E+01 -.379E+03 -.331E+02   -.680E+01 0.379E+03 0.391E+02   -.126E-01 0.160E-01 -.602E+01   -.957E-04 0.163E-03 -.460E-03
   -.350E-01 0.165E+03 -.325E+02   0.351E-01 -.165E+03 0.385E+02   0.669E-05 -.459E-04 -.603E+01   -.526E-04 0.576E-03 0.119E-03
   0.203E+01 -.316E+03 -.325E+02   -.203E+01 0.316E+03 0.385E+02   0.386E-03 -.415E-03 -.603E+01   -.536E-04 -.892E-03 -.267E-03
   -.288E+00 0.241E+03 -.325E+02   0.288E+00 -.241E+03 0.385E+02   0.427E-05 -.599E-04 -.603E+01   -.255E-04 0.962E-03 -.443E-04
   0.455E-01 0.190E+03 -.325E+02   -.455E-01 -.190E+03 0.385E+02   0.253E-05 -.677E-04 -.603E+01   0.253E-05 0.716E-03 0.145E-03
   0.782E-02 0.114E+03 -.325E+02   -.783E-02 -.114E+03 0.385E+02   -.228E-06 -.444E-04 -.603E+01   0.115E-04 0.404E-03 0.351E-04
   0.350E-01 -.165E+03 -.325E+02   -.351E-01 0.165E+03 0.385E+02   -.669E-05 0.459E-04 -.603E+01   0.526E-04 -.576E-03 0.119E-03
   -.782E-02 -.114E+03 -.325E+02   0.783E-02 0.114E+03 0.385E+02   0.228E-06 0.444E-04 -.603E+01   -.115E-04 -.404E-03 0.351E-04
   0.249E-02 0.140E+03 -.325E+02   -.250E-02 -.140E+03 0.385E+02   0.285E-05 -.353E-04 -.603E+01   -.186E-05 0.468E-03 0.493E-04
   -.478E-03 0.634E+02 -.325E+02   0.467E-03 -.634E+02 0.385E+02   -.338E-05 -.136E-04 -.603E+01   0.114E-04 0.203E-03 0.357E-04
   0.671E-01 0.216E+03 -.325E+02   -.671E-01 -.216E+03 0.385E+02   -.166E-05 -.619E-04 -.603E+01   0.231E-04 0.846E-03 0.513E-04
   0.288E+00 -.241E+03 -.325E+02   -.288E+00 0.241E+03 0.385E+02   -.427E-05 0.599E-04 -.603E+01   0.255E-04 -.962E-03 -.443E-04
   0.816E+00 0.291E+03 -.325E+02   -.816E+00 -.291E+03 0.385E+02   -.113E-04 -.160E-03 -.603E+01   0.410E-05 0.107E-02 -.192E-03
   -.372E-02 0.888E+02 -.325E+02   0.372E-02 -.888E+02 0.385E+02   -.103E-05 -.295E-04 -.603E+01   -.348E-05 0.303E-03 0.454E-04
   -.179E-03 0.127E+02 -.325E+02   0.175E-03 -.127E+02 0.385E+02   -.124E-05 -.776E-05 -.603E+01   0.329E-05 0.402E-04 -.385E-04
   -.593E+00 -.348E+03 -.328E+02   0.591E+00 0.348E+03 0.388E+02   0.272E-02 0.127E-01 -.603E+01   0.433E-04 -.548E-03 -.418E-03
   -.194E+00 -.267E+03 -.325E+02   0.194E+00 0.267E+03 0.385E+02   -.443E-05 0.129E-03 -.603E+01   -.807E-07 -.103E-02 -.163E-03
   0.985E-03 0.381E+02 -.325E+02   -.995E-03 -.381E+02 0.385E+02   -.372E-05 -.147E-04 -.603E+01   0.112E-04 0.125E-03 -.370E-05
   -.455E-01 -.190E+03 -.325E+02   0.455E-01 0.190E+03 0.385E+02   -.253E-05 0.677E-04 -.603E+01   -.253E-05 -.716E-03 0.145E-03
   -.977E+00 -.133E+04 0.141E+03   0.977E+00 0.133E+04 -.179E+03   -.159E-03 0.762E-03 0.372E+02   0.894E-04 -.496E-02 0.124E-02
   -.407E+01 -.146E+04 0.141E+03   0.407E+01 0.146E+04 -.179E+03   -.172E-03 0.900E-03 0.372E+02   0.165E-03 -.538E-02 0.142E-02
   -.198E+01 -.174E+04 0.143E+03   0.200E+01 0.174E+04 -.181E+03   -.146E-01 -.722E-01 0.373E+02   0.126E-03 -.232E-02 0.276E-02
   0.103E+02 -.158E+04 0.141E+03   -.103E+02 0.158E+04 -.178E+03   -.173E-02 0.474E-02 0.372E+02   -.500E-03 -.445E-02 0.178E-02
   0.295E+02 -.189E+04 0.145E+03   -.296E+02 0.189E+04 -.182E+03   0.885E-01 -.746E-01 0.373E+02   -.678E-03 0.119E-02 0.313E-02
   -.336E+00 -.108E+04 0.141E+03   0.336E+00 0.108E+04 -.179E+03   0.820E-04 0.783E-03 0.372E+02   -.123E-03 -.378E-02 -.103E-03
   0.144E+01 -.121E+04 0.141E+03   -.144E+01 0.121E+04 -.179E+03   -.295E-04 0.693E-03 0.372E+02   0.676E-04 -.460E-02 0.432E-03
   -.494E-02 -.190E+03 0.141E+03   0.497E-02 0.190E+03 -.179E+03   0.123E-04 0.861E-04 0.372E+02   -.392E-04 -.540E-03 0.917E-04
   -.227E+00 -.952E+03 0.141E+03   0.227E+00 0.952E+03 -.179E+03   -.106E-04 0.638E-03 0.372E+02   -.560E-04 -.296E-02 -.677E-03
   -.295E+02 0.189E+04 0.145E+03   0.296E+02 -.189E+04 -.182E+03   -.885E-01 0.746E-01 0.373E+02   0.678E-03 -.119E-02 0.313E-02
   -.103E+02 0.158E+04 0.141E+03   0.103E+02 -.158E+04 -.178E+03   0.173E-02 -.474E-02 0.372E+02   0.500E-03 0.445E-02 0.178E-02
   0.198E+01 0.174E+04 0.143E+03   -.200E+01 -.174E+04 -.181E+03   0.146E-01 0.722E-01 0.373E+02   -.126E-03 0.232E-02 0.276E-02
   0.977E+00 0.133E+04 0.141E+03   -.977E+00 -.133E+04 -.179E+03   0.159E-03 -.762E-03 0.372E+02   -.894E-04 0.496E-02 0.124E-02
   0.407E+01 0.146E+04 0.141E+03   -.407E+01 -.146E+04 -.179E+03   0.172E-03 -.900E-03 0.372E+02   -.165E-03 0.538E-02 0.142E-02
   0.336E+00 0.108E+04 0.141E+03   -.336E+00 -.108E+04 -.179E+03   -.820E-04 -.783E-03 0.372E+02   0.123E-03 0.378E-02 -.103E-03
   -.144E+01 0.121E+04 0.141E+03   0.144E+01 -.121E+04 -.179E+03   0.295E-04 -.693E-03 0.372E+02   -.676E-04 0.460E-02 0.432E-03
   -.175E+00 0.825E+03 0.141E+03   0.175E+00 -.825E+03 -.179E+03   0.690E-04 -.456E-03 0.372E+02   -.193E-03 0.219E-02 -.561E-03
   0.227E+00 0.952E+03 0.141E+03   -.227E+00 -.952E+03 -.179E+03   0.106E-04 -.638E-03 0.372E+02   0.560E-04 0.296E-02 -.677E-03
   0.391E-01 0.571E+03 0.141E+03   -.391E-01 -.571E+03 -.179E+03   -.858E-05 -.345E-03 0.372E+02   0.765E-04 0.153E-02 -.581E-04
   0.124E-01 0.698E+03 0.141E+03   -.125E-01 -.698E+03 -.179E+03   -.429E-05 -.390E-03 0.372E+02   0.494E-04 0.171E-02 -.147E-03
   -.236E-02 0.317E+03 0.141E+03   0.234E-02 -.317E+03 -.179E+03   -.392E-05 -.152E-03 0.372E+02   0.293E-04 0.830E-03 -.771E-04
   -.186E-01 0.444E+03 0.141E+03   0.186E-01 -.444E+03 -.179E+03   0.415E-05 -.235E-03 0.372E+02   -.429E-04 0.118E-02 -.154E-03
   -.884E-03 0.634E+02 0.141E+03   0.878E-03 -.634E+02 -.179E+03   -.174E-04 -.168E-04 0.372E+02   0.103E-04 0.172E-03 0.263E-03
   0.494E-02 0.190E+03 0.141E+03   -.497E-02 -.190E+03 -.179E+03   -.123E-04 -.861E-04 0.372E+02   0.392E-04 0.540E-03 0.917E-04
   -.321E+02 -.182E+04 0.143E+03   0.321E+02 0.182E+04 -.180E+03   0.166E-01 -.500E-01 0.373E+02   0.894E-03 -.836E-03 0.211E-02
   0.885E-03 -.634E+02 0.141E+03   -.878E-03 0.634E+02 -.179E+03   0.174E-04 0.168E-04 0.372E+02   -.103E-04 -.172E-03 0.263E-03
   0.186E-01 -.444E+03 0.141E+03   -.186E-01 0.444E+03 -.179E+03   -.415E-05 0.235E-03 0.372E+02   0.429E-04 -.118E-02 -.154E-03
   0.236E-02 -.317E+03 0.141E+03   -.234E-02 0.317E+03 -.179E+03   0.392E-05 0.152E-03 0.372E+02   -.293E-04 -.830E-03 -.771E-04
   -.124E-01 -.698E+03 0.141E+03   0.125E-01 0.698E+03 -.179E+03   0.429E-05 0.390E-03 0.372E+02   -.494E-04 -.171E-02 -.147E-03
   -.391E-01 -.571E+03 0.141E+03   0.391E-01 0.571E+03 -.179E+03   0.858E-05 0.345E-03 0.372E+02   -.765E-04 -.153E-02 -.581E-04
   0.175E+00 -.825E+03 0.141E+03   -.175E+00 0.825E+03 -.179E+03   -.690E-04 0.456E-03 0.372E+02   0.193E-03 -.219E-02 -.561E-03
   0.321E+02 0.182E+04 0.143E+03   -.321E+02 -.182E+04 -.180E+03   -.166E-01 0.500E-01 0.373E+02   -.894E-03 0.836E-03 0.211E-02
 -----------------------------------------------------------------------------------------------
   -.127E-06 0.542E-06 -.780E+03   0.000E+00 -.114E-11 0.315E-11   0.139E-16 0.139E-16 0.780E+03   0.292E-09 -.478E-07 0.172E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -11.83638     20.00000      0.06171         0.006295     -0.002377     -0.050883
    -28.27659     51.72427      2.18482        -0.006295      0.002377     -0.050883
    -28.79448     48.65418      0.06171         0.001187     -0.006065      0.002001
    -13.22319     30.23364      0.06171         0.000007      0.000208     -0.000572
    -20.49094     42.51400      0.06171         0.000001     -0.000292     -0.000846
    -19.10414     32.28036      0.06171        -0.000001      0.000112     -0.000390
    -18.58625     35.35045      2.18482        -0.000002      0.000021     -0.000136
    -15.64577     34.32709      0.06171        -0.000005      0.000051     -0.000192
    -15.12788     37.39718      2.18482         0.000005     -0.000051     -0.000192
    -16.16366     31.25700      2.18482        -0.000001      0.000151     -0.000469
    -22.39564     49.67754      2.18482         0.003772      0.003032     -0.027628
    -21.52672     36.37382      0.06171         0.000002     -0.000021     -0.000136
    -21.00883     39.44391      2.18482         0.000001     -0.000112     -0.000390
    -26.37189     44.56073      0.06171        -0.000017     -0.000593     -0.000673
    -25.85400     47.63082      2.18482        -0.000366     -0.003022     -0.000135
    -18.06836     38.42055      0.06171        -0.000000     -0.000080     -0.000285
    -17.55047     41.49064      2.18482        -0.000007     -0.000208     -0.000572
    -23.94931     40.46727      0.06171         0.000001     -0.000151     -0.000469
    -23.43142     43.53736      2.18482        -0.000006     -0.000425     -0.000939
    -22.91353     46.60745      0.06171        -0.000096     -0.002117     -0.000088
    -16.68155     28.18691      0.06171         0.000006      0.000425     -0.000939
    -12.70530     33.30373      2.18482         0.000000      0.000080     -0.000285
    -14.25897     24.09345      0.06171         0.000366      0.003022     -0.000135
    -11.31849     23.07009      2.18482        -0.001187      0.006065      0.002001
     -5.43754     21.02336      2.18482        -0.003234     -0.001057     -0.019191
    -10.28271     29.21027      2.18482        -0.000001      0.000292     -0.000846
    -10.80060     26.14018      0.06171        -0.000068      0.000963     -0.000557
    -19.97305     45.58409      2.18482         0.000068     -0.000963     -0.000557
     -7.86013     25.11682      2.18482         0.000096      0.002117     -0.000088
    -13.74108     27.16355      2.18482         0.000017      0.000593     -0.000673
    -25.33611     50.70091      0.06171         0.003234      0.001057     -0.019191
     -8.37802     22.04673      0.06171        -0.003772     -0.003032     -0.027628
     -7.86013     25.11682      3.27724        -0.000005      0.000657      0.000767
     -8.37802     22.04673      1.15413        -0.000476      0.000516      0.020377
    -21.52672     36.37382      1.15413         0.000001     -0.000003      0.000523
    -21.00883     39.44391      3.27724         0.000004     -0.000051      0.000530
     -5.43754     21.02336      3.27724         0.000082      0.001050      0.018565
    -11.31849     23.07009      3.27724        -0.000112      0.001632      0.000392
    -18.06836     38.42055      1.15413         0.000003     -0.000039      0.000528
    -17.55047     41.49064      3.27724        -0.000000     -0.000105      0.000532
    -25.85400     47.63082      3.27724        -0.000102     -0.001025      0.000704
    -26.37189     44.56073      1.15413        -0.000015     -0.000270      0.000541
    -11.83638     20.00000      1.15413         0.001342      0.001057      0.039152
    -25.33611     50.70091      1.15413        -0.000082     -0.001050      0.018565
    -15.12788     37.39718      3.27724         0.000003     -0.000017      0.000533
    -28.27659     51.72427      3.27724        -0.001342     -0.001057      0.039152
    -10.28271     29.21027      3.27724        -0.000012      0.000132      0.000507
    -28.79448     48.65418      1.15413         0.000112     -0.001632      0.000392
    -10.80060     26.14018      1.15413        -0.000028      0.000381      0.000546
    -16.68155     28.18691      1.15413        -0.000002      0.000191      0.000492
    -16.16366     31.25700      3.27724        -0.000000      0.000070      0.000535
    -20.49094     42.51400      1.15413         0.000012     -0.000132      0.000507
    -23.94931     40.46727      1.15413         0.000000     -0.000070      0.000535
    -13.22319     30.23364      1.15413         0.000000      0.000105      0.000532
    -12.70530     33.30373      3.27724        -0.000003      0.000039      0.000528
    -13.74108     27.16355      3.27724         0.000015      0.000270      0.000541
    -19.97305     45.58409      3.27724         0.000028     -0.000381      0.000546
    -14.25897     24.09345      1.15413         0.000102      0.001025      0.000704
    -19.10414     32.28036      1.15413        -0.000004      0.000051      0.000530
    -18.58625     35.35045      3.27724        -0.000001      0.000003      0.000523
    -22.39564     49.67754      3.27724         0.000476     -0.000516      0.020377
    -22.91353     46.60745      1.15413         0.000005     -0.000657      0.000767
    -15.64577     34.32709      1.15413        -0.000003      0.000017      0.000533
    -23.43142     43.53736      3.27724         0.000002     -0.000191      0.000492
    -22.91353     46.60745      3.14801        -0.000156     -0.001683     -0.000470
    -25.85400     47.63082      1.02490        -0.000390     -0.002337     -0.000573
    -22.39564     49.67754      1.02490         0.004585      0.010163      0.006281
    -28.79448     48.65418      3.14801         0.001478     -0.005459     -0.001949
    -28.27659     51.72427      1.02490        -0.011653      0.013186      0.010623
    -26.37189     44.56073      3.14801        -0.000002     -0.000303      0.000129
    -19.97305     45.58409      1.02490         0.000036     -0.000628     -0.000103
    -15.12788     37.39718      1.02490         0.000005     -0.000030     -0.000007
    -23.43142     43.53736      1.02490        -0.000014     -0.000220      0.000522
    -11.83638     20.00000      3.14801         0.011653     -0.013186      0.010623
    -11.31849     23.07009      1.02490        -0.001478      0.005459     -0.001949
     -8.37802     22.04673      3.14801        -0.004585     -0.010163      0.006281
     -7.86013     25.11682      1.02490         0.000156      0.001683     -0.000470
    -14.25897     24.09345      3.14801         0.000390      0.002337     -0.000573
    -13.74108     27.16355      1.02490         0.000002      0.000303      0.000129
    -10.80060     26.14018      3.14801        -0.000036      0.000628     -0.000103
    -10.28271     29.21027      1.02490         0.000031      0.000164      0.000408
    -16.68155     28.18691      3.14801         0.000014      0.000220      0.000522
    -16.16366     31.25700      1.02490         0.000002      0.000056      0.000092
    -13.22319     30.23364      3.14801         0.000011      0.000098      0.000134
    -12.70530     33.30373      1.02490         0.000006      0.000035      0.000064
    -19.10414     32.28036      3.14801        -0.000000      0.000049      0.000092
    -18.58625     35.35045      1.02490        -0.000014      0.000020     -0.000072
    -15.64577     34.32709      3.14801        -0.000005      0.000030     -0.000007
    -25.33611     50.70091      3.14801         0.004101      0.008910      0.000590
    -21.52672     36.37382      3.14801         0.000014     -0.000020     -0.000072
    -21.00883     39.44391      1.02490         0.000000     -0.000049      0.000092
    -18.06836     38.42055      3.14801        -0.000006     -0.000035      0.000064
    -17.55047     41.49064      1.02490        -0.000011     -0.000098      0.000134
    -23.94931     40.46727      3.14801        -0.000002     -0.000056      0.000092
    -20.49094     42.51400      3.14801        -0.000031     -0.000164      0.000408
     -5.43754     21.02336      1.02490        -0.004101     -0.008910      0.000590
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.001186


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -646.06104046 eV

  energy  without entropy=     -646.06104046  energy(sigma->0) =     -646.06104046
 


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


    POTLOK:  cpu time      1.2627: real time      1.2694


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


 writing wavefunctions
     LOOP+:  cpu time  12086.6731: real time  12195.6944
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   747712. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     146331. kBytes
   fftplans  :      83362. kBytes
   grid      :     144506. kBytes
   one-center:         73. kBytes
   wavefun   :     343440. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    12185.889
                            User time (sec):    12014.404
                          System time (sec):      171.485
                         Elapsed time (sec):    12296.065
  
                   Maximum memory used (kb):     1378252.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1198660
                          Major page faults:          116
                 Voluntary context switches:         1347
