 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  18:00:23
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   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  0.196  0.000  0.015-  43 1.09  74 1.16
   2  0.765  0.500  0.515-  46 1.09  69 1.16
   3  0.746  0.000  0.015-  48 1.09  68 1.16
   4  0.392  0.000  0.015-  54 1.09  84 1.16
   5  0.628  0.000  0.015-  52 1.09  95 1.16
   6  0.431  0.000  0.015-  59 1.09  86 1.16
   7  0.451  0.500  0.515-  60 1.09  87 1.16
   8  0.471  0.000  0.015-  63 1.09  88 1.16
   9  0.490  0.500  0.515-  45 1.09  72 1.16
  10  0.372  0.500  0.515-  51 1.09  83 1.16
  11  0.726  0.500  0.515-  61 1.09  67 1.16
  12  0.510  0.000  0.015-  35 1.09  90 1.16
  13  0.529  0.500  0.515-  36 1.09  91 1.16
  14  0.667  0.000  0.015-  42 1.09  70 1.16
  15  0.687  0.500  0.515-  41 1.09  66 1.16
  16  0.549  0.000  0.015-  39 1.09  92 1.16
  17  0.569  0.500  0.515-  40 1.09  93 1.16
  18  0.588  0.000  0.015-  53 1.09  94 1.16
  19  0.608  0.500  0.515-  64 1.09  73 1.16
  20  0.706  0.000  0.015-  62 1.09  65 1.16
  21  0.353  0.000  0.015-  50 1.09  82 1.16
  22  0.412  0.500  0.515-  55 1.09  85 1.16
  23  0.274  0.000  0.015-  58 1.09  78 1.16
  24  0.215  0.500  0.515-  38 1.09  75 1.16
  25  0.804  0.500  0.515-  37 1.09  96 1.16
  26  0.333  0.500  0.515-  47 1.09  81 1.16
  27  0.313  0.000  0.015-  49 1.09  80 1.16
  28  0.647  0.500  0.515-  57 1.09  71 1.16
  29  0.254  0.500  0.515-  33 1.09  77 1.16
  30  0.294  0.500  0.515-  56 1.09  79 1.16
  31  0.785  0.000  0.015-  44 1.09  89 1.16
  32  0.235  0.000  0.015-  34 1.09  76 1.16
  33  0.254  0.500  0.772-  29 1.09
  34  0.235  0.000  0.272-  32 1.09
  35  0.510  0.000  0.272-  12 1.09
  36  0.529  0.500  0.772-  13 1.09
  37  0.804  0.500  0.772-  25 1.09
  38  0.215  0.500  0.772-  24 1.09
  39  0.549  0.000  0.272-  16 1.09
  40  0.569  0.500  0.772-  17 1.09
  41  0.687  0.500  0.772-  15 1.09
  42  0.667  0.000  0.272-  14 1.09
  43  0.196  0.000  0.272-   1 1.09
  44  0.785  0.000  0.272-  31 1.09
  45  0.490  0.500  0.772-   9 1.09
  46  0.765  0.500  0.772-   2 1.09
  47  0.333  0.500  0.772-  26 1.09
  48  0.746  0.000  0.272-   3 1.09
  49  0.313  0.000  0.272-  27 1.09
  50  0.353  0.000  0.272-  21 1.09
  51  0.372  0.500  0.772-  10 1.09
  52  0.628  0.000  0.272-   5 1.09
  53  0.588  0.000  0.272-  18 1.09
  54  0.392  0.000  0.272-   4 1.09
  55  0.412  0.500  0.772-  22 1.09
  56  0.294  0.500  0.772-  30 1.09
  57  0.647  0.500  0.772-  28 1.09
  58  0.274  0.000  0.272-  23 1.09
  59  0.431  0.000  0.272-   6 1.09
  60  0.451  0.500  0.772-   7 1.09
  61  0.726  0.500  0.772-  11 1.09
  62  0.706  0.000  0.272-  20 1.09
  63  0.471  0.000  0.272-   8 1.09
  64  0.608  0.500  0.772-  19 1.09
  65  0.706  0.000  0.741-  20 1.16
  66  0.687  0.500  0.241-  15 1.16
  67  0.726  0.500  0.241-  11 1.16
  68  0.746  0.000  0.741-   3 1.16
  69  0.765  0.500  0.241-   2 1.16
  70  0.667  0.000  0.741-  14 1.16
  71  0.647  0.500  0.241-  28 1.16
  72  0.490  0.500  0.241-   9 1.16
  73  0.608  0.500  0.241-  19 1.16
  74  0.196  0.000  0.741-   1 1.16
  75  0.215  0.500  0.241-  24 1.16
  76  0.235  0.000  0.741-  32 1.16
  77  0.254  0.500  0.241-  29 1.16
  78  0.274  0.000  0.741-  23 1.16
  79  0.294  0.500  0.241-  30 1.16
  80  0.313  0.000  0.741-  27 1.16
  81  0.333  0.500  0.241-  26 1.16
  82  0.353  0.000  0.741-  21 1.16
  83  0.372  0.500  0.241-  10 1.16
  84  0.392  0.000  0.741-   4 1.16
  85  0.412  0.500  0.241-  22 1.16
  86  0.431  0.000  0.741-   6 1.16
  87  0.451  0.500  0.241-   7 1.16
  88  0.471  0.000  0.741-   8 1.16
  89  0.785  0.000  0.741-  31 1.16
  90  0.510  0.000  0.741-  12 1.16
  91  0.529  0.500  0.241-  13 1.16
  92  0.549  0.000  0.741-  16 1.16
  93  0.569  0.500  0.241-  17 1.16
  94  0.588  0.000  0.741-  18 1.16
  95  0.628  0.000  0.741-   5 1.16
  96  0.804  0.500  0.241-  25 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.2462230307
 B/A-ratio  =     1.1201965825
 C/A-ratio  =    24.0893531079
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   0.0000000000,  -4.2462230307)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = ( 102.2887659622,   0.0000000000,   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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2065.9880

  direct lattice vectors                    reciprocal lattice vectors
   102.288765962  0.000000000  0.000000000     0.009776245  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
   102.288765962  4.756604528  4.246223031     0.009776245  0.210234001  0.235503409

  position of ions in fractional coordinates (direct lattice)
     0.195524893  0.000000000  0.014532289
     0.765187997  0.500000000  0.514532289
     0.745544441  0.000000000  0.014532289
     0.391960446  0.000000000  0.014532289
     0.627683109  0.000000000  0.014532289
     0.431247556  0.000000000  0.014532289
     0.450891112  0.500000000  0.514532289
     0.470534667  0.000000000  0.014532289
     0.490178222  0.500000000  0.514532289
     0.372316891  0.500000000  0.514532289
     0.725900886  0.500000000  0.514532289
     0.509821778  0.000000000  0.014532289
     0.529465333  0.500000000  0.514532289
     0.666970220  0.000000000  0.014532289
     0.686613775  0.500000000  0.514532289
     0.549108888  0.000000000  0.014532289
     0.568752444  0.500000000  0.514532289
     0.588395999  0.000000000  0.014532289
     0.608039554  0.500000000  0.514532289
     0.706257331  0.000000000  0.014532289
     0.352673335  0.000000000  0.014532289
     0.411604001  0.500000000  0.514532289
     0.274099114  0.000000000  0.014532289
     0.215168448  0.500000000  0.514532289
     0.804475107  0.500000000  0.514532289
     0.333029780  0.500000000  0.514532289
     0.313386225  0.000000000  0.014532289
     0.647326665  0.500000000  0.514532289
     0.254455559  0.500000000  0.514532289
     0.293742669  0.500000000  0.514532289
     0.784831552  0.000000000  0.014532289
     0.234812003  0.000000000  0.014532289
     0.254455559  0.500000000  0.771801134
     0.234812003  0.000000000  0.271801134
     0.509821778  0.000000000  0.271801134
     0.529465333  0.500000000  0.771801134
     0.804475107  0.500000000  0.771801134
     0.215168448  0.500000000  0.771801134
     0.549108888  0.000000000  0.271801134
     0.568752444  0.500000000  0.771801134
     0.686613775  0.500000000  0.771801134
     0.666970220  0.000000000  0.271801134
     0.195524893  0.000000000  0.271801134
     0.784831552  0.000000000  0.271801134
     0.490178222  0.500000000  0.771801134
     0.765187997  0.500000000  0.771801134
     0.333029780  0.500000000  0.771801134
     0.745544441  0.000000000  0.271801134
     0.313386225  0.000000000  0.271801134
     0.352673335  0.000000000  0.271801134
     0.372316891  0.500000000  0.771801134
     0.627683109  0.000000000  0.271801134
     0.588395999  0.000000000  0.271801134
     0.391960446  0.000000000  0.271801134
     0.411604001  0.500000000  0.771801134
     0.293742669  0.500000000  0.771801134
     0.647326665  0.500000000  0.771801134
     0.274099114  0.000000000  0.271801134
     0.431247556  0.000000000  0.271801134
     0.450891112  0.500000000  0.771801134
     0.725900886  0.500000000  0.771801134
     0.706257331  0.000000000  0.271801134
     0.470534667  0.000000000  0.271801134
     0.608039554  0.500000000  0.771801134
     0.706257331  0.000000000  0.741366530
     0.686613775  0.500000000  0.241366530
     0.725900886  0.500000000  0.241366530
     0.745544441  0.000000000  0.741366530
     0.765187997  0.500000000  0.241366530
     0.666970220  0.000000000  0.741366530
     0.647326665  0.500000000  0.241366530
     0.490178222  0.500000000  0.241366530
     0.608039554  0.500000000  0.241366530
     0.195524893  0.000000000  0.741366530
     0.215168448  0.500000000  0.241366530
     0.234812003  0.000000000  0.741366530
     0.254455559  0.500000000  0.241366530
     0.274099114  0.000000000  0.741366530
     0.293742669  0.500000000  0.241366530
     0.313386225  0.000000000  0.741366530
     0.333029780  0.500000000  0.241366530
     0.352673335  0.000000000  0.741366530
     0.372316891  0.500000000  0.241366530
     0.391960446  0.000000000  0.741366530
     0.411604001  0.500000000  0.241366530
     0.431247556  0.000000000  0.741366530
     0.450891112  0.500000000  0.241366530
     0.470534667  0.000000000  0.741366530
     0.784831552  0.000000000  0.741366530
     0.509821778  0.000000000  0.741366530
     0.529465333  0.500000000  0.241366530
     0.549108888  0.000000000  0.741366530
     0.568752444  0.500000000  0.241366530
     0.588395999  0.000000000  0.741366530
     0.627683109  0.000000000  0.741366530
     0.804475107  0.500000000  0.241366530

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.009776245  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.009776245  0.042046800  0.047100682

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      4.000000
  0.000000  0.400000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      4.000000
  0.000000  0.400000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.042047  0.000000      2.000000
  0.000000  0.084094  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.000000  0.042047  0.047101      4.000000
  0.000000  0.084094  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.000000  0.042047  0.094201      4.000000
  0.000000  0.084094  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=  12302
   dimension x,y,z NGX =  1008 NGY =   48 NGZ =   42
   dimension x,y,z NGXF=  2016 NGYF=   96 NGZF=   84
   support grid    NGXF=  2016 NGYF=   96 NGZF=   84
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  16.38, 16.78, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.77, 33.55, 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. 250.21 11.64 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=  -0.239E-24a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     320.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      21.52       145.23
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.879189  1.661426 10.516939  0.772973
  Thomas-Fermi vector in A             =   1.999378
 
 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 :     2065.99
      direct lattice vectors                 reciprocal lattice vectors
   102.288765962  0.000000000  0.000000000     0.009776245  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
   102.288765962  4.756604528  4.246223031     0.009776245  0.210234001  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2065.99
      direct lattice vectors                 reciprocal lattice vectors
   102.288765962  0.000000000  0.000000000     0.009776245  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.04204680  0.00000000       0.080
   0.00000000  0.08409360  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.00000000  0.04204680  0.04710068       0.160
   0.00000000  0.08409360  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.00000000  0.04204680  0.09420136       0.160
   0.00000000  0.08409360  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.00000000  0.20000000  0.20000000       0.160
   0.00000000  0.40000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.00000000  0.20000000  0.40000000       0.160
   0.00000000  0.40000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.19552489  0.00000000  0.01453229
   0.76518800  0.50000000  0.51453229
   0.74554444  0.00000000  0.01453229
   0.39196045  0.00000000  0.01453229
   0.62768311  0.00000000  0.01453229
   0.43124756  0.00000000  0.01453229
   0.45089111  0.50000000  0.51453229
   0.47053467  0.00000000  0.01453229
   0.49017822  0.50000000  0.51453229
   0.37231689  0.50000000  0.51453229
   0.72590089  0.50000000  0.51453229
   0.50982178  0.00000000  0.01453229
   0.52946533  0.50000000  0.51453229
   0.66697022  0.00000000  0.01453229
   0.68661378  0.50000000  0.51453229
   0.54910889  0.00000000  0.01453229
   0.56875244  0.50000000  0.51453229
   0.58839600  0.00000000  0.01453229
   0.60803955  0.50000000  0.51453229
   0.70625733  0.00000000  0.01453229
   0.35267334  0.00000000  0.01453229
   0.41160400  0.50000000  0.51453229
   0.27409911  0.00000000  0.01453229
   0.21516845  0.50000000  0.51453229
   0.80447511  0.50000000  0.51453229
   0.33302978  0.50000000  0.51453229
   0.31338622  0.00000000  0.01453229
   0.64732666  0.50000000  0.51453229
   0.25445556  0.50000000  0.51453229
   0.29374267  0.50000000  0.51453229
   0.78483155  0.00000000  0.01453229
   0.23481200  0.00000000  0.01453229
   0.25445556  0.50000000  0.77180113
   0.23481200  0.00000000  0.27180113
   0.50982178  0.00000000  0.27180113
   0.52946533  0.50000000  0.77180113
   0.80447511  0.50000000  0.77180113
   0.21516845  0.50000000  0.77180113
   0.54910889  0.00000000  0.27180113
   0.56875244  0.50000000  0.77180113
   0.68661378  0.50000000  0.77180113
   0.66697022  0.00000000  0.27180113
   0.19552489  0.00000000  0.27180113
   0.78483155  0.00000000  0.27180113
   0.49017822  0.50000000  0.77180113
   0.76518800  0.50000000  0.77180113
   0.33302978  0.50000000  0.77180113
   0.74554444  0.00000000  0.27180113
   0.31338622  0.00000000  0.27180113
   0.35267334  0.00000000  0.27180113
   0.37231689  0.50000000  0.77180113
   0.62768311  0.00000000  0.27180113
   0.58839600  0.00000000  0.27180113
   0.39196045  0.00000000  0.27180113
   0.41160400  0.50000000  0.77180113
   0.29374267  0.50000000  0.77180113
   0.64732666  0.50000000  0.77180113
   0.27409911  0.00000000  0.27180113
   0.43124756  0.00000000  0.27180113
   0.45089111  0.50000000  0.77180113
   0.72590089  0.50000000  0.77180113
   0.70625733  0.00000000  0.27180113
   0.47053467  0.00000000  0.27180113
   0.60803955  0.50000000  0.77180113
   0.70625733  0.00000000  0.74136653
   0.68661378  0.50000000  0.24136653
   0.72590089  0.50000000  0.24136653
   0.74554444  0.00000000  0.74136653
   0.76518800  0.50000000  0.24136653
   0.66697022  0.00000000  0.74136653
   0.64732666  0.50000000  0.24136653
   0.49017822  0.50000000  0.24136653
   0.60803955  0.50000000  0.24136653
   0.19552489  0.00000000  0.74136653
   0.21516845  0.50000000  0.24136653
   0.23481200  0.00000000  0.74136653
   0.25445556  0.50000000  0.24136653
   0.27409911  0.00000000  0.74136653
   0.29374267  0.50000000  0.24136653
   0.31338622  0.00000000  0.74136653
   0.33302978  0.50000000  0.24136653
   0.35267334  0.00000000  0.74136653
   0.37231689  0.50000000  0.24136653
   0.39196045  0.00000000  0.74136653
   0.41160400  0.50000000  0.24136653
   0.43124756  0.00000000  0.74136653
   0.45089111  0.50000000  0.24136653
   0.47053467  0.00000000  0.74136653
   0.78483155  0.00000000  0.74136653
   0.50982178  0.00000000  0.74136653
   0.52946533  0.50000000  0.24136653
   0.54910889  0.00000000  0.74136653
   0.56875244  0.50000000  0.24136653
   0.58839600  0.00000000  0.74136653
   0.62768311  0.00000000  0.74136653
   0.80447511  0.50000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  20.00000000  0.00000000  0.06170734
  78.27013590  2.37830226  2.18481886
  76.26082087  0.00000000  0.06170734
  40.09315031  0.00000000  0.06170734
  64.20493068  0.00000000  0.06170734
  44.11178037  0.00000000  0.06170734
  46.12109540  2.37830226  2.18481886
  48.13041043  0.00000000  0.06170734
  50.13972547  2.37830226  2.18481886
  38.08383528  2.37830226  2.18481886
  74.25150584  2.37830226  2.18481886
  52.14904050  0.00000000  0.06170734
  54.15835553  2.37830226  2.18481886
  68.22356074  0.00000000  0.06170734
  70.23287578  2.37830226  2.18481886
  56.16767056  0.00000000  0.06170734
  58.17698559  2.37830226  2.18481886
  60.18630062  0.00000000  0.06170734
  62.19561565  2.37830226  2.18481886
  72.24219081  0.00000000  0.06170734
  36.07452025  0.00000000  0.06170734
  42.10246534  2.37830226  2.18481886
  28.03726012  0.00000000  0.06170734
  22.00931503  2.37830226  2.18481886
  82.28876596  2.37830226  2.18481886
  34.06520522  2.37830226  2.18481886
  32.05589019  0.00000000  0.06170734
  66.21424571  2.37830226  2.18481886
  26.02794509  2.37830226  2.18481886
  30.04657516  2.37830226  2.18481886
  80.27945093  0.00000000  0.06170734
  24.01863006  0.00000000  0.06170734
  26.02794509  2.37830226  3.27723975
  24.01863006  0.00000000  1.15412824
  52.14904050  0.00000000  1.15412824
  54.15835553  2.37830226  3.27723975
  82.28876596  2.37830226  3.27723975
  22.00931503  2.37830226  3.27723975
  56.16767056  0.00000000  1.15412824
  58.17698559  2.37830226  3.27723975
  70.23287578  2.37830226  3.27723975
  68.22356074  0.00000000  1.15412824
  20.00000000  0.00000000  1.15412824
  80.27945093  0.00000000  1.15412824
  50.13972547  2.37830226  3.27723975
  78.27013590  2.37830226  3.27723975
  34.06520522  2.37830226  3.27723975
  76.26082087  0.00000000  1.15412824
  32.05589019  0.00000000  1.15412824
  36.07452025  0.00000000  1.15412824
  38.08383528  2.37830226  3.27723975
  64.20493068  0.00000000  1.15412824
  60.18630062  0.00000000  1.15412824
  40.09315031  0.00000000  1.15412824
  42.10246534  2.37830226  3.27723975
  30.04657516  2.37830226  3.27723975
  66.21424571  2.37830226  3.27723975
  28.03726012  0.00000000  1.15412824
  44.11178037  0.00000000  1.15412824
  46.12109540  2.37830226  3.27723975
  74.25150584  2.37830226  3.27723975
  72.24219081  0.00000000  1.15412824
  48.13041043  0.00000000  1.15412824
  62.19561565  2.37830226  3.27723975
  72.24219081  0.00000000  3.14800763
  70.23287578  2.37830226  1.02489612
  74.25150584  2.37830226  1.02489612
  76.26082087  0.00000000  3.14800763
  78.27013590  2.37830226  1.02489612
  68.22356074  0.00000000  3.14800763
  66.21424571  2.37830226  1.02489612
  50.13972547  2.37830226  1.02489612
  62.19561565  2.37830226  1.02489612
  20.00000000  0.00000000  3.14800763
  22.00931503  2.37830226  1.02489612
  24.01863006  0.00000000  3.14800763
  26.02794509  2.37830226  1.02489612
  28.03726012  0.00000000  3.14800763
  30.04657516  2.37830226  1.02489612
  32.05589019  0.00000000  3.14800763
  34.06520522  2.37830226  1.02489612
  36.07452025  0.00000000  3.14800763
  38.08383528  2.37830226  1.02489612
  40.09315031  0.00000000  3.14800763
  42.10246534  2.37830226  1.02489612
  44.11178037  0.00000000  3.14800763
  46.12109540  2.37830226  1.02489612
  48.13041043  0.00000000  3.14800763
  80.27945093  0.00000000  3.14800763
  52.14904050  0.00000000  3.14800763
  54.15835553  2.37830226  1.02489612
  56.16767056  0.00000000  3.14800763
  58.17698559  2.37830226  1.02489612
  60.18630062  0.00000000  3.14800763
  64.20493068  0.00000000  3.14800763
  82.28876596  2.37830226  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  127063
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:  126727
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:  126666
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  126949
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:  126708
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:  126597
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  126376
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:  126593
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:  126542

 maximum and minimum number of plane-waves per node :     32190    31185

 maximum number of plane-waves:    127063
 maximum index in each direction: 
   IXMAX=  250   IYMAX=   11   IZMAX=   10
   IXMIN= -250   IYMIN=  -12   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   512942. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     103312. kBytes
   fftplans  :      50003. kBytes
   grid      :      86704. kBytes
   one-center:         73. kBytes
   wavefun   :     242850. kBytes
 
     INWAV:  cpu time     11.0830: real time     11.1538
 Broyden mixing: mesh for mixing (old mesh)
   NGX =501   NGY = 23   NGZ = 21
  (NGX  =***   NGY  = 96   NGZ  = 84)
  gives a total of 241983 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          846 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.139
 Maximum number of real-space cells 1x 7x 7
 Maximum number of reciprocal cells19x 1x 1

    FEWALD:  cpu time      0.0068: real time      0.0068


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




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


    POTLOK:  cpu time      0.7372: real time      0.7415
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time    117.5181: real time    118.4811
       DOS:  cpu time      0.0034: real time      0.0035
    CHARGE:  cpu time      3.4706: real time      3.4936
    MIXING:  cpu time      0.0315: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time    121.7728: real time    122.7635

 eigenvalue-minimisations  :  4184
 total energy-change (2. order) :-0.6977852E+03  (-0.2228686E+02)
 number of electron     320.0000005 magnetization 
 augmentation part       10.9150638 magnetization 

 Broyden mixing:
  rms(total) = 0.47005E+01    rms(broyden)= 0.47004E+01
  rms(prec ) = 0.47130E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544081.26911091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1084.13895603
  PAW double counting   =     10098.84177370   -10155.45833960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4317.26197183
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -697.78522376 eV

  energy without entropy =     -697.78522376  energy(sigma->0) =     -697.78522376


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




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


    POTLOK:  cpu time      0.7398: real time      0.7441
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    117.1049: real time    118.0510
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      3.4794: real time      3.5017
    MIXING:  cpu time      0.0295: real time      0.0297
    --------------------------------------------
      LOOP:  cpu time    121.3623: real time    122.3352

 eigenvalue-minimisations  :  4164
 total energy-change (2. order) : 0.4838839E+02  (-0.9615613E+01)
 number of electron     320.0000004 magnetization 
 augmentation part        9.9222884 magnetization 

 Broyden mixing:
  rms(total) = 0.25602E+01    rms(broyden)= 0.25602E+01
  rms(prec ) = 0.25645E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4651
  1.4651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544585.27411993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1117.29062297
  PAW double counting   =     16014.47222994   -16077.29338678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3791.81564457
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -649.39682951 eV

  energy without entropy =     -649.39682951  energy(sigma->0) =     -649.39682951


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




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


    POTLOK:  cpu time      0.7332: real time      0.7382
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time    118.3794: real time    119.3489
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      3.4667: real time      3.4893
    MIXING:  cpu time      0.0319: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time    122.6204: real time    123.6177

 eigenvalue-minimisations  :  4244
 total energy-change (2. order) : 0.9302099E+01  (-0.3166488E+01)
 number of electron     320.0000004 magnetization 
 augmentation part        9.8038123 magnetization 

 Broyden mixing:
  rms(total) = 0.11226E+01    rms(broyden)= 0.11226E+01
  rms(prec ) = 0.11235E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5316
  1.0001  2.0631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544848.56581974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1135.43001226
  PAW double counting   =     23042.54492299   -23108.98496649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3533.74234840
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.09473054 eV

  energy without entropy =     -640.09473054  energy(sigma->0) =     -640.09473054


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




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


    POTLOK:  cpu time      0.7345: real time      0.7401
    SETDIJ:  cpu time      0.0073: real time      0.0074
     EDDAV:  cpu time    127.1673: real time    128.2170
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      3.4807: real time      3.5031
    MIXING:  cpu time      0.0291: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time    131.4211: real time    132.4990

 eigenvalue-minimisations  :  4592
 total energy-change (2. order) : 0.2264402E+00  (-0.4308336E+00)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4727158 magnetization 

 Broyden mixing:
  rms(total) = 0.34350E+00    rms(broyden)= 0.34350E+00
  rms(prec ) = 0.34399E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4753
  2.1258  0.8974  1.4026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544931.50199622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.72483725
  PAW double counting   =     27722.32794750   -27789.96439133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3455.67815643
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.86829036 eV

  energy without entropy =     -639.86829036  energy(sigma->0) =     -639.86829036


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




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


    POTLOK:  cpu time      0.7357: real time      0.7399
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time    123.5380: real time    124.5498
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      3.4571: real time      3.4793
    MIXING:  cpu time      0.0299: real time      0.0301
    --------------------------------------------
      LOOP:  cpu time    127.7696: real time    128.8079

 eigenvalue-minimisations  :  4460
 total energy-change (2. order) : 0.7133169E-01  (-0.4455396E-01)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4565190 magnetization 

 Broyden mixing:
  rms(total) = 0.10618E+00    rms(broyden)= 0.10618E+00
  rms(prec ) = 0.10641E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4793
  2.2740  1.0273  1.0273  1.5886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544916.48161942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.99015312
  PAW double counting   =     28669.84545321   -28736.91914380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3470.45527063
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.79695867 eV

  energy without entropy =     -639.79695867  energy(sigma->0) =     -639.79695867


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




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


    POTLOK:  cpu time      0.7444: real time      0.7488
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time    136.2011: real time    137.6508
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      3.4876: real time      3.5119
    MIXING:  cpu time      0.0319: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time    140.4738: real time    141.9524

 eigenvalue-minimisations  :  4984
 total energy-change (2. order) :-0.7334132E-02  (-0.5525425E-02)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4857044 magnetization 

 Broyden mixing:
  rms(total) = 0.42288E-01    rms(broyden)= 0.42288E-01
  rms(prec ) = 0.42548E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4436
  2.2372  1.6009  1.6009  0.8895  0.8895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544917.83744767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.09466519
  PAW double counting   =     28970.05383047   -29036.89027452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3469.44853513
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80429280 eV

  energy without entropy =     -639.80429280  energy(sigma->0) =     -639.80429280


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




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


    POTLOK:  cpu time      0.7383: real time      0.7425
    SETDIJ:  cpu time      0.0072: real time      0.0073
     EDDAV:  cpu time    126.9524: real time    128.0195
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      3.4762: real time      3.4998
    MIXING:  cpu time      0.0310: real time      0.0311
    --------------------------------------------
      LOOP:  cpu time    131.2074: real time    132.3026

 eigenvalue-minimisations  :  4600
 total energy-change (2. order) :-0.1053340E-02  (-0.4468178E-03)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4802673 magnetization 

 Broyden mixing:
  rms(total) = 0.21194E-01    rms(broyden)= 0.21194E-01
  rms(prec ) = 0.21593E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5650
  2.6494  2.2887  1.4575  0.9363  0.9363  1.1221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544923.13224239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.32424436
  PAW double counting   =     28926.33038163   -28993.12402245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3464.42717614
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80534614 eV

  energy without entropy =     -639.80534614  energy(sigma->0) =     -639.80534614


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




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


    POTLOK:  cpu time      0.7379: real time      0.7421
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time    130.6893: real time    131.8457
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      3.5002: real time      3.5237
    MIXING:  cpu time      0.0315: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time    134.9685: real time    136.1530

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) :-0.1233680E-03  (-0.1534090E-03)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4788735 magnetization 

 Broyden mixing:
  rms(total) = 0.46035E-02    rms(broyden)= 0.46035E-02
  rms(prec ) = 0.59135E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5151
  2.6905  2.3269  1.4186  1.4186  0.9256  0.9256  0.9000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544927.86532786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.44353600
  PAW double counting   =     28916.88596531   -28983.60406917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3459.88904265
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80546951 eV

  energy without entropy =     -639.80546951  energy(sigma->0) =     -639.80546951


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




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


    POTLOK:  cpu time      0.7400: real time      0.7438
    SETDIJ:  cpu time      0.0073: real time      0.0074
     EDDAV:  cpu time    136.2657: real time    137.3864
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      3.4604: real time      3.4832
    MIXING:  cpu time      0.0324: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time    140.5072: real time    141.6547

 eigenvalue-minimisations  :  4972
 total energy-change (2. order) : 0.3752360E-03  (-0.3471823E-04)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4797101 magnetization 

 Broyden mixing:
  rms(total) = 0.39393E-02    rms(broyden)= 0.39392E-02
  rms(prec ) = 0.53072E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4604
  2.7011  2.3698  1.5510  1.5510  0.9035  0.9035  0.8518  0.8518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544929.81791175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.44759793
  PAW double counting   =     28911.21932312   -28977.93863714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3457.93893529
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80509428 eV

  energy without entropy =     -639.80509428  energy(sigma->0) =     -639.80509428


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




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


    POTLOK:  cpu time      0.7390: real time      0.7432
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    131.8423: real time    132.9154
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      3.4677: real time      3.4997
    MIXING:  cpu time      0.0337: real time      0.0338
    --------------------------------------------
      LOOP:  cpu time    136.0912: real time    137.2007

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.4283538E-03  (-0.5005866E-05)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4797887 magnetization 

 Broyden mixing:
  rms(total) = 0.29611E-02    rms(broyden)= 0.29611E-02
  rms(prec ) = 0.45227E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5339
  2.7354  2.6353  2.2000  1.5027  1.0793  0.9060  0.9060  0.9204  0.9204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544932.07943559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.45732966
  PAW double counting   =     28906.71023663   -28973.43431926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3455.68194622
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80466592 eV

  energy without entropy =     -639.80466592  energy(sigma->0) =     -639.80466592


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




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


    POTLOK:  cpu time      0.7386: real time      0.7439
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time    139.9785: real time    141.1220
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      3.4554: real time      3.4791
    MIXING:  cpu time      0.0348: real time      0.0350
    --------------------------------------------
      LOOP:  cpu time    144.2163: real time    145.3892

 eigenvalue-minimisations  :  5144
 total energy-change (2. order) : 0.7971187E-03  (-0.1593728E-04)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4797127 magnetization 

 Broyden mixing:
  rms(total) = 0.25274E-02    rms(broyden)= 0.25274E-02
  rms(prec ) = 0.40426E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5828
  3.3315  2.6199  2.3426  1.4874  1.4874  0.9247  0.9243  0.9243  0.8930  0.8930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544936.66601153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.47510943
  PAW double counting   =     28903.47205265   -28970.20355108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3451.10493713
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80386880 eV

  energy without entropy =     -639.80386880  energy(sigma->0) =     -639.80386880


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




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


    POTLOK:  cpu time      0.7401: real time      0.7445
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time    132.8086: real time    133.9223
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      3.4884: real time      3.5151
    MIXING:  cpu time      0.0352: real time      0.0354
    --------------------------------------------
      LOOP:  cpu time    137.0807: real time    138.2257

 eigenvalue-minimisations  :  4792
 total energy-change (2. order) : 0.9111915E-03  (-0.3592912E-04)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4793081 magnetization 

 Broyden mixing:
  rms(total) = 0.22201E-02    rms(broyden)= 0.22201E-02
  rms(prec ) = 0.35687E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8085
  5.4786  2.6478  2.3808  2.1835  1.4919  1.0674  0.9467  0.9467  0.9383  0.9057
  0.9057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544943.51302930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49368802
  PAW double counting   =     28903.54609113   -28970.28030129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3444.27287503
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80295761 eV

  energy without entropy =     -639.80295761  energy(sigma->0) =     -639.80295761


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




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


    POTLOK:  cpu time      0.7412: real time      0.7456
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    137.5958: real time    138.7212
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      3.4575: real time      3.4836
    MIXING:  cpu time      0.0355: real time      0.0357
    --------------------------------------------
      LOOP:  cpu time    141.8385: real time    142.9946

 eigenvalue-minimisations  :  5080
 total energy-change (2. order) : 0.1185360E-02  (-0.6682911E-04)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4792359 magnetization 

 Broyden mixing:
  rms(total) = 0.15720E-02    rms(broyden)= 0.15720E-02
  rms(prec ) = 0.28120E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0423
  8.3286  2.5832  2.5832  2.3169  1.5319  1.5319  1.0839  0.9245  0.9245  0.8713
  0.9140  0.9140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544953.86759462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49687541
  PAW double counting   =     28904.42684835   -28971.15660717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3433.92476308
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80177225 eV

  energy without entropy =     -639.80177225  energy(sigma->0) =     -639.80177225


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




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


    POTLOK:  cpu time      0.7397: real time      0.7440
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time    132.1006: real time    133.1412
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      3.4772: real time      3.4998
    MIXING:  cpu time      0.0373: real time      0.0375
    --------------------------------------------
      LOOP:  cpu time    136.3636: real time    137.4314

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.6698377E-03  (-0.8484050E-04)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4793976 magnetization 

 Broyden mixing:
  rms(total) = 0.21067E-02    rms(broyden)= 0.21067E-02
  rms(prec ) = 0.29489E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8875
  8.3242  2.5796  2.5796  2.3098  1.5361  1.5361  1.0889  0.9256  0.9256  0.9140
  0.9140  0.8693  0.0342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544960.44539205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49184321
  PAW double counting   =     28905.66620011   -28972.39239544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3427.34482710
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80110241 eV

  energy without entropy =     -639.80110241  energy(sigma->0) =     -639.80110241


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




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


    POTLOK:  cpu time      0.7442: real time      0.7486
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    128.0013: real time    129.0652
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      3.4589: real time      3.4815
    MIXING:  cpu time      0.0370: real time      0.0372
    --------------------------------------------
      LOOP:  cpu time    132.2504: real time    133.3413

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) :-0.3960135E-04  (-0.2942644E-04)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4793126 magnetization 

 Broyden mixing:
  rms(total) = 0.28061E-02    rms(broyden)= 0.28061E-02
  rms(prec ) = 0.34800E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7560
  8.3281  2.5798  2.5798  2.3096  1.5370  1.5370  1.0892  0.9258  0.9258  0.9140
  0.9140  0.8692  0.0201  0.0554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544960.89372225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49267223
  PAW double counting   =     28905.67496143   -28972.40172278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3426.89679949
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80114202 eV

  energy without entropy =     -639.80114202  energy(sigma->0) =     -639.80114202


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




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


    POTLOK:  cpu time      0.7406: real time      0.7444
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    125.5795: real time    126.6041
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      3.4730: real time      3.4961
    MIXING:  cpu time      0.0383: real time      0.0384
    --------------------------------------------
      LOOP:  cpu time    129.8399: real time    130.8917

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) : 0.6431630E-04  (-0.7442027E-06)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4793200 magnetization 

 Broyden mixing:
  rms(total) = 0.28923E-02    rms(broyden)= 0.28923E-02
  rms(prec ) = 0.35271E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9584
  9.9406  2.6517  2.6517  2.4811  2.0539  1.4704  0.9617  0.9617  1.0759  1.0032
  0.9440  0.9440  0.7811  0.7811  0.6745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544962.03651010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49186112
  PAW double counting   =     28906.05465257   -28972.78109055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3425.75345959
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80107770 eV

  energy without entropy =     -639.80107770  energy(sigma->0) =     -639.80107770


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




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


    POTLOK:  cpu time      0.7408: real time      0.7446
    SETDIJ:  cpu time      0.0072: real time      0.0073
     EDDAV:  cpu time    169.4597: real time    170.8238
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      3.4586: real time      3.4812
    MIXING:  cpu time      0.0391: real time      0.0393
    --------------------------------------------
      LOOP:  cpu time    173.7068: real time    175.0976

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) : 0.1841266E-03  (-0.8863131E-05)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4791842 magnetization 

 Broyden mixing:
  rms(total) = 0.46970E-02    rms(broyden)= 0.46970E-02
  rms(prec ) = 0.50430E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0055
 10.8255  3.1273  2.5086  2.5086  0.8665  2.0340  1.4244  1.4244  1.3164  0.9590
  0.9590  0.9241  0.9241  0.8518  0.8026  0.6312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544968.00891935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49347249
  PAW double counting   =     28906.01176969   -28972.73791432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3419.78277093
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80089357 eV

  energy without entropy =     -639.80089357  energy(sigma->0) =     -639.80089357


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




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


    POTLOK:  cpu time      0.7406: real time      0.7442
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    150.0853: real time    151.3374
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      3.4739: real time      3.4965
    MIXING:  cpu time      0.0400: real time      0.0402
    --------------------------------------------
      LOOP:  cpu time    154.3484: real time    155.6269

 eigenvalue-minimisations  :  5688
 total energy-change (2. order) :-0.6474043E-04  (-0.4920325E-04)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4790072 magnetization 

 Broyden mixing:
  rms(total) = 0.87038E-02    rms(broyden)= 0.87037E-02
  rms(prec ) = 0.88779E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9153
 11.0549  3.0548  2.4866  2.4866  2.2184  1.3677  1.3677  1.1453  0.9532  0.9532
  0.9315  0.9315  0.8149  0.8016  0.6421  0.6751  0.6751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544972.10623297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49663603
  PAW double counting   =     28906.28452145   -28973.01211175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3415.68723993
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80095831 eV

  energy without entropy =     -639.80095831  energy(sigma->0) =     -639.80095831


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




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


    POTLOK:  cpu time      0.7406: real time      0.7449
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time    127.3262: real time    128.3776
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      3.4562: real time      3.4850
    MIXING:  cpu time      0.0408: real time      0.0411
    --------------------------------------------
      LOOP:  cpu time    131.5729: real time    132.6577

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.1752446E-03  (-0.5247526E-04)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4790269 magnetization 

 Broyden mixing:
  rms(total) = 0.12462E-01    rms(broyden)= 0.12462E-01
  rms(prec ) = 0.12596E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8177
 11.0072  3.0314  2.4924  2.4924  2.2207  0.7326  0.7326  1.3799  1.3799  1.1416
  0.9511  0.9511  0.9290  0.9290  0.8199  0.8091  0.6313  0.0882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544972.91284348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49678654
  PAW double counting   =     28906.41192172   -28973.13975847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3414.88070872
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80113356 eV

  energy without entropy =     -639.80113356  energy(sigma->0) =     -639.80113356


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




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


    POTLOK:  cpu time      0.7388: real time      0.7444
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    130.6272: real time    131.7302
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      3.4727: real time      3.4960
    MIXING:  cpu time      0.0429: real time      0.0431
    --------------------------------------------
      LOOP:  cpu time    134.8904: real time    136.0225

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.1098506E-05  (-0.2068364E-05)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4790225 magnetization 

 Broyden mixing:
  rms(total) = 0.12493E-01    rms(broyden)= 0.12493E-01
  rms(prec ) = 0.12627E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7757
 11.4602  3.2753  2.4777  2.4777  2.2616  0.8086  1.4295  1.4295  1.1124  0.9487
  0.9487  0.9220  0.9220  0.8407  0.8407  0.6362  0.3969  0.3969  0.1535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544972.91359935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49680608
  PAW double counting   =     28906.39269278   -28973.12052481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3414.87997602
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80113246 eV

  energy without entropy =     -639.80113246  energy(sigma->0) =     -639.80113246


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




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


    POTLOK:  cpu time      0.7451: real time      0.7491
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time    129.2896: real time    130.3893
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      3.4531: real time      3.4757
    MIXING:  cpu time      0.0451: real time      0.0453
    --------------------------------------------
      LOOP:  cpu time    133.5415: real time    134.6681

 eigenvalue-minimisations  :  4676
 total energy-change (2. order) :-0.3763319E-04  (-0.7398437E-06)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4790038 magnetization 

 Broyden mixing:
  rms(total) = 0.13412E-01    rms(broyden)= 0.13412E-01
  rms(prec ) = 0.13538E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7149
 11.5058  3.2826  2.4748  2.4748  2.2454  1.4382  1.4382  0.7331  0.7331  1.1207
  0.9491  0.9491  0.9209  0.9209  0.8412  0.8412  0.6334  0.3071  0.3071  0.1810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544973.75767318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49733612
  PAW double counting   =     28906.72990608   -28973.45788000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3414.03632796
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80117009 eV

  energy without entropy =     -639.80117009  energy(sigma->0) =     -639.80117009


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




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


    POTLOK:  cpu time      0.7403: real time      0.7444
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time    115.1606: real time    116.1067
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      3.4715: real time      3.4938
    MIXING:  cpu time      0.0452: real time      0.0454
    --------------------------------------------
      LOOP:  cpu time    119.4262: real time    120.3989

 eigenvalue-minimisations  :  4008
 total energy-change (2. order) : 0.4747972E-04  (-0.4281791E-06)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4789963 magnetization 

 Broyden mixing:
  rms(total) = 0.12992E-01    rms(broyden)= 0.12992E-01
  rms(prec ) = 0.13120E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7317
 11.4232  3.3345  2.4480  2.4480  2.1389  1.1850  1.1850  1.5090  1.5090  1.1543
  0.9572  0.9572  0.9192  0.9192  0.8325  0.8325  0.6468  0.6468  0.6514  0.4487
  0.2206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544973.74543487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49710881
  PAW double counting   =     28906.60128722   -28973.32912904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3414.04842360
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80112261 eV

  energy without entropy =     -639.80112261  energy(sigma->0) =     -639.80112261


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




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


    POTLOK:  cpu time      0.7411: real time      0.7454
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    150.4904: real time    151.7670
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      3.4610: real time      3.4874
    MIXING:  cpu time      0.0454: real time      0.0460
    --------------------------------------------
      LOOP:  cpu time    154.7466: real time    156.0544

 eigenvalue-minimisations  :  5688
 total energy-change (2. order) : 0.2241853E-03  (-0.2023260E-04)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4790224 magnetization 

 Broyden mixing:
  rms(total) = 0.87186E-02    rms(broyden)= 0.87186E-02
  rms(prec ) = 0.88792E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7499
 12.0812  3.4342  1.3098  1.3098  2.5002  2.3603  2.0360  2.0360  1.4617  0.7078
  0.7078  1.1951  0.9558  0.9558  0.9154  0.9154  0.8745  0.7507  0.7507  0.5496
  0.4750  0.2156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544974.14985339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49619109
  PAW double counting   =     28906.15317597   -28972.88042312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3413.64345783
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80089843 eV

  energy without entropy =     -639.80089843  energy(sigma->0) =     -639.80089843


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




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


    POTLOK:  cpu time      0.7392: real time      0.7441
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    131.5572: real time    132.6373
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      3.4682: real time      3.4906
    MIXING:  cpu time      0.0494: real time      0.0497
    --------------------------------------------
      LOOP:  cpu time    135.8226: real time    136.9302

 eigenvalue-minimisations  :  4792
 total energy-change (2. order) : 0.2503618E-03  (-0.4253134E-04)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4790753 magnetization 

 Broyden mixing:
  rms(total) = 0.30883E-02    rms(broyden)= 0.30883E-02
  rms(prec ) = 0.34162E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8328
 13.4702  4.1459  2.6551  1.3276  1.3276  2.3631  2.0732  2.0732  1.4926  1.0340
  1.0340  1.1634  0.9377  0.9377  0.9203  0.9203  0.9147  0.6266  0.6266  0.7181
  0.7181  0.4579  0.2170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544977.96075035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49606225
  PAW double counting   =     28905.41226236   -28972.13915757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3409.83253361
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80064807 eV

  energy without entropy =     -639.80064807  energy(sigma->0) =     -639.80064807


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




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


    POTLOK:  cpu time      0.7401: real time      0.7446
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time    134.9927: real time    136.1293
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      3.4585: real time      3.4801
    MIXING:  cpu time      0.0509: real time      0.0511
    --------------------------------------------
      LOOP:  cpu time    139.2509: real time    140.4139

 eigenvalue-minimisations  :  4984
 total energy-change (2. order) : 0.1291563E-03  (-0.1185193E-04)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4790515 magnetization 

 Broyden mixing:
  rms(total) = 0.27036E-02    rms(broyden)= 0.27036E-02
  rms(prec ) = 0.29985E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9252
 14.7585  5.1527  2.7958  1.3255  1.3255  2.4420  2.2136  1.7962  1.7962  1.4558
  0.6422  0.6422  1.1385  0.9891  0.9891  1.0280  0.9285  0.9285  0.9033  0.9033
  0.7488  0.6357  0.4493  0.2168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544983.19524626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49855229
  PAW double counting   =     28904.41545859   -28971.14234968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3404.60040269
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80051891 eV

  energy without entropy =     -639.80051891  energy(sigma->0) =     -639.80051891


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




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


    POTLOK:  cpu time      0.7395: real time      0.7436
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    156.9875: real time    158.3303
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      3.4672: real time      3.4961
    MIXING:  cpu time      0.0531: real time      0.0534
    --------------------------------------------
      LOOP:  cpu time    161.2556: real time    162.6318

 eigenvalue-minimisations  :  5840
 total energy-change (2. order) : 0.1087282E-03  (-0.8513385E-05)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4790949 magnetization 

 Broyden mixing:
  rms(total) = 0.28512E-02    rms(broyden)= 0.28512E-02
  rms(prec ) = 0.30726E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1052
 18.0015  6.8540  2.8914  1.3240  1.3240  2.3645  2.3294  2.1160  2.1160  1.4649
  0.6430  0.6430  1.1813  0.9691  0.9691  0.9034  0.9034  0.9204  0.9204  0.9007
  0.7664  0.7246  0.7246  0.4568  0.2168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544988.31878631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49954093
  PAW double counting   =     28903.91836357   -28970.64495091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3399.47804631
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80041018 eV

  energy without entropy =     -639.80041018  energy(sigma->0) =     -639.80041018


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




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


    POTLOK:  cpu time      0.7377: real time      0.7429
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    156.6801: real time    157.9922
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      3.4624: real time      3.4858
    MIXING:  cpu time      0.0540: real time      0.0542
    --------------------------------------------
      LOOP:  cpu time    160.9427: real time    162.2837

 eigenvalue-minimisations  :  6016
 total energy-change (2. order) : 0.7365453E-04  (-0.1525830E-04)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4790416 magnetization 

 Broyden mixing:
  rms(total) = 0.40581E-02    rms(broyden)= 0.40581E-02
  rms(prec ) = 0.41791E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1429
 19.0876  7.2128  2.9697  1.3241  1.3241  2.2466  2.2466  2.4442  2.3092  1.4263
  1.0641  1.0641  0.6418  0.6418  1.2259  0.9308  0.9308  0.9334  0.9057  0.9057
  0.9147  0.9147  0.7078  0.6712  0.4548  0.2168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544994.64431088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50248556
  PAW double counting   =     28904.07136515   -28970.79828316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3393.15506206
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80033653 eV

  energy without entropy =     -639.80033653  energy(sigma->0) =     -639.80033653


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




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


    POTLOK:  cpu time      0.7397: real time      0.7444
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    127.3292: real time    128.3577
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      3.4747: real time      3.4983
    MIXING:  cpu time      0.0556: real time      0.0559
    --------------------------------------------
      LOOP:  cpu time    131.6096: real time    132.6667

 eigenvalue-minimisations  :  4592
 total energy-change (2. order) :-0.4546909E-04  (-0.4220742E-04)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4790229 magnetization 

 Broyden mixing:
  rms(total) = 0.54820E-02    rms(broyden)= 0.54820E-02
  rms(prec ) = 0.55646E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0688
 19.1358  7.2102  2.9668  2.2590  2.2590  2.4506  2.3042  1.3241  1.3241  1.4266
  1.0717  1.0717  1.2243  0.9338  0.9338  0.9345  0.9148  0.9148  0.9050  0.9050
  0.6419  0.6419  0.7071  0.6713  0.4548  0.0546  0.2168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544997.28238851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50456914
  PAW double counting   =     28903.73701194   -28970.46411398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3390.51892945
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80038200 eV

  energy without entropy =     -639.80038200  energy(sigma->0) =     -639.80038200


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




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


    POTLOK:  cpu time      0.7391: real time      0.7435
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    146.1454: real time    147.3693
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      3.4549: real time      3.4831
    MIXING:  cpu time      0.0585: real time      0.0589
    --------------------------------------------
      LOOP:  cpu time    150.4064: real time    151.6634

 eigenvalue-minimisations  :  5464
 total energy-change (2. order) :-0.6218305E-04  (-0.8425274E-05)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4790183 magnetization 

 Broyden mixing:
  rms(total) = 0.67315E-02    rms(broyden)= 0.67315E-02
  rms(prec ) = 0.67998E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2141
 21.5515  8.0703  2.9724  2.7009  2.7009  1.3243  1.3243  2.5015  2.3080  1.3620
  1.3620  1.2093  1.2093  0.6419  0.6419  0.9542  0.9542  0.9762  0.9270  0.9270
  0.8966  0.8966  0.7624  0.7624  0.6925  0.6925  0.4553  0.2168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -544999.11555825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50487104
  PAW double counting   =     28903.98003637   -28970.70718408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3388.68607811
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80044418 eV

  energy without entropy =     -639.80044418  energy(sigma->0) =     -639.80044418


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




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


    POTLOK:  cpu time      0.7400: real time      0.7447
    SETDIJ:  cpu time      0.0075: real time      0.0076
     EDDAV:  cpu time    154.5455: real time    155.8068
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      3.4647: real time      3.4879
    MIXING:  cpu time      0.0627: real time      0.0631
    --------------------------------------------
      LOOP:  cpu time    158.8220: real time    160.1117

 eigenvalue-minimisations  :  5896
 total energy-change (2. order) : 0.5865648E-04  (-0.2059018E-05)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4789512 magnetization 

 Broyden mixing:
  rms(total) = 0.53150E-02    rms(broyden)= 0.53150E-02
  rms(prec ) = 0.53800E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3262
 23.4809  9.5301  4.0651  2.9642  1.3242  1.3242  2.4328  2.4328  2.2228  1.8914
  1.3799  0.6417  0.6417  1.2504  0.9602  0.9602  0.9402  0.9402  0.9562  0.9562
  0.9232  0.9232  0.8363  0.8363  0.6705  0.6705  0.6320  0.4554  0.2168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545003.23447474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50606822
  PAW double counting   =     28904.25464448   -28970.98177774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3384.56831460
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80038552 eV

  energy without entropy =     -639.80038552  energy(sigma->0) =     -639.80038552


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




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


    POTLOK:  cpu time      0.7432: real time      0.7475
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time    143.5141: real time    144.7082
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      3.4660: real time      3.4888
    MIXING:  cpu time      0.0641: real time      0.0644
    --------------------------------------------
      LOOP:  cpu time    147.7961: real time    149.0176

 eigenvalue-minimisations  :  5384
 total energy-change (2. order) : 0.9240797E-04  (-0.4263283E-04)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4789762 magnetization 

 Broyden mixing:
  rms(total) = 0.18127E-02    rms(broyden)= 0.18126E-02
  rms(prec ) = 0.19200E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2611
 23.6166  9.5454  4.2388  2.9569  1.3242  1.3242  2.4049  2.4049  2.2417  1.8562
  1.3869  0.6417  0.6417  0.9750  0.9750  1.2386  0.9676  0.9676  0.9371  0.9371
  0.9251  0.9251  0.8313  0.8313  0.6646  0.6646  0.6154  0.4556  0.1198  0.2168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545006.29731822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50479863
  PAW double counting   =     28904.11112917   -28970.83751452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3381.50485703
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80029311 eV

  energy without entropy =     -639.80029311  energy(sigma->0) =     -639.80029311


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




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


    POTLOK:  cpu time      0.7411: real time      0.7455
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    137.3559: real time    138.5007
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      3.4546: real time      3.4916
    MIXING:  cpu time      0.0666: real time      0.0670
    --------------------------------------------
      LOOP:  cpu time    141.6266: real time    142.8133

 eigenvalue-minimisations  :  5032
 total energy-change (2. order) :-0.6634885E-04  (-0.6005570E-04)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4789208 magnetization 

 Broyden mixing:
  rms(total) = 0.52197E-02    rms(broyden)= 0.52197E-02
  rms(prec ) = 0.52643E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2359
 24.2311  9.7078  4.4986  2.9293  1.3242  1.3242  2.3648  2.3648  2.0816  2.0816
  1.3809  1.0112  1.0112  0.6416  0.6416  1.2623  0.9658  0.9658  0.9321  0.9321
  0.9257  0.9257  0.8286  0.8286  0.6586  0.6586  0.6012  0.4556  0.2803  0.2803
  0.2168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545007.38330544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50452785
  PAW double counting   =     28903.92349284   -28970.64931572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3380.41922785
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80035946 eV

  energy without entropy =     -639.80035946  energy(sigma->0) =     -639.80035946


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




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


    POTLOK:  cpu time      0.7400: real time      0.7439
    SETDIJ:  cpu time      0.0072: real time      0.0073
     EDDAV:  cpu time    127.1053: real time    128.1529
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.4697: real time      3.4972
    MIXING:  cpu time      0.0689: real time      0.0694
    --------------------------------------------
      LOOP:  cpu time    131.3918: real time    132.4714

 eigenvalue-minimisations  :  4576
 total energy-change (2. order) : 0.1552666E-04  (-0.3830278E-05)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4789546 magnetization 

 Broyden mixing:
  rms(total) = 0.45557E-02    rms(broyden)= 0.45557E-02
  rms(prec ) = 0.46008E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1940
 24.4027  9.8084  4.5310  2.9373  2.4078  2.4078  1.3242  1.3242  2.0824  2.0824
  1.3994  1.0129  1.0129  1.2286  0.6415  0.6415  0.9724  0.9724  0.9392  0.9392
  0.9315  0.9315  0.8130  0.8130  0.6574  0.6574  0.6053  0.4555  0.4078  0.4078
  0.2415  0.2168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545008.16192249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50463240
  PAW double counting   =     28903.94789659   -28970.67371007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3379.64070921
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80034394 eV

  energy without entropy =     -639.80034394  energy(sigma->0) =     -639.80034394


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




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


    POTLOK:  cpu time      0.7361: real time      0.7446
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time    146.7504: real time    147.9345
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      3.4683: real time      3.4936
    MIXING:  cpu time      0.0710: real time      0.0714
    --------------------------------------------
      LOOP:  cpu time    151.0343: real time    152.2527

 eigenvalue-minimisations  :  5464
 total energy-change (2. order) : 0.1777705E-04  (-0.1668159E-04)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4789822 magnetization 

 Broyden mixing:
  rms(total) = 0.29007E-02    rms(broyden)= 0.29007E-02
  rms(prec ) = 0.29538E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2710
 25.9776 10.5797  5.1475  2.9250  2.4877  2.4877  1.3243  1.3243  2.2273  1.9121
  1.4477  0.9121  0.9121  1.0174  1.0174  0.6418  0.6418  1.1410  0.9851  0.9851
  0.9306  0.9306  0.9088  0.9088  0.8207  0.8207  0.6727  0.6727  0.6059  0.4552
  0.4526  0.4526  0.2168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545009.07173841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50527971
  PAW double counting   =     28904.63313160   -28971.35981317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3378.73065474
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80032616 eV

  energy without entropy =     -639.80032616  energy(sigma->0) =     -639.80032616


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




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


    POTLOK:  cpu time      0.7378: real time      0.7423
    SETDIJ:  cpu time      0.0098: real time      0.0098
     EDDAV:  cpu time    139.6647: real time    141.1372
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      3.4593: real time      3.4816
    MIXING:  cpu time      0.0750: real time      0.0754
    --------------------------------------------
      LOOP:  cpu time    143.9482: real time    145.4480

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.1715940E-04  (-0.9762983E-05)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4789622 magnetization 

 Broyden mixing:
  rms(total) = 0.46673E-02    rms(broyden)= 0.46673E-02
  rms(prec ) = 0.47000E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3308
 27.9540 10.9049  5.7549  2.8844  1.3243  1.3243  2.5073  2.5073  2.2735  2.2735
  1.4617  1.2623  1.2623  0.9404  0.9404  1.1469  0.6417  0.6417  0.8782  0.8782
  0.9311  0.9311  0.9152  0.9152  0.9022  0.7948  0.6918  0.6918  0.6400  0.4742
  0.4742  0.4541  0.4541  0.2168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545010.39879737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50562636
  PAW double counting   =     28904.97126409   -28971.69832859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3377.40357666
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80034332 eV

  energy without entropy =     -639.80034332  energy(sigma->0) =     -639.80034332


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




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


    POTLOK:  cpu time      0.7373: real time      0.7415
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    150.9981: real time    152.2534
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      3.4740: real time      3.4971
    MIXING:  cpu time      0.0789: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time    155.2973: real time    156.5804

 eigenvalue-minimisations  :  5720
 total energy-change (2. order) : 0.1470288E-04  (-0.2924472E-05)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4789766 magnetization 

 Broyden mixing:
  rms(total) = 0.46297E-02    rms(broyden)= 0.46297E-02
  rms(prec ) = 0.46564E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4146
 30.4650 11.9654  6.3205  2.8559  2.5289  2.5289  2.4520  1.3243  1.3243  2.0148
  1.7143  1.3642  1.3642  1.0489  1.0489  0.6417  0.6417  0.6467  0.6467  1.0289
  1.0289  0.9172  0.9172  0.9114  0.9114  0.9307  0.6710  0.6710  0.6707  0.6707
  0.5368  0.5368  0.5379  0.4552  0.2168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545011.67308122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50517478
  PAW double counting   =     28904.90588089   -28971.63284750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3376.12892442
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80032862 eV

  energy without entropy =     -639.80032862  energy(sigma->0) =     -639.80032862


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




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


    POTLOK:  cpu time      0.7368: real time      0.7410
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    152.8108: real time    154.0224
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      3.4576: real time      3.4798
    MIXING:  cpu time      0.0836: real time      0.0841
    --------------------------------------------
      LOOP:  cpu time    157.0974: real time    158.3359

 eigenvalue-minimisations  :  5704
 total energy-change (2. order) :-0.5820202E-05  (-0.6202174E-05)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4790851 magnetization 

 Broyden mixing:
  rms(total) = 0.45675E-02    rms(broyden)= 0.45675E-02
  rms(prec ) = 0.45909E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3898
 30.9621 12.0487  6.1900  2.9105  2.6883  2.6883  2.5307  1.3243  1.3243  2.1136
  1.7007  1.4554  1.0881  1.0881  1.1878  0.6417  0.6417  0.6435  0.6435  1.0390
  1.0390  0.8859  0.8859  0.9064  0.9064  0.8543  0.7323  0.7323  0.7126  0.7126
  0.6574  0.4781  0.4781  0.2168  0.4553  0.4690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545012.66829242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50412360
  PAW double counting   =     28905.03656284   -28971.76327777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3375.13291954
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80033444 eV

  energy without entropy =     -639.80033444  energy(sigma->0) =     -639.80033444


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




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


    POTLOK:  cpu time      0.7365: real time      0.7403
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    127.6258: real time    128.6733
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      3.4702: real time      3.4947
    MIXING:  cpu time      0.0836: real time      0.0844
    --------------------------------------------
      LOOP:  cpu time    131.9246: real time    133.0012

 eigenvalue-minimisations  :  4624
 total energy-change (2. order) :-0.1353655E-04  (-0.4632893E-05)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4790508 magnetization 

 Broyden mixing:
  rms(total) = 0.42278E-02    rms(broyden)= 0.42278E-02
  rms(prec ) = 0.42520E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3580
 31.4100 12.1866  6.2123  2.8445  2.8445  2.6586  2.6586  1.3243  1.3243  2.1159
  1.6060  1.4606  1.1312  1.1312  1.2040  0.6419  0.6419  0.6534  0.6534  1.0219
  1.0219  0.8882  0.8882  0.8766  0.8766  0.8153  0.7582  0.7582  0.7033  0.7033
  0.6515  0.4551  0.4894  0.4894  0.2168  0.4643  0.4643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545012.95401128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50441303
  PAW double counting   =     28905.11434822   -28971.84122598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3374.84734082
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80034797 eV

  energy without entropy =     -639.80034797  energy(sigma->0) =     -639.80034797


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




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


    POTLOK:  cpu time      0.7354: real time      0.7402
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    118.5487: real time    119.5272
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      3.4659: real time      3.4873
    MIXING:  cpu time      0.0877: real time      0.0887
    --------------------------------------------
      LOOP:  cpu time    122.8461: real time    123.8518

 eigenvalue-minimisations  :  4168
 total energy-change (2. order) :-0.6107417E-05  (-0.3405836E-06)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4790617 magnetization 

 Broyden mixing:
  rms(total) = 0.41139E-02    rms(broyden)= 0.41139E-02
  rms(prec ) = 0.41383E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3386
 31.6516 12.2714  6.1559  2.9313  2.9313  2.4989  2.4989  1.3243  1.3243  1.9970
  1.9970  1.4847  1.1664  1.1664  0.8360  0.8360  1.1695  0.6419  0.6419  0.9827
  0.9827  0.8813  0.8913  0.8913  0.8597  0.8597  0.7562  0.7562  0.6495  0.6495
  0.6839  0.6839  0.6573  0.5018  0.5018  0.2168  0.4552  0.4809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545013.11982613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50442630
  PAW double counting   =     28905.03328348   -28971.76022895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3374.68147763
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80035408 eV

  energy without entropy =     -639.80035408  energy(sigma->0) =     -639.80035408


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




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


    POTLOK:  cpu time      0.7384: real time      0.7421
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     97.1188: real time     97.8936
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      3.4555: real time      3.4815
    MIXING:  cpu time      0.0914: real time      0.0919
    --------------------------------------------
      LOOP:  cpu time    101.4127: real time    102.2177

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.1637629E-05  (-0.1519180E-06)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4790656 magnetization 

 Broyden mixing:
  rms(total) = 0.33128E-02    rms(broyden)= 0.33128E-02
  rms(prec ) = 0.33408E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5304
 34.8078 14.0316  6.6862  3.4440  3.4440  3.1528  2.7061  2.7061  1.3243  1.3243
  2.1628  1.5190  1.4199  1.4199  0.7385  0.7385  0.6419  0.6419  0.9743  0.9743
  1.0695  0.9983  0.9983  0.9263  0.9263  0.8979  0.8979  0.7257  0.7257  0.7812
  0.7812  0.4892  0.4892  0.6829  0.6656  0.5997  0.4552  0.4992  0.2168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545013.36723832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50423529
  PAW double counting   =     28904.89534590   -28971.62217178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3374.43399566
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80035572 eV

  energy without entropy =     -639.80035572  energy(sigma->0) =     -639.80035572


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




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


    POTLOK:  cpu time      0.7334: real time      0.7371
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    133.2454: real time    134.3765
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      3.4567: real time      3.4809
    MIXING:  cpu time      0.0956: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time    137.5395: real time    138.6993

 eigenvalue-minimisations  :  4856
 total energy-change (2. order) :-0.8225637E-05  (-0.2833817E-05)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4790318 magnetization 

 Broyden mixing:
  rms(total) = 0.17661E-02    rms(broyden)= 0.17661E-02
  rms(prec ) = 0.18056E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5641
 36.8083 14.9102  6.7219  3.7685  3.7685  2.8640  2.8640  2.6338  1.3243  1.3243
  2.1925  1.5243  1.3147  1.3147  1.0916  1.0916  0.7456  0.7456  0.6419  0.6419
  1.0754  0.9731  0.9731  0.6869  0.6869  0.9093  0.9093  0.8512  0.8512  0.7971
  0.7971  0.6741  0.6741  0.6312  0.6312  0.4907  0.4907  0.4551  0.4963  0.2168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545015.15285702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50363773
  PAW double counting   =     28903.94485615   -28970.67100700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3372.64846266
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80036394 eV

  energy without entropy =     -639.80036394  energy(sigma->0) =     -639.80036394


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




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


    POTLOK:  cpu time      0.7320: real time      0.7372
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    126.8089: real time    127.8676
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      3.4720: real time      3.4957
    MIXING:  cpu time      0.1004: real time      0.1011
    --------------------------------------------
      LOOP:  cpu time    131.1219: real time    132.2104

 eigenvalue-minimisations  :  4616
 total energy-change (2. order) : 0.1167202E-05  (-0.2896933E-05)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4790477 magnetization 

 Broyden mixing:
  rms(total) = 0.24015E-02    rms(broyden)= 0.24015E-02
  rms(prec ) = 0.24301E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5046
 36.9184 14.9020  6.7288  3.7013  3.7013  2.9172  2.9172  2.6151  2.1920  1.3243
  1.3243  1.5290  1.3277  1.3277  1.0805  1.0805  1.0781  0.0716  0.7432  0.7432
  0.6419  0.6419  0.9708  0.9708  0.9087  0.9087  0.8484  0.8484  0.7901  0.7901
  0.6883  0.6883  0.6785  0.6785  0.6400  0.6221  0.4904  0.4904  0.4551  0.4961
  0.2168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545015.64367879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50392897
  PAW double counting   =     28903.84875119   -28970.57486814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3372.15796486
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80036278 eV

  energy without entropy =     -639.80036278  energy(sigma->0) =     -639.80036278


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




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


    POTLOK:  cpu time      0.7323: real time      0.7372
    SETDIJ:  cpu time      0.0072: real time      0.0073
     EDDAV:  cpu time    126.1168: real time    127.1420
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time    126.8573: real time    127.8875

 eigenvalue-minimisations  :  4552
 total energy-change (2. order) : 0.5580005E-06  (-0.6546606E-06)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4790477 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545015.68371781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50405810
  PAW double counting   =     28903.84254024   -28970.56865567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3372.11805593
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80036222 eV

  energy without entropy =     -639.80036222  energy(sigma->0) =     -639.80036222


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




 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 -57.7877       2 -57.8173       3 -57.8203       4 -57.8252       5 -57.8239
       6 -57.8237       7 -57.8217       8 -57.8200       9 -57.8186      10 -57.8239
      11 -57.8199      12 -57.8186      13 -57.8200      14 -57.8198      15 -57.8195
      16 -57.8217      17 -57.8237      18 -57.8251      19 -57.8252      20 -57.8195
      21 -57.8216      22 -57.8251      23 -57.8199      24 -57.8153      25 -57.7877
      26 -57.8198      27 -57.8195      28 -57.8216      29 -57.8203      30 -57.8195
      31 -57.8153      32 -57.8173      33 -41.4912      34 -41.4901      35 -41.4895
      36 -41.4908      37 -41.5161      38 -41.4820      39 -41.4929      40 -41.4950
      41 -41.4892      42 -41.4902      43 -41.5161      44 -41.4820      45 -41.4895
      46 -41.4901      47 -41.4902      48 -41.4912      49 -41.4892      50 -41.4922
      51 -41.4945      52 -41.4945      53 -41.4963      54 -41.4961      55 -41.4963
      56 -41.4900      57 -41.4922      58 -41.4905      59 -41.4950      60 -41.4929
      61 -41.4905      62 -41.4900      63 -41.4908      64 -41.4961      65 -71.4104
      66 -71.4097      67 -71.4113      68 -71.4118      69 -71.4088      70 -71.4099
      71 -71.4115      72 -71.4090      73 -71.4152      74 -71.4045      75 -71.4032
      76 -71.4088      77 -71.4118      78 -71.4113      79 -71.4104      80 -71.4097
      81 -71.4099      82 -71.4115      83 -71.4137      84 -71.4152      85 -71.4152
      86 -71.4139      87 -71.4120      88 -71.4102      89 -71.4032      90 -71.4090
      91 -71.4102      92 -71.4120      93 -71.4139      94 -71.4152      95 -71.4137
      96 -71.4045
 
 
 
 E-fermi :  -5.8235     XC(G=0):  -4.7660     alpha+bet : -3.3258

 Fermi energy:        -5.8234837582

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7273      2.00000
      2     -20.7246      2.00000
      3     -20.7187      2.00000
      4     -20.7144      2.00000
      5     -20.7067      2.00000
      6     -20.6979      2.00000
      7     -20.6881      2.00000
      8     -20.6774      2.00000
      9     -20.6657      2.00000
     10     -20.6534      2.00000
     11     -20.6406      2.00000
     12     -20.6274      2.00000
     13     -20.6140      2.00000
     14     -20.6005      2.00000
     15     -20.5872      2.00000
     16     -20.5742      2.00000
     17     -20.5617      2.00000
     18     -20.5497      2.00000
     19     -20.5384      2.00000
     20     -20.5279      2.00000
     21     -20.5182      2.00000
     22     -20.5093      2.00000
     23     -20.5013      2.00000
     24     -20.4941      2.00000
     25     -20.4877      2.00000
     26     -20.4825      2.00000
     27     -20.4776      2.00000
     28     -20.4734      2.00000
     29     -20.4720      2.00000
     30     -20.4684      2.00000
     31     -20.4670      2.00000
     32     -20.4669      2.00000
     33     -11.7352      2.00000
     34     -11.7340      2.00000
     35     -11.7298      2.00000
     36     -11.7282      2.00000
     37     -11.7247      2.00000
     38     -11.7208      2.00000
     39     -11.7163      2.00000
     40     -11.7117      2.00000
     41     -11.7069      2.00000
     42     -11.7019      2.00000
     43     -11.6968      2.00000
     44     -11.6917      2.00000
     45     -11.6866      2.00000
     46     -11.6816      2.00000
     47     -11.6802      2.00000
     48     -11.6793      2.00000
     49     -11.6768      2.00000
     50     -11.6752      2.00000
     51     -11.6739      2.00000
     52     -11.6727      2.00000
     53     -11.6711      2.00000
     54     -11.6693      2.00000
     55     -11.6681      2.00000
     56     -11.6665      2.00000
     57     -11.6648      2.00000
     58     -11.6641      2.00000
     59     -11.6618      2.00000
     60     -11.6615      2.00000
     61     -11.6606      2.00000
     62     -11.6604      2.00000
     63     -11.6587      2.00000
     64     -11.6587      2.00000
     65      -7.7826      2.00000
     66      -7.7825      2.00000
     67      -7.7810      2.00000
     68      -7.7807      2.00000
     69      -7.7770      2.00000
     70      -7.7765      2.00000
     71      -7.7759      2.00000
     72      -7.7754      2.00000
     73      -7.7737      2.00000
     74      -7.7725      2.00000
     75      -7.7723      2.00000
     76      -7.7718      2.00000
     77      -7.7685      2.00000
     78      -7.7618      2.00000
     79      -7.7527      2.00000
     80      -7.7412      2.00000
     81      -7.7276      2.00000
     82      -7.7122      2.00000
     83      -7.6953      2.00000
     84      -7.6774      2.00000
     85      -7.6589      2.00000
     86      -7.6403      2.00000
     87      -7.6219      2.00000
     88      -7.6041      2.00000
     89      -7.5873      2.00000
     90      -7.5720      2.00000
     91      -7.5580      2.00000
     92      -7.5461      2.00000
     93      -7.5377      2.00000
     94      -7.5284      2.00000
     95      -7.5238      2.00000
     96      -7.5213      2.00000
     97      -7.2165      2.00000
     98      -7.2072      2.00000
     99      -7.1908      2.00000
    100      -7.1719      2.00000
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    105      -6.9906      2.00000
    106      -6.9414      2.00000
    107      -6.8888      2.00000
    108      -6.8332      2.00000
    109      -6.8161      2.00000
    110      -6.8158      2.00000
    111      -6.8115      2.00000
    112      -6.8111      2.00000
    113      -6.8043      2.00000
    114      -6.8029      2.00000
    115      -6.7981      2.00000
    116      -6.7973      2.00000
    117      -6.7928      2.00000
    118      -6.7912      2.00000
    119      -6.7799      2.00000
    120      -6.7752      2.00000
    121      -6.7630      2.00000
    122      -6.7412      2.00000
    123      -6.7153      2.00000
    124      -6.7150      2.00000
    125      -6.6845      2.00000
    126      -6.6542      2.00000
    127      -6.6501      2.00000
    128      -6.6119      2.00000
    129      -6.5923      2.00000
    130      -6.5704      2.00000
    131      -6.5303      2.00000
    132      -6.5259      2.00000
    133      -6.4790      2.00000
    134      -6.4689      2.00000
    135      -6.4300      2.00000
    136      -6.4085      2.00000
    137      -6.3797      2.00000
    138      -6.3498      2.00000
    139      -6.3288      2.00000
    140      -6.2933      2.00000
    141      -6.2782      2.00000
    142      -6.2394      2.00000
    143      -6.2288      2.00000
    144      -6.1887      2.00000
    145      -6.1816      2.00000
    146      -6.1416      2.00000
    147      -6.1377      2.00000
    148      -6.0986      2.00000
    149      -6.0985      2.00000
    150      -6.0656      2.00000
    151      -6.0598      2.00000
    152      -6.0365      2.00000
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    154      -6.0175      2.00000
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    156      -5.9967      2.00000
    157      -5.9736      2.00000
    158      -5.9530      2.00000
    159      -5.9407      2.00000
    160      -5.9330      2.00000
    161       1.3746      0.00000
    162       1.3855      0.00000
    163       1.4045      0.00000
    164       1.4271      0.00000
    165       1.4586      0.00000
    166       1.4961      0.00000
    167       1.5395      0.00000
    168       1.5885      0.00000
    169       1.6430      0.00000
    170       1.7025      0.00000
    171       1.7160      0.00000
    172       1.7171      0.00000
    173       1.7236      0.00000
    174       1.7275      0.00000
    175       1.7368      0.00000
    176       1.7427      0.00000
    177       1.7567      0.00000
    178       1.7605      0.00000
    179       1.7666      0.00000
    180       1.7816      0.00000
    181       1.7863      0.00000
    182       1.8033      0.00000
    183       1.8238      0.00000
    184       1.8247      0.00000
    185       1.8347      0.00000
    186       1.8455      0.00000
    187       1.8599      0.00000
    188       1.8695      0.00000
    189       1.8708      0.00000
    190       1.9065      0.00000
    191       1.9253      0.00000
    192       1.9812      0.00000
    193       1.9874      0.00000
    194       2.0563      0.00000
    195       2.0584      0.00000
    196       2.1307      0.00000
    197       2.1372      0.00000
    198       2.2086      0.00000
    199       2.2171      0.00000
    200       2.2858      0.00000
    201       2.2974      0.00000
    202       2.3501      0.00000
    203       2.3772      0.00000
    204       2.3900      0.00000
    205       2.4282      0.00000
    206       2.4559      0.00000
    207       2.4969      0.00000
    208       2.5327      0.00000
    209       2.5479      0.00000
    210       2.6076      0.00000
    211       2.6577      0.00000
    212       2.6782      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -20.7014      2.00000
      2     -20.6991      2.00000
      3     -20.6937      2.00000
      4     -20.6900      2.00000
      5     -20.6833      2.00000
      6     -20.6757      2.00000
      7     -20.6671      2.00000
      8     -20.6580      2.00000
      9     -20.6480      2.00000
     10     -20.6375      2.00000
     11     -20.6266      2.00000
     12     -20.6155      2.00000
     13     -20.6042      2.00000
     14     -20.5930      2.00000
     15     -20.5820      2.00000
     16     -20.5714      2.00000
     17     -20.5612      2.00000
     18     -20.5516      2.00000
     19     -20.5427      2.00000
     20     -20.5345      2.00000
     21     -20.5270      2.00000
     22     -20.5203      2.00000
     23     -20.5143      2.00000
     24     -20.5090      2.00000
     25     -20.5044      2.00000
     26     -20.5009      2.00000
     27     -20.4975      2.00000
     28     -20.4938      2.00000
     29     -20.4933      2.00000
     30     -20.4912      2.00000
     31     -20.4892      2.00000
     32     -20.4892      2.00000
     33     -11.7356      2.00000
     34     -11.7340      2.00000
     35     -11.7293      2.00000
     36     -11.7271      2.00000
     37     -11.7226      2.00000
     38     -11.7177      2.00000
     39     -11.7121      2.00000
     40     -11.7065      2.00000
     41     -11.7006      2.00000
     42     -11.6947      2.00000
     43     -11.6902      2.00000
     44     -11.6891      2.00000
     45     -11.6884      2.00000
     46     -11.6845      2.00000
     47     -11.6825      2.00000
     48     -11.6820      2.00000
     49     -11.6778      2.00000
     50     -11.6772      2.00000
     51     -11.6734      2.00000
     52     -11.6720      2.00000
     53     -11.6684      2.00000
     54     -11.6668      2.00000
     55     -11.6640      2.00000
     56     -11.6620      2.00000
     57     -11.6612      2.00000
     58     -11.6597      2.00000
     59     -11.6561      2.00000
     60     -11.6553      2.00000
     61     -11.6543      2.00000
     62     -11.6535      2.00000
     63     -11.6533      2.00000
     64     -11.6529      2.00000
     65      -7.8446      2.00000
     66      -7.8393      2.00000
     67      -7.8297      2.00000
     68      -7.8205      2.00000
     69      -7.8070      2.00000
     70      -7.7924      2.00000
     71      -7.7775      2.00000
     72      -7.7634      2.00000
     73      -7.7511      2.00000
     74      -7.7415      2.00000
     75      -7.7353      2.00000
     76      -7.7320      2.00000
     77      -7.7301      2.00000
     78      -7.7279      2.00000
     79      -7.7244      2.00000
     80      -7.7195      2.00000
     81      -7.7130      2.00000
     82      -7.7049      2.00000
     83      -7.6953      2.00000
     84      -7.6846      2.00000
     85      -7.6734      2.00000
     86      -7.6618      2.00000
     87      -7.6503      2.00000
     88      -7.6393      2.00000
     89      -7.6289      2.00000
     90      -7.6195      2.00000
     91      -7.6109      2.00000
     92      -7.6031      2.00000
     93      -7.5991      2.00000
     94      -7.5937      2.00000
     95      -7.5909      2.00000
     96      -7.5903      2.00000
     97      -7.2387      2.00000
     98      -7.2385      2.00000
     99      -7.2237      2.00000
    100      -7.2229      2.00000
    101      -7.1997      2.00000
    102      -7.1978      2.00000
    103      -7.1714      2.00000
    104      -7.1686      2.00000
    105      -7.1353      2.00000
    106      -7.1328      2.00000
    107      -7.0964      2.00000
    108      -7.0953      2.00000
    109      -7.0611      2.00000
    110      -7.0537      2.00000
    111      -7.0312      2.00000
    112      -7.0234      2.00000
    113      -6.9955      2.00000
    114      -6.9450      2.00000
    115      -6.8895      2.00000
    116      -6.8321      2.00000
    117      -6.7751      2.00000
    118      -6.7254      2.00000
    119      -6.7106      2.00000
    120      -6.7004      2.00000
    121      -6.6698      2.00000
    122      -6.6692      2.00000
    123      -6.6294      2.00000
    124      -6.6254      2.00000
    125      -6.5837      2.00000
    126      -6.5806      2.00000
    127      -6.5369      2.00000
    128      -6.5338      2.00000
    129      -6.4891      2.00000
    130      -6.4864      2.00000
    131      -6.4397      2.00000
    132      -6.4396      2.00000
    133      -6.3935      2.00000
    134      -6.3892      2.00000
    135      -6.3467      2.00000
    136      -6.3402      2.00000
    137      -6.2987      2.00000
    138      -6.2937      2.00000
    139      -6.2501      2.00000
    140      -6.2495      2.00000
    141      -6.2071      2.00000
    142      -6.2026      2.00000
    143      -6.1660      2.00000
    144      -6.1586      2.00000
    145      -6.1275      2.00000
    146      -6.1184      2.00000
    147      -6.0942      2.00000
    148      -6.0816      2.00000
    149      -6.0557      2.00000
    150      -6.0379      2.00000
    151      -6.0172      2.00000
    152      -6.0141      2.00000
    153      -5.9947      2.00000
    154      -5.9938      2.00000
    155      -5.9740      2.00000
    156      -5.9736      2.00000
    157      -5.9613      2.00000
    158      -5.9611      2.00000
    159      -5.9533      2.00000
    160      -5.9533      2.00000
    161       1.3320      0.00000
    162       1.3322      0.00000
    163       1.3430      0.00000
    164       1.3435      0.00000
    165       1.3615      0.00000
    166       1.3619      0.00000
    167       1.3817      0.00000
    168       1.3835      0.00000
    169       1.4061      0.00000
    170       1.4127      0.00000
    171       1.4316      0.00000
    172       1.4394      0.00000
    173       1.4596      0.00000
    174       1.4626      0.00000
    175       1.4729      0.00000
    176       1.4772      0.00000
    177       1.5107      0.00000
    178       1.5649      0.00000
    179       1.6263      0.00000
    180       1.6931      0.00000
    181       1.7626      0.00000
    182       1.8315      0.00000
    183       1.8956      0.00000
    184       1.9498      0.00000
    185       1.9648      0.00000
    186       1.9697      0.00000
    187       1.9879      0.00000
    188       1.9913      0.00000
    189       2.0248      0.00000
    190       2.0276      0.00000
    191       2.0743      0.00000
    192       2.0777      0.00000
    193       2.1323      0.00000
    194       2.1367      0.00000
    195       2.1984      0.00000
    196       2.2004      0.00000
    197       2.2685      0.00000
    198       2.2686      0.00000
    199       2.3396      0.00000
    200       2.3408      0.00000
    201       2.4109      0.00000
    202       2.4142      0.00000
    203       2.4798      0.00000
    204       2.4885      0.00000
    205       2.5440      0.00000
    206       2.5617      0.00000
    207       2.6016      0.00000
    208       2.6293      0.00000
    209       2.6625      0.00000
    210       2.6843      0.00000
    211       2.7302      0.00000
    212       2.7577      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -20.6348      2.00000
      2     -20.6334      2.00000
      3     -20.6292      2.00000
      4     -20.6274      2.00000
      5     -20.6234      2.00000
      6     -20.6188      2.00000
      7     -20.6138      2.00000
      8     -20.6086      2.00000
      9     -20.6031      2.00000
     10     -20.5974      2.00000
     11     -20.5917      2.00000
     12     -20.5861      2.00000
     13     -20.5807      2.00000
     14     -20.5756      2.00000
     15     -20.5709      2.00000
     16     -20.5666      2.00000
     17     -20.5629      2.00000
     18     -20.5598      2.00000
     19     -20.5573      2.00000
     20     -20.5563      2.00000
     21     -20.5562      2.00000
     22     -20.5549      2.00000
     23     -20.5530      2.00000
     24     -20.5529      2.00000
     25     -20.5522      2.00000
     26     -20.5517      2.00000
     27     -20.5517      2.00000
     28     -20.5509      2.00000
     29     -20.5508      2.00000
     30     -20.5508      2.00000
     31     -20.5337      2.00000
     32     -20.5337      2.00000
     33     -11.7305      2.00000
     34     -11.7282      2.00000
     35     -11.7228      2.00000
     36     -11.7196      2.00000
     37     -11.7136      2.00000
     38     -11.7127      2.00000
     39     -11.7103      2.00000
     40     -11.7074      2.00000
     41     -11.7047      2.00000
     42     -11.7027      2.00000
     43     -11.6992      2.00000
     44     -11.6967      2.00000
     45     -11.6919      2.00000
     46     -11.6901      2.00000
     47     -11.6842      2.00000
     48     -11.6830      2.00000
     49     -11.6764      2.00000
     50     -11.6756      2.00000
     51     -11.6689      2.00000
     52     -11.6682      2.00000
     53     -11.6615      2.00000
     54     -11.6609      2.00000
     55     -11.6549      2.00000
     56     -11.6543      2.00000
     57     -11.6504      2.00000
     58     -11.6500      2.00000
     59     -11.6439      2.00000
     60     -11.6437      2.00000
     61     -11.6413      2.00000
     62     -11.6411      2.00000
     63     -11.6400      2.00000
     64     -11.6399      2.00000
     65      -7.8607      2.00000
     66      -7.8555      2.00000
     67      -7.8459      2.00000
     68      -7.8364      2.00000
     69      -7.8217      2.00000
     70      -7.8047      2.00000
     71      -7.7853      2.00000
     72      -7.7639      2.00000
     73      -7.7461      2.00000
     74      -7.7449      2.00000
     75      -7.7408      2.00000
     76      -7.7405      2.00000
     77      -7.7393      2.00000
     78      -7.7359      2.00000
     79      -7.7320      2.00000
     80      -7.7273      2.00000
     81      -7.7223      2.00000
     82      -7.7165      2.00000
     83      -7.7157      2.00000
     84      -7.7100      2.00000
     85      -7.7024      2.00000
     86      -7.6935      2.00000
     87      -7.6903      2.00000
     88      -7.6832      2.00000
     89      -7.6711      2.00000
     90      -7.6656      2.00000
     91      -7.6578      2.00000
     92      -7.6464      2.00000
     93      -7.6424      2.00000
     94      -7.6356      2.00000
     95      -7.6188      2.00000
     96      -7.6178      2.00000
     97      -7.4410      2.00000
     98      -7.4408      2.00000
     99      -7.4136      2.00000
    100      -7.4133      2.00000
    101      -7.3736      2.00000
    102      -7.3730      2.00000
    103      -7.3267      2.00000
    104      -7.3261      2.00000
    105      -7.2711      2.00000
    106      -7.2705      2.00000
    107      -7.2103      2.00000
    108      -7.2095      2.00000
    109      -7.1449      2.00000
    110      -7.1437      2.00000
    111      -7.0757      2.00000
    112      -7.0737      2.00000
    113      -7.0036      2.00000
    114      -7.0004      2.00000
    115      -6.9296      2.00000
    116      -6.9248      2.00000
    117      -6.8550      2.00000
    118      -6.8478      2.00000
    119      -6.7807      2.00000
    120      -6.7709      2.00000
    121      -6.7099      2.00000
    122      -6.6952      2.00000
    123      -6.6508      2.00000
    124      -6.6110      2.00000
    125      -6.5512      2.00000
    126      -6.5202      2.00000
    127      -6.4757      2.00000
    128      -6.4677      2.00000
    129      -6.4113      2.00000
    130      -6.4074      2.00000
    131      -6.3508      2.00000
    132      -6.3486      2.00000
    133      -6.2953      2.00000
    134      -6.2925      2.00000
    135      -6.2431      2.00000
    136      -6.2418      2.00000
    137      -6.1962      2.00000
    138      -6.1950      2.00000
    139      -6.1535      2.00000
    140      -6.1528      2.00000
    141      -6.1152      2.00000
    142      -6.1151      2.00000
    143      -6.0815      2.00000
    144      -6.0810      2.00000
    145      -6.0519      2.00000
    146      -6.0510      2.00000
    147      -6.0259      2.00000
    148      -6.0251      2.00000
    149      -6.0035      2.00000
    150      -6.0028      2.00000
    151      -5.9849      2.00000
    152      -5.9845      2.00000
    153      -5.9705      2.00000
    154      -5.9703      2.00000
    155      -5.9569      2.00000
    156      -5.9568      2.00000
    157      -5.9496      2.00000
    158      -5.9496      2.00000
    159      -5.9450      2.00000
    160      -5.9450      2.00000
    161       1.1023      0.00000
    162       1.1024      0.00000
    163       1.1193      0.00000
    164       1.1197      0.00000
    165       1.1480      0.00000
    166       1.1490      0.00000
    167       1.1838      0.00000
    168       1.1857      0.00000
    169       1.2317      0.00000
    170       1.2346      0.00000
    171       1.2876      0.00000
    172       1.2920      0.00000
    173       1.3509      0.00000
    174       1.3571      0.00000
    175       1.4206      0.00000
    176       1.4289      0.00000
    177       1.4951      0.00000
    178       1.5058      0.00000
    179       1.5727      0.00000
    180       1.5858      0.00000
    181       1.6507      0.00000
    182       1.6664      0.00000
    183       1.7274      0.00000
    184       1.7391      0.00000
    185       1.7900      0.00000
    186       1.8008      0.00000
    187       1.8736      0.00000
    188       1.9528      0.00000
    189       2.0338      0.00000
    190       2.1147      0.00000
    191       2.1895      0.00000
    192       2.2157      0.00000
    193       2.2489      0.00000
    194       2.2578      0.00000
    195       2.2920      0.00000
    196       2.3224      0.00000
    197       2.3676      0.00000
    198       2.4123      0.00000
    199       2.4607      0.00000
    200       2.5037      0.00000
    201       2.5474      0.00000
    202       2.5519      0.00000
    203       2.6014      0.00000
    204       2.6029      0.00000
    205       2.6567      0.00000
    206       2.6572      0.00000
    207       2.7089      0.00000
    208       2.7110      0.00000
    209       2.7607      0.00000
    210       2.7633      0.00000
    211       2.8076      0.00000
    212       2.8205      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -20.6855      2.00000
      2     -20.6832      2.00000
      3     -20.6777      2.00000
      4     -20.6741      2.00000
      5     -20.6673      2.00000
      6     -20.6596      2.00000
      7     -20.6511      2.00000
      8     -20.6418      2.00000
      9     -20.6318      2.00000
     10     -20.6212      2.00000
     11     -20.6103      2.00000
     12     -20.5991      2.00000
     13     -20.5878      2.00000
     14     -20.5765      2.00000
     15     -20.5654      2.00000
     16     -20.5547      2.00000
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     30     -20.4738      2.00000
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     35     -11.9726      2.00000
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     38     -11.9657      2.00000
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     60     -11.9299      2.00000
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     65      -7.3568      2.00000
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    161       1.2332      0.00000
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    209       2.1833      0.00000
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 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
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      2     -20.6618      2.00000
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     33     -11.9830      2.00000
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     65      -7.4088      2.00000
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    212       2.2568      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -20.6085      2.00000
      2     -20.6073      2.00000
      3     -20.6032      2.00000
      4     -20.6016      2.00000
      5     -20.5980      2.00000
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     10     -20.5747      2.00000
     11     -20.5697      2.00000
     12     -20.5649      2.00000
     13     -20.5602      2.00000
     14     -20.5558      2.00000
     15     -20.5519      2.00000
     16     -20.5484      2.00000
     17     -20.5456      2.00000
     18     -20.5445      2.00000
     19     -20.5440      2.00000
     20     -20.5428      2.00000
     21     -20.5418      2.00000
     22     -20.5413      2.00000
     23     -20.5397      2.00000
     24     -20.5397      2.00000
     25     -20.5389      2.00000
     26     -20.5387      2.00000
     27     -20.5384      2.00000
     28     -20.5379      2.00000
     29     -20.5374      2.00000
     30     -20.5374      2.00000
     31     -20.5182      2.00000
     32     -20.5182      2.00000
     33     -11.9899      2.00000
     34     -11.9874      2.00000
     35     -11.9836      2.00000
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     38     -11.9786      2.00000
     39     -11.9753      2.00000
     40     -11.9728      2.00000
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     42     -11.9664      2.00000
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     44     -11.9597      2.00000
     45     -11.9561      2.00000
     46     -11.9525      2.00000
     47     -11.9478      2.00000
     48     -11.9448      2.00000
     49     -11.9394      2.00000
     50     -11.9370      2.00000
     51     -11.9312      2.00000
     52     -11.9295      2.00000
     53     -11.9232      2.00000
     54     -11.9219      2.00000
     55     -11.9162      2.00000
     56     -11.9151      2.00000
     57     -11.9114      2.00000
     58     -11.9107      2.00000
     59     -11.9047      2.00000
     60     -11.9043      2.00000
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     64     -11.9003      2.00000
     65      -7.4369      2.00000
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     84      -7.3314      2.00000
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     86      -7.3311      2.00000
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     91      -7.3100      2.00000
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     95      -7.2256      2.00000
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    179       1.2893      0.00000
    180       1.3053      0.00000
    181       1.3283      0.00000
    182       1.3311      0.00000
    183       1.3434      0.00000
    184       1.3483      0.00000
    185       1.3810      0.00000
    186       1.4359      0.00000
    187       1.4918      0.00000
    188       1.5475      0.00000
    189       1.6007      0.00000
    190       1.6500      0.00000
    191       1.6880      0.00000
    192       1.7132      0.00000
    193       1.9142      0.00000
    194       1.9142      0.00000
    195       1.9422      0.00000
    196       1.9446      0.00000
    197       1.9463      0.00000
    198       1.9558      0.00000
    199       1.9746      0.00000
    200       2.0012      0.00000
    201       2.0334      0.00000
    202       2.0691      0.00000
    203       2.1065      0.00000
    204       2.1447      0.00000
    205       2.1800      0.00000
    206       2.2064      0.00000
    207       2.2199      0.00000
    208       2.2205      0.00000
    209       2.2451      0.00000
    210       2.2498      0.00000
    211       2.2803      0.00000
    212       2.2921      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.5914      2.00000
      2     -20.5901      2.00000
      3     -20.5858      2.00000
      4     -20.5839      2.00000
      5     -20.5799      2.00000
      6     -20.5753      2.00000
      7     -20.5702      2.00000
      8     -20.5650      2.00000
      9     -20.5594      2.00000
     10     -20.5536      2.00000
     11     -20.5479      2.00000
     12     -20.5422      2.00000
     13     -20.5368      2.00000
     14     -20.5315      2.00000
     15     -20.5267      2.00000
     16     -20.5224      2.00000
     17     -20.5186      2.00000
     18     -20.5154      2.00000
     19     -20.5128      2.00000
     20     -20.5115      2.00000
     21     -20.5113      2.00000
     22     -20.5102      2.00000
     23     -20.5083      2.00000
     24     -20.5082      2.00000
     25     -20.5074      2.00000
     26     -20.5068      2.00000
     27     -20.5068      2.00000
     28     -20.5061      2.00000
     29     -20.5060      2.00000
     30     -20.5059      2.00000
     31     -20.4885      2.00000
     32     -20.4885      2.00000
     33     -12.3206      2.00000
     34     -12.3196      2.00000
     35     -12.3182      2.00000
     36     -12.3174      2.00000
     37     -12.3155      2.00000
     38     -12.3143      2.00000
     39     -12.3134      2.00000
     40     -12.3125      2.00000
     41     -12.3115      2.00000
     42     -12.3102      2.00000
     43     -12.3085      2.00000
     44     -12.3076      2.00000
     45     -12.3051      2.00000
     46     -12.3046      2.00000
     47     -12.3019      2.00000
     48     -12.3016      2.00000
     49     -12.2986      2.00000
     50     -12.2985      2.00000
     51     -12.2958      2.00000
     52     -12.2957      2.00000
     53     -12.2927      2.00000
     54     -12.2926      2.00000
     55     -12.2895      2.00000
     56     -12.2892      2.00000
     57     -12.2884      2.00000
     58     -12.2882      2.00000
     59     -12.2857      2.00000
     60     -12.2856      2.00000
     61     -12.2844      2.00000
     62     -12.2843      2.00000
     63     -12.2835      2.00000
     64     -12.2835      2.00000
     65      -6.8094      2.00000
     66      -6.8093      2.00000
     67      -6.8019      2.00000
     68      -6.8016      2.00000
     69      -6.7888      2.00000
     70      -6.7880      2.00000
     71      -6.7747      2.00000
     72      -6.7733      2.00000
     73      -6.7547      2.00000
     74      -6.7526      2.00000
     75      -6.7324      2.00000
     76      -6.7295      2.00000
     77      -6.7295      2.00000
     78      -6.7243      2.00000
     79      -6.7145      2.00000
     80      -6.7083      2.00000
     81      -6.7049      2.00000
     82      -6.7046      2.00000
     83      -6.6904      2.00000
     84      -6.6832      2.00000
     85      -6.6787      2.00000
     86      -6.6736      2.00000
     87      -6.6577      2.00000
     88      -6.6547      2.00000
     89      -6.6527      2.00000
     90      -6.6341      2.00000
     91      -6.6331      2.00000
     92      -6.6278      2.00000
     93      -6.6119      2.00000
     94      -6.6104      2.00000
     95      -6.6048      2.00000
     96      -6.5896      2.00000
     97      -6.5886      2.00000
     98      -6.5867      2.00000
     99      -6.5744      2.00000
    100      -6.5730      2.00000
    101      -6.5645      2.00000
    102      -6.5594      2.00000
    103      -6.5470      2.00000
    104      -6.5401      2.00000
    105      -6.5383      2.00000
    106      -6.5288      2.00000
    107      -6.5229      2.00000
    108      -6.5193      2.00000
    109      -6.5158      2.00000
    110      -6.4919      2.00000
    111      -6.4689      2.00000
    112      -6.4470      2.00000
    113      -6.4445      2.00000
    114      -6.4422      2.00000
    115      -6.4375      2.00000
    116      -6.4338      2.00000
    117      -6.4285      2.00000
    118      -6.4267      2.00000
    119      -6.4227      2.00000
    120      -6.4164      2.00000
    121      -6.4099      2.00000
    122      -6.4080      2.00000
    123      -6.4030      2.00000
    124      -6.3959      2.00000
    125      -6.3912      2.00000
    126      -6.3883      2.00000
    127      -6.3804      2.00000
    128      -6.3764      2.00000
    129      -6.3720      2.00000
    130      -6.3635      2.00000
    131      -6.3633      2.00000
    132      -6.3544      2.00000
    133      -6.3526      2.00000
    134      -6.3453      2.00000
    135      -6.3436      2.00000
    136      -6.3362      2.00000
    137      -6.3361      2.00000
    138      -6.3304      2.00000
    139      -6.3268      2.00000
    140      -6.3266      2.00000
    141      -6.3234      2.00000
    142      -6.3195      2.00000
    143      -6.3193      2.00000
    144      -6.3183      2.00000
    145      -6.3174      2.00000
    146      -6.3139      2.00000
    147      -6.3139      2.00000
    148      -6.3079      2.00000
    149      -6.2982      2.00000
    150      -6.2883      2.00000
    151      -6.2781      2.00000
    152      -6.2674      2.00000
    153      -6.2563      2.00000
    154      -6.2448      2.00000
    155      -6.2331      2.00000
    156      -6.2220      2.00000
    157      -6.2123      2.00000
    158      -6.2018      2.00000
    159      -6.1958      2.00000
    160      -6.1919      2.00000
    161       0.6086      0.00000
    162       0.6090      0.00000
    163       0.6305      0.00000
    164       0.6321      0.00000
    165       0.6668      0.00000
    166       0.6703      0.00000
    167       0.7140      0.00000
    168       0.7195      0.00000
    169       0.7766      0.00000
    170       0.7836      0.00000
    171       0.8507      0.00000
    172       0.8583      0.00000
    173       0.9360      0.00000
    174       0.9422      0.00000
    175       1.0317      0.00000
    176       1.0335      0.00000
    177       1.1298      0.00000
    178       1.1361      0.00000
    179       1.2266      0.00000
    180       1.2266      0.00000
    181       1.2280      0.00000
    182       1.2313      0.00000
    183       1.2313      0.00000
    184       1.2392      0.00000
    185       1.2399      0.00000
    186       1.2456      0.00000
    187       1.2471      0.00000
    188       1.2477      0.00000
    189       1.2558      0.00000
    190       1.2576      0.00000
    191       1.2645      0.00000
    192       1.2681      0.00000
    193       1.2730      0.00000
    194       1.2740      0.00000
    195       1.2763      0.00000
    196       1.2891      0.00000
    197       1.3119      0.00000
    198       1.3245      0.00000
    199       1.3390      0.00000
    200       1.3620      0.00000
    201       1.3699      0.00000
    202       1.4040      0.00000
    203       1.4144      0.00000
    204       1.4405      0.00000
    205       1.4763      0.00000
    206       1.4791      0.00000
    207       1.4970      0.00000
    208       1.5182      0.00000
    209       1.5554      0.00000
    210       1.5606      0.00000
    211       1.5966      0.00000
    212       1.6014      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -20.5814      2.00000
      2     -20.5802      2.00000
      3     -20.5761      2.00000
      4     -20.5745      2.00000
      5     -20.5709      2.00000
      6     -20.5668      2.00000
      7     -20.5621      2.00000
      8     -20.5575      2.00000
      9     -20.5525      2.00000
     10     -20.5474      2.00000
     11     -20.5424      2.00000
     12     -20.5375      2.00000
     13     -20.5328      2.00000
     14     -20.5284      2.00000
     15     -20.5244      2.00000
     16     -20.5209      2.00000
     17     -20.5180      2.00000
     18     -20.5166      2.00000
     19     -20.5161      2.00000
     20     -20.5151      2.00000
     21     -20.5141      2.00000
     22     -20.5135      2.00000
     23     -20.5118      2.00000
     24     -20.5118      2.00000
     25     -20.5111      2.00000
     26     -20.5110      2.00000
     27     -20.5107      2.00000
     28     -20.5101      2.00000
     29     -20.5096      2.00000
     30     -20.5096      2.00000
     31     -20.4901      2.00000
     32     -20.4901      2.00000
     33     -12.3300      2.00000
     34     -12.3283      2.00000
     35     -12.3279      2.00000
     36     -12.3263      2.00000
     37     -12.3236      2.00000
     38     -12.3219      2.00000
     39     -12.3212      2.00000
     40     -12.3199      2.00000
     41     -12.3168      2.00000
     42     -12.3158      2.00000
     43     -12.3119      2.00000
     44     -12.3113      2.00000
     45     -12.3067      2.00000
     46     -12.3064      2.00000
     47     -12.3014      2.00000
     48     -12.3014      2.00000
     49     -12.2962      2.00000
     50     -12.2961      2.00000
     51     -12.2912      2.00000
     52     -12.2911      2.00000
     53     -12.2861      2.00000
     54     -12.2860      2.00000
     55     -12.2815      2.00000
     56     -12.2814      2.00000
     57     -12.2793      2.00000
     58     -12.2792      2.00000
     59     -12.2747      2.00000
     60     -12.2747      2.00000
     61     -12.2729      2.00000
     62     -12.2729      2.00000
     63     -12.2724      2.00000
     64     -12.2724      2.00000
     65      -6.8402      2.00000
     66      -6.8402      2.00000
     67      -6.8320      2.00000
     68      -6.8319      2.00000
     69      -6.8180      2.00000
     70      -6.8176      2.00000
     71      -6.8028      2.00000
     72      -6.8021      2.00000
     73      -6.7992      2.00000
     74      -6.7952      2.00000
     75      -6.7877      2.00000
     76      -6.7829      2.00000
     77      -6.7811      2.00000
     78      -6.7805      2.00000
     79      -6.7707      2.00000
     80      -6.7620      2.00000
     81      -6.7619      2.00000
     82      -6.7578      2.00000
     83      -6.7519      2.00000
     84      -6.7470      2.00000
     85      -6.7329      2.00000
     86      -6.7143      2.00000
     87      -6.6966      2.00000
     88      -6.6830      2.00000
     89      -6.6719      2.00000
     90      -6.6631      2.00000
     91      -6.6594      2.00000
     92      -6.6547      2.00000
     93      -6.6475      2.00000
     94      -6.6428      2.00000
     95      -6.6354      2.00000
     96      -6.6314      2.00000
     97      -6.6309      2.00000
     98      -6.6223      2.00000
     99      -6.6208      2.00000
    100      -6.6184      2.00000
    101      -6.6128      2.00000
    102      -6.6055      2.00000
    103      -6.5889      2.00000
    104      -6.5790      2.00000
    105      -6.5634      2.00000
    106      -6.5514      2.00000
    107      -6.5371      2.00000
    108      -6.5249      2.00000
    109      -6.5100      2.00000
    110      -6.4997      2.00000
    111      -6.4827      2.00000
    112      -6.4768      2.00000
    113      -6.4582      2.00000
    114      -6.4557      2.00000
    115      -6.4299      2.00000
    116      -6.4123      2.00000
    117      -6.4041      2.00000
    118      -6.4007      2.00000
    119      -6.3863      2.00000
    120      -6.3822      2.00000
    121      -6.3724      2.00000
    122      -6.3655      2.00000
    123      -6.3601      2.00000
    124      -6.3558      2.00000
    125      -6.3512      2.00000
    126      -6.3508      2.00000
    127      -6.3495      2.00000
    128      -6.3465      2.00000
    129      -6.3452      2.00000
    130      -6.3450      2.00000
    131      -6.3407      2.00000
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    133      -6.3374      2.00000
    134      -6.3350      2.00000
    135      -6.3341      2.00000
    136      -6.3337      2.00000
    137      -6.3288      2.00000
    138      -6.3279      2.00000
    139      -6.3272      2.00000
    140      -6.3252      2.00000
    141      -6.3244      2.00000
    142      -6.3238      2.00000
    143      -6.3229      2.00000
    144      -6.3225      2.00000
    145      -6.3141      2.00000
    146      -6.3092      2.00000
    147      -6.2993      2.00000
    148      -6.2942      2.00000
    149      -6.2833      2.00000
    150      -6.2793      2.00000
    151      -6.2685      2.00000
    152      -6.2670      2.00000
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    154      -6.2578      2.00000
    155      -6.2512      2.00000
    156      -6.2420      2.00000
    157      -6.2316      2.00000
    158      -6.2210      2.00000
    159      -6.2141      2.00000
    160      -6.2096      2.00000
    161       0.7193      0.00000
    162       0.7196      0.00000
    163       0.7370      0.00000
    164       0.7380      0.00000
    165       0.7663      0.00000
    166       0.7688      0.00000
    167       0.8035      0.00000
    168       0.8077      0.00000
    169       0.8528      0.00000
    170       0.8588      0.00000
    171       0.9102      0.00000
    172       0.9178      0.00000
    173       0.9746      0.00000
    174       0.9830      0.00000
    175       1.0431      0.00000
    176       1.0507      0.00000
    177       1.0703      0.00000
    178       1.0745      0.00000
    179       1.0832      0.00000
    180       1.0880      0.00000
    181       1.1006      0.00000
    182       1.1047      0.00000
    183       1.1075      0.00000
    184       1.1272      0.00000
    185       1.1348      0.00000
    186       1.1429      0.00000
    187       1.1814      0.00000
    188       1.1984      0.00000
    189       1.2004      0.00000
    190       1.2256      0.00000
    191       1.2278      0.00000
    192       1.2347      0.00000
    193       1.2635      0.00000
    194       1.2687      0.00000
    195       1.2965      0.00000
    196       1.2984      0.00000
    197       1.3084      0.00000
    198       1.3389      0.00000
    199       1.3391      0.00000
    200       1.3703      0.00000
    201       1.3712      0.00000
    202       1.3845      0.00000
    203       1.4028      0.00000
    204       1.4099      0.00000
    205       1.4282      0.00000
    206       1.4342      0.00000
    207       1.4471      0.00000
    208       1.4500      0.00000
    209       1.4788      0.00000
    210       1.5016      0.00000
    211       1.5158      0.00000
    212       1.5412      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -20.5575      2.00000
      2     -20.5566      2.00000
      3     -20.5529      2.00000
      4     -20.5518      2.00000
      5     -20.5493      2.00000
      6     -20.5464      2.00000
      7     -20.5430      2.00000
      8     -20.5397      2.00000
      9     -20.5364      2.00000
     10     -20.5331      2.00000
     11     -20.5325      2.00000
     12     -20.5321      2.00000
     13     -20.5299      2.00000
     14     -20.5286      2.00000
     15     -20.5281      2.00000
     16     -20.5270      2.00000
     17     -20.5268      2.00000
     18     -20.5256      2.00000
     19     -20.5242      2.00000
     20     -20.5234      2.00000
     21     -20.5223      2.00000
     22     -20.5221      2.00000
     23     -20.5202      2.00000
     24     -20.5201      2.00000
     25     -20.5181      2.00000
     26     -20.5179      2.00000
     27     -20.5175      2.00000
     28     -20.5174      2.00000
     29     -20.5167      2.00000
     30     -20.5167      2.00000
     31     -20.4929      2.00000
     32     -20.4929      2.00000
     33     -12.3451      2.00000
     34     -12.3442      2.00000
     35     -12.3423      2.00000
     36     -12.3415      2.00000
     37     -12.3365      2.00000
     38     -12.3358      2.00000
     39     -12.3324      2.00000
     40     -12.3319      2.00000
     41     -12.3254      2.00000
     42     -12.3251      2.00000
     43     -12.3177      2.00000
     44     -12.3176      2.00000
     45     -12.3095      2.00000
     46     -12.3095      2.00000
     47     -12.3011      2.00000
     48     -12.3010      2.00000
     49     -12.2926      2.00000
     50     -12.2923      2.00000
     51     -12.2842      2.00000
     52     -12.2839      2.00000
     53     -12.2760      2.00000
     54     -12.2758      2.00000
     55     -12.2688      2.00000
     56     -12.2685      2.00000
     57     -12.2638      2.00000
     58     -12.2636      2.00000
     59     -12.2571      2.00000
     60     -12.2570      2.00000
     61     -12.2541      2.00000
     62     -12.2540      2.00000
     63     -12.2527      2.00000
     64     -12.2527      2.00000
     65      -6.9142      2.00000
     66      -6.9141      2.00000
     67      -6.9058      2.00000
     68      -6.9055      2.00000
     69      -6.8918      2.00000
     70      -6.8909      2.00000
     71      -6.8770      2.00000
     72      -6.8756      2.00000
     73      -6.8579      2.00000
     74      -6.8563      2.00000
     75      -6.8389      2.00000
     76      -6.8382      2.00000
     77      -6.8247      2.00000
     78      -6.8247      2.00000
     79      -6.8222      2.00000
     80      -6.8221      2.00000
     81      -6.8186      2.00000
     82      -6.8177      2.00000
     83      -6.8163      2.00000
     84      -6.8161      2.00000
     85      -6.8132      2.00000
     86      -6.8004      2.00000
     87      -6.7860      2.00000
     88      -6.7739      2.00000
     89      -6.7648      2.00000
     90      -6.7593      2.00000
     91      -6.7565      2.00000
     92      -6.7524      2.00000
     93      -6.7521      2.00000
     94      -6.7521      2.00000
     95      -6.6963      2.00000
     96      -6.6963      2.00000
     97      -6.5944      2.00000
     98      -6.5937      2.00000
     99      -6.5846      2.00000
    100      -6.5815      2.00000
    101      -6.5696      2.00000
    102      -6.5625      2.00000
    103      -6.5530      2.00000
    104      -6.5429      2.00000
    105      -6.5308      2.00000
    106      -6.5221      2.00000
    107      -6.5063      2.00000
    108      -6.5033      2.00000
    109      -6.4882      2.00000
    110      -6.4825      2.00000
    111      -6.4796      2.00000
    112      -6.4785      2.00000
    113      -6.4747      2.00000
    114      -6.4697      2.00000
    115      -6.4571      2.00000
    116      -6.4556      2.00000
    117      -6.4353      2.00000
    118      -6.4312      2.00000
    119      -6.4103      2.00000
    120      -6.4091      2.00000
    121      -6.4066      2.00000
    122      -6.4028      2.00000
    123      -6.3975      2.00000
    124      -6.3929      2.00000
    125      -6.3847      2.00000
    126      -6.3787      2.00000
    127      -6.3753      2.00000
    128      -6.3723      2.00000
    129      -6.3647      2.00000
    130      -6.3590      2.00000
    131      -6.3493      2.00000
    132      -6.3493      2.00000
    133      -6.3448      2.00000
    134      -6.3395      2.00000
    135      -6.3287      2.00000
    136      -6.3232      2.00000
    137      -6.3200      2.00000
    138      -6.3111      2.00000
    139      -6.3013      2.00000
    140      -6.2995      2.00000
    141      -6.2952      2.00000
    142      -6.2903      2.00000
    143      -6.2836      2.00000
    144      -6.2828      2.00000
    145      -6.2796      2.00000
    146      -6.2766      2.00000
    147      -6.2695      2.00000
    148      -6.2694      2.00000
    149      -6.2652      2.00000
    150      -6.2632      2.00000
    151      -6.2616      2.00000
    152      -6.2616      2.00000
    153      -6.2574      2.00000
    154      -6.2571      2.00000
    155      -6.2485      2.00000
    156      -6.2370      2.00000
    157      -6.2289      2.00000
    158      -6.2228      2.00000
    159      -6.2213      2.00000
    160      -6.2212      2.00000
    161       0.8554      0.00000
    162       0.8648      0.00000
    163       0.8737      0.00000
    164       0.8740      0.00000
    165       0.8800      0.00000
    166       0.8845      0.00000
    167       0.8858      0.00000
    168       0.8997      0.00000
    169       0.9024      0.00000
    170       0.9053      0.00000
    171       0.9229      0.00000
    172       0.9273      0.00000
    173       0.9293      0.00000
    174       0.9521      0.00000
    175       0.9538      0.00000
    176       0.9603      0.00000
    177       0.9787      0.00000
    178       0.9836      0.00000
    179       0.9893      0.00000
    180       0.9913      0.00000
    181       0.9984      0.00000
    182       1.0021      0.00000
    183       1.0051      0.00000
    184       1.0156      0.00000
    185       1.0161      0.00000
    186       1.0187      0.00000
    187       1.0246      0.00000
    188       1.0247      0.00000
    189       1.0335      0.00000
    190       1.0491      0.00000
    191       1.0621      0.00000
    192       1.0684      0.00000
    193       1.2821      0.00000
    194       1.2848      0.00000
    195       1.3089      0.00000
    196       1.3115      0.00000
    197       1.3433      0.00000
    198       1.3509      0.00000
    199       1.3780      0.00000
    200       1.4019      0.00000
    201       1.4132      0.00000
    202       1.4470      0.00000
    203       1.4564      0.00000
    204       1.4794      0.00000
    205       1.5060      0.00000
    206       1.5082      0.00000
    207       1.5286      0.00000
    208       1.5317      0.00000
    209       1.5350      0.00000
    210       1.5372      0.00000
    211       1.5413      0.00000
    212       1.5528      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
 10.200  13.564   0.000  -0.005  -0.000  -0.000   0.019  -0.000
 13.564  18.036   0.000  -0.006  -0.000  -0.000   0.025  -0.000
  0.000   0.000  -4.314   0.000  -0.000   8.439  -0.000   0.000
 -0.005  -0.006   0.000  -4.344   0.000  -0.000   8.485  -0.000
 -0.000  -0.000  -0.000   0.000  -4.314   0.000  -0.000   8.439
 -0.000  -0.000   8.439  -0.000   0.000 -18.641   0.000  -0.000
  0.019   0.025  -0.000   8.485  -0.000   0.000 -18.707   0.000
 -0.000  -0.000   0.000  -0.000   8.439  -0.000   0.000 -18.641
 total augmentation occupancy for first ion, spin component:           1
  8.587  -3.840   0.000  -1.186  -0.002   0.000  -0.224  -0.000
 -3.840   1.841   0.000   0.762   0.002   0.000   0.136  -0.000
  0.000   0.000   1.180   0.000   0.000   0.073   0.000   0.000
 -1.186   0.762   0.000   2.362  -0.000   0.000   0.247  -0.000
 -0.002   0.002   0.000  -0.000   1.181   0.000  -0.000   0.073
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.224   0.136   0.000   0.247  -0.000   0.000   0.030  -0.000
 -0.000  -0.000   0.000  -0.000   0.073   0.000  -0.000   0.005


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


    CHARGE:  cpu time      3.4563: real time      3.4780
    FORLOC:  cpu time      0.3389: real time      0.3403
    FORNL :  cpu time     29.8513: real time     30.0886
    STRESS:  cpu time    136.0920: real time    137.2267
    FORCOR:  cpu time      0.9366: real time      0.9413
    FORHAR:  cpu time      0.5136: real time      0.5160
    MIXING:  cpu time      0.1020: real time      0.1026
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -6.44819

 E6    (eV) :    -4.8263
 E8    (eV) :    -1.6219
 % E8        : 25.15
    FORVDW:  cpu time      0.8280: real time      0.8319

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   220.67201   220.67201   220.67201
  Ewald  ************534652.64981544235.53990     0.00000     0.00000     0.00000
  Hartree************540547.90058543257.35518    -0.00000    -0.00000     0.00000
  E(xc)   -1253.95032 -1253.22130 -1206.25205    -0.00000    -0.00000    -0.00000
  Local  ************************************     0.00000     0.00000     0.00000
  n-local  -446.01836  -446.14886  -617.42558     0.00000     0.01980     0.00000
  augment    19.11819    19.18734    17.08149    -0.00000    -0.00000    -0.00000
  Kinetic  5602.40183  5601.40423  4624.13407    -0.00000     0.47103    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.97008    -8.02773    -7.16751    -0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.13957     0.05446    -0.01008     0.00000     0.00000     0.00000
  in kB       0.10823     0.04224    -0.00782     0.00000     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 :     2065.99
      direct lattice vectors                 reciprocal lattice vectors
   102.288765962  0.000000000  0.000000000     0.009776245  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
   102.288765962  4.756604528  4.246223031     0.009776245  0.210234001  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.204E+04 -.232E-12 -.137E+03   -.204E+04 0.106E-13 0.143E+03   -.442E-01 -.807E-20 -.671E+01   -.326E-01 -.104E-12 -.105E-01
   -.180E+04 -.169E-10 -.133E+03   0.180E+04 0.176E-13 0.140E+03   -.238E-03 0.689E-19 -.686E+01   0.125E-01 -.281E-12 0.177E-02
   -.166E+04 -.584E-13 -.133E+03   0.166E+04 0.239E-13 0.140E+03   0.169E-03 0.801E-19 -.686E+01   0.282E-02 -.298E-12 0.701E-02
   0.732E+03 -.133E-12 -.133E+03   -.732E+03 0.226E-13 0.140E+03   0.167E-03 -.438E-20 -.686E+01   -.368E-02 -.164E-12 -.215E-03
   -.865E+03 0.211E-12 -.133E+03   0.865E+03 0.257E-13 0.140E+03   -.369E-03 -.110E-18 -.686E+01   0.714E-02 -.106E-12 -.249E-04
   0.466E+03 0.121E-12 -.133E+03   -.466E+03 0.227E-13 0.140E+03   -.305E-03 0.238E-19 -.686E+01   0.551E-02 -.208E-12 -.233E-04
   0.333E+03 -.135E-10 -.133E+03   -.333E+03 0.218E-13 0.140E+03   -.372E-03 -.442E-19 -.686E+01   0.712E-02 -.982E-13 0.235E-03
   0.200E+03 0.148E-12 -.133E+03   -.200E+03 0.161E-13 0.140E+03   -.297E-03 -.932E-22 -.686E+01   0.572E-02 -.828E-13 0.719E-03
   0.665E+02 0.131E-10 -.133E+03   -.665E+02 0.138E-13 0.140E+03   -.926E-04 -.886E-19 -.686E+01   0.215E-02 -.114E-12 0.929E-03
   0.865E+03 0.133E-10 -.133E+03   -.865E+03 0.213E-13 0.140E+03   0.369E-03 0.986E-19 -.686E+01   -.714E-02 -.111E-12 -.249E-04
   -.153E+04 0.576E-11 -.133E+03   0.153E+04 0.211E-13 0.140E+03   0.146E-04 -.151E-18 -.686E+01   -.424E-02 -.164E-12 0.710E-02
   -.665E+02 -.112E-12 -.133E+03   0.665E+02 0.231E-13 0.140E+03   0.926E-04 0.803E-19 -.686E+01   -.215E-02 -.151E-12 0.929E-03
   -.200E+03 -.476E-11 -.133E+03   0.200E+03 0.147E-13 0.140E+03   0.297E-03 0.168E-18 -.686E+01   -.572E-02 -.126E-12 0.719E-03
   -.113E+04 -.776E-13 -.133E+03   0.113E+04 0.222E-13 0.140E+03   -.347E-03 -.766E-19 -.686E+01   0.411E-02 -.243E-12 0.447E-03
   -.126E+04 0.104E-10 -.133E+03   0.126E+04 0.171E-13 0.140E+03   -.155E-03 0.160E-18 -.686E+01   -.145E-02 -.228E-12 0.276E-02
   -.333E+03 0.711E-13 -.133E+03   0.333E+03 0.258E-13 0.140E+03   0.372E-03 -.283E-19 -.686E+01   -.712E-02 -.596E-13 0.235E-03
   -.466E+03 -.280E-11 -.133E+03   0.466E+03 0.185E-13 0.140E+03   0.305E-03 -.832E-19 -.686E+01   -.551E-02 -.886E-13 -.233E-04
   -.599E+03 0.685E-14 -.133E+03   0.599E+03 0.224E-13 0.140E+03   0.126E-03 -.160E-18 -.686E+01   -.136E-02 -.113E-12 0.769E-04
   -.732E+03 0.217E-10 -.133E+03   0.732E+03 0.193E-13 0.140E+03   -.167E-03 0.178E-18 -.686E+01   0.368E-02 -.574E-13 -.215E-03
   -.140E+04 0.425E-13 -.133E+03   0.140E+04 0.144E-13 0.140E+03   -.425E-04 0.103E-18 -.686E+01   -.524E-02 -.245E-12 0.434E-02
   0.998E+03 -.359E-13 -.133E+03   -.998E+03 0.160E-13 0.140E+03   0.425E-03 0.177E-18 -.686E+01   -.751E-02 0.558E-13 -.284E-03
   0.599E+03 -.108E-10 -.133E+03   -.599E+03 0.223E-13 0.140E+03   -.126E-03 -.887E-19 -.686E+01   0.136E-02 -.491E-13 0.769E-04
   0.153E+04 0.131E-12 -.133E+03   -.153E+04 0.247E-13 0.140E+03   -.146E-04 -.412E-19 -.686E+01   0.424E-02 0.416E-14 0.710E-02
   0.193E+04 0.351E-11 -.133E+03   -.193E+04 0.192E-13 0.140E+03   -.239E-02 -.246E-18 -.687E+01   -.234E-01 0.104E-12 -.916E-02
   -.204E+04 -.480E-10 -.137E+03   0.204E+04 0.118E-13 0.143E+03   0.442E-01 -.528E-19 -.671E+01   0.326E-01 -.188E-12 -.105E-01
   0.113E+04 -.536E-11 -.133E+03   -.113E+04 0.136E-13 0.140E+03   0.347E-03 -.144E-18 -.686E+01   -.411E-02 0.317E-13 0.447E-03
   0.126E+04 -.962E-13 -.133E+03   -.126E+04 0.236E-13 0.140E+03   0.155E-03 0.117E-18 -.686E+01   0.145E-02 -.161E-13 0.276E-02
   -.998E+03 0.133E-10 -.133E+03   0.998E+03 0.163E-13 0.140E+03   -.425E-03 0.145E-18 -.686E+01   0.751E-02 -.244E-12 -.284E-03
   0.166E+04 0.465E-11 -.133E+03   -.166E+04 0.184E-13 0.140E+03   -.169E-03 0.170E-18 -.686E+01   -.282E-02 -.259E-14 0.701E-02
   0.140E+04 0.161E-11 -.133E+03   -.140E+04 0.156E-13 0.140E+03   0.425E-04 -.433E-19 -.686E+01   0.524E-02 0.448E-13 0.434E-02
   -.193E+04 -.651E-13 -.133E+03   0.193E+04 0.245E-13 0.140E+03   0.239E-02 0.344E-18 -.687E+01   0.234E-01 -.252E-12 -.916E-02
   0.180E+04 -.137E-13 -.133E+03   -.180E+04 0.238E-13 0.140E+03   0.238E-03 0.130E-18 -.686E+01   -.125E-01 0.193E-12 0.177E-02
   0.416E+03 0.229E-11 -.325E+02   -.416E+03 -.100E-14 0.385E+02   0.398E-04 0.173E-20 -.603E+01   -.592E-03 -.716E-14 -.664E-03
   0.449E+03 0.553E-13 -.325E+02   -.449E+03 -.815E-15 0.385E+02   0.151E-03 -.172E-20 -.603E+01   -.267E-02 0.320E-13 -.134E-02
   -.166E+02 -.538E-13 -.325E+02   0.166E+02 0.559E-15 0.385E+02   0.498E-04 -.131E-20 -.603E+01   -.558E-03 -.561E-14 0.568E-04
   -.499E+02 -.760E-12 -.325E+02   0.499E+02 -.130E-14 0.385E+02   0.743E-04 -.257E-20 -.603E+01   -.147E-02 -.214E-14 0.155E-03
   -.511E+03 -.109E-10 -.331E+02   0.511E+03 -.344E-15 0.391E+02   0.146E-01 0.441E-20 -.602E+01   0.703E-02 -.189E-13 -.649E-03
   0.483E+03 0.179E-12 -.324E+02   -.483E+03 -.791E-15 0.384E+02   0.316E-02 -.237E-20 -.603E+01   -.496E-02 0.124E-13 -.561E-03
   -.832E+02 -.209E-13 -.325E+02   0.832E+02 -.367E-15 0.385E+02   0.120E-03 -.139E-21 -.603E+01   -.184E-02 0.150E-13 0.429E-04
   -.116E+03 -.234E-11 -.325E+02   0.116E+03 -.117E-14 0.385E+02   0.120E-03 -.131E-20 -.603E+01   -.147E-02 0.304E-15 0.270E-04
   -.316E+03 0.647E-11 -.325E+02   0.316E+03 -.140E-14 0.385E+02   0.183E-04 -.274E-20 -.603E+01   -.119E-03 -.132E-13 0.758E-03
   -.283E+03 0.239E-13 -.325E+02   0.283E+03 0.402E-15 0.385E+02   -.534E-04 -.240E-20 -.603E+01   0.115E-02 -.179E-13 0.639E-03
   0.511E+03 -.100E-12 -.331E+02   -.511E+03 -.812E-15 0.391E+02   -.146E-01 -.787E-21 -.602E+01   -.703E-02 -.223E-13 -.649E-03
   -.483E+03 -.239E-13 -.324E+02   0.483E+03 -.145E-14 0.384E+02   -.316E-02 -.450E-20 -.603E+01   0.496E-02 -.321E-13 -.561E-03
   0.166E+02 0.380E-11 -.325E+02   -.166E+02 -.161E-14 0.385E+02   -.498E-04 -.305E-20 -.603E+01   0.558E-03 -.765E-14 0.568E-04
   -.449E+03 -.929E-11 -.325E+02   0.449E+03 -.124E-14 0.385E+02   -.151E-03 -.309E-21 -.603E+01   0.267E-02 -.323E-13 -.134E-02
   0.283E+03 -.684E-12 -.325E+02   -.283E+03 -.143E-14 0.385E+02   0.534E-04 -.183E-20 -.603E+01   -.115E-02 -.270E-14 0.639E-03
   -.416E+03 0.105E-13 -.325E+02   0.416E+03 -.586E-15 0.385E+02   -.398E-04 -.118E-20 -.603E+01   0.592E-03 -.369E-13 -.664E-03
   0.316E+03 0.164E-13 -.325E+02   -.316E+03 0.456E-15 0.385E+02   -.183E-04 -.115E-21 -.603E+01   0.119E-03 -.104E-13 0.758E-03
   0.250E+03 -.149E-13 -.325E+02   -.250E+03 0.249E-15 0.385E+02   0.122E-03 -.229E-20 -.603E+01   -.193E-02 0.102E-13 0.681E-03
   0.216E+03 0.388E-11 -.325E+02   -.216E+03 -.362E-15 0.385E+02   0.124E-03 0.112E-21 -.603E+01   -.178E-02 -.279E-13 0.624E-03
   -.216E+03 0.508E-13 -.325E+02   0.216E+03 -.263E-15 0.385E+02   -.124E-03 0.606E-21 -.603E+01   0.178E-02 0.473E-14 0.624E-03
   -.150E+03 0.747E-14 -.325E+02   0.150E+03 -.988E-15 0.385E+02   0.133E-04 -.343E-20 -.603E+01   -.438E-03 -.320E-14 0.221E-03
   0.183E+03 0.553E-13 -.325E+02   -.183E+03 -.558E-15 0.385E+02   0.460E-04 -.303E-20 -.603E+01   -.856E-03 -.267E-13 0.474E-03
   0.150E+03 -.228E-11 -.325E+02   -.150E+03 -.798E-15 0.385E+02   -.133E-04 0.422E-20 -.603E+01   0.438E-03 -.614E-15 0.221E-03
   0.349E+03 -.105E-13 -.325E+02   -.349E+03 -.135E-14 0.385E+02   -.916E-04 -.272E-20 -.603E+01   0.951E-03 0.102E-13 0.159E-04
   -.250E+03 0.414E-11 -.325E+02   0.250E+03 -.150E-14 0.385E+02   -.122E-03 0.677E-21 -.603E+01   0.193E-02 -.222E-13 0.681E-03
   0.383E+03 0.508E-13 -.325E+02   -.383E+03 -.620E-15 0.385E+02   -.356E-04 0.306E-20 -.603E+01   0.831E-03 -.325E-14 -.629E-03
   0.116E+03 0.448E-14 -.325E+02   -.116E+03 -.590E-15 0.385E+02   -.120E-03 0.207E-20 -.603E+01   0.147E-02 -.330E-13 0.270E-04
   0.832E+02 -.929E-12 -.325E+02   -.832E+02 -.409E-15 0.385E+02   -.120E-03 -.723E-23 -.603E+01   0.184E-02 -.604E-15 0.429E-04
   -.383E+03 -.537E-11 -.325E+02   0.383E+03 -.407E-15 0.385E+02   0.356E-04 0.607E-21 -.603E+01   -.831E-03 -.615E-14 -.629E-03
   -.349E+03 0.463E-13 -.325E+02   0.349E+03 0.374E-16 0.385E+02   0.916E-04 -.273E-20 -.603E+01   -.951E-03 -.206E-13 0.159E-04
   0.499E+02 -.284E-13 -.325E+02   -.499E+02 0.541E-16 0.385E+02   -.743E-04 0.434E-21 -.603E+01   0.147E-02 -.353E-14 0.155E-03
   -.183E+03 0.647E-11 -.325E+02   0.183E+03 -.136E-14 0.385E+02   -.460E-04 -.339E-20 -.603E+01   0.856E-03 0.970E-14 0.474E-03
   -.175E+04 -.192E-12 0.141E+03   0.175E+04 0.113E-13 -.179E+03   0.105E-02 0.175E-18 0.372E+02   -.715E-02 -.159E-12 -.146E-02
   -.158E+04 0.173E-10 0.141E+03   0.158E+04 -.305E-13 -.179E+03   0.147E-03 0.265E-20 0.372E+02   -.201E-02 -.193E-12 -.412E-02
   -.191E+04 0.176E-10 0.141E+03   0.191E+04 -.372E-13 -.179E+03   0.871E-03 0.589E-19 0.372E+02   -.605E-02 -.510E-13 -.387E-03
   -.208E+04 0.593E-13 0.141E+03   0.208E+04 0.616E-14 -.179E+03   -.406E-03 0.109E-18 0.372E+02   0.383E-02 -.188E-12 0.972E-03
   -.225E+04 -.535E-10 0.141E+03   0.225E+04 -.381E-13 -.179E+03   -.323E-02 -.387E-19 0.372E+02   0.166E-01 -.192E-12 0.656E-02
   -.141E+04 0.131E-12 0.141E+03   0.141E+04 0.101E-13 -.179E+03   -.124E-02 0.566E-20 0.372E+02   0.506E-02 -.193E-12 -.267E-02
   -.125E+04 -.675E-11 0.141E+03   0.125E+04 -.378E-13 -.179E+03   -.203E-02 0.474E-19 0.372E+02   0.943E-02 -.198E-12 -.231E-02
   0.832E+02 0.138E-10 0.141E+03   -.832E+02 -.220E-13 -.179E+03   -.539E-03 0.195E-18 0.372E+02   0.268E-02 0.458E-13 -.850E-03
   -.915E+03 0.163E-10 0.141E+03   0.915E+03 -.289E-13 -.179E+03   -.930E-03 0.110E-18 0.372E+02   0.472E-02 0.502E-13 -.145E-02
   0.255E+04 0.368E-13 0.145E+03   -.255E+04 0.929E-14 -.182E+03   0.681E-01 -.439E-19 0.373E+02   -.434E-01 0.911E-13 0.738E-02
   0.242E+04 -.342E-11 0.141E+03   -.241E+04 -.388E-13 -.178E+03   -.288E-01 0.108E-18 0.372E+02   -.305E-01 0.407E-12 0.638E-02
   0.225E+04 0.154E-12 0.141E+03   -.225E+04 0.677E-14 -.179E+03   0.323E-02 -.387E-19 0.372E+02   -.166E-01 0.538E-12 0.656E-02
   0.208E+04 0.355E-11 0.141E+03   -.208E+04 -.386E-13 -.179E+03   0.406E-03 -.533E-19 0.372E+02   -.383E-02 0.238E-12 0.972E-03
   0.191E+04 -.367E-13 0.141E+03   -.191E+04 0.502E-14 -.179E+03   -.871E-03 0.948E-19 0.372E+02   0.605E-02 0.239E-12 -.387E-03
   0.175E+04 0.483E-11 0.141E+03   -.175E+04 -.310E-13 -.179E+03   -.105E-02 0.140E-18 0.372E+02   0.715E-02 0.290E-12 -.146E-02
   0.158E+04 0.239E-12 0.141E+03   -.158E+04 0.181E-14 -.179E+03   -.147E-03 0.383E-19 0.372E+02   0.201E-02 0.261E-12 -.412E-02
   0.141E+04 -.242E-12 0.141E+03   -.141E+04 -.318E-13 -.179E+03   0.124E-02 -.340E-20 0.372E+02   -.506E-02 0.376E-12 -.267E-02
   0.125E+04 0.509E-12 0.141E+03   -.125E+04 0.533E-14 -.179E+03   0.203E-02 0.182E-18 0.372E+02   -.943E-02 0.432E-12 -.231E-02
   0.108E+04 0.292E-10 0.141E+03   -.108E+04 -.385E-13 -.179E+03   0.188E-02 0.194E-18 0.372E+02   -.899E-02 0.159E-12 -.214E-02
   0.915E+03 0.269E-12 0.141E+03   -.915E+03 0.624E-14 -.179E+03   0.930E-03 -.461E-19 0.372E+02   -.472E-02 -.371E-13 -.145E-02
   0.749E+03 -.208E-10 0.141E+03   -.749E+03 -.380E-13 -.179E+03   -.463E-03 -.140E-19 0.372E+02   0.159E-02 0.158E-12 -.721E-03
   0.582E+03 -.621E-14 0.141E+03   -.582E+03 0.583E-14 -.179E+03   -.151E-02 0.686E-20 0.372E+02   0.679E-02 -.830E-13 0.722E-05
   0.416E+03 -.858E-12 0.141E+03   -.416E+03 -.361E-13 -.179E+03   -.189E-02 0.163E-18 0.372E+02   0.881E-02 0.104E-12 -.317E-03
   0.250E+03 -.954E-13 0.141E+03   -.250E+03 -.676E-14 -.179E+03   -.151E-02 0.435E-19 0.372E+02   0.712E-02 0.861E-13 -.104E-02
   -.242E+04 0.329E-12 0.141E+03   0.241E+04 0.629E-14 -.178E+03   0.288E-01 0.251E-19 0.372E+02   0.305E-01 -.201E-12 0.638E-02
   -.832E+02 -.417E-13 0.141E+03   0.832E+02 0.998E-14 -.179E+03   0.539E-03 0.104E-18 0.372E+02   -.268E-02 -.102E-13 -.850E-03
   -.250E+03 -.213E-10 0.141E+03   0.250E+03 -.379E-13 -.179E+03   0.151E-02 0.524E-19 0.372E+02   -.712E-02 -.189E-13 -.104E-02
   -.416E+03 -.155E-12 0.141E+03   0.416E+03 0.456E-14 -.179E+03   0.189E-02 0.147E-18 0.372E+02   -.881E-02 0.136E-12 -.317E-03
   -.582E+03 -.548E-11 0.141E+03   0.582E+03 -.378E-13 -.179E+03   0.151E-02 0.116E-18 0.372E+02   -.679E-02 0.226E-13 0.722E-05
   -.749E+03 -.360E-13 0.141E+03   0.749E+03 -.675E-14 -.179E+03   0.463E-03 0.106E-18 0.372E+02   -.159E-02 -.217E-13 -.721E-03
   -.108E+04 0.119E-12 0.141E+03   0.108E+04 -.423E-14 -.179E+03   -.188E-02 0.102E-18 0.372E+02   0.899E-02 -.929E-13 -.214E-02
   -.255E+04 -.264E-10 0.145E+03   0.255E+04 -.238E-13 -.182E+03   -.681E-01 -.211E-19 0.373E+02   0.434E-01 -.120E-12 0.738E-02
 -----------------------------------------------------------------------------------------------
   0.970E-09 -.548E-10 -.779E+03   0.455E-12 0.127E-12 0.134E-11   0.139E-16 0.271E-17 0.779E+03   -.188E-09 -.175E-11 0.178E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     20.00000      0.00000      0.06171        -0.005500     -0.000000     -0.046519
     78.27014      2.37830      2.18482        -0.002068     -0.000000     -0.001184
     76.26082      0.00000      0.06171        -0.000633     -0.000000     -0.003824
     40.09315      0.00000      0.06171        -0.000051      0.000000     -0.000632
     64.20493      0.00000      0.06171         0.000139      0.000000     -0.000757
     44.11178      0.00000      0.06171         0.000109      0.000000     -0.000357
     46.12110      2.37830      2.18482         0.000132      0.000000     -0.000476
     48.13041      0.00000      0.06171         0.000109     -0.000000     -0.000716
     50.13973      2.37830      2.18482         0.000061      0.000000     -0.000725
     38.08384      2.37830      2.18482        -0.000139      0.000000     -0.000757
     74.25151      2.37830      2.18482        -0.000266      0.000000     -0.003929
     52.14904      0.00000      0.06171        -0.000061      0.000000     -0.000725
     54.15836      2.37830      2.18482        -0.000109     -0.000000     -0.000716
     68.22356      0.00000      0.06171         0.000059     -0.000000     -0.001012
     70.23288      2.37830      2.18482        -0.000010     -0.000000     -0.002267
     56.16767      0.00000      0.06171        -0.000132      0.000000     -0.000476
     58.17699      2.37830      2.18482        -0.000109      0.000000     -0.000357
     60.18630      0.00000      0.06171        -0.000012     -0.000000     -0.000586
     62.19562      2.37830      2.18482         0.000051      0.000000     -0.000632
     72.24219      0.00000      0.06171        -0.000144      0.000000     -0.003059
     36.07452      0.00000      0.06171        -0.000126      0.000000     -0.000629
     42.10247      2.37830      2.18482         0.000012     -0.000000     -0.000586
     28.03726      0.00000      0.06171         0.000266      0.000000     -0.003929
     22.00932      2.37830      2.18482         0.003135      0.000000      0.014508
     82.28877      2.37830      2.18482         0.005500     -0.000000     -0.046519
     34.06521      2.37830      2.18482        -0.000059     -0.000000     -0.001012
     32.05589      0.00000      0.06171         0.000010     -0.000000     -0.002267
     66.21425      2.37830      2.18482         0.000126      0.000000     -0.000629
     26.02795      2.37830      2.18482         0.000633     -0.000000     -0.003824
     30.04658      2.37830      2.18482         0.000144      0.000000     -0.003059
     80.27945      0.00000      0.06171        -0.003135      0.000000      0.014508
     24.01863      0.00000      0.06171         0.002068     -0.000000     -0.001184
     26.02795      2.37830      3.27724         0.000171     -0.000000      0.000566
     24.01863      0.00000      1.15413         0.000429      0.000000      0.000590
     52.14904      0.00000      1.15413        -0.000073      0.000000      0.000541
     54.15836      2.37830      3.27724        -0.000247     -0.000000      0.000472
     82.28877      2.37830      3.27724        -0.000086     -0.000000      0.039150
     22.00932      2.37830      3.27724         0.001183     -0.000000     -0.000654
     56.16767      0.00000      1.15413        -0.000282     -0.000000      0.000451
     58.17699      2.37830      3.27724        -0.000210      0.000000      0.000419
     70.23288      2.37830      3.27724         0.000033      0.000000      0.000274
     68.22356      0.00000      1.15413         0.000211     -0.000000      0.000268
     20.00000      0.00000      1.15413         0.000086     -0.000000      0.039150
     80.27945      0.00000      1.15413        -0.001183     -0.000000     -0.000654
     50.13973      2.37830      3.27724         0.000073      0.000000      0.000541
     78.27014      2.37830      3.27724        -0.000429      0.000000      0.000590
     34.06521      2.37830      3.27724        -0.000211     -0.000000      0.000268
     76.26082      0.00000      1.15413        -0.000171     -0.000000      0.000566
     32.05589      0.00000      1.15413        -0.000033      0.000000      0.000274
     36.07452      0.00000      1.15413        -0.000293      0.000000      0.000220
     38.08384      2.37830      3.27724        -0.000252      0.000000      0.000189
     64.20493      0.00000      1.15413         0.000252      0.000000      0.000189
     60.18630      0.00000      1.15413        -0.000100      0.000000      0.000310
     40.09315      0.00000      1.15413        -0.000122      0.000000      0.000202
     42.10247      2.37830      3.27724         0.000100      0.000000      0.000310
     30.04658      2.37830      3.27724         0.000069     -0.000000      0.000375
     66.21425      2.37830      3.27724         0.000293      0.000000      0.000220
     28.03726      0.00000      1.15413         0.000177      0.000000      0.000686
     44.11178      0.00000      1.15413         0.000210      0.000000      0.000419
     46.12110      2.37830      3.27724         0.000282     -0.000000      0.000451
     74.25151      2.37830      3.27724        -0.000177      0.000000      0.000686
     72.24219      0.00000      1.15413        -0.000069     -0.000000      0.000375
     48.13041      0.00000      1.15413         0.000247     -0.000000      0.000472
     62.19562      2.37830      3.27724         0.000122      0.000000      0.000202
     72.24219      0.00000      3.14801         0.000175     -0.000000      0.002142
     70.23288      2.37830      1.02490         0.000030     -0.000000      0.001860
     74.25151      2.37830      1.02490         0.000020     -0.000000      0.002276
     76.26082      0.00000      3.14801        -0.000778      0.000000      0.002490
     78.27014      2.37830      1.02490        -0.002852     -0.000000     -0.000159
     68.22356      0.00000      3.14801        -0.000326      0.000000      0.000793
     66.21425      2.37830      1.02490        -0.000525      0.000000      0.000589
     50.13973      2.37830      1.02490        -0.000101      0.000000      0.000150
     62.19562      2.37830      1.02490        -0.000259      0.000000      0.000600
     20.00000      0.00000      3.14801        -0.012834      0.000000      0.007465
     22.00932      2.37830      1.02490         0.005155      0.000000     -0.011389
     24.01863      0.00000      3.14801         0.002852     -0.000000     -0.000159
     26.02795      2.37830      1.02490         0.000778      0.000000      0.002490
     28.03726      0.00000      3.14801        -0.000020     -0.000000      0.002276
     30.04658      2.37830      1.02490        -0.000175     -0.000000      0.002142
     32.05589      0.00000      3.14801        -0.000030     -0.000000      0.001860
     34.06521      2.37830      1.02490         0.000326     -0.000000      0.000793
     36.07452      0.00000      3.14801         0.000525      0.000000      0.000589
     38.08384      2.37830      1.02490         0.000465      0.000000      0.000685
     40.09315      0.00000      3.14801         0.000259      0.000000      0.000600
     42.10247      2.37830      1.02490        -0.000132      0.000000      0.000367
     44.11178      0.00000      3.14801        -0.000362     -0.000000     -0.000046
     46.12110      2.37830      1.02490        -0.000453     -0.000000      0.000071
     48.13041      0.00000      3.14801        -0.000358      0.000000      0.000212
     80.27945      0.00000      3.14801        -0.005155      0.000000     -0.011389
     52.14904      0.00000      3.14801         0.000101      0.000000      0.000150
     54.15836      2.37830      1.02490         0.000358      0.000000      0.000212
     56.16767      0.00000      3.14801         0.000453     -0.000000      0.000071
     58.17699      2.37830      1.02490         0.000362     -0.000000     -0.000046
     60.18630      0.00000      3.14801         0.000132      0.000000      0.000367
     64.20493      0.00000      3.14801        -0.000465      0.000000      0.000685
     82.28877      2.37830      1.02490         0.012834      0.000000      0.007465
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.004660


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -646.24854791 eV

  energy  without entropy=     -646.24854791  energy(sigma->0) =     -646.24854791
 


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


    POTLOK:  cpu time      0.7407: real time      0.7449


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


 writing wavefunctions
     LOOP+:  cpu time   6152.9928: real time   6204.1718
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   512942. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     103312. kBytes
   fftplans  :      50003. kBytes
   grid      :      86704. kBytes
   one-center:         73. kBytes
   wavefun   :     242850. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     6216.482
                            User time (sec):     6117.140
                          System time (sec):       99.341
                         Elapsed time (sec):     6270.006
  
                   Maximum memory used (kb):     1125060.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1213661
                          Major page faults:          110
                 Voluntary context switches:         2386
