 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.29  16:23:51
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   8 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.1
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.665-  52 1.09  73 1.16
   2  0.000  0.333  0.624-  66 1.09  79 1.16
   3  0.000  0.667  0.401-  72 1.09  87 1.16
   4  0.500  0.833  0.441-  70 1.09  95 1.16
   5  0.000  0.000  0.421-  67 1.09  89 1.16
   6  0.500  0.167  0.462-  56 1.09  96 1.16
   7  0.000  0.333  0.563-  38 1.09 103 1.16
   8  0.000  0.333  0.441-  61 1.09  91 1.16
   9  0.500  0.500  0.482-  60 1.09  98 1.16
  10  0.500  0.167  0.644-  65 1.09  75 1.16
  11  0.000  0.000  0.604-  64 1.09  82 1.16
  12  0.500  0.500  0.665-  68 1.09  78 1.16
  13  0.000  0.667  0.462-  58 1.09  93 1.16
  14  0.000  0.000  0.482-  39 1.09 107 1.16
  15  0.500  0.167  0.523-  40 1.09 102 1.16
  16  0.000  0.333  0.502-  47 1.09  97 1.16
  17  0.500  0.500  0.543-  48 1.09 104 1.16
  18  0.500  0.833  0.624-  44 1.09  80 1.16
  19  0.000  0.667  0.584-  45 1.09 105 1.16
  20  0.000  0.667  0.523-  54 1.09  99 1.16
  21  0.500  0.833  0.563-  53 1.09 106 1.16
  22  0.000  0.000  0.543-  43 1.09 101 1.16
  23  0.500  0.167  0.584-  42 1.09  94 1.16
  24  0.500  0.833  0.502-  57 1.09  81 1.16
  25  0.500  0.500  0.421-  63 1.09  92 1.16
  26  0.500  0.500  0.604-  41 1.09  74 1.16
  27  0.000  0.333  0.685-  46 1.09  77 1.16
  28  0.000  0.333  0.381-  55 1.09  85 1.16
  29  0.000  0.667  0.644-  50 1.09  76 1.16
  30  0.000  0.667  0.705-  59 1.09 100 1.16
  31  0.500  0.833  0.381-  62 1.09  88 1.16
  32  0.500  0.500  0.360-  49 1.09  86 1.16
  33  0.000  0.000  0.360-  71 1.09  83 1.16
  34  0.500  0.167  0.401-  69 1.09  90 1.16
  35  0.500  0.833  0.685-  51 1.09 108 1.16
  36  0.500  0.167  0.340-  37 1.09  84 1.16
  37  0.500  0.167  0.356-  36 1.09
  38  0.000  0.333  0.579-   7 1.09
  39  0.000  0.000  0.498-  14 1.09
  40  0.500  0.167  0.538-  15 1.09
  41  0.500  0.500  0.619-  26 1.09
  42  0.500  0.167  0.599-  23 1.09
  43  0.000  0.000  0.559-  22 1.09
  44  0.500  0.833  0.640-  18 1.09
  45  0.000  0.667  0.599-  19 1.09
  46  0.000  0.333  0.701-  27 1.09
  47  0.000  0.333  0.518-  16 1.09
  48  0.500  0.500  0.559-  17 1.09
  49  0.500  0.500  0.376-  32 1.09
  50  0.000  0.667  0.660-  29 1.09
  51  0.500  0.833  0.701-  35 1.09
  52  0.000  0.000  0.680-   1 1.09
  53  0.500  0.833  0.579-  21 1.09
  54  0.000  0.667  0.538-  20 1.09
  55  0.000  0.333  0.396-  28 1.09
  56  0.500  0.167  0.477-   6 1.09
  57  0.500  0.833  0.518-  24 1.09
  58  0.000  0.667  0.477-  13 1.09
  59  0.000  0.667  0.721-  30 1.09
  60  0.500  0.500  0.498-   9 1.09
  61  0.000  0.333  0.457-   8 1.09
  62  0.500  0.833  0.396-  31 1.09
  63  0.500  0.500  0.437-  25 1.09
  64  0.000  0.000  0.619-  11 1.09
  65  0.500  0.167  0.660-  10 1.09
  66  0.000  0.333  0.640-   2 1.09
  67  0.000  0.000  0.437-   5 1.09
  68  0.500  0.500  0.680-  12 1.09
  69  0.500  0.167  0.416-  34 1.09
  70  0.500  0.833  0.457-   4 1.09
  71  0.000  0.000  0.376-  33 1.09
  72  0.000  0.667  0.416-   3 1.09
  73  0.000  0.000  0.648-   1 1.16
  74  0.500  0.500  0.587-  26 1.16
  75  0.500  0.167  0.628-  10 1.16
  76  0.000  0.667  0.628-  29 1.16
  77  0.000  0.333  0.668-  27 1.16
  78  0.500  0.500  0.648-  12 1.16
  79  0.000  0.333  0.607-   2 1.16
  80  0.500  0.833  0.607-  18 1.16
  81  0.500  0.833  0.486-  24 1.16
  82  0.000  0.000  0.587-  11 1.16
  83  0.000  0.000  0.344-  33 1.16
  84  0.500  0.167  0.323-  36 1.16
  85  0.000  0.333  0.364-  28 1.16
  86  0.500  0.500  0.344-  32 1.16
  87  0.000  0.667  0.384-   3 1.16
  88  0.500  0.833  0.364-  31 1.16
  89  0.000  0.000  0.404-   5 1.16
  90  0.500  0.167  0.384-  34 1.16
  91  0.000  0.333  0.425-   8 1.16
  92  0.500  0.500  0.404-  25 1.16
  93  0.000  0.667  0.445-  13 1.16
  94  0.500  0.167  0.567-  23 1.16
  95  0.500  0.833  0.425-   4 1.16
  96  0.500  0.167  0.445-   6 1.16
  97  0.000  0.333  0.486-  16 1.16
  98  0.500  0.500  0.465-   9 1.16
  99  0.000  0.667  0.506-  20 1.16
 100  0.000  0.667  0.689-  30 1.16
 101  0.000  0.000  0.526-  22 1.16
 102  0.500  0.167  0.506-  15 1.16
 103  0.000  0.333  0.547-   7 1.16
 104  0.500  0.500  0.526-  17 1.16
 105  0.000  0.667  0.567-  19 1.16
 106  0.500  0.833  0.547-  21 1.16
 107  0.000  0.000  0.465-  14 1.16
 108  0.500  0.833  0.668-  35 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    14.8881828884
 B/A-ratio  =     0.2699207883
 C/A-ratio  =     4.5008401974
 COS(beta)  =    -0.0745578590
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  14.8881828884,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -4.9960723308,  66.8228242276)


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

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


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    3998.0162

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000 -0.000000000
     0.000000000 14.888182888  0.000000000    -0.000000000  0.067167364  0.019986779
     0.000000000-19.884255219 66.822824228     0.000000000  0.000000000  0.014964947

  length of vectors
     4.018630062 14.888182888 69.718530129     0.248841019  0.070078000  0.014964947

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.664730306
     0.000000000  0.333333333  0.624126820
     0.000000000  0.666666667  0.400807648
     0.500000000  0.833333333  0.441411134
     0.000000000  0.000000000  0.421109391
     0.500000000  0.166666667  0.461712877
     0.000000000  0.333333333  0.563221591
     0.000000000  0.333333333  0.441411134
     0.500000000  0.500000000  0.482014620
     0.500000000  0.166666667  0.644428563
     0.000000000  0.000000000  0.603825077
     0.500000000  0.500000000  0.664730306
     0.000000000  0.666666667  0.461712877
     0.000000000  0.000000000  0.482014620
     0.500000000  0.166666667  0.522618105
     0.000000000  0.333333333  0.502316363
     0.500000000  0.500000000  0.542919848
     0.500000000  0.833333333  0.624126820
     0.000000000  0.666666667  0.583523334
     0.000000000  0.666666667  0.522618105
     0.500000000  0.833333333  0.563221591
     0.000000000  0.000000000  0.542919848
     0.500000000  0.166666667  0.583523334
     0.500000000  0.833333333  0.502316363
     0.500000000  0.500000000  0.421109391
     0.500000000  0.500000000  0.603825077
     0.000000000  0.333333333  0.685032049
     0.000000000  0.333333333  0.380505905
     0.000000000  0.666666667  0.644428563
     0.000000000  0.666666667  0.705333792
     0.500000000  0.833333333  0.380505905
     0.500000000  0.500000000  0.360204162
     0.000000000  0.000000000  0.360204162
     0.500000000  0.166666667  0.400807648
     0.500000000  0.833333333  0.685032049
     0.500000000  0.166666667  0.339902419
     0.500000000  0.166666667  0.355571437
     0.000000000  0.333333333  0.578890609
     0.000000000  0.000000000  0.497683637
     0.500000000  0.166666667  0.538287123
     0.500000000  0.500000000  0.619494095
     0.500000000  0.166666667  0.599192352
     0.000000000  0.000000000  0.558588866
     0.500000000  0.833333333  0.639795838
     0.000000000  0.666666667  0.599192352
     0.000000000  0.333333333  0.700701067
     0.000000000  0.333333333  0.517985380
     0.500000000  0.500000000  0.558588866
     0.500000000  0.500000000  0.375873180
     0.000000000  0.666666667  0.660097581
     0.500000000  0.833333333  0.700701067
     0.000000000  0.000000000  0.680399324
     0.500000000  0.833333333  0.578890609
     0.000000000  0.666666667  0.538287123
     0.000000000  0.333333333  0.396174923
     0.500000000  0.166666667  0.477381895
     0.500000000  0.833333333  0.517985380
     0.000000000  0.666666667  0.477381895
     0.000000000  0.666666667  0.721002810
     0.500000000  0.500000000  0.497683637
     0.000000000  0.333333333  0.457080152
     0.500000000  0.833333333  0.396174923
     0.500000000  0.500000000  0.436778409
     0.000000000  0.000000000  0.619494095
     0.500000000  0.166666667  0.660097581
     0.000000000  0.333333333  0.639795838
     0.000000000  0.000000000  0.436778409
     0.500000000  0.500000000  0.680399324
     0.500000000  0.166666667  0.416476666
     0.500000000  0.833333333  0.457080152
     0.000000000  0.000000000  0.375873180
     0.000000000  0.666666667  0.416476666
     0.000000000  0.000000000  0.648093083
     0.500000000  0.500000000  0.587187854
     0.500000000  0.166666667  0.627791340
     0.000000000  0.666666667  0.627791340
     0.000000000  0.333333333  0.668394826
     0.500000000  0.500000000  0.648093083
     0.000000000  0.333333333  0.607489597
     0.500000000  0.833333333  0.607489597
     0.500000000  0.833333333  0.485679139
     0.000000000  0.000000000  0.587187854
     0.000000000  0.000000000  0.343566939
     0.500000000  0.166666667  0.323265196
     0.000000000  0.333333333  0.363868682
     0.500000000  0.500000000  0.343566939
     0.000000000  0.666666667  0.384170425
     0.500000000  0.833333333  0.363868682
     0.000000000  0.000000000  0.404472168
     0.500000000  0.166666667  0.384170425
     0.000000000  0.333333333  0.424773911
     0.500000000  0.500000000  0.404472168
     0.000000000  0.666666667  0.445075654
     0.500000000  0.166666667  0.566886111
     0.500000000  0.833333333  0.424773911
     0.500000000  0.166666667  0.445075654
     0.000000000  0.333333333  0.485679139
     0.500000000  0.500000000  0.465377396
     0.000000000  0.666666667  0.505980882
     0.000000000  0.666666667  0.688696569
     0.000000000  0.000000000  0.526282625
     0.500000000  0.166666667  0.505980882
     0.000000000  0.333333333  0.546584368
     0.500000000  0.500000000  0.526282625
     0.000000000  0.666666667  0.566886111
     0.500000000  0.833333333  0.546584368
     0.000000000  0.000000000  0.465377396
     0.500000000  0.833333333  0.668394826

  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
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000 -0.000000000     0.200000000  0.000000000  0.000000000
    -0.000000000  0.013433473  0.003997356     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.014964947     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.014015600  0.014964947

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.013433  0.003997      2.000000
  0.049768  0.013433  0.003997      4.000000
  0.099536  0.013433  0.003997      4.000000
  0.000000  0.026867  0.007995      2.000000
  0.049768  0.026867  0.007995      4.000000
  0.099536  0.026867  0.007995      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    236
   number of dos      NEDOS =    301   number of ions     NIONS =    108
   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=  12867
   dimension x,y,z NGX =    40 NGY =  150 NGZ =  686
   dimension x,y,z NGXF=    80 NGYF=  300 NGZF= 1372
   support grid    NGXF=    80 NGYF=  300 NGZF= 1372
   ions per type =              36  36  36
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.75, 16.36 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.50, 32.72 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.   9.83 36.42170.54*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=  -0.369E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     360.0000    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  =   0.10  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 =  0.11E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      37.02       249.81
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.733771  1.386627  7.325656  0.538421
  Thomas-Fermi vector in A             =   1.826562
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      T    correct potential (dipole corrections)
   IDIPOL =      3    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            56
 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  =   0.10


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


  energy-cutoff  :      900.00
  volume of cell :     3998.02
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000 -0.000000000
     0.000000000 14.888182888  0.000000000    -0.000000000  0.067167364  0.019986779
     0.000000000-19.884255219 66.822824228     0.000000000  0.000000000  0.014964947

  length of vectors
     4.018630062 14.888182888 69.718530129     0.248841019  0.070078000  0.014964947


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     3511.02
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000 -0.000000000
     0.000000000 14.888182888  0.000000000    -0.000000000  0.067167364  0.019986779
     0.000000000-17.462144991 58.683105427     0.000000000  0.000000000  0.017040680

  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
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.01343347  0.00399736       0.080
   0.04976820  0.01343347  0.00399736       0.160
   0.09953641  0.01343347  0.00399736       0.160
   0.00000000  0.02686695  0.00799471       0.080
   0.04976820  0.02686695  0.00799471       0.160
   0.09953641  0.02686695  0.00799471       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.66473031
   0.00000000  0.33333333  0.62412682
   0.00000000  0.66666667  0.40080765
   0.50000000  0.83333333  0.44141113
   0.00000000  0.00000000  0.42110939
   0.50000000  0.16666667  0.46171288
   0.00000000  0.33333333  0.56322159
   0.00000000  0.33333333  0.44141113
   0.50000000  0.50000000  0.48201462
   0.50000000  0.16666667  0.64442856
   0.00000000  0.00000000  0.60382508
   0.50000000  0.50000000  0.66473031
   0.00000000  0.66666667  0.46171288
   0.00000000  0.00000000  0.48201462
   0.50000000  0.16666667  0.52261811
   0.00000000  0.33333333  0.50231636
   0.50000000  0.50000000  0.54291985
   0.50000000  0.83333333  0.62412682
   0.00000000  0.66666667  0.58352333
   0.00000000  0.66666667  0.52261811
   0.50000000  0.83333333  0.56322159
   0.00000000  0.00000000  0.54291985
   0.50000000  0.16666667  0.58352333
   0.50000000  0.83333333  0.50231636
   0.50000000  0.50000000  0.42110939
   0.50000000  0.50000000  0.60382508
   0.00000000  0.33333333  0.68503205
   0.00000000  0.33333333  0.38050590
   0.00000000  0.66666667  0.64442856
   0.00000000  0.66666667  0.70533379
   0.50000000  0.83333333  0.38050590
   0.50000000  0.50000000  0.36020416
   0.00000000  0.00000000  0.36020416
   0.50000000  0.16666667  0.40080765
   0.50000000  0.83333333  0.68503205
   0.50000000  0.16666667  0.33990242
   0.50000000  0.16666667  0.35557144
   0.00000000  0.33333333  0.57889061
   0.00000000  0.00000000  0.49768364
   0.50000000  0.16666667  0.53828712
   0.50000000  0.50000000  0.61949410
   0.50000000  0.16666667  0.59919235
   0.00000000  0.00000000  0.55858887
   0.50000000  0.83333333  0.63979584
   0.00000000  0.66666667  0.59919235
   0.00000000  0.33333333  0.70070107
   0.00000000  0.33333333  0.51798538
   0.50000000  0.50000000  0.55858887
   0.50000000  0.50000000  0.37587318
   0.00000000  0.66666667  0.66009758
   0.50000000  0.83333333  0.70070107
   0.00000000  0.00000000  0.68039932
   0.50000000  0.83333333  0.57889061
   0.00000000  0.66666667  0.53828712
   0.00000000  0.33333333  0.39617492
   0.50000000  0.16666667  0.47738189
   0.50000000  0.83333333  0.51798538
   0.00000000  0.66666667  0.47738189
   0.00000000  0.66666667  0.72100281
   0.50000000  0.50000000  0.49768364
   0.00000000  0.33333333  0.45708015
   0.50000000  0.83333333  0.39617492
   0.50000000  0.50000000  0.43677841
   0.00000000  0.00000000  0.61949410
   0.50000000  0.16666667  0.66009758
   0.00000000  0.33333333  0.63979584
   0.00000000  0.00000000  0.43677841
   0.50000000  0.50000000  0.68039932
   0.50000000  0.16666667  0.41647667
   0.50000000  0.83333333  0.45708015
   0.00000000  0.00000000  0.37587318
   0.00000000  0.66666667  0.41647667
   0.00000000  0.00000000  0.64809308
   0.50000000  0.50000000  0.58718785
   0.50000000  0.16666667  0.62779134
   0.00000000  0.66666667  0.62779134
   0.00000000  0.33333333  0.66839483
   0.50000000  0.50000000  0.64809308
   0.00000000  0.33333333  0.60748960
   0.50000000  0.83333333  0.60748960
   0.50000000  0.83333333  0.48567914
   0.00000000  0.00000000  0.58718785
   0.00000000  0.00000000  0.34356694
   0.50000000  0.16666667  0.32326520
   0.00000000  0.33333333  0.36386868
   0.50000000  0.50000000  0.34356694
   0.00000000  0.66666667  0.38417042
   0.50000000  0.83333333  0.36386868
   0.00000000  0.00000000  0.40447217
   0.50000000  0.16666667  0.38417042
   0.00000000  0.33333333  0.42477391
   0.50000000  0.50000000  0.40447217
   0.00000000  0.66666667  0.44507565
   0.50000000  0.16666667  0.56688611
   0.50000000  0.83333333  0.42477391
   0.50000000  0.16666667  0.44507565
   0.00000000  0.33333333  0.48567914
   0.50000000  0.50000000  0.46537740
   0.00000000  0.66666667  0.50598088
   0.00000000  0.66666667  0.68869657
   0.00000000  0.00000000  0.52628263
   0.50000000  0.16666667  0.50598088
   0.00000000  0.33333333  0.54658437
   0.50000000  0.50000000  0.52628263
   0.00000000  0.66666667  0.56688611
   0.50000000  0.83333333  0.54658437
   0.00000000  0.00000000  0.46537740
   0.50000000  0.83333333  0.66839483
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-13.21766706 44.41915640
   0.00000000 -7.44756935 41.70591680
   0.00000000  1.95569370 26.78309900
   2.00931503  3.62968743 29.49633860
   0.00000000 -8.37344660 28.13971880
   2.00931503 -6.69945286 30.85295840
   0.00000000 -6.23651424 37.63605740
   0.00000000 -3.81440401 29.49633860
   2.00931503 -2.14041027 32.20957820
   2.00931503-10.33261821 43.06253660
   0.00000000-12.00661194 40.34929700
   2.00931503 -5.77357561 44.41915640
   0.00000000  0.74463858 30.85295840
   0.00000000 -9.58450172 32.20957820
   2.00931503 -7.91050798 34.92281780
   0.00000000 -5.02545912 33.56619800
   2.00931503 -3.35146539 36.27943760
   2.00931503 -0.00347791 41.70591680
   0.00000000 -1.67747165 38.99267720
   0.00000000 -0.46641653 34.92281780
   2.00931503  1.20757721 37.63605740
   0.00000000-10.79555683 36.27943760
   2.00931503 -9.12156309 38.99267720
   2.00931503  2.41863232 33.56619800
   2.00931503 -0.92935516 28.13971880
   2.00931503 -4.56252050 40.34929700
   0.00000000 -8.65862447 45.77577620
   0.00000000 -2.60334890 25.42647920
   0.00000000 -2.88852676 43.06253660
   0.00000000 -4.09958187 47.13239600
   2.00931503  4.84074255 25.42647920
   2.00931503  0.28169996 24.06985940
   0.00000000 -7.16239149 24.06985940
   2.00931503 -5.48839775 26.78309900
   2.00931503 -1.21453302 45.77577620
   2.00931503 -4.27734263 22.71323960
   2.00931503 -4.58890938 23.76028763
   0.00000000 -6.54808099 38.68310543
   0.00000000 -9.89606847 33.25662623
   2.00931503 -8.22207473 35.96986583
   2.00931503 -4.87408725 41.39634503
   2.00931503 -9.43312984 40.03972523
   0.00000000-11.10712358 37.32648563
   2.00931503 -0.31504466 42.75296483
   0.00000000 -1.98903840 40.03972523
   0.00000000 -8.97019122 46.82282423
   0.00000000 -5.33702587 34.61324603
   2.00931503 -3.66303214 37.32648563
   2.00931503 -0.02986679 25.11690743
   0.00000000 -3.20009351 44.10958463
   2.00931503 -1.52609977 46.82282423
   0.00000000-13.52923381 45.46620443
   2.00931503  0.89601046 38.68310543
   0.00000000 -0.77798328 35.96986583
   0.00000000 -2.91491565 26.47352723
   2.00931503 -7.01101961 31.90000643
   2.00931503  2.10706557 34.61324603
   0.00000000  0.43307183 31.90000643
   0.00000000 -4.41114863 48.17944403
   2.00931503 -2.45197702 33.25662623
   0.00000000 -4.12597076 30.54338663
   2.00931503  4.52917580 26.47352723
   2.00931503 -1.24092191 29.18676683
   0.00000000-12.31817869 41.39634503
   2.00931503-10.64418496 44.10958463
   0.00000000 -7.75913610 42.75296483
   0.00000000 -8.68501335 29.18676683
   2.00931503 -6.08514236 45.46620443
   2.00931503 -5.79996450 27.83014703
   2.00931503  3.31812068 30.54338663
   0.00000000 -7.47395824 25.11690743
   0.00000000  1.64412695 27.83014703
   0.00000000-12.88684827 43.30741017
   2.00931503 -4.23170171 39.23755077
   2.00931503-10.00179941 41.95079037
   0.00000000 -2.55770797 41.95079037
   0.00000000 -8.32780568 44.66402997
   2.00931503 -5.44275682 43.30741017
   0.00000000 -7.11675056 40.59417057
   2.00931503  0.32734088 40.59417057
   2.00931503  2.74945111 32.45445177
   0.00000000-11.67579315 39.23755077
   0.00000000 -6.83157270 22.95811317
   2.00931503 -3.94652384 21.60149337
   0.00000000 -2.27253011 24.31473297
   2.00931503  0.61251875 22.95811317
   0.00000000  2.28651249 25.67135277
   2.00931503  5.17156134 24.31473297
   0.00000000 -8.04262781 27.02797257
   2.00931503 -5.15757896 25.67135277
   0.00000000 -3.48358522 28.38459237
   2.00931503 -0.59853637 27.02797257
   0.00000000  1.07545737 29.74121217
   2.00931503 -8.79074430 37.88093097
   2.00931503  3.96050622 28.38459237
   2.00931503 -6.36863407 29.74121217
   0.00000000 -4.69464033 32.45445177
   2.00931503 -1.80959148 31.09783197
   0.00000000 -0.13559774 33.81107157
   0.00000000 -3.76876308 46.02064977
   0.00000000-10.46473804 35.16769137
   2.00931503 -7.57968919 33.81107157
   0.00000000 -5.90569545 36.52431117
   2.00931503 -3.02064660 35.16769137
   0.00000000 -1.34665286 37.88093097
   2.00931503  1.53839600 36.52431117
   0.00000000 -9.25368293 31.09783197
   2.00931503 -0.88371423 44.66402997
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  245065
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  245008
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  245226
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  244989
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  244982
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  245298
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  244971
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  244980
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  245326

 maximum and minimum number of plane-waves per node :     30718    30528

 maximum number of plane-waves:    245326
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   36   IZMAX=  170
   IXMIN=  -10   IYMIN=  -36   IZMIN= -170


 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   552394. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     105988. kBytes
   fftplans  :      55254. kBytes
   grid      :      99705. kBytes
   one-center:         43. kBytes
   wavefun   :     261404. kBytes
 
     INWAV:  cpu time     24.5992: real time     24.7744
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 73   NGZ =341
  (NGX  = 80   NGY  =300   NGZ  =***)
  gives a total of 472967 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     360.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges           652 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.112
 Maximum number of real-space cells 9x 3x 1
 Maximum number of reciprocal cells 1x 3x10

    FEWALD:  cpu time      0.0098: real time      0.0099


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




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


    POTLOK:  cpu time      0.3981: real time      0.4031
    SETDIJ:  cpu time      0.0095: real time      0.0101
     EDDAV:  cpu time     44.0185: real time     44.5862
       DOS:  cpu time      0.0030: real time      0.0034
    CHARGE:  cpu time      1.5919: real time      1.6044
    MIXING:  cpu time      0.0270: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time     46.0479: real time     46.6346

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.4478171E+03  (-0.1441783E+04)
 number of electron     360.0000005 magnetization 
 augmentation part        7.1394994 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.001222      0.004107 electrons x Angstroem
 Tr[quadrupol]     -7685.578280

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.077240 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13123E+02    rms(broyden)= 0.13123E+02
  rms(prec ) = 0.13640E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.24575355
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -439793.61467508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1218.05098733
  PAW double counting   =     11361.19699541   -11424.89063205
  entropy T*S    EENTRO =        -0.06910200
  eigenvalues    EBANDS =     -4130.56707831
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       447.81706300 eV

  energy without entropy =      447.88616500  energy(sigma->0) =      447.85161400


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




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


    POTLOK:  cpu time      0.4174: real time      0.4207
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time     53.0300: real time     53.6846
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.5650: real time      1.6121
    MIXING:  cpu time      0.0186: real time      0.0189
    --------------------------------------------
      LOOP:  cpu time     55.0396: real time     55.7449

 eigenvalue-minimisations  :  6680
 total energy-change (2. order) :-0.1050880E+04  (-0.1473575E+04)
 number of electron     360.0000005 magnetization 
 augmentation part       10.1742003 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.082413     -0.276955 electrons x Angstroem
 Tr[quadrupol]     -7608.758812

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002043 eV
 added-field ion interaction          5.208217 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57154E+01    rms(broyden)= 0.57153E+01
  rms(prec ) = 0.66352E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  0.7933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.52916812
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -438878.32858876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1188.63568424
  PAW double counting   =     25166.23050428   -25229.86094329
  entropy T*S    EENTRO =        -0.04886978
  eigenvalues    EBANDS =     -6072.68496210
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -603.06319314 eV

  energy without entropy =     -603.01432336  energy(sigma->0) =     -603.03875825


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




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


    POTLOK:  cpu time      0.4212: real time      0.4263
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     43.8323: real time     44.2754
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5307: real time      1.5427
    MIXING:  cpu time      0.0186: real time      0.0187
    --------------------------------------------
      LOOP:  cpu time     45.8104: real time     46.2708

 eigenvalue-minimisations  :  5340
 total energy-change (2. order) :-0.1928818E+03  (-0.4055624E+03)
 number of electron     360.0000006 magnetization 
 augmentation part       12.1465590 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.721713     -2.425382 electrons x Angstroem
 Tr[quadrupol]     -7584.278194

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156703 eV
 added-field ion interaction         45.609945 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60301E+01    rms(broyden)= 0.60300E+01
  rms(prec ) = 0.60954E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6546
  0.6546  0.6546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.77623594
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -438882.48101092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1203.97312618
  PAW double counting   =     27852.60280254   -27919.97672884
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -6313.30427257
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -795.94503353 eV

  energy without entropy =     -795.94503352  energy(sigma->0) =     -795.94503353


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




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


    POTLOK:  cpu time      0.4288: real time      0.4320
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     42.2651: real time     42.6398
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.5066: real time      1.5186
    MIXING:  cpu time      0.0199: real time      0.0200
    --------------------------------------------
      LOOP:  cpu time     44.2283: real time     44.6183

 eigenvalue-minimisations  :  5064
 total energy-change (2. order) : 0.1323461E+02  (-0.5081868E+02)
 number of electron     360.0000005 magnetization 
 augmentation part       12.2696240 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.653857     -2.197345 electrons x Angstroem
 Tr[quadrupol]     -7588.831146

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128622 eV
 added-field ion interaction         41.321652 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45970E+01    rms(broyden)= 0.45970E+01
  rms(prec ) = 0.46435E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7461
  0.6749  0.7818  0.7818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       185.51602430
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -439200.33011516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1222.55385430
  PAW double counting   =     28059.25672954   -28129.12503211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5994.04669416
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -782.71041913 eV

  energy without entropy =     -782.71041913  energy(sigma->0) =     -782.71041913


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




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


    POTLOK:  cpu time      0.4304: real time      0.4334
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     46.3761: real time     46.7816
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      1.5073: real time      1.5191
    MIXING:  cpu time      0.0192: real time      0.0193
    --------------------------------------------
      LOOP:  cpu time     48.3395: real time     48.7600

 eigenvalue-minimisations  :  5720
 total energy-change (2. order) : 0.3012821E+02  (-0.6972977E+01)
 number of electron     360.0000004 magnetization 
 augmentation part       11.6997066 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.598919     -2.012721 electrons x Angstroem
 Tr[quadrupol]     -7594.172573

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.107916 eV
 added-field ion interaction         37.849740 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32136E+01    rms(broyden)= 0.32136E+01
  rms(prec ) = 0.32522E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9285
  1.1618  1.1618  0.6951  0.6951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       182.06481840
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -439517.60320663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1240.32464052
  PAW double counting   =     28685.88141184   -28758.01054299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5658.70414410
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -752.58220882 eV

  energy without entropy =     -752.58220882  energy(sigma->0) =     -752.58220882


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




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


    POTLOK:  cpu time      0.4309: real time      0.4341
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     44.3252: real time     44.7075
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.5209: real time      1.5334
    MIXING:  cpu time      0.0199: real time      0.0200
    --------------------------------------------
      LOOP:  cpu time     46.3026: real time     46.7008

 eigenvalue-minimisations  :  5432
 total energy-change (2. order) : 0.2494594E+02  (-0.6041969E+01)
 number of electron     360.0000004 magnetization 
 augmentation part       11.0008022 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.519598     -1.746156 electrons x Angstroem
 Tr[quadrupol]     -7603.343806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081224 eV
 added-field ion interaction         32.836913 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14704E+01    rms(broyden)= 0.14704E+01
  rms(prec ) = 0.15119E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0283
  1.3027  1.3027  0.9034  0.9034  0.7290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07868345
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -439993.95775642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1266.69524627
  PAW double counting   =     30000.69166220   -30075.72438419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5175.88453912
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -727.63627367 eV

  energy without entropy =     -727.63627367  energy(sigma->0) =     -727.63627367


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




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


    POTLOK:  cpu time      0.4341: real time      0.4369
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     45.8957: real time     46.3012
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.4972: real time      1.5089
    MIXING:  cpu time      0.0195: real time      0.0196
    --------------------------------------------
      LOOP:  cpu time     47.8524: real time     48.2726

 eigenvalue-minimisations  :  5640
 total energy-change (2. order) : 0.6042462E+01  (-0.2485118E+01)
 number of electron     360.0000004 magnetization 
 augmentation part       10.4943178 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.515829     -1.733489 electrons x Angstroem
 Tr[quadrupol]     -7610.242491

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.080050 eV
 added-field ion interaction         32.598712 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78430E+00    rms(broyden)= 0.78430E+00
  rms(prec ) = 0.84030E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1000
  1.4726  1.4726  1.0644  1.0644  0.7629  0.7629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       176.84165698
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440266.21679316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.37872563
  PAW double counting   =     31619.16011630   -31695.14534925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4911.07698205
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -721.59381138 eV

  energy without entropy =     -721.59381138  energy(sigma->0) =     -721.59381138


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




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


    POTLOK:  cpu time      0.4344: real time      0.4375
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     45.1394: real time     45.5463
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.5015: real time      1.5209
    MIXING:  cpu time      0.0199: real time      0.0201
    --------------------------------------------
      LOOP:  cpu time     47.1018: real time     47.5314

 eigenvalue-minimisations  :  5360
 total energy-change (2. order) : 0.3291100E+01  (-0.9101523E+00)
 number of electron     360.0000004 magnetization 
 augmentation part       10.6614202 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.598799     -2.012316 electrons x Angstroem
 Tr[quadrupol]     -7611.945408

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.107872 eV
 added-field ion interaction         37.842134 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39209E+00    rms(broyden)= 0.39208E+00
  rms(prec ) = 0.48352E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1124
  1.6112  1.6112  1.0994  1.0994  0.8359  0.8359  0.6939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       182.05725602
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440226.51798065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1278.16893397
  PAW double counting   =     32229.97207233   -32304.95486525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4950.49294157
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -718.30271099 eV

  energy without entropy =     -718.30271099  energy(sigma->0) =     -718.30271099


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




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


    POTLOK:  cpu time      0.4540: real time      0.4570
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     44.7328: real time     45.1260
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.4950: real time      1.5074
    MIXING:  cpu time      0.0202: real time      0.0203
    --------------------------------------------
      LOOP:  cpu time     46.7082: real time     47.1169

 eigenvalue-minimisations  :  5448
 total energy-change (2. order) : 0.1664255E+01  (-0.9784747E-01)
 number of electron     360.0000004 magnetization 
 augmentation part       10.6331442 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.661559     -2.223227 electrons x Angstroem
 Tr[quadrupol]     -7614.247291

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.131669 eV
 added-field ion interaction         41.808372 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28300E+00    rms(broyden)= 0.28300E+00
  rms(prec ) = 0.39290E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2011
  1.9509  1.9509  1.2008  1.2008  0.8710  0.8710  0.7815  0.7815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       185.99969716
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440270.05813782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1280.07756956
  PAW double counting   =     32430.24667100   -32505.19865134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4911.17041843
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -716.63845572 eV

  energy without entropy =     -716.63845572  energy(sigma->0) =     -716.63845572


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




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


    POTLOK:  cpu time      0.4300: real time      0.4331
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time     46.7409: real time     47.1510
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      1.4961: real time      1.5085
    MIXING:  cpu time      0.0209: real time      0.0210
    --------------------------------------------
      LOOP:  cpu time     48.6933: real time     49.1190

 eigenvalue-minimisations  :  5832
 total energy-change (2. order) : 0.2022820E+01  (-0.8631493E-01)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5605524 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.756454     -2.542132 electrons x Angstroem
 Tr[quadrupol]     -7617.237627

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172152 eV
 added-field ion interaction         47.805456 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17460E+00    rms(broyden)= 0.17460E+00
  rms(prec ) = 0.31065E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2154
  2.1344  2.1344  1.2265  1.2265  0.9432  0.9432  0.8028  0.8028  0.7252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.95629824
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440317.49322542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.81624094
  PAW double counting   =     32397.68095069   -32472.65988308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4869.38083100
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -714.61563548 eV

  energy without entropy =     -714.61563548  energy(sigma->0) =     -714.61563548


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




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


    POTLOK:  cpu time      0.4290: real time      0.4326
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     45.8817: real time     46.2932
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      1.5296: real time      1.5420
    MIXING:  cpu time      0.0199: real time      0.0201
    --------------------------------------------
      LOOP:  cpu time     47.8680: real time     48.2959

 eigenvalue-minimisations  :  5672
 total energy-change (2. order) : 0.1711351E+01  (-0.3339262E-01)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5520131 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.847294     -2.847409 electrons x Angstroem
 Tr[quadrupol]     -7619.730780

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.215982 eV
 added-field ion interaction         53.546271 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13874E+00    rms(broyden)= 0.13874E+00
  rms(prec ) = 0.28341E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2226
  2.2824  2.2824  1.2622  1.2622  0.9815  0.9815  0.8294  0.8294  0.7575  0.7575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.65328354
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440338.64582516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1282.08147083
  PAW double counting   =     32422.23684782   -32497.07134711
  entropy T*S    EENTRO =        -0.00000004
  eigenvalues    EBANDS =     -4852.62352860
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -712.90428457 eV

  energy without entropy =     -712.90428453  energy(sigma->0) =     -712.90428455


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




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


    POTLOK:  cpu time      0.4282: real time      0.4308
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     43.7656: real time     44.1630
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.5317: real time      1.5450
    MIXING:  cpu time      0.0204: real time      0.0206
    --------------------------------------------
      LOOP:  cpu time     45.7515: real time     46.1651

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.8534835E+00  (-0.2741216E+00)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5178419 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.920623     -3.093837 electrons x Angstroem
 Tr[quadrupol]     -7621.672530

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254983 eV
 added-field ion interaction         58.180417 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82979E+00    rms(broyden)= 0.82978E+00
  rms(prec ) = 0.87458E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1115
  2.2831  2.2831  1.2621  1.2621  0.9811  0.9811  0.8293  0.8293  0.7575  0.7575
  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       202.24842814
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440356.25924440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1282.34551026
  PAW double counting   =     32406.34038116   -32481.13958178
  entropy T*S    EENTRO =        -0.16111383
  eigenvalues    EBANDS =     -4838.88999474
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -712.05080103 eV

  energy without entropy =     -711.88968720  energy(sigma->0) =     -711.97024411


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




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


    POTLOK:  cpu time      0.4282: real time      0.4312
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     42.9672: real time     43.3628
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.5308: real time      1.5443
    MIXING:  cpu time      0.0214: real time      0.0215
    --------------------------------------------
      LOOP:  cpu time     44.9537: real time     45.3661

 eigenvalue-minimisations  :  5216
 total energy-change (2. order) : 0.2107929E+00  (-0.3231757E+00)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5560092 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.912434     -3.066318 electrons x Angstroem
 Tr[quadrupol]     -7621.554586

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250467 eV
 added-field ion interaction         57.662905 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13453E+00    rms(broyden)= 0.13452E+00
  rms(prec ) = 0.26676E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0426
  2.3067  2.3067  1.2638  1.2638  0.9777  0.9777  0.8312  0.8312  0.7656  0.7656
  0.1106  0.1106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       201.73543184
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440351.78046393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1282.06189231
  PAW double counting   =     32400.19266899   -32474.96623936
  entropy T*S    EENTRO =        -0.01359669
  eigenvalues    EBANDS =     -4842.53451546
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -711.84000815 eV

  energy without entropy =     -711.82641146  energy(sigma->0) =     -711.83320981


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




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


    POTLOK:  cpu time      0.4274: real time      0.4303
    SETDIJ:  cpu time      0.0073: real time      0.0074
     EDDAV:  cpu time     51.3549: real time     51.8303
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      1.5501: real time      1.5628
    MIXING:  cpu time      0.0219: real time      0.0220
    --------------------------------------------
      LOOP:  cpu time     53.3639: real time     53.8550

 eigenvalue-minimisations  :  6304
 total energy-change (2. order) : 0.4438881E+00  (-0.5032132E+00)
 number of electron     360.0000004 magnetization 
 augmentation part       10.4856327 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.986982     -3.316840 electrons x Angstroem
 Tr[quadrupol]     -7623.788175

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.293066 eV
 added-field ion interaction         62.374048 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88790E+00    rms(broyden)= 0.88789E+00
  rms(prec ) = 0.98541E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9639
  2.3057  2.3057  1.2638  1.2638  0.9789  0.9789  0.8315  0.8315  0.7654  0.7654
  0.1110  0.1110  0.0184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       206.40397538
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440371.18214556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1282.26268073
  PAW double counting   =     32375.59220881   -32450.34675747
  entropy T*S    EENTRO =        -0.22507476
  eigenvalues    EBANDS =     -4827.36582132
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -711.39612003 eV

  energy without entropy =     -711.17104527  energy(sigma->0) =     -711.28358265


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




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


    POTLOK:  cpu time      0.4296: real time      0.4325
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     42.3399: real time     42.7310
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      1.5481: real time      1.5609
    MIXING:  cpu time      0.0211: real time      0.0215
    --------------------------------------------
      LOOP:  cpu time     44.3455: real time     44.7528

 eigenvalue-minimisations  :  5136
 total energy-change (2. order) : 0.2706946E+00  (-0.3264242E+00)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5220767 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.968876     -3.255994 electrons x Angstroem
 Tr[quadrupol]     -7623.341824

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.282413 eV
 added-field ion interaction         61.229814 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37783E+00    rms(broyden)= 0.37783E+00
  rms(prec ) = 0.40053E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9091
  2.3015  2.3015  1.2641  1.2641  0.9790  0.9790  0.8324  0.8324  0.7659  0.7659
  0.1480  0.1480  0.0729  0.0729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       205.27039551
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440365.21704996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1282.05641215
  PAW double counting   =     32377.02394531   -32451.76847087
  entropy T*S    EENTRO =        -0.12779334
  eigenvalues    EBANDS =     -4831.82767833
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -711.12542538 eV

  energy without entropy =     -710.99763204  energy(sigma->0) =     -711.06152871


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




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


    POTLOK:  cpu time      0.4310: real time      0.4337
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     45.0609: real time     45.4752
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.5300: real time      1.5423
    MIXING:  cpu time      0.0231: real time      0.0233
    --------------------------------------------
      LOOP:  cpu time     47.0501: real time     47.4795

 eigenvalue-minimisations  :  5552
 total energy-change (2. order) : 0.3831237E-01  (-0.1034082E-01)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5426237 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.963603     -3.238275 electrons x Angstroem
 Tr[quadrupol]     -7623.281403

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.279347 eV
 added-field ion interaction         60.896615 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14988E+00    rms(broyden)= 0.14988E+00
  rms(prec ) = 0.20453E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9462
  2.2947  2.2947  1.2793  1.2793  0.9777  0.9777  0.8270  0.8270  0.7837  0.7837
  0.7517  0.7517  0.2207  0.0719  0.0719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.94026184
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440364.38140992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1282.02889175
  PAW double counting   =     32382.11257485   -32456.85585421
  entropy T*S    EENTRO =        -0.09340385
  eigenvalues    EBANDS =     -4832.30298761
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -711.08711302 eV

  energy without entropy =     -710.99370916  energy(sigma->0) =     -711.04041109


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




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


    POTLOK:  cpu time      0.4295: real time      0.4328
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     50.2664: real time     50.7356
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      1.5328: real time      1.5457
    MIXING:  cpu time      0.0270: real time      0.0273
    --------------------------------------------
      LOOP:  cpu time     52.2620: real time     52.7476

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) : 0.6449804E+00  (-0.8523505E-01)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5172262 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.020164     -3.428352 electrons x Angstroem
 Tr[quadrupol]     -7625.904915

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.313103 eV
 added-field ion interaction         64.471053 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24249E+00    rms(broyden)= 0.24249E+00
  rms(prec ) = 0.25566E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9001
  2.2924  2.2924  1.2812  1.2812  0.8095  0.8095  0.9749  0.9749  0.8268  0.8268
  0.7853  0.7853  0.2011  0.1176  0.0709  0.0709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       208.48094418
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440383.46204529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.91835043
  PAW double counting   =     32375.99236439   -32450.71093538
  entropy T*S    EENTRO =        -0.16888039
  eigenvalues    EBANDS =     -4815.95674473
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -710.44213263 eV

  energy without entropy =     -710.27325224  energy(sigma->0) =     -710.35769244


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




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


    POTLOK:  cpu time      0.4310: real time      0.4339
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     41.6614: real time     42.0399
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      1.5285: real time      1.5415
    MIXING:  cpu time      0.0280: real time      0.0283
    --------------------------------------------
      LOOP:  cpu time     43.6562: real time     44.0510

 eigenvalue-minimisations  :  5000
 total energy-change (2. order) :-0.2380685E-01  (-0.4856089E-01)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5544671 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.009115     -3.391221 electrons x Angstroem
 Tr[quadrupol]     -7625.723000

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.306358 eV
 added-field ion interaction         63.772806 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15685E+00    rms(broyden)= 0.15685E+00
  rms(prec ) = 0.23339E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9459
  2.1141  2.1141  1.5061  1.5061  1.2909  1.2909  1.0202  1.0202  0.8274  0.8274
  0.7699  0.7699  0.3583  0.3583  0.1634  0.0717  0.0717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       207.78944241
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440380.52242432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.80240469
  PAW double counting   =     32379.32330206   -32454.03511081
  entropy T*S    EENTRO =        -0.06125110
  eigenvalues    EBANDS =     -4818.22711658
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -710.46593949 eV

  energy without entropy =     -710.40468839  energy(sigma->0) =     -710.43531394


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




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


    POTLOK:  cpu time      0.4295: real time      0.4323
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     51.7108: real time     52.1806
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      1.5301: real time      1.5430
    MIXING:  cpu time      0.0228: real time      0.0229
    --------------------------------------------
      LOOP:  cpu time     53.7004: real time     54.1860

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) : 0.1349125E+00  (-0.2297565E-01)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5518427 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.021631     -3.433283 electrons x Angstroem
 Tr[quadrupol]     -7627.208701

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.314005 eV
 added-field ion interaction         64.563794 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20120E+00    rms(broyden)= 0.20120E+00
  rms(prec ) = 0.26330E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9608
  2.0619  2.0619  1.9867  1.9867  1.2633  1.2633  1.0200  1.0200  0.8224  0.8224
  0.7577  0.7577  0.4566  0.4566  0.2584  0.1559  0.0717  0.0717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       208.57278367
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440393.01926889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.82604710
  PAW double counting   =     32396.11660593   -32470.83113796
  entropy T*S    EENTRO =        -0.05865455
  eigenvalues    EBANDS =     -4806.40221639
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -710.33102694 eV

  energy without entropy =     -710.27237240  energy(sigma->0) =     -710.30169967


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




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


    POTLOK:  cpu time      0.4273: real time      0.4309
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     46.6783: real time     47.1132
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.5312: real time      1.5437
    MIXING:  cpu time      0.0272: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time     48.6706: real time     49.1219

 eigenvalue-minimisations  :  5656
 total energy-change (2. order) : 0.5115357E-01  (-0.1008547E-01)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5567119 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.024924     -3.444348 electrons x Angstroem
 Tr[quadrupol]     -7628.033310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.316032 eV
 added-field ion interaction         64.771865 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21091E+00    rms(broyden)= 0.21091E+00
  rms(prec ) = 0.27750E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0098
  2.7246  2.7246  1.8896  1.8896  1.2680  1.2680  1.0337  1.0337  0.8160  0.8160
  0.7618  0.7521  0.5821  0.5821  0.4383  0.3058  0.1572  0.0717  0.0717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       208.77882686
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440398.43227093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.72648982
  PAW double counting   =     32398.41451926   -32473.12047641
  entropy T*S    EENTRO =        -0.04918431
  eigenvalues    EBANDS =     -4801.06259181
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -710.27987337 eV

  energy without entropy =     -710.23068906  energy(sigma->0) =     -710.25528122


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




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


    POTLOK:  cpu time      0.4322: real time      0.4356
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     47.2756: real time     47.7075
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.5690: real time      1.5833
    MIXING:  cpu time      0.0229: real time      0.0231
    --------------------------------------------
      LOOP:  cpu time     49.3053: real time     49.7550

 eigenvalue-minimisations  :  5904
 total energy-change (2. order) : 0.1143323E+00  (-0.1227443E-01)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5376150 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.034888     -3.477834 electrons x Angstroem
 Tr[quadrupol]     -7629.502947

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322207 eV
 added-field ion interaction         65.401571 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23885E+00    rms(broyden)= 0.23885E+00
  rms(prec ) = 0.26645E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9788
  2.7875  2.7875  1.9366  1.9366  1.2620  1.2620  1.0228  1.0228  0.8170  0.8170
  0.7866  0.7416  0.6141  0.6141  0.4392  0.3117  0.1579  0.0717  0.0717  0.1155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       209.40235839
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440410.58336904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.74119078
  PAW double counting   =     32397.06116821   -32471.76530328
  entropy T*S    EENTRO =        -0.10694283
  eigenvalues    EBANDS =     -4789.37945745
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -710.16554107 eV

  energy without entropy =     -710.05859824  energy(sigma->0) =     -710.11206965


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




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


    POTLOK:  cpu time      0.4311: real time      0.4338
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     41.7742: real time     42.1493
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      1.5363: real time      1.5493
    MIXING:  cpu time      0.0274: real time      0.0276
    --------------------------------------------
      LOOP:  cpu time     43.7733: real time     44.1645

 eigenvalue-minimisations  :  5008
 total energy-change (2. order) :-0.1959316E-02  (-0.1736600E-01)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5591993 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.026839     -3.450783 electrons x Angstroem
 Tr[quadrupol]     -7629.544370

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.317214 eV
 added-field ion interaction         64.892886 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20802E+00    rms(broyden)= 0.20802E+00
  rms(prec ) = 0.27309E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0505
  3.3991  3.3991  2.0358  2.0358  1.2502  1.2502  1.0347  1.0347  0.8083  0.8083
  0.8349  0.8349  0.7541  0.7541  0.5282  0.5282  0.2943  0.1772  0.1547  0.0717
  0.0717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       208.89866583
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440409.91220095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.66369082
  PAW double counting   =     32395.17457422   -32469.87294400
  entropy T*S    EENTRO =        -0.05089046
  eigenvalues    EBANDS =     -4789.53320999
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -710.16750039 eV

  energy without entropy =     -710.11660993  energy(sigma->0) =     -710.14205516


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




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


    POTLOK:  cpu time      0.4493: real time      0.4530
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     47.5246: real time     47.9648
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      1.5330: real time      1.5453
    MIXING:  cpu time      0.0243: real time      0.0244
    --------------------------------------------
      LOOP:  cpu time     49.5382: real time     49.9945

 eigenvalue-minimisations  :  5912
 total energy-change (2. order) : 0.1050886E+00  (-0.4156896E-02)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5569284 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.029271     -3.458957 electrons x Angstroem
 Tr[quadrupol]     -7631.219879

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.318719 eV
 added-field ion interaction         65.046593 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19954E+00    rms(broyden)= 0.19954E+00
  rms(prec ) = 0.25386E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0806
  3.6101  3.6101  1.9903  1.9903  1.2238  1.2238  1.2935  1.1887  0.9998  0.9998
  0.7517  0.7517  0.6835  0.6835  0.7114  0.7114  0.5831  0.2976  0.1718  0.1541
  0.0717  0.0717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       209.05086841
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440422.17047851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.57490346
  PAW double counting   =     32395.40612033   -32470.09563887
  entropy T*S    EENTRO =        -0.06534596
  eigenvalues    EBANDS =     -4777.22765483
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -710.06241181 eV

  energy without entropy =     -709.99706585  energy(sigma->0) =     -710.02973883


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




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


    POTLOK:  cpu time      0.4318: real time      0.4352
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     44.4780: real time     44.8789
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.5164: real time      1.5286
    MIXING:  cpu time      0.0231: real time      0.0237
    --------------------------------------------
      LOOP:  cpu time     46.4539: real time     46.8711

 eigenvalue-minimisations  :  5432
 total energy-change (2. order) : 0.1169667E+00  (-0.1048911E-01)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5341608 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.035690     -3.480528 electrons x Angstroem
 Tr[quadrupol]     -7632.845419

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322706 eV
 added-field ion interaction         65.452239 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20559E+00    rms(broyden)= 0.20559E+00
  rms(prec ) = 0.22072E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0500
  3.6729  3.6729  2.0379  2.0379  1.2241  1.2241  1.2200  1.2200  1.0242  1.0242
  0.7655  0.7655  0.6759  0.6759  0.7186  0.7186  0.5487  0.2977  0.0717  0.0717
  0.1628  0.1628  0.1566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       209.45252751
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440434.62381312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.57040612
  PAW double counting   =     32397.18574772   -32471.86939840
  entropy T*S    EENTRO =        -0.14348404
  eigenvalues    EBANDS =     -4764.98224504
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.94544511 eV

  energy without entropy =     -709.80196106  energy(sigma->0) =     -709.87370308


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




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


    POTLOK:  cpu time      0.4315: real time      0.4345
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.0999: real time     43.5022
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      1.5243: real time      1.5371
    MIXING:  cpu time      0.0264: real time      0.0268
    --------------------------------------------
      LOOP:  cpu time     45.0893: real time     45.5078

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.1916524E-01  (-0.2411010E-02)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5498490 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.029778     -3.460663 electrons x Angstroem
 Tr[quadrupol]     -7633.045391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319033 eV
 added-field ion interaction         65.078670 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18941E+00    rms(broyden)= 0.18941E+00
  rms(prec ) = 0.22083E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0856
  4.0355  4.0355  2.1478  2.1478  1.4970  1.2163  1.2163  1.0656  1.0656  0.9753
  0.8143  0.8143  0.8388  0.6678  0.6678  0.6971  0.5063  0.4376  0.4376  0.2984
  0.1744  0.1545  0.0717  0.0717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       209.08263096
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440435.56699558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53482743
  PAW double counting   =     32396.47280811   -32471.15656479
  entropy T*S    EENTRO =        -0.10343376
  eigenvalues    EBANDS =     -4763.65436639
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.92627987 eV

  energy without entropy =     -709.82284611  energy(sigma->0) =     -709.87456299


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




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


    POTLOK:  cpu time      0.4320: real time      0.4354
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     44.9355: real time     45.3813
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.5280: real time      1.5409
    MIXING:  cpu time      0.0235: real time      0.0239
    --------------------------------------------
      LOOP:  cpu time     46.9235: real time     47.3861

 eigenvalue-minimisations  :  5368
 total energy-change (2. order) : 0.7754603E-01  (-0.3469383E-02)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5487736 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.025260     -3.445477 electrons x Angstroem
 Tr[quadrupol]     -7634.496866

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.316239 eV
 added-field ion interaction         64.793094 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15220E+00    rms(broyden)= 0.15220E+00
  rms(prec ) = 0.18384E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0900
  4.0994  4.0994  2.2555  2.2555  1.4715  1.2402  1.2402  1.0865  1.0865  1.1422
  0.7158  0.7158  0.7994  0.7994  0.7436  0.7436  0.5720  0.5720  0.5640  0.2957
  0.2785  0.1748  0.1545  0.0717  0.0717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       208.79984877
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440446.96685496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.55557717
  PAW double counting   =     32395.38646702   -32470.07759142
  entropy T*S    EENTRO =        -0.10991289
  eigenvalues    EBANDS =     -4751.90108167
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.84873383 eV

  energy without entropy =     -709.73882094  energy(sigma->0) =     -709.79377739


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




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


    POTLOK:  cpu time      0.4368: real time      0.4400
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     44.8453: real time     45.2659
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.5281: real time      1.5402
    MIXING:  cpu time      0.0242: real time      0.0244
    --------------------------------------------
      LOOP:  cpu time     46.8391: real time     47.2752

 eigenvalue-minimisations  :  5480
 total energy-change (2. order) : 0.4860833E-01  (-0.1927124E-02)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5277417 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.026656     -3.450169 electrons x Angstroem
 Tr[quadrupol]     -7635.619290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.317101 eV
 added-field ion interaction         64.881324 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13659E+00    rms(broyden)= 0.13659E+00
  rms(prec ) = 0.14439E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0995
  4.3184  4.3184  2.3658  2.3658  1.4553  1.4553  1.2483  1.2483  1.0165  1.0165
  0.8232  0.8232  0.7194  0.7194  0.7700  0.7700  0.6105  0.6105  0.5291  0.2980
  0.3165  0.3165  0.1745  0.1545  0.0717  0.0717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       208.88721751
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440455.32273294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.56240381
  PAW double counting   =     32394.41940287   -32469.10931856
  entropy T*S    EENTRO =        -0.16927040
  eigenvalues    EBANDS =     -4743.53264193
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.80012551 eV

  energy without entropy =     -709.63085510  energy(sigma->0) =     -709.71549030


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




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


    POTLOK:  cpu time      0.4339: real time      0.4370
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     42.9466: real time     43.3284
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.5244: real time      1.5379
    MIXING:  cpu time      0.0241: real time      0.0244
    --------------------------------------------
      LOOP:  cpu time     44.9339: real time     45.3327

 eigenvalue-minimisations  :  5160
 total energy-change (2. order) : 0.4199135E-01  (-0.3689774E-02)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5377153 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.017523     -3.419477 electrons x Angstroem
 Tr[quadrupol]     -7636.603154

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.311485 eV
 added-field ion interaction         64.304165 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10043E+00    rms(broyden)= 0.10043E+00
  rms(prec ) = 0.11121E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1483
  4.6134  4.6134  2.5849  2.5849  1.8181  1.8181  1.2369  1.2369  0.9593  0.9593
  0.9242  0.9242  0.7207  0.7207  0.7778  0.7778  0.6565  0.5954  0.5954  0.4191
  0.3480  0.3480  0.2986  0.1746  0.1545  0.0717  0.0717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       208.31567433
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440461.35150839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50335970
  PAW double counting   =     32394.22774683   -32468.91148002
  entropy T*S    EENTRO =        -0.14940312
  eigenvalues    EBANDS =     -4736.85733764
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.75813416 eV

  energy without entropy =     -709.60873103  energy(sigma->0) =     -709.68343260


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




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


    POTLOK:  cpu time      0.4377: real time      0.4404
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     45.4118: real time     45.8106
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.5363: real time      1.5486
    MIXING:  cpu time      0.0241: real time      0.0243
    --------------------------------------------
      LOOP:  cpu time     47.4154: real time     47.8295

 eigenvalue-minimisations  :  5544
 total energy-change (2. order) : 0.3509508E-01  (-0.3439235E-02)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5296001 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.010858     -3.397078 electrons x Angstroem
 Tr[quadrupol]     -7638.011267

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.307417 eV
 added-field ion interaction         63.882941 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67551E-01    rms(broyden)= 0.67550E-01
  rms(prec ) = 0.71734E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1544
  4.6177  4.6177  2.9173  2.9173  1.9657  1.2361  1.2361  1.3135  1.3135  0.9490
  0.9490  0.7693  0.7693  0.8497  0.8497  0.7594  0.7594  0.5750  0.5750  0.5402
  0.4370  0.2977  0.3178  0.3178  0.1746  0.1545  0.0717  0.0717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       207.89851792
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440470.39697312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.45684482
  PAW double counting   =     32395.28249604   -32469.95503167
  entropy T*S    EENTRO =        -0.17475999
  eigenvalues    EBANDS =     -4727.29894724
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.72303908 eV

  energy without entropy =     -709.54827909  energy(sigma->0) =     -709.63565909


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




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


    POTLOK:  cpu time      0.4573: real time      0.4609
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     42.2480: real time     42.6135
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.5262: real time      1.5394
    MIXING:  cpu time      0.0238: real time      0.0242
    --------------------------------------------
      LOOP:  cpu time     44.2609: real time     44.6437

 eigenvalue-minimisations  :  5104
 total energy-change (2. order) : 0.7607729E-02  (-0.1402412E-02)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5178458 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.007796     -3.386788 electrons x Angstroem
 Tr[quadrupol]     -7638.984215

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.305558 eV
 added-field ion interaction         63.689435 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99719E-01    rms(broyden)= 0.99718E-01
  rms(prec ) = 0.12147E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1502
  4.8722  4.8722  2.8474  2.8474  1.8012  1.8012  1.2397  1.2397  0.9501  0.9501
  0.8202  0.8202  0.9639  0.8922  0.8103  0.8103  0.6925  0.6270  0.6270  0.4852
  0.4852  0.4613  0.2984  0.3339  0.3339  0.1746  0.1545  0.0717  0.0717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       207.70687214
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440477.41870145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.47981223
  PAW double counting   =     32396.23120407   -32470.90096534
  entropy T*S    EENTRO =        -0.19965653
  eigenvalues    EBANDS =     -4720.07881062
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.71543135 eV

  energy without entropy =     -709.51577482  energy(sigma->0) =     -709.61560309


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




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


    POTLOK:  cpu time      0.4359: real time      0.4387
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     42.7073: real time     43.0785
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      1.5257: real time      1.5388
    MIXING:  cpu time      0.0261: real time      0.0262
    --------------------------------------------
      LOOP:  cpu time     44.7019: real time     45.0892

 eigenvalue-minimisations  :  5108
 total energy-change (2. order) : 0.1005884E-01  (-0.6354637E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5304171 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.001855     -3.366823 electrons x Angstroem
 Tr[quadrupol]     -7639.258236

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.301966 eV
 added-field ion interaction         63.313990 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62920E-01    rms(broyden)= 0.62920E-01
  rms(prec ) = 0.67351E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1644
  4.8838  4.8838  2.9453  2.9453  2.0815  1.2786  1.2786  1.1123  1.1123  1.1744
  1.1744  1.1170  0.9410  0.9410  0.6991  0.6991  0.7631  0.7631  0.6368  0.5377
  0.5377  0.5629  0.4399  0.2983  0.3266  0.3266  0.1746  0.1545  0.0717  0.0717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       207.33501877
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440478.74454979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.46106244
  PAW double counting   =     32395.08221862   -32469.74888130
  entropy T*S    EENTRO =        -0.17286081
  eigenvalues    EBANDS =     -4718.38219460
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.70537251 eV

  energy without entropy =     -709.53251170  energy(sigma->0) =     -709.61894210


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




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


    POTLOK:  cpu time      0.4353: real time      0.4384
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     43.0315: real time     43.4053
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.5338: real time      1.5460
    MIXING:  cpu time      0.0254: real time      0.0256
    --------------------------------------------
      LOOP:  cpu time     45.0318: real time     45.4212

 eigenvalue-minimisations  :  5208
 total energy-change (2. order) : 0.8278699E-02  (-0.6354336E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5275619 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.999431     -3.358678 electrons x Angstroem
 Tr[quadrupol]     -7639.956026

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.300506 eV
 added-field ion interaction         63.160814 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52736E-01    rms(broyden)= 0.52736E-01
  rms(prec ) = 0.59975E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1993
  5.3051  5.3051  2.8891  2.8891  2.1663  1.7160  1.7160  1.2209  1.2209  1.0595
  1.0595  1.1180  0.9254  0.9254  0.7124  0.7124  0.7692  0.7692  0.6575  0.6074
  0.6074  0.5479  0.4272  0.4272  0.2983  0.3266  0.3266  0.1746  0.1545  0.0717
  0.0717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       207.18330153
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440483.81648695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.47643119
  PAW double counting   =     32394.76665369   -32469.43299894
  entropy T*S    EENTRO =        -0.18081657
  eigenvalues    EBANDS =     -4713.15799192
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.69709381 eV

  energy without entropy =     -709.51627724  energy(sigma->0) =     -709.60668553


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




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


    POTLOK:  cpu time      0.4384: real time      0.4414
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     43.5042: real time     43.8976
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.5524: real time      1.5645
    MIXING:  cpu time      0.0247: real time      0.0250
    --------------------------------------------
      LOOP:  cpu time     45.5248: real time     45.9335

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1129424E-01  (-0.1070009E-02)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5354004 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.990532     -3.328770 electrons x Angstroem
 Tr[quadrupol]     -7641.080820

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.295179 eV
 added-field ion interaction         62.598398 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32882E-01    rms(broyden)= 0.32882E-01
  rms(prec ) = 0.40787E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1954
  5.2625  5.2625  2.9611  2.9611  2.2380  1.6292  1.6292  1.4320  1.2120  1.2120
  1.0233  1.0233  1.0311  1.0311  0.7396  0.7396  0.8048  0.8048  0.6819  0.6242
  0.6242  0.5201  0.5201  0.4323  0.4323  0.2983  0.3256  0.3256  0.1746  0.1545
  0.0717  0.0717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       206.62621331
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440491.39346245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.48154845
  PAW double counting   =     32393.54063865   -32468.20402484
  entropy T*S    EENTRO =        -0.15984062
  eigenvalues    EBANDS =     -4705.04168623
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.68579957 eV

  energy without entropy =     -709.52595895  energy(sigma->0) =     -709.60587926


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




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


    POTLOK:  cpu time      0.4360: real time      0.4390
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time     43.6111: real time     43.9978
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.5576: real time      1.5709
    MIXING:  cpu time      0.0263: real time      0.0265
    --------------------------------------------
      LOOP:  cpu time     45.6365: real time     46.0398

 eigenvalue-minimisations  :  5280
 total energy-change (2. order) : 0.8868947E-02  (-0.8362051E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5344466 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.983730     -3.305914 electrons x Angstroem
 Tr[quadrupol]     -7642.316346

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.291139 eV
 added-field ion interaction         62.168578 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51191E-01    rms(broyden)= 0.51191E-01
  rms(prec ) = 0.54798E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2097
  5.5729  5.5729  2.9392  2.9392  2.4490  2.4490  1.3749  1.3749  1.2152  1.2152
  0.9584  0.9584  0.9244  0.9244  0.8742  0.8742  0.7194  0.7194  0.7231  0.7231
  0.6615  0.5440  0.5440  0.4569  0.3924  0.3924  0.2983  0.3283  0.3283  0.1746
  0.1545  0.0717  0.0717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       206.20043300
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440499.47036534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.45857059
  PAW double counting   =     32393.42391407   -32468.08108673
  entropy T*S    EENTRO =        -0.16925606
  eigenvalues    EBANDS =     -4696.50395430
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.67693063 eV

  energy without entropy =     -709.50767456  energy(sigma->0) =     -709.59230259


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




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


    POTLOK:  cpu time      0.4349: real time      0.4383
    SETDIJ:  cpu time      0.0038: real time      0.0039
     EDDAV:  cpu time     42.1993: real time     42.5694
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.5446: real time      1.5567
    MIXING:  cpu time      0.0259: real time      0.0261
    --------------------------------------------
      LOOP:  cpu time     44.2101: real time     44.5959

 eigenvalue-minimisations  :  5060
 total energy-change (2. order) :-0.1313013E-04  (-0.6497313E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5447076 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.976011     -3.279972 electrons x Angstroem
 Tr[quadrupol]     -7643.122305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.286588 eV
 added-field ion interaction         61.680730 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56836E-01    rms(broyden)= 0.56835E-01
  rms(prec ) = 0.73486E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2321
  7.1758  3.5631  3.5631  2.6194  2.6194  2.4304  2.4304  1.2778  1.2778  1.1201
  1.1201  1.0401  1.0401  0.8758  0.8758  0.8396  0.7059  0.7059  0.7659  0.7659
  0.6970  0.5826  0.5826  0.5003  0.4369  0.4369  0.4212  0.2983  0.3261  0.3261
  0.0717  0.0717  0.1545  0.1746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       205.71713636
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440504.45188616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.43600066
  PAW double counting   =     32392.61950376   -32467.27327861
  entropy T*S    EENTRO =        -0.14489287
  eigenvalues    EBANDS =     -4691.04434105
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.67694376 eV

  energy without entropy =     -709.53205089  energy(sigma->0) =     -709.60449732


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




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


    POTLOK:  cpu time      0.4315: real time      0.4347
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     45.9753: real time     46.3808
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.5426: real time      1.5551
    MIXING:  cpu time      0.0264: real time      0.0268
    --------------------------------------------
      LOOP:  cpu time     47.9808: real time     48.4023

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) : 0.9338358E-02  (-0.3267566E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5394884 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.970402     -3.261124 electrons x Angstroem
 Tr[quadrupol]     -7644.552047

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.283303 eV
 added-field ion interaction         61.326297 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50966E-01    rms(broyden)= 0.50966E-01
  rms(prec ) = 0.58659E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3021
  9.5913  4.0699  4.0699  2.7634  2.7634  2.1790  1.6276  1.3097  1.3097  1.1955
  1.1955  1.0685  1.0685  0.9741  0.9741  0.7981  0.7981  0.7233  0.7233  0.7555
  0.6560  0.5953  0.5953  0.5262  0.5262  0.4708  0.4116  0.4116  0.2983  0.3263
  0.3263  0.0717  0.0717  0.1545  0.1746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       205.36598839
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440514.76810071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.46931730
  PAW double counting   =     32393.26581572   -32467.92297458
  entropy T*S    EENTRO =        -0.15784456
  eigenvalues    EBANDS =     -4680.38462112
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.66760540 eV

  energy without entropy =     -709.50976084  energy(sigma->0) =     -709.58868312


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




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


    POTLOK:  cpu time      0.4292: real time      0.4324
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time     43.5550: real time     43.9383
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.5355: real time      1.5475
    MIXING:  cpu time      0.0271: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time     45.5556: real time     45.9545

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.6935299E-02  (-0.3616913E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5406572 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.959953     -3.226008 electrons x Angstroem
 Tr[quadrupol]     -7646.440816

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.277235 eV
 added-field ion interaction         60.665930 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47834E-01    rms(broyden)= 0.47834E-01
  rms(prec ) = 0.58388E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3058
  9.9951  4.0914  4.0914  2.7461  2.7461  1.9472  1.9472  1.4790  1.4790  1.2093
  1.2093  0.9797  0.9797  0.9213  0.9213  0.8828  0.8828  0.7310  0.7310  0.7299
  0.6837  0.6837  0.6335  0.5321  0.5321  0.5329  0.4368  0.4254  0.4254  0.2983
  0.3262  0.3262  0.0717  0.0717  0.1545  0.1746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.71168918
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440527.47768021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.46869551
  PAW double counting   =     32392.63847134   -32467.29368470
  entropy T*S    EENTRO =        -0.15358423
  eigenvalues    EBANDS =     -4667.01939114
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.66067010 eV

  energy without entropy =     -709.50708587  energy(sigma->0) =     -709.58387798


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




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


    POTLOK:  cpu time      0.4338: real time      0.4370
    SETDIJ:  cpu time      0.0037: real time      0.0038
     EDDAV:  cpu time     43.3768: real time     43.7563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      1.5375: real time      1.5499
    MIXING:  cpu time      0.0272: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time     45.3800: real time     45.7753

 eigenvalue-minimisations  :  5216
 total energy-change (2. order) : 0.2263036E-02  (-0.1686155E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5423650 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.956084     -3.213005 electrons x Angstroem
 Tr[quadrupol]     -7647.248690

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275005 eV
 added-field ion interaction         60.421395 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47715E-01    rms(broyden)= 0.47715E-01
  rms(prec ) = 0.63990E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3075
 10.2459  4.1570  4.1570  2.6910  2.6910  1.8775  1.8775  1.6652  1.6652  1.2256
  1.2256  0.9673  0.9673  0.9847  0.9847  0.8970  0.8970  0.7062  0.7062  0.7470
  0.7470  0.7502  0.6758  0.5391  0.5391  0.5319  0.5319  0.4753  0.4145  0.4145
  0.2983  0.3262  0.3262  0.0717  0.0717  0.1545  0.1746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.46938481
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440532.93058447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.47007646
  PAW double counting   =     32393.45235371   -32468.10813243
  entropy T*S    EENTRO =        -0.14687200
  eigenvalues    EBANDS =     -4661.32944729
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65840706 eV

  energy without entropy =     -709.51153506  energy(sigma->0) =     -709.58497106


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




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


    POTLOK:  cpu time      0.4331: real time      0.4362
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     48.0717: real time     48.4985
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.5189: real time      1.5313
    MIXING:  cpu time      0.0277: real time      0.0279
    --------------------------------------------
      LOOP:  cpu time     50.0575: real time     50.5001

 eigenvalue-minimisations  :  5840
 total energy-change (2. order) : 0.6414187E-02  (-0.3745566E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5402379 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.950891     -3.195556 electrons x Angstroem
 Tr[quadrupol]     -7648.864538

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.272026 eV
 added-field ion interaction         60.093263 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41011E-01    rms(broyden)= 0.41011E-01
  rms(prec ) = 0.55976E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3449
 10.8641  4.3261  4.3261  2.6587  2.6587  2.0313  2.0313  1.7388  1.7388  1.2615
  1.2615  1.0676  1.0676  1.0777  1.0777  0.9267  0.9267  0.7936  0.7936  0.7158
  0.7158  0.7932  0.6208  0.6208  0.6106  0.6106  0.5363  0.5363  0.4576  0.4187
  0.4187  0.2983  0.3262  0.3262  0.0717  0.0717  0.1545  0.1746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.14423170
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440543.82608631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.47190698
  PAW double counting   =     32395.50728927   -32470.16383953
  entropy T*S    EENTRO =        -0.14956398
  eigenvalues    EBANDS =     -4650.10074516
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65199288 eV

  energy without entropy =     -709.50242890  energy(sigma->0) =     -709.57721089


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




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


    POTLOK:  cpu time      0.4399: real time      0.4429
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     44.6682: real time     45.0615
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      1.5315: real time      1.5443
    MIXING:  cpu time      0.0282: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time     46.6726: real time     47.0821

 eigenvalue-minimisations  :  5400
 total energy-change (2. order) : 0.6668532E-02  (-0.5796509E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5332951 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.944289     -3.173367 electrons x Angstroem
 Tr[quadrupol]     -7651.116305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.268261 eV
 added-field ion interaction         59.675996 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27324E-01    rms(broyden)= 0.27323E-01
  rms(prec ) = 0.32638E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3466
 10.9499  4.2709  4.2709  2.7137  2.7137  2.2651  2.2651  1.7302  1.7302  1.2860
  1.2860  1.1409  1.1409  1.0823  1.0823  0.9148  0.9148  0.8066  0.8066  0.7250
  0.7250  0.7316  0.7316  0.6617  0.6617  0.5405  0.5405  0.5538  0.5538  0.4621
  0.4186  0.4186  0.2983  0.3262  0.3262  0.0717  0.0717  0.1545  0.1746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       203.73072941
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440559.02127934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.48689528
  PAW double counting   =     32396.81369925   -32471.47297728
  entropy T*S    EENTRO =        -0.16329210
  eigenvalues    EBANDS =     -4634.48391371
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64532434 eV

  energy without entropy =     -709.48203224  energy(sigma->0) =     -709.56367829


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




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


    POTLOK:  cpu time      0.4302: real time      0.4329
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     44.3573: real time     44.7429
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      1.5170: real time      1.5296
    MIXING:  cpu time      0.0279: real time      0.0288
    --------------------------------------------
      LOOP:  cpu time     46.3394: real time     46.7413

 eigenvalue-minimisations  :  5152
 total energy-change (2. order) : 0.2235899E-02  (-0.2607003E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5355276 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.937657     -3.151079 electrons x Angstroem
 Tr[quadrupol]     -7652.678074

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.264506 eV
 added-field ion interaction         59.256864 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37751E-01    rms(broyden)= 0.37751E-01
  rms(prec ) = 0.45178E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3613
 11.1053  4.2931  4.2931  2.6910  2.6910  2.4807  2.4807  1.8769  1.8769  1.3525
  1.3525  1.1720  1.1720  1.0294  1.0294  0.9122  0.9122  0.8420  0.8420  0.8314
  0.7762  0.7762  0.7087  0.7087  0.6854  0.5916  0.5916  0.5456  0.5456  0.5649
  0.4609  0.4187  0.4187  0.2983  0.3262  0.3262  0.0717  0.0717  0.1545  0.1746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       203.31535253
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440568.76368579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.47289012
  PAW double counting   =     32397.53515048   -32472.19347830
  entropy T*S    EENTRO =        -0.15846986
  eigenvalues    EBANDS =     -4624.31566178
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64308844 eV

  energy without entropy =     -709.48461858  energy(sigma->0) =     -709.56385351


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




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


    POTLOK:  cpu time      0.4288: real time      0.4316
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     42.7982: real time     43.1778
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      1.5308: real time      1.5431
    MIXING:  cpu time      0.0509: real time      0.0513
    --------------------------------------------
      LOOP:  cpu time     44.8156: real time     45.2106

 eigenvalue-minimisations  :  5112
 total energy-change (2. order) : 0.8918379E-03  (-0.2479874E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5364511 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.930306     -3.126378 electrons x Angstroem
 Tr[quadrupol]     -7654.759918

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.260375 eV
 added-field ion interaction         58.792358 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53393E-01    rms(broyden)= 0.53393E-01
  rms(prec ) = 0.62817E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4281
 11.4955  4.2673  4.2673  3.3240  3.3240  3.2962  2.5006  2.1383  2.1383  1.4022
  1.4022  1.2191  1.2191  1.0312  1.0312  0.9540  0.9540  0.8639  0.8639  0.7164
  0.7164  0.7996  0.7996  0.7966  0.7966  0.6361  0.6361  0.5428  0.5428  0.5768
  0.5768  0.4613  0.4187  0.4187  0.2983  0.3262  0.3262  0.0717  0.0717  0.1545
  0.1746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       202.85497694
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440582.16578909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.48409425
  PAW double counting   =     32398.96469920   -32473.62665790
  entropy T*S    EENTRO =        -0.15338343
  eigenvalues    EBANDS =     -4610.46495073
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64219661 eV

  energy without entropy =     -709.48881317  energy(sigma->0) =     -709.56550489


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




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


    POTLOK:  cpu time      0.4233: real time      0.4266
    SETDIJ:  cpu time      0.0087: real time      0.0088
     EDDAV:  cpu time     41.3086: real time     41.6750
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.5329: real time      1.5453
    MIXING:  cpu time      0.0299: real time      0.0301
    --------------------------------------------
      LOOP:  cpu time     43.3047: real time     43.6869

 eigenvalue-minimisations  :  4960
 total energy-change (2. order) : 0.7596055E-02  (-0.3472821E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5297916 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.916712     -3.080694 electrons x Angstroem
 Tr[quadrupol]     -7658.998056

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252822 eV
 added-field ion interaction         57.933256 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41131E-01    rms(broyden)= 0.41131E-01
  rms(prec ) = 0.43717E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4598
 12.0657  5.7735  4.2545  4.2545  3.0192  3.0192  2.2979  1.9775  1.9775  1.4483
  1.4483  1.2337  1.2337  1.0445  1.0445  1.0073  1.0073  0.9360  0.8400  0.8400
  0.7207  0.7207  0.7573  0.7573  0.7583  0.6423  0.6423  0.6036  0.5839  0.5839
  0.5472  0.5472  0.4618  0.4187  0.4187  0.2983  0.3262  0.3262  0.0717  0.0717
  0.1545  0.1746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       202.00342852
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440608.82472259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.49350168
  PAW double counting   =     32399.54356898   -32474.20723611
  entropy T*S    EENTRO =        -0.16820000
  eigenvalues    EBANDS =     -4582.93975517
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.63460055 eV

  energy without entropy =     -709.46640055  energy(sigma->0) =     -709.55050055


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




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


    POTLOK:  cpu time      0.4194: real time      0.4228
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     42.0191: real time     42.3931
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      1.5365: real time      1.5490
    MIXING:  cpu time      0.0302: real time      0.0304
    --------------------------------------------
      LOOP:  cpu time     44.0136: real time     44.4038

 eigenvalue-minimisations  :  5016
 total energy-change (2. order) : 0.2063075E-02  (-0.2205887E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5382544 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.907877     -3.051002 electrons x Angstroem
 Tr[quadrupol]     -7661.068743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247972 eV
 added-field ion interaction         57.374887 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55061E-01    rms(broyden)= 0.55061E-01
  rms(prec ) = 0.67611E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4910
 12.5794  6.6100  4.2292  4.2292  3.0952  3.0952  2.0630  2.0630  2.0772  1.5593
  1.5593  1.2518  1.2518  1.0634  1.0634  1.0767  1.0767  0.9858  0.8634  0.8634
  0.8577  0.7174  0.7174  0.7389  0.7389  0.6753  0.6753  0.6731  0.6731  0.5448
  0.5448  0.5896  0.5896  0.4616  0.4187  0.4187  0.2983  0.3262  0.3262  0.0717
  0.0717  0.1545  0.1746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       201.44990932
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440620.92298892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.47385544
  PAW double counting   =     32400.39994021   -32475.06132348
  entropy T*S    EENTRO =        -0.14814231
  eigenvalues    EBANDS =     -4570.28860189
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.63253748 eV

  energy without entropy =     -709.48439517  energy(sigma->0) =     -709.55846632


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




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


    POTLOK:  cpu time      0.4213: real time      0.4245
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     42.0186: real time     42.3881
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      1.5420: real time      1.5544
    MIXING:  cpu time      0.0309: real time      0.0311
    --------------------------------------------
      LOOP:  cpu time     44.0198: real time     44.4051

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) : 0.3749407E-02  (-0.6391604E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5346188 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.904438     -3.039445 electrons x Angstroem
 Tr[quadrupol]     -7662.871485

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246097 eV
 added-field ion interaction         57.157558 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47003E-01    rms(broyden)= 0.47003E-01
  rms(prec ) = 0.54078E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5359
 14.6924  6.9276  3.8369  3.8369  3.3957  3.3957  2.2384  2.2384  1.7620  1.7620
  1.5425  1.2471  1.2471  1.2065  1.2065  1.0477  1.0477  0.9430  0.9430  0.8833
  0.8833  0.7189  0.7189  0.7976  0.7976  0.7345  0.7345  0.6196  0.6196  0.5450
  0.5450  0.5973  0.5730  0.5730  0.4616  0.4187  0.4187  0.2983  0.3262  0.3262
  0.0717  0.0717  0.1545  0.1746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       201.23445617
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440631.80742418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.47444773
  PAW double counting   =     32400.07928244   -32474.74006501
  entropy T*S    EENTRO =        -0.15638860
  eigenvalues    EBANDS =     -4559.17791077
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.62878807 eV

  energy without entropy =     -709.47239947  energy(sigma->0) =     -709.55059377


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




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


    POTLOK:  cpu time      0.4250: real time      0.4287
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     47.3046: real time     47.7264
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.5362: real time      1.5494
    MIXING:  cpu time      0.0321: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     49.3053: real time     49.7444

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) : 0.5744983E-02  (-0.2927844E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5297654 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.899574     -3.023099 electrons x Angstroem
 Tr[quadrupol]     -7665.342779

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243457 eV
 added-field ion interaction         56.850159 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21286E-01    rms(broyden)= 0.21285E-01
  rms(prec ) = 0.23002E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5319
 11.9157  7.9679  3.9081  3.9081  2.6526  2.6526  2.0633  2.0633  2.1070  2.1070
  1.9304  1.2950  1.2950  1.0565  1.0565  0.9436  0.9436  0.9655  0.6773  0.6773
  0.0720  0.0720  0.1623  0.1623  0.7557  0.7557  0.6320  0.6320  0.7160  0.7160
  0.5169  0.5169  0.3367  0.3367  0.3928  0.3928  0.3313  0.5643  0.5643  0.4618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.92969616
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440646.10765473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.47076430
  PAW double counting   =     32398.23400371   -32472.89167373
  entropy T*S    EENTRO =        -0.16901465
  eigenvalues    EBANDS =     -4544.55397832
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.62304309 eV

  energy without entropy =     -709.45402844  energy(sigma->0) =     -709.53853576


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




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


    POTLOK:  cpu time      0.4226: real time      0.4253
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.9038: real time     47.3258
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.5353: real time      1.5475
    MIXING:  cpu time      0.0311: real time      0.0314
    --------------------------------------------
      LOOP:  cpu time     48.8997: real time     49.3369

 eigenvalue-minimisations  :  5800
 total energy-change (2. order) : 0.2211731E-02  (-0.3284943E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5315440 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.896880     -3.014045 electrons x Angstroem
 Tr[quadrupol]     -7666.921789

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242001 eV
 added-field ion interaction         56.679896 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18550E-01    rms(broyden)= 0.18550E-01
  rms(prec ) = 0.23469E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5818
 12.8058  8.5248  4.0241  4.0241  2.9867  2.9867  2.4566  2.1609  2.1609  1.8774
  1.8774  1.2731  1.2731  1.0132  1.0132  1.1614  1.0117  1.0117  0.0719  0.0719
  0.8598  0.6737  0.6737  0.7404  0.7404  0.1593  0.1676  0.6405  0.6405  0.5274
  0.5274  0.3339  0.3339  0.3237  0.4035  0.4035  0.6759  0.6759  0.5529  0.5529
  0.4610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.76089022
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440654.70589516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50810916
  PAW double counting   =     32398.18848896   -32472.84841485
  entropy T*S    EENTRO =        -0.16279152
  eigenvalues    EBANDS =     -4535.82603231
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.62083135 eV

  energy without entropy =     -709.45803983  energy(sigma->0) =     -709.53943559


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




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


    POTLOK:  cpu time      0.4259: real time      0.4291
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     42.4160: real time     42.7953
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.5331: real time      1.5455
    MIXING:  cpu time      0.0311: real time      0.0314
    --------------------------------------------
      LOOP:  cpu time     44.4106: real time     44.8059

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1609225E-02  (-0.2600705E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5330728 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.893502     -3.002695 electrons x Angstroem
 Tr[quadrupol]     -7669.383909

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240181 eV
 added-field ion interaction         56.466459 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19515E-01    rms(broyden)= 0.19515E-01
  rms(prec ) = 0.25847E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6386
 14.4396  9.1330  4.1630  4.1630  3.2017  3.2017  2.4936  2.2053  2.2053  1.7658
  1.7658  1.5344  1.3304  1.3304  1.0132  1.0132  0.9384  0.9384  0.0722  0.0722
  0.7949  0.7949  0.6783  0.6783  0.1616  0.1616  0.7743  0.7743  0.7367  0.5253
  0.5253  0.6276  0.6276  0.3342  0.3342  0.3245  0.4035  0.4035  0.5506  0.5506
  0.4616  0.6162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.54927173
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440668.11988240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50317937
  PAW double counting   =     32397.38328263   -32472.04313540
  entropy T*S    EENTRO =        -0.16103427
  eigenvalues    EBANDS =     -4522.19571794
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61922213 eV

  energy without entropy =     -709.45818786  energy(sigma->0) =     -709.53870500


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




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


    POTLOK:  cpu time      0.4177: real time      0.4209
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     42.9190: real time     43.3080
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5450: real time      1.5580
    MIXING:  cpu time      0.0318: real time      0.0321
    --------------------------------------------
      LOOP:  cpu time     44.9194: real time     45.3250

 eigenvalue-minimisations  :  5168
 total energy-change (2. order) : 0.1425892E-02  (-0.1004030E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5329275 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.891378     -2.995554 electrons x Angstroem
 Tr[quadrupol]     -7671.845373

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239040 eV
 added-field ion interaction         56.332183 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21888E-01    rms(broyden)= 0.21888E-01
  rms(prec ) = 0.26853E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6559
 15.1196  9.1958  4.4397  4.4397  3.1545  3.1545  2.2848  2.2848  2.3752  1.7946
  1.7946  1.7127  1.3306  1.3306  1.0173  1.0173  0.9148  0.9148  0.9196  0.9196
  0.0726  0.0726  0.8343  0.6783  0.6783  0.1514  0.1712  0.6891  0.6891  0.6321
  0.6321  0.5353  0.5353  0.3356  0.3356  0.3245  0.3987  0.3987  0.6669  0.6669
  0.5655  0.5655  0.4613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.41613664
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440681.21580375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.49372114
  PAW double counting   =     32396.69239427   -32471.35090642
  entropy T*S    EENTRO =        -0.16210321
  eigenvalues    EBANDS =     -4508.95604905
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61779624 eV

  energy without entropy =     -709.45569303  energy(sigma->0) =     -709.53674463


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




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


    POTLOK:  cpu time      0.4177: real time      0.4207
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     43.6177: real time     44.0026
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5468: real time      1.5591
    MIXING:  cpu time      0.0325: real time      0.0327
    --------------------------------------------
      LOOP:  cpu time     45.6214: real time     46.0219

 eigenvalue-minimisations  :  5232
 total energy-change (2. order) : 0.1237787E-03  (-0.2402870E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5267503 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892606     -2.999684 electrons x Angstroem
 Tr[quadrupol]     -7674.529340

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239700 eV
 added-field ion interaction         56.409837 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42011E-01    rms(broyden)= 0.42011E-01
  rms(prec ) = 0.46786E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6801
 15.9910  9.5718  4.5103  4.5103  3.3237  3.3237  2.2757  2.2757  2.2124  1.9139
  1.9139  1.7757  1.3267  1.3267  1.0127  1.0127  1.0153  1.0153  0.9401  0.9401
  0.0720  0.0720  0.1479  0.1699  0.6818  0.6818  0.8050  0.6927  0.6927  0.3426
  0.3426  0.3324  0.3877  0.3877  0.5329  0.5329  0.6500  0.6500  0.6890  0.6890
  0.5525  0.5525  0.4614  0.6167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.49313133
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440694.71119981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.48606552
  PAW double counting   =     32394.94412514   -32469.59985688
  entropy T*S    EENTRO =        -0.17987625
  eigenvalues    EBANDS =     -4495.51487566
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61767246 eV

  energy without entropy =     -709.43779621  energy(sigma->0) =     -709.52773433


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




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


    POTLOK:  cpu time      0.4163: real time      0.4214
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     42.3895: real time     42.7726
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.5369: real time      1.5491
    MIXING:  cpu time      0.0333: real time      0.0335
    --------------------------------------------
      LOOP:  cpu time     44.3822: real time     44.7829

 eigenvalue-minimisations  :  5104
 total energy-change (2. order) : 0.1659310E-02  (-0.7278432E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5277538 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.893219     -3.001743 electrons x Angstroem
 Tr[quadrupol]     -7676.560709

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240029 eV
 added-field ion interaction         56.448568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31887E-01    rms(broyden)= 0.31887E-01
  rms(prec ) = 0.35531E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6663
 14.5440  9.2028  4.2260  4.2260  3.4823  3.4823  2.3674  2.3674  1.7194  1.7194
  1.5047  1.2779  1.2779  1.0989  1.0989  0.9097  0.9097  0.0692  0.0692  0.7585
  0.7585  0.1527  0.1824  0.7701  0.7176  0.7176  0.6222  0.6222  0.5566  0.5566
  0.3475  0.3475  0.3276  0.3638  0.3638  0.6091  0.6091  0.6443  0.5713  0.4994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.53153260
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440704.51077676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.47809072
  PAW double counting   =     32394.80167663   -32469.45774245
  entropy T*S    EENTRO =        -0.17658097
  eigenvalues    EBANDS =     -4485.74702707
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61601315 eV

  energy without entropy =     -709.43943218  energy(sigma->0) =     -709.52772267


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




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


    POTLOK:  cpu time      0.4179: real time      0.4211
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     42.8855: real time     43.2824
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5400: real time      1.5524
    MIXING:  cpu time      0.0311: real time      0.0313
    --------------------------------------------
      LOOP:  cpu time     44.8810: real time     45.2938

 eigenvalue-minimisations  :  5000
 total energy-change (2. order) : 0.1691694E-02  (-0.3855465E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5290896 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892768     -3.000226 electrons x Angstroem
 Tr[quadrupol]     -7678.493308

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239787 eV
 added-field ion interaction         56.420039 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22277E-01    rms(broyden)= 0.22277E-01
  rms(prec ) = 0.23866E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6886
 14.5813  9.9223  4.0943  4.0943  3.7771  3.7771  2.4295  2.4295  1.7355  1.7355
  1.8034  1.3781  1.3781  1.1065  1.1065  0.8915  0.8915  0.0693  0.0693  0.7573
  0.7573  0.1508  0.1887  0.7722  0.7722  0.7641  0.7641  0.6341  0.6341  0.3534
  0.3534  0.3267  0.3573  0.3573  0.5413  0.5413  0.6108  0.6108  0.6518  0.5632
  0.4995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.50324655
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440714.10721359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.48129363
  PAW double counting   =     32394.90562100   -32469.56248472
  entropy T*S    EENTRO =        -0.17220146
  eigenvalues    EBANDS =     -4476.12739701
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61432145 eV

  energy without entropy =     -709.44212000  energy(sigma->0) =     -709.52822072


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




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


    POTLOK:  cpu time      0.4169: real time      0.4201
    SETDIJ:  cpu time      0.0093: real time      0.0094
     EDDAV:  cpu time     45.6502: real time     46.0598
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5429: real time      1.5554
    MIXING:  cpu time      0.0324: real time      0.0326
    --------------------------------------------
      LOOP:  cpu time     47.6525: real time     48.0780

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) : 0.6530256E-03  (-0.4998108E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5266568 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894501     -3.006052 electrons x Angstroem
 Tr[quadrupol]     -7680.497116

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240719 eV
 added-field ion interaction         56.529587 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27032E-01    rms(broyden)= 0.27032E-01
  rms(prec ) = 0.30888E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7109
 14.5551 10.2256  4.5324  4.5324  3.8280  3.8280  2.4782  2.4782  1.9385  1.7447
  1.7447  1.4048  1.4048  1.1450  1.1450  0.9041  0.9041  0.9146  0.9146  0.7503
  0.7503  0.8446  0.0692  0.0692  0.7382  0.7382  0.1509  0.6147  0.6147  0.1884
  0.3508  0.3508  0.3304  0.3647  0.3647  0.5410  0.5410  0.5674  0.5674  0.5072
  0.5744  0.6454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.61186226
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440723.10014970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.48346378
  PAW double counting   =     32395.31315533   -32469.96999801
  entropy T*S    EENTRO =        -0.17683886
  eigenvalues    EBANDS =     -4467.23997737
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61366843 eV

  energy without entropy =     -709.43682957  energy(sigma->0) =     -709.52524900


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




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


    POTLOK:  cpu time      0.4174: real time      0.4212
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     43.7058: real time     44.1022
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5419: real time      1.5550
    MIXING:  cpu time      0.0310: real time      0.0312
    --------------------------------------------
      LOOP:  cpu time     45.7021: real time     46.1157

 eigenvalue-minimisations  :  5148
 total energy-change (2. order) : 0.1257881E-02  (-0.9906972E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5282111 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.896837     -3.013902 electrons x Angstroem
 Tr[quadrupol]     -7682.564046

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.241978 eV
 added-field ion interaction         56.677221 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10280E-01    rms(broyden)= 0.10280E-01
  rms(prec ) = 0.11703E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7214
 15.1107 10.4915  4.6761  4.6761  3.7513  3.7513  2.5284  2.5284  1.8073  1.8073
  1.6368  1.4881  1.4881  1.1178  1.1178  1.0596  1.0596  0.0692  0.0692  0.8966
  0.8966  0.7534  0.7534  0.1483  0.8108  0.8108  0.7647  0.7647  0.1924  0.6048
  0.6048  0.3490  0.3490  0.3307  0.3569  0.3569  0.5461  0.5461  0.6227  0.6227
  0.6521  0.5579  0.4928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.75823765
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440731.44013042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.48430403
  PAW double counting   =     32395.87626945   -32470.53307144
  entropy T*S    EENTRO =        -0.17227515
  eigenvalues    EBANDS =     -4459.05055882
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61241055 eV

  energy without entropy =     -709.44013539  energy(sigma->0) =     -709.52627297


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




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


    POTLOK:  cpu time      0.4146: real time      0.4174
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time     41.6398: real time     42.0233
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5495: real time      1.5621
    MIXING:  cpu time      0.0317: real time      0.0319
    --------------------------------------------
      LOOP:  cpu time     43.6439: real time     44.0429

 eigenvalue-minimisations  :  5008
 total energy-change (2. order) : 0.1079881E-03  (-0.1834327E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5293687 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.897098     -3.014778 electrons x Angstroem
 Tr[quadrupol]     -7683.687209

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242118 eV
 added-field ion interaction         56.693690 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97050E-02    rms(broyden)= 0.97049E-02
  rms(prec ) = 0.10542E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7467
 15.1267 10.5925  4.9693  4.9693  3.9971  3.9971  2.5373  2.5373  1.9186  1.9186
  1.7225  1.7225  1.4854  1.4854  1.1220  1.1220  1.0255  0.8849  0.8849  0.0690
  0.0690  0.7605  0.7605  0.1450  0.1873  0.8061  0.8061  0.3611  0.3611  0.3420
  0.3420  0.3354  0.6230  0.6230  0.5393  0.5393  0.7159  0.7159  0.4919  0.6102
  0.6102  0.5782  0.7222  0.7222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.77456577
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440735.79870968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.48407683
  PAW double counting   =     32395.75882171   -32470.41532244
  entropy T*S    EENTRO =        -0.16973528
  eigenvalues    EBANDS =     -4454.71081362
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61230256 eV

  energy without entropy =     -709.44256728  energy(sigma->0) =     -709.52743492


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




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


    POTLOK:  cpu time      0.4153: real time      0.4184
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     43.7803: real time     44.1911
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5555: real time      1.5681
    MIXING:  cpu time      0.0339: real time      0.0342
    --------------------------------------------
      LOOP:  cpu time     45.7903: real time     46.2172

 eigenvalue-minimisations  :  5244
 total energy-change (2. order) : 0.2544839E-03  (-0.4543250E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5294409 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.898704     -3.020175 electrons x Angstroem
 Tr[quadrupol]     -7685.722716

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242986 eV
 added-field ion interaction         56.795174 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59867E-02    rms(broyden)= 0.59866E-02
  rms(prec ) = 0.76765E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5117
 11.0519  6.2694  4.6576  4.6576  2.4146  2.0731  2.0731  1.9557  1.9557  1.9187
  1.5417  1.5417  1.3232  1.3232  1.0551  1.0551  0.0459  0.0930  0.1916  0.1916
  0.9926  0.9508  0.9508  0.6786  0.6786  0.8843  0.7933  0.7933  0.4392  0.4392
  0.3490  0.3490  0.6999  0.6999  0.6273  0.5925  0.5925  0.5450  0.5450  0.4795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.87518189
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440743.42326568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.49176984
  PAW double counting   =     32395.97588891   -32470.63382438
  entropy T*S    EENTRO =        -0.16783974
  eigenvalues    EBANDS =     -4447.19477307
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61204808 eV

  energy without entropy =     -709.44420833  energy(sigma->0) =     -709.52812821


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




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


    POTLOK:  cpu time      0.4169: real time      0.4197
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     41.5360: real time     41.9136
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5408: real time      1.5544
    MIXING:  cpu time      0.0299: real time      0.0302
    --------------------------------------------
      LOOP:  cpu time     43.5294: real time     43.9237

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) :-0.5356077E-04  (-0.2130343E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5278848 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.900044     -3.024680 electrons x Angstroem
 Tr[quadrupol]     -7686.810836

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243711 eV
 added-field ion interaction         56.879903 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21562E-02    rms(broyden)= 0.21562E-02
  rms(prec ) = 0.35444E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5051
 10.9060  6.5729  4.6701  4.6701  2.4432  2.2022  2.2022  2.0856  2.0856  1.7829
  1.7829  1.3791  1.2744  1.2744  1.0458  1.0458  1.0579  1.0579  0.0491  0.0926
  0.1956  0.1956  0.6789  0.6789  0.8018  0.8018  0.7891  0.7891  0.7983  0.7983
  0.4475  0.4475  0.3366  0.3366  0.5624  0.5624  0.5900  0.5900  0.6138  0.5339
  0.4798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.95918599
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440747.24890425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.49747649
  PAW double counting   =     32395.91960775   -32470.57813477
  entropy T*S    EENTRO =        -0.17113869
  eigenvalues    EBANDS =     -4443.45500831
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61210164 eV

  energy without entropy =     -709.44096294  energy(sigma->0) =     -709.52653229


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




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


    POTLOK:  cpu time      0.4143: real time      0.4175
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     39.9231: real time     40.2828
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5506: real time      1.5633
    MIXING:  cpu time      0.0309: real time      0.0311
    --------------------------------------------
      LOOP:  cpu time     41.9242: real time     42.3000

 eigenvalue-minimisations  :  4716
 total energy-change (2. order) :-0.9768369E-04  (-0.5517628E-05)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5281989 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.900093     -3.024842 electrons x Angstroem
 Tr[quadrupol]     -7687.835499

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243738 eV
 added-field ion interaction         56.882944 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25718E-02    rms(broyden)= 0.25718E-02
  rms(prec ) = 0.34501E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5867
 12.8191  7.5681  4.6288  4.6288  2.7988  2.2707  2.2707  2.1152  2.1152  1.8222
  1.8222  1.4110  1.2962  1.2962  1.0500  1.0500  1.1522  1.1522  0.0407  0.0924
  0.1919  0.1919  0.9023  0.9023  0.9263  0.9263  0.6723  0.6723  0.7814  0.7814
  0.4332  0.4332  0.3560  0.3560  0.6819  0.6819  0.6211  0.5908  0.5908  0.5343
  0.5343  0.4796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.96220112
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440750.16458362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.49984047
  PAW double counting   =     32395.69705462   -32470.35523241
  entropy T*S    EENTRO =        -0.17080772
  eigenvalues    EBANDS =     -4440.54548594
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61219932 eV

  energy without entropy =     -709.44139161  energy(sigma->0) =     -709.52679546


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




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


    POTLOK:  cpu time      0.4125: real time      0.4159
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     39.2469: real time     39.6219
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5338: real time      1.5464
    MIXING:  cpu time      0.0318: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time     41.2310: real time     41.6222

 eigenvalue-minimisations  :  4600
 total energy-change (2. order) :-0.1459609E-04  (-0.1019951E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5289133 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.899160     -3.021708 electrons x Angstroem
 Tr[quadrupol]     -7690.000480

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243233 eV
 added-field ion interaction         56.824007 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60276E-02    rms(broyden)= 0.60276E-02
  rms(prec ) = 0.68828E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6396
 14.0489  8.0691  4.6484  4.6484  3.3528  2.2141  2.2141  2.1257  2.1257  1.9401
  1.9401  1.4634  1.4634  1.3144  1.3144  1.2409  1.0048  1.0048  1.0581  1.0581
  0.0378  0.0900  0.1926  0.1926  0.8935  0.8935  0.6694  0.6694  0.7851  0.7851
  0.4263  0.4263  0.3583  0.3583  0.7018  0.7018  0.7405  0.6210  0.5877  0.5877
  0.5322  0.5322  0.4695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.90376896
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440757.11322251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50424818
  PAW double counting   =     32395.58914633   -32470.24712933
  entropy T*S    EENTRO =        -0.16911613
  eigenvalues    EBANDS =     -4433.54472357
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61221392 eV

  energy without entropy =     -709.44309779  energy(sigma->0) =     -709.52765585


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




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


    POTLOK:  cpu time      0.4126: real time      0.4155
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     39.0335: real time     39.3847
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5481: real time      1.5605
    MIXING:  cpu time      0.0328: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     41.0330: real time     41.3997

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.6081018E-04  (-0.1196010E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5290484 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.896972     -3.014353 electrons x Angstroem
 Tr[quadrupol]     -7691.599402

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242050 eV
 added-field ion interaction         56.685702 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36414E-02    rms(broyden)= 0.36414E-02
  rms(prec ) = 0.46146E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6632
 14.3473  8.2289  4.7810  4.7810  3.5657  2.3435  2.3435  2.2621  1.9791  1.9791
  1.8152  1.8152  1.7586  1.3182  1.3182  1.3337  1.0394  1.0394  0.0318  0.0908
  1.0566  1.0566  0.1933  0.1933  0.9278  0.8286  0.8286  0.6644  0.6644  0.7626
  0.7626  0.4267  0.4267  0.3602  0.3602  0.7710  0.6958  0.6958  0.6423  0.5852
  0.5852  0.5225  0.5225  0.4748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.76664593
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440761.63950980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50570196
  PAW double counting   =     32395.45236045   -32470.11041731
  entropy T*S    EENTRO =        -0.16879383
  eigenvalues    EBANDS =     -4428.88295466
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61215311 eV

  energy without entropy =     -709.44335928  energy(sigma->0) =     -709.52775619


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




--------------------------------------- Iteration      1(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4104: real time      0.4133
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     41.3762: real time     41.7546
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.5403: real time      1.5536
    MIXING:  cpu time      0.0322: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     43.3646: real time     43.7594

 eigenvalue-minimisations  :  4936
 total energy-change (2. order) :-0.4637090E-04  (-0.1087667E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5304350 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.893392     -3.002325 electrons x Angstroem
 Tr[quadrupol]     -7692.929123

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240122 eV
 added-field ion interaction         56.459502 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90285E-02    rms(broyden)= 0.90285E-02
  rms(prec ) = 0.12382E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6641
 13.1915  8.4088  5.0829  3.6950  3.6950  2.2733  2.2733  1.9163  1.9163  1.6041
  1.6041  1.5298  1.5298  1.3608  0.0019  1.1855  1.1317  1.1317  0.0697  0.1193
  0.9136  0.9136  0.3241  0.3241  0.3910  0.3910  0.7924  0.7924  0.8389  0.8389
  0.7179  0.7179  0.4382  0.6497  0.6497  0.7256  0.5688  0.5688  0.6441  0.6441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.54237389
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440764.83265047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50864739
  PAW double counting   =     32395.40278874   -32470.06120548
  entropy T*S    EENTRO =        -0.16500034
  eigenvalues    EBANDS =     -4425.47196736
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61219948 eV

  energy without entropy =     -709.44719913  energy(sigma->0) =     -709.52969931


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




--------------------------------------- Iteration      1(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4098: real time      0.4126
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     41.4740: real time     41.8410
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.5428: real time      1.5564
    MIXING:  cpu time      0.0302: real time      0.0304
    --------------------------------------------
      LOOP:  cpu time     43.4619: real time     43.8456

 eigenvalue-minimisations  :  5008
 total energy-change (2. order) : 0.2780691E-04  (-0.6243965E-05)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5304320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.890592     -2.992913 electrons x Angstroem
 Tr[quadrupol]     -7693.766081

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238619 eV
 added-field ion interaction         56.282506 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99144E-02    rms(broyden)= 0.99144E-02
  rms(prec ) = 0.13294E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7342
 13.8467  8.5669  7.0892  3.8100  3.8100  2.3219  2.3219  1.8642  1.8642  1.7793
  1.7793  1.5956  1.5956  1.3475  1.2996  0.0027  0.0685  0.1146  1.0277  1.0277
  0.8742  0.8742  0.9764  0.9764  0.3193  0.3193  0.3954  0.3954  0.8289  0.8289
  0.7033  0.7033  0.4449  0.6878  0.6878  0.7614  0.7614  0.5730  0.5730  0.6430
  0.6430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.36688092
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440767.18722151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51125757
  PAW double counting   =     32395.47265265   -32470.13108072
  entropy T*S    EENTRO =        -0.16485155
  eigenvalues    EBANDS =     -4422.94462318
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61217167 eV

  energy without entropy =     -709.44732012  energy(sigma->0) =     -709.52974589


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




--------------------------------------- Iteration      1(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4063: real time      0.4101
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     42.3332: real time     42.7129
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5310: real time      1.5503
    MIXING:  cpu time      0.0315: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time     44.3088: real time     44.7120

 eigenvalue-minimisations  :  5064
 total energy-change (2. order) : 0.3370427E-04  (-0.2243526E-05)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5305477 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.888145     -2.984689 electrons x Angstroem
 Tr[quadrupol]     -7694.149744

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237310 eV
 added-field ion interaction         56.127864 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10217E-01    rms(broyden)= 0.10217E-01
  rms(prec ) = 0.13758E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7780
 14.5009  9.0993  8.1163  3.9470  3.9470  2.3875  2.3875  1.9441  1.9441  1.5696
  1.5696  1.6815  1.6815  1.3350  1.3350  1.2077  1.2077  0.0023  0.0687  0.1141
  0.8840  0.8840  0.3166  0.3166  0.3937  0.3937  1.0231  0.7994  0.7994  0.8908
  0.8908  0.4499  0.6734  0.6734  0.7253  0.7253  0.5501  0.5729  0.6050  0.6787
  0.6787  0.7050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.21354867
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440768.39024116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51146593
  PAW double counting   =     32395.51101585   -32470.16946915
  entropy T*S    EENTRO =        -0.16456416
  eigenvalues    EBANDS =     -4421.58870810
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61213797 eV

  energy without entropy =     -709.44757381  energy(sigma->0) =     -709.52985589


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




--------------------------------------- Iteration      1(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4049: real time      0.4076
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time     38.9345: real time     39.2837
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5423: real time      1.5552
    MIXING:  cpu time      0.0308: real time      0.0310
    --------------------------------------------
      LOOP:  cpu time     40.9216: real time     41.2867

 eigenvalue-minimisations  :  4552
 total energy-change (2. order) :-0.1656701E-04  (-0.2019801E-05)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5304852 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.885961     -2.977351 electrons x Angstroem
 Tr[quadrupol]     -7694.526549

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.236144 eV
 added-field ion interaction         55.989858 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10559E-01    rms(broyden)= 0.10559E-01
  rms(prec ) = 0.14018E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8277
 15.8419 10.1493  8.1366  3.9526  3.9526  2.3883  2.3883  2.1006  2.1006  1.6012
  1.6012  1.6470  1.6470  1.3775  1.3775  1.2631  1.2631  0.0002  0.0699  0.1140
  0.8924  0.8924  1.0939  0.3144  0.3144  0.4010  0.4010  0.8867  0.8867  0.7905
  0.7905  0.6932  0.6932  0.6906  0.6906  0.4578  0.5094  0.7737  0.7737  0.8001
  0.5796  0.6389  0.6543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.07670864
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440769.36492979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51211503
  PAW double counting   =     32395.63427455   -32470.29267355
  entropy T*S    EENTRO =        -0.16462738
  eigenvalues    EBANDS =     -4420.47783618
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61215453 eV

  energy without entropy =     -709.44752715  energy(sigma->0) =     -709.52984084


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




--------------------------------------- Iteration      1(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4084: real time      0.4114
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     36.6960: real time     37.0283
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5288: real time      1.5434
    MIXING:  cpu time      0.0326: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     38.6717: real time     39.0219

 eigenvalue-minimisations  :  4208
 total energy-change (2. order) : 0.5611085E-04  (-0.9680234E-06)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5301740 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884007     -2.970783 electrons x Angstroem
 Tr[quadrupol]     -7694.749783

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.235103 eV
 added-field ion interaction         55.866359 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90766E-02    rms(broyden)= 0.90766E-02
  rms(prec ) = 0.11970E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8826
 17.4743 10.7686  8.1302  3.9751  3.9751  2.7509  2.2319  2.2319  2.1073  1.6097
  1.6097  1.7983  1.6386  1.6386  1.4199  1.4199  0.0037  1.2459  0.0692  0.1082
  1.1146  1.1146  0.8817  0.8817  0.3187  0.3187  0.3965  0.3965  0.8751  0.8751
  0.7928  0.7928  0.6971  0.6971  0.6882  0.6882  0.4935  0.4935  0.7724  0.7724
  0.5714  0.7115  0.6414  0.6414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.95424988
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440769.80799203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51213984
  PAW double counting   =     32395.71439732   -32470.37266878
  entropy T*S    EENTRO =        -0.16548469
  eigenvalues    EBANDS =     -4419.91155412
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61209842 eV

  energy without entropy =     -709.44661374  energy(sigma->0) =     -709.52935608


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




--------------------------------------- Iteration      1(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4045: real time      0.4072
    SETDIJ:  cpu time      0.0073: real time      0.0074
     EDDAV:  cpu time     40.7410: real time     41.1187
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.5634: real time      1.5761
    MIXING:  cpu time      0.0327: real time      0.0332
    --------------------------------------------
      LOOP:  cpu time     42.7498: real time     43.1434

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.6566633E-04  (-0.3228634E-05)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5297045 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.880079     -2.957584 electrons x Angstroem
 Tr[quadrupol]     -7695.179793

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233019 eV
 added-field ion interaction         55.618145 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66074E-02    rms(broyden)= 0.66074E-02
  rms(prec ) = 0.86932E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9013
 15.0107 11.3531  7.2852  5.2248  3.5235  2.3399  2.3399  1.8999  1.8999  1.6421
  1.5502  1.5502  1.4665  1.3262  1.3262  0.0185  0.0845  0.0845  1.0652  1.0652
  0.7913  0.7913  0.9603  0.9603  0.3513  0.3513  0.4157  0.4157  0.9873  0.5607
  0.5607  0.8607  0.8607  0.8328  0.8328  0.7020  0.7020  0.8015  0.6578  0.6004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.70812069
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440770.40898364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51290870
  PAW double counting   =     32395.94238750   -32470.60075779
  entropy T*S    EENTRO =        -0.16667725
  eigenvalues    EBANDS =     -4419.06384512
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61203276 eV

  energy without entropy =     -709.44535550  energy(sigma->0) =     -709.52869413


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




--------------------------------------- Iteration      1(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4135: real time      0.4163
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     40.3581: real time     40.7267
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5561: real time      1.5697
    MIXING:  cpu time      0.0307: real time      0.0311
    --------------------------------------------
      LOOP:  cpu time     42.3646: real time     42.7500

 eigenvalue-minimisations  :  4792
 total energy-change (2. order) : 0.5973794E-04  (-0.4471349E-05)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5295526 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875390     -2.941826 electrons x Angstroem
 Tr[quadrupol]     -7695.700914

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230542 eV
 added-field ion interaction         55.321799 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48556E-02    rms(broyden)= 0.48556E-02
  rms(prec ) = 0.65435E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0288
 17.2112 12.7464  8.1394  6.5242  3.5352  2.3470  2.3470  1.9677  1.9677  1.7348
  1.5537  1.5537  1.2927  1.2927  1.5249  0.0211  0.0742  0.1052  1.2158  1.2158
  0.8213  0.8213  0.9283  0.9283  0.9509  0.9509  0.3221  0.3955  0.3955  0.4010
  0.5604  0.5604  0.8861  0.8861  0.8015  0.8015  0.7187  0.7187  0.6996  0.6996
  0.5625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.41425093
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440770.62052426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51346326
  PAW double counting   =     32396.15122193   -32470.80977538
  entropy T*S    EENTRO =        -0.16728166
  eigenvalues    EBANDS =     -4418.55814199
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61197302 eV

  energy without entropy =     -709.44469136  energy(sigma->0) =     -709.52833219


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




--------------------------------------- Iteration      1(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4140: real time      0.4168
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     37.5804: real time     37.9201
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5411: real time      1.5538
    MIXING:  cpu time      0.0306: real time      0.0308
    --------------------------------------------
      LOOP:  cpu time     39.5720: real time     39.9275

 eigenvalue-minimisations  :  4360
 total energy-change (2. order) : 0.6652751E-04  (-0.1637168E-05)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5293865 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.872517     -2.932172 electrons x Angstroem
 Tr[quadrupol]     -7696.046825

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.229032 eV
 added-field ion interaction         55.140259 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37783E-02    rms(broyden)= 0.37783E-02
  rms(prec ) = 0.51815E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1215
 20.4150 13.3226  8.7781  6.5588  3.5438  2.3527  2.3527  1.9342  1.9342  1.8718
  1.5764  1.5764  1.5759  1.5223  1.3075  1.3075  0.0215  0.0758  0.1040  1.0060
  1.0060  0.8068  0.8068  0.2897  0.3767  0.3767  1.0672  0.9782  0.9782  0.5651
  0.5651  0.4990  0.8180  0.8180  0.8917  0.8917  0.6904  0.6904  0.7974  0.7974
  0.6286  0.6286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.23422124
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440770.80527205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51425368
  PAW double counting   =     32396.23024694   -32470.88900931
  entropy T*S    EENTRO =        -0.16772215
  eigenvalues    EBANDS =     -4418.19343900
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61190649 eV

  energy without entropy =     -709.44418434  energy(sigma->0) =     -709.52804542


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




--------------------------------------- Iteration      1(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4160: real time      0.4191
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     33.9207: real time     34.2383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5470: real time      1.5602
    MIXING:  cpu time      0.0322: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     35.9219: real time     36.2562

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.9201863E-04  (-0.9008295E-06)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5291386 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869651     -2.922540 electrons x Angstroem
 Tr[quadrupol]     -7696.308043

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227530 eV
 added-field ion interaction         54.959137 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22938E-02    rms(broyden)= 0.22938E-02
  rms(prec ) = 0.32035E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2262
 24.7661 13.2737  9.2115  6.5366  3.6395  2.5363  2.2956  2.2956  1.9562  1.9562
  1.6829  1.5221  1.5221  1.5181  1.3010  1.3010  0.0222  0.0858  0.0858  1.2342
  0.8227  0.8227  1.0361  1.0361  0.3286  0.3903  0.3903  0.4101  0.9727  0.9727
  0.5685  0.5685  0.8822  0.8822  0.6912  0.6912  0.8600  0.8600  0.9078  0.6417
  0.6417  0.8026  0.8026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.05460151
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.00027221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51349668
  PAW double counting   =     32396.25021343   -32470.90901144
  entropy T*S    EENTRO =        -0.16842763
  eigenvalues    EBANDS =     -4417.81722897
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61181447 eV

  energy without entropy =     -709.44338684  energy(sigma->0) =     -709.52760066


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




--------------------------------------- Iteration      1(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4151: real time      0.4178
    SETDIJ:  cpu time      0.0065: real time      0.0066
     EDDAV:  cpu time     32.5449: real time     32.8368
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5382: real time      1.5507
    MIXING:  cpu time      0.0319: real time      0.0321
    --------------------------------------------
      LOOP:  cpu time     34.5374: real time     34.8447

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.6558106E-04  (-0.5096165E-06)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5289367 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.867583     -2.915592 electrons x Angstroem
 Tr[quadrupol]     -7696.482578

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226449 eV
 added-field ion interaction         54.828472 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12094E-02    rms(broyden)= 0.12094E-02
  rms(prec ) = 0.17368E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3171
 27.1530 15.0965  9.6037  6.5406  3.6464  2.4654  2.3092  2.3092  1.9809  1.9809
  2.0280  1.5680  1.5680  1.5111  1.2847  1.2847  1.3691  0.0339  0.0905  0.0706
  1.1346  1.1346  0.8314  0.8314  0.9863  0.9863  0.3309  0.3928  0.3928  0.4157
  0.9294  0.9294  0.5748  0.5748  0.8443  0.8443  0.6937  0.6937  0.8608  0.8608
  0.6284  0.6284  0.7802  0.7802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.92501769
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.25691256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51293611
  PAW double counting   =     32396.29079143   -32470.94964932
  entropy T*S    EENTRO =        -0.16896955
  eigenvalues    EBANDS =     -4417.42977684
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61174889 eV

  energy without entropy =     -709.44277934  energy(sigma->0) =     -709.52726411


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




--------------------------------------- Iteration      1(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4157: real time      0.4184
    SETDIJ:  cpu time      0.0079: real time      0.0080
     EDDAV:  cpu time     31.3337: real time     31.6310
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5398: real time      1.5521
    MIXING:  cpu time      0.0308: real time      0.0311
    --------------------------------------------
      LOOP:  cpu time     33.3288: real time     33.6412

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.4960207E-04  (-0.4000196E-06)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5288651 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.865842     -2.909739 electrons x Angstroem
 Tr[quadrupol]     -7696.584729

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.225541 eV
 added-field ion interaction         54.718404 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84032E-03    rms(broyden)= 0.84032E-03
  rms(prec ) = 0.11890E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3484
 28.2895 13.1262  9.6282  3.8215  3.1180  2.5596  2.1705  2.1705  1.8051  1.8051
  0.0334  0.0659  0.0907  1.4934  1.4934  1.5090  1.5090  1.4417  1.2809  1.2809
  1.2451  0.8774  0.8774  0.9939  0.9939  0.4068  0.4498  0.4409  0.6148  0.6148
  0.8637  0.8637  0.7583  0.7583  0.8240  0.8240  0.8414  0.6459  0.6459  0.7027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.81585745
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.17082761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51286325
  PAW double counting   =     32396.37943554   -32471.03838707
  entropy T*S    EENTRO =        -0.16919096
  eigenvalues    EBANDS =     -4417.40626404
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61169929 eV

  energy without entropy =     -709.44250833  energy(sigma->0) =     -709.52710381


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




--------------------------------------- Iteration      1(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4166: real time      0.4195
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     32.4586: real time     32.7508
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5400: real time      1.5592
    MIXING:  cpu time      0.0312: real time      0.0314
    --------------------------------------------
      LOOP:  cpu time     34.4523: real time     34.7669

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) : 0.4556612E-04  (-0.4976229E-06)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287708 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863901     -2.903218 electrons x Angstroem
 Tr[quadrupol]     -7696.736157

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.224531 eV
 added-field ion interaction         54.595769 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51158E-03    rms(broyden)= 0.51157E-03
  rms(prec ) = 0.68203E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3477
 28.7200 13.1660  9.4749  4.1069  3.2016  2.6349  2.1800  2.1800  1.9516  1.9516
  0.0418  0.0624  0.0902  1.6361  1.5584  1.5584  1.4115  1.3775  1.3032  1.3032
  1.1927  1.1927  0.9275  0.9275  0.3942  0.4421  0.4478  0.9012  0.9012  0.6257
  0.6257  0.9208  0.8139  0.8139  0.7609  0.7609  0.8461  0.8461  0.6517  0.6517
  0.7024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.69423271
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.36193550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51266025
  PAW double counting   =     32396.45006106   -32471.10911227
  entropy T*S    EENTRO =        -0.16941928
  eigenvalues    EBANDS =     -4417.09295484
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61165372 eV

  energy without entropy =     -709.44223445  energy(sigma->0) =     -709.52694408


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




--------------------------------------- Iteration      1(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4142: real time      0.4175
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     31.2525: real time     31.5281
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5547: real time      1.5676
    MIXING:  cpu time      0.0296: real time      0.0301
    --------------------------------------------
      LOOP:  cpu time     33.2566: real time     33.5489

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.2521963E-04  (-0.2155607E-06)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5286931 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.862673     -2.899090 electrons x Angstroem
 Tr[quadrupol]     -7696.802585

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.223893 eV
 added-field ion interaction         54.518144 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31483E-03    rms(broyden)= 0.31483E-03
  rms(prec ) = 0.37986E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3579
 28.9128 13.4357  9.3796  4.9722  3.2541  2.8296  2.2056  2.0457  2.0457  1.9103
  1.9103  0.0462  0.0571  0.0898  1.5139  1.5139  1.4824  1.4824  1.2764  1.2764
  1.3156  1.1994  1.1994  0.9125  0.9125  0.8931  0.8931  0.4023  0.4343  0.4828
  0.7098  0.7098  0.6123  0.6123  0.7938  0.7938  0.8728  0.8266  0.8266  0.6571
  0.6571  0.6756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.61724570
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.38343858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51243616
  PAW double counting   =     32396.49213165   -32471.15123265
  entropy T*S    EENTRO =        -0.16962016
  eigenvalues    EBANDS =     -4416.99396479
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61162850 eV

  energy without entropy =     -709.44200835  energy(sigma->0) =     -709.52681843


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




--------------------------------------- Iteration      1(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4080: real time      0.4106
    SETDIJ:  cpu time      0.0093: real time      0.0094
     EDDAV:  cpu time     31.2766: real time     31.5645
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5420: real time      1.5542
    MIXING:  cpu time      0.0319: real time      0.0321
    --------------------------------------------
      LOOP:  cpu time     33.2686: real time     33.5716

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.1934415E-05  (-0.1288933E-06)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287296 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.862008     -2.896855 electrons x Angstroem
 Tr[quadrupol]     -7696.843319

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.223548 eV
 added-field ion interaction         54.476125 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25934E-03    rms(broyden)= 0.25934E-03
  rms(prec ) = 0.33662E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3717
 29.3158 13.5568  9.3791  5.5747  3.3764  2.9417  2.1479  2.1479  2.1948  1.7004
  1.7004  1.8043  1.8043  0.0428  0.0666  0.0844  1.4766  1.4766  1.4776  1.3638
  1.2586  1.2586  0.9558  0.9558  1.0803  1.0803  0.4083  0.4369  0.4369  0.8362
  0.8362  0.7371  0.7371  0.6200  0.6200  0.9072  0.8243  0.8243  0.7656  0.7656
  0.6681  0.6681  0.6700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.57557118
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.34461509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51235502
  PAW double counting   =     32396.53704582   -32471.19615226
  entropy T*S    EENTRO =        -0.16953982
  eigenvalues    EBANDS =     -4416.99110557
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61162657 eV

  energy without entropy =     -709.44208675  energy(sigma->0) =     -709.52685666


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




--------------------------------------- Iteration      1(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4135: real time      0.4167
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     30.5141: real time     30.7900
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5325: real time      1.5449
    MIXING:  cpu time      0.0319: real time      0.0321
    --------------------------------------------
      LOOP:  cpu time     32.4981: real time     32.7899

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.2135051E-04  (-0.1046950E-06)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287185 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.860966     -2.893354 electrons x Angstroem
 Tr[quadrupol]     -7696.899692

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.223008 eV
 added-field ion interaction         54.410283 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18818E-03    rms(broyden)= 0.18818E-03
  rms(prec ) = 0.24057E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4423
 30.7595 13.6579  9.4595  7.2006  3.6558  3.0840  2.4270  2.1754  2.1754  1.8370
  1.8370  1.9491  0.0436  0.0653  0.0827  1.6689  1.4998  1.4998  1.5240  1.2968
  1.2968  1.1905  1.1905  1.1189  1.1189  0.9407  0.9407  0.4130  0.4365  0.4365
  0.8888  0.8888  0.7350  0.7350  0.6199  0.6199  0.8123  0.8123  0.8550  0.7567
  0.7567  0.6643  0.6643  0.6688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.51026942
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.36171337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51245735
  PAW double counting   =     32396.62107976   -32471.28016975
  entropy T*S    EENTRO =        -0.16964211
  eigenvalues    EBANDS =     -4416.90870066
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61160522 eV

  energy without entropy =     -709.44196311  energy(sigma->0) =     -709.52678416


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




--------------------------------------- Iteration      1(  76)  ---------------------------------------


    POTLOK:  cpu time      0.4147: real time      0.4178
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time     29.4339: real time     29.7013
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5326: real time      1.5452
    MIXING:  cpu time      0.0325: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time     31.4236: real time     31.7071

 eigenvalue-minimisations  :  3052
 total energy-change (2. order) : 0.1130690E-04  (-0.8341648E-07)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287538 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.860149     -2.890609 electrons x Angstroem
 Tr[quadrupol]     -7696.957489

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222585 eV
 added-field ion interaction         54.358663 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27501E-03    rms(broyden)= 0.27501E-03
  rms(prec ) = 0.32971E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5581
 31.2093 11.5412  9.7628  7.8714  3.8003  3.0062  2.4265  2.1294  2.1294  2.0078
  1.6299  1.6299  1.6990  0.0364  0.0642  0.1072  1.3750  1.3750  1.4108  1.4108
  0.3788  1.0470  1.0470  0.4778  0.8361  0.8361  0.8837  0.8837  0.9932  0.9440
  0.9440  0.7033  0.7033  0.6186  0.6186  0.6489  0.8042  0.8042  0.7642  0.7642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.45907227
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.43288181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51265101
  PAW double counting   =     32396.66799117   -32471.32711776
  entropy T*S    EENTRO =        -0.16955132
  eigenvalues    EBANDS =     -4416.78657162
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61159391 eV

  energy without entropy =     -709.44204259  energy(sigma->0) =     -709.52681825


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




--------------------------------------- Iteration      1(  77)  ---------------------------------------


    POTLOK:  cpu time      0.4236: real time      0.4265
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     29.4119: real time     29.6823
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      1.5551: real time      1.5676
    MIXING:  cpu time      0.0294: real time      0.0298
    --------------------------------------------
      LOOP:  cpu time     31.4267: real time     31.7130

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.8635689E-05  (-0.3630336E-07)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287669 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859749     -2.889265 electrons x Angstroem
 Tr[quadrupol]     -7696.982861

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222378 eV
 added-field ion interaction         54.333383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23831E-03    rms(broyden)= 0.23831E-03
  rms(prec ) = 0.31964E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6003
 31.4380 12.1524  9.5151  9.1987  4.0467  3.2697  2.4667  2.2706  2.2706  2.0251
  1.8621  1.6837  1.6837  0.0319  0.0679  0.1087  1.3138  1.3138  1.4631  1.3648
  1.2593  1.2593  0.4083  0.9750  0.9750  0.4851  0.8124  0.8124  0.8070  0.8070
  0.6448  0.6448  0.6329  0.8306  0.8306  0.8919  0.8919  0.7645  0.7645  0.7989
  0.7683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.43399920
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.47879948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51253541
  PAW double counting   =     32396.65840365   -32471.31753275
  entropy T*S    EENTRO =        -0.16950408
  eigenvalues    EBANDS =     -4416.71550138
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61158528 eV

  energy without entropy =     -709.44208120  energy(sigma->0) =     -709.52683324


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




--------------------------------------- Iteration      1(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4236: real time      0.4264
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     29.3805: real time     29.6534
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      1.5511: real time      1.5642
    MIXING:  cpu time      0.0305: real time      0.0308
    --------------------------------------------
      LOOP:  cpu time     31.3937: real time     31.6829

 eigenvalue-minimisations  :  3020
 total energy-change (2. order) : 0.9040872E-05  (-0.5139695E-07)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287826 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859266     -2.887640 electrons x Angstroem
 Tr[quadrupol]     -7696.997636

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222128 eV
 added-field ion interaction         54.302830 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27510E-03    rms(broyden)= 0.27510E-03
  rms(prec ) = 0.37457E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6400
 32.0859 13.0030  9.8471  9.4228  4.5141  3.6132  2.8676  2.4771  2.0229  2.0229
  1.9726  1.6141  1.6141  1.3845  1.3845  0.0366  0.0657  0.1063  1.4911  1.3735
  1.2445  1.2445  1.0464  1.0464  0.8653  0.8653  0.4151  0.8709  0.8709  0.4822
  0.7074  0.7074  0.9336  0.8337  0.8337  0.6025  0.6670  0.6670  0.7637  0.7637
  0.8005  0.7288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.40369646
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.45554743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51255181
  PAW double counting   =     32396.63656474   -32471.29565883
  entropy T*S    EENTRO =        -0.16946688
  eigenvalues    EBANDS =     -4416.70853027
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61157623 eV

  energy without entropy =     -709.44210936  energy(sigma->0) =     -709.52684280


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




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time      0.4250: real time      0.4282
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     27.8398: real time     28.0875
       DOS:  cpu time      0.0055: real time      0.0056
    CHARGE:  cpu time      1.5288: real time      1.5479
    MIXING:  cpu time      0.0296: real time      0.0298
    --------------------------------------------
      LOOP:  cpu time     29.8343: real time     30.1047

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.5401263E-05  (-0.3551059E-07)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287941 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859020     -2.886815 electrons x Angstroem
 Tr[quadrupol]     -7697.005179

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222001 eV
 added-field ion interaction         54.287308 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33403E-03    rms(broyden)= 0.33403E-03
  rms(prec ) = 0.45173E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6507
 32.0855 13.7277  9.8437  9.8437  5.0032  3.6927  2.9146  2.5245  2.0759  2.0759
  1.9648  1.6035  1.6035  0.0371  0.0667  0.1066  1.5456  1.2029  1.2029  1.3579
  1.3579  1.3784  1.2414  1.2414  0.9053  0.9053  0.4124  0.7580  0.7580  0.8595
  0.8595  0.5054  0.9310  0.6167  0.6167  0.8447  0.8447  0.6461  0.7990  0.7518
  0.7518  0.7588  0.7588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.38830155
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.44913205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51259965
  PAW double counting   =     32396.62493255   -32471.28401930
  entropy T*S    EENTRO =        -0.16942939
  eigenvalues    EBANDS =     -4416.69963800
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61157083 eV

  energy without entropy =     -709.44214144  energy(sigma->0) =     -709.52685614


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      0.4260: real time      0.4295
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     27.9745: real time     28.2204
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      1.5349: real time      1.5543
    MIXING:  cpu time      0.0333: real time      0.0335
    --------------------------------------------
      LOOP:  cpu time     29.9749: real time     30.2439

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.3290828E-05  (-0.1836497E-07)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287952 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858846     -2.886228 electrons x Angstroem
 Tr[quadrupol]     -7697.006143

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221911 eV
 added-field ion interaction         54.276272 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32111E-03    rms(broyden)= 0.32111E-03
  rms(prec ) = 0.43737E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7067
 32.0927 15.7356 10.0667 10.0667  5.7894  3.7097  2.8056  2.5665  2.2727  2.2727
  1.9751  1.6122  1.6122  0.0364  0.0667  0.1066  1.6555  1.3386  1.3386  1.5150
  1.3926  1.3021  1.3021  0.4132  0.9535  0.9535  0.5113  0.8644  0.8644  0.9980
  0.9980  0.7663  0.7663  0.9020  0.9020  0.6303  0.6303  0.6345  0.7581  0.7581
  0.8538  0.8044  0.7502  0.7502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.37735520
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.43498349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51258058
  PAW double counting   =     32396.60793963   -32471.26703415
  entropy T*S    EENTRO =        -0.16942695
  eigenvalues    EBANDS =     -4416.70281250
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61156754 eV

  energy without entropy =     -709.44214059  energy(sigma->0) =     -709.52685407


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4257: real time      0.4289
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     27.7653: real time     28.0161
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      1.5256: real time      1.5449
    MIXING:  cpu time      0.0311: real time      0.0315
    --------------------------------------------
      LOOP:  cpu time     29.7559: real time     30.0297

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.6597955E-05  (-0.2220147E-07)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287627 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858585     -2.885351 electrons x Angstroem
 Tr[quadrupol]     -7697.015699

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221776 eV
 added-field ion interaction         54.259776 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16310E-03    rms(broyden)= 0.16310E-03
  rms(prec ) = 0.23206E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5258
 26.0627 14.6878  8.8968  5.3836  5.3836  3.5163  2.7254  2.3365  2.0726  2.0726
  1.9087  0.0493  0.0493  0.1165  1.5255  1.5255  1.6266  1.5580  1.2630  1.2630
  1.3382  1.2359  1.2359  0.4054  0.4676  1.0890  0.9697  0.9697  0.8621  0.8621
  0.5852  0.9144  0.8651  0.8651  0.7298  0.7298  0.6550  0.7576  0.7576  0.7152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.36099448
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.45994832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51261740
  PAW double counting   =     32396.59795682   -32471.25705859
  entropy T*S    EENTRO =        -0.16950029
  eigenvalues    EBANDS =     -4416.66143660
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61156094 eV

  energy without entropy =     -709.44206065  energy(sigma->0) =     -709.52681080


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4262: real time      0.4291
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     27.3753: real time     27.6183
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      1.5382: real time      1.5571
    MIXING:  cpu time      0.0296: real time      0.0298
    --------------------------------------------
      LOOP:  cpu time     29.3757: real time     29.6408

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.3086228E-05  (-0.1007779E-07)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287410 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858473     -2.884975 electrons x Angstroem
 Tr[quadrupol]     -7697.016324

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221718 eV
 added-field ion interaction         54.252714 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86826E-04    rms(broyden)= 0.86825E-04
  rms(prec ) = 0.12739E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5294
 26.0656 15.4256  8.7986  5.5503  5.5503  3.6141  2.7417  2.3870  2.1181  2.1181
  1.8985  1.5410  1.5410  0.0478  0.0478  0.1178  1.6199  1.6199  1.5934  1.4049
  1.4049  0.3938  1.1117  1.1117  0.9149  0.9149  1.1282  1.1282  0.4683  0.9415
  0.9415  0.7204  0.7204  0.8724  0.8724  0.5988  0.6437  0.7354  0.7354  0.7721
  0.7721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.35398975
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.45538192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51266975
  PAW double counting   =     32396.60553282   -32471.26464061
  entropy T*S    EENTRO =        -0.16954483
  eigenvalues    EBANDS =     -4416.65899697
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61155786 eV

  energy without entropy =     -709.44201303  energy(sigma->0) =     -709.52678544


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      0.4217: real time      0.4253
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     27.1808: real time     27.4181
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      1.5303: real time      1.5490
    MIXING:  cpu time      0.0300: real time      0.0302
    --------------------------------------------
      LOOP:  cpu time     29.1698: real time     29.4296

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.1080451E-05  (-0.1052637E-07)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287273 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858450     -2.884897 electrons x Angstroem
 Tr[quadrupol]     -7697.021318

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221706 eV
 added-field ion interaction         54.251246 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52631E-04    rms(broyden)= 0.52631E-04
  rms(prec ) = 0.84348E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5263
 26.1623 15.7315  8.8971  5.7477  5.7477  3.8671  2.6952  2.5718  2.1125  2.1125
  0.0455  0.0455  0.1200  1.8702  1.5709  1.5709  1.3357  1.3357  1.5618  1.5618
  1.5286  1.3384  1.3384  0.3959  1.0370  1.0370  1.0902  1.0902  0.4654  0.8812
  0.8812  0.7817  0.7817  0.8658  0.8658  0.5959  0.8719  0.6483  0.7131  0.7131
  0.7610  0.7610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.35253419
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.46959988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51267685
  PAW double counting   =     32396.61123859   -32471.27034855
  entropy T*S    EENTRO =        -0.16956302
  eigenvalues    EBANDS =     -4416.64331128
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61155894 eV

  energy without entropy =     -709.44199592  energy(sigma->0) =     -709.52677743


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4236: real time      0.4266
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     28.2131: real time     28.6412
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.5340: real time      1.5535
    MIXING:  cpu time      0.0307: real time      0.0309
    --------------------------------------------
      LOOP:  cpu time     30.2077: real time     30.6587

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) :-0.1698150E-05  (-0.7375193E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287186 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858469     -2.884964 electrons x Angstroem
 Tr[quadrupol]     -7697.022031

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221716 eV
 added-field ion interaction         54.252498 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33783E-04    rms(broyden)= 0.33782E-04
  rms(prec ) = 0.62142E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5755
 26.4110 16.6210  8.4075  6.4926  6.3554  4.3007  3.0846  2.7125  2.1407  2.1407
  2.1271  0.0459  0.0459  0.1161  1.8370  1.3665  1.3665  1.6420  1.6420  1.6036
  1.4406  1.4406  0.3966  1.0665  1.0665  0.8857  0.8857  1.1313  1.1313  1.1221
  0.4688  0.9960  0.7558  0.7558  0.8664  0.8664  0.8241  0.8241  0.6179  0.6322
  0.6625  0.7246  0.7246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.35377627
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.45844741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51264561
  PAW double counting   =     32396.61657056   -32471.27567738
  entropy T*S    EENTRO =        -0.16958675
  eigenvalues    EBANDS =     -4416.65565569
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61156064 eV

  energy without entropy =     -709.44197389  energy(sigma->0) =     -709.52676726


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4191: real time      0.4220
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     27.4355: real time     27.6720
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5399: real time      1.5601
    MIXING:  cpu time      0.0322: real time      0.0324
    --------------------------------------------
      LOOP:  cpu time     29.4332: real time     29.6930

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) :-0.1381792E-05  (-0.7594244E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287055 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858488     -2.885027 electrons x Angstroem
 Tr[quadrupol]     -7697.031270

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221726 eV
 added-field ion interaction         54.253681 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87346E-04    rms(broyden)= 0.87346E-04
  rms(prec ) = 0.12124E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5907
 26.4089 16.7471  8.4111  8.4111  6.1683  4.3584  3.1225  2.7751  2.1433  2.1433
  2.0238  1.9300  0.0449  0.0449  0.1163  1.7787  1.2532  1.2532  1.6051  1.6051
  1.4937  1.4937  1.1566  1.1566  1.1833  1.1833  0.3969  0.9097  0.9097  0.4546
  1.1233  0.7570  0.7570  0.9907  0.8836  0.8836  0.6067  0.8514  0.8514  0.6405
  0.7021  0.7021  0.7786  0.7786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.35494960
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.48108428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51256827
  PAW double counting   =     32396.61953636   -32471.27864342
  entropy T*S    EENTRO =        -0.16962200
  eigenvalues    EBANDS =     -4416.63408069
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61156202 eV

  energy without entropy =     -709.44194002  energy(sigma->0) =     -709.52675102


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4187: real time      0.4214
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     27.9504: real time     28.1949
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      1.5416: real time      1.5542
    MIXING:  cpu time      0.0329: real time      0.0331
    --------------------------------------------
      LOOP:  cpu time     29.9517: real time     30.2119

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) :-0.3706024E-05  (-0.4254183E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287008 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858577     -2.885326 electrons x Angstroem
 Tr[quadrupol]     -7697.035703

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221772 eV
 added-field ion interaction         54.259316 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91471E-04    rms(broyden)= 0.91471E-04
  rms(prec ) = 0.12639E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5417
 21.8737 15.7166  8.6367  8.6367  5.3163  3.2148  2.7787  2.3949  2.3949  0.0570
  0.0570  0.1060  1.9041  1.2242  1.2242  1.7667  1.6075  1.6075  1.6325  1.5283
  1.5283  1.2466  1.1824  1.1824  0.4750  0.4750  1.1095  1.1095  0.8501  0.8501
  0.9247  0.9247  0.8921  0.8921  0.6557  0.6946  0.6946  0.7826  0.7826  0.7373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.36053816
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.48687295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51254981
  PAW double counting   =     32396.61446868   -32471.27357528
  entropy T*S    EENTRO =        -0.16962638
  eigenvalues    EBANDS =     -4416.63386192
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61156572 eV

  energy without entropy =     -709.44193935  energy(sigma->0) =     -709.52675254


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4155: real time      0.4192
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time     27.6040: real time     27.8444
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5377: real time      1.5502
    MIXING:  cpu time      0.0291: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time     29.5945: real time     29.8513

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) :-0.8363684E-05  (-0.8693968E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5286994 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858795     -2.886059 electrons x Angstroem
 Tr[quadrupol]     -7697.033711

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221885 eV
 added-field ion interaction         54.273091 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86507E-04    rms(broyden)= 0.86507E-04
  rms(prec ) = 0.11820E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5709
 22.7206 15.7256  9.6030  8.4949  5.9056  3.2725  2.8574  2.4243  2.4243  0.0584
  0.0584  0.1071  1.8037  1.8037  1.6108  1.6108  1.6634  1.6160  1.6160  1.0920
  1.0920  1.3157  1.2191  1.2191  1.2366  0.4727  0.4727  1.1036  1.1036  0.8468
  0.8468  0.9237  0.9237  0.8939  0.8939  0.6493  0.6897  0.6897  0.7498  0.7982
  0.7982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.37420028
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.44434244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51250330
  PAW double counting   =     32396.61184789   -32471.27094993
  entropy T*S    EENTRO =        -0.16962708
  eigenvalues    EBANDS =     -4416.69002025
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61157409 eV

  energy without entropy =     -709.44194700  energy(sigma->0) =     -709.52676055


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      0.4217: real time      0.4246
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     27.4104: real time     27.6478
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.5339: real time      1.5463
    MIXING:  cpu time      0.0311: real time      0.0314
    --------------------------------------------
      LOOP:  cpu time     29.4020: real time     29.6549

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.4728092E-05  (-0.4613731E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5286967 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858913     -2.886453 electrons x Angstroem
 Tr[quadrupol]     -7697.033160

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221945 eV
 added-field ion interaction         54.280502 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10575E-03    rms(broyden)= 0.10575E-03
  rms(prec ) = 0.14398E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5975
 23.5862 15.7291  9.9989  8.6243  6.4294  3.3720  2.9111  2.5043  2.5043  0.0602
  0.0602  0.1074  1.6965  1.6965  1.7918  1.7918  1.7366  1.6245  1.6245  1.1187
  1.1187  1.3776  1.3776  0.4723  0.4723  1.2286  1.1328  1.1328  1.1484  0.8488
  0.8488  0.9286  0.9286  1.0180  0.8612  0.8612  0.6475  0.7004  0.7004  0.7871
  0.7871  0.7489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.38155139
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.39679767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51243550
  PAW double counting   =     32396.61072930   -32471.26982989
  entropy T*S    EENTRO =        -0.16964125
  eigenvalues    EBANDS =     -4416.74484034
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61157882 eV

  energy without entropy =     -709.44193756  energy(sigma->0) =     -709.52675819


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      0.4178: real time      0.4207
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     27.4426: real time     27.6827
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      1.5366: real time      1.5491
    MIXING:  cpu time      0.0315: real time      0.0317
    --------------------------------------------
      LOOP:  cpu time     29.4365: real time     29.6923

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) :-0.6470538E-05  (-0.6451275E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5286943 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859066     -2.886967 electrons x Angstroem
 Tr[quadrupol]     -7697.037418

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222024 eV
 added-field ion interaction         54.290175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10163E-03    rms(broyden)= 0.10163E-03
  rms(prec ) = 0.13907E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6614
 25.2443 15.7606 10.9257  8.7244  6.9549  3.9992  3.1526  2.4447  2.4447  1.9265
  1.9265  1.9609  0.0590  0.0590  0.1041  1.7726  1.5830  1.5830  1.5964  1.1013
  1.1013  1.2807  1.2807  1.3091  1.3091  1.2289  0.4759  0.4759  0.8566  0.8566
  1.1258  0.9187  0.9187  1.0149  0.6531  0.6531  0.9034  0.9034  0.7283  0.7283
  0.7476  0.8233  0.8233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.39114479
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.36361639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51235107
  PAW double counting   =     32396.60431974   -32471.26341998
  entropy T*S    EENTRO =        -0.16964222
  eigenvalues    EBANDS =     -4416.78753645
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61158529 eV

  energy without entropy =     -709.44194307  energy(sigma->0) =     -709.52676418


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      0.4196: real time      0.4229
    SETDIJ:  cpu time      0.0037: real time      0.0038
     EDDAV:  cpu time     27.1018: real time     27.3375
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.5429: real time      1.5560
    MIXING:  cpu time      0.0313: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time     29.1009: real time     29.3536

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.6921764E-05  (-0.7098066E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5286961 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859233     -2.887529 electrons x Angstroem
 Tr[quadrupol]     -7697.041091

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222111 eV
 added-field ion interaction         54.300732 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97967E-04    rms(broyden)= 0.97967E-04
  rms(prec ) = 0.13350E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7031
 25.6803 16.6877 12.1946  8.5812  7.0361  4.3530  3.2756  2.5642  2.3018  2.3018
  1.9410  1.9410  0.0556  0.0556  0.1067  1.7354  1.5420  1.5420  1.6021  1.4491
  1.4491  1.0901  1.0901  1.3937  0.4792  0.4792  1.2276  1.1556  1.1556  0.8966
  0.8966  1.0033  1.0033  0.9841  0.8797  0.8797  0.6028  0.8255  0.8255  0.7277
  0.7277  0.7266  0.7266  0.7634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.40161593
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.32207927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51225482
  PAW double counting   =     32396.60685581   -32471.26594523
  entropy T*S    EENTRO =        -0.16964280
  eigenvalues    EBANDS =     -4416.83946561
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61159221 eV

  energy without entropy =     -709.44194941  energy(sigma->0) =     -709.52677081


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      0.4263: real time      0.4293
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     27.1088: real time     27.3467
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.5424: real time      1.5558
    MIXING:  cpu time      0.0338: real time      0.0340
    --------------------------------------------
      LOOP:  cpu time     29.1158: real time     29.3703

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.7267052E-05  (-0.5873724E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5286948 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859395     -2.888075 electrons x Angstroem
 Tr[quadrupol]     -7697.050357

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222195 eV
 added-field ion interaction         54.311000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84950E-04    rms(broyden)= 0.84949E-04
  rms(prec ) = 0.11633E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6291
 21.3289 15.6145 12.5643  8.9231  4.4886  3.5095  2.9705  2.4750  1.8581  1.8581
  1.8914  1.8914  0.0556  0.0556  0.1099  1.5231  1.5231  1.6014  1.1221  1.1221
  1.4028  1.4028  1.2913  1.2913  0.5210  0.5714  1.1121  0.8450  0.8450  1.0216
  1.0216  0.9109  0.9109  0.7222  0.7222  0.9435  0.7113  0.8177  0.8177  0.7952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.41179984
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.31495846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51219692
  PAW double counting   =     32396.60753405   -32471.26662042
  entropy T*S    EENTRO =        -0.16963932
  eigenvalues    EBANDS =     -4416.85672623
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61159948 eV

  energy without entropy =     -709.44196016  energy(sigma->0) =     -709.52677982


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      0.4194: real time      0.4225
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     28.0487: real time     28.3069
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5323: real time      1.5448
    MIXING:  cpu time      0.0312: real time      0.0314
    --------------------------------------------
      LOOP:  cpu time     30.0378: real time     30.3119

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.7858500E-05  (-0.7563998E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5286978 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859574     -2.888674 electrons x Angstroem
 Tr[quadrupol]     -7697.066301

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222287 eV
 added-field ion interaction         54.322274 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56792E-04    rms(broyden)= 0.56792E-04
  rms(prec ) = 0.77781E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7050
 23.8719 15.6346 13.3152  9.4607  4.8846  3.4366  3.1470  2.4765  1.9504  1.9504
  1.9931  1.9931  0.0524  0.0524  0.1098  1.3555  1.3555  1.6167  1.6167  1.0776
  1.0776  1.4089  1.4089  1.3535  1.1233  1.1233  0.5210  1.0915  0.8351  0.8351
  0.5990  0.9342  0.9342  0.9551  0.7228  0.7228  0.8414  0.8414  0.7291  0.7291
  0.7672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.42298105
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.34466207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51212527
  PAW double counting   =     32396.60215070   -32471.26123385
  entropy T*S    EENTRO =        -0.16962661
  eigenvalues    EBANDS =     -4416.83815596
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61160733 eV

  energy without entropy =     -709.44198072  energy(sigma->0) =     -709.52679403


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      0.4177: real time      0.4209
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     28.5699: real time     28.8213
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5303: real time      1.5429
    MIXING:  cpu time      0.0317: real time      0.0319
    --------------------------------------------
      LOOP:  cpu time     30.5554: real time     30.8228

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.3770809E-05  (-0.4152478E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5286995 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859660     -2.888964 electrons x Angstroem
 Tr[quadrupol]     -7697.076019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222332 eV
 added-field ion interaction         54.327723 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48328E-04    rms(broyden)= 0.48328E-04
  rms(prec ) = 0.67197E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7783
 26.2079 15.7549 13.8467  9.8202  5.1572  3.7250  3.2575  2.4771  2.1504  2.1504
  1.6343  1.6343  1.9130  1.9130  0.0549  0.0549  0.1077  1.6197  1.6091  1.0524
  1.0524  1.4328  1.4328  1.3642  1.2293  1.1235  1.1235  0.5426  0.5594  0.8696
  0.8696  0.9317  0.9317  0.9819  0.6645  0.6645  0.7696  0.7696  0.8703  0.8703
  0.7783  0.7161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.42838584
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.36859864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51205416
  PAW double counting   =     32396.59935921   -32471.25844073
  entropy T*S    EENTRO =        -0.16962416
  eigenvalues    EBANDS =     -4416.81956093
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61161111 eV

  energy without entropy =     -709.44198694  energy(sigma->0) =     -709.52679902


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      0.4200: real time      0.4229
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     29.3794: real time     29.6429
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      1.5451: real time      1.5657
    MIXING:  cpu time      0.0312: real time      0.0314
    --------------------------------------------
      LOOP:  cpu time     31.3808: real time     31.6680

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.6643822E-05  (-0.5662892E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287061 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859805     -2.889451 electrons x Angstroem
 Tr[quadrupol]     -7697.084425

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222407 eV
 added-field ion interaction         54.336891 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43824E-04    rms(broyden)= 0.43824E-04
  rms(prec ) = 0.56977E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8686
 28.9948 16.4404 15.0427  9.8520  5.3502  4.0643  3.3082  2.5737  2.3472  2.3472
  1.9765  1.5604  1.5604  0.0492  0.0492  0.1069  1.6815  1.6815  1.6484  1.4933
  1.4933  1.4101  1.3665  1.0813  1.0813  0.4757  1.1284  1.1284  0.6782  0.6782
  0.5727  0.8871  0.8871  0.7878  0.7878  0.7113  0.8918  0.8918  0.8766  0.8766
  0.8769  0.8769  0.7761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.43747825
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.37285551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51198542
  PAW double counting   =     32396.59506260   -32471.25414473
  entropy T*S    EENTRO =        -0.16962043
  eigenvalues    EBANDS =     -4416.82433749
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61161775 eV

  energy without entropy =     -709.44199732  energy(sigma->0) =     -709.52680753


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      0.4085: real time      0.4115
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     28.5295: real time     28.7779
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5347: real time      1.5477
    MIXING:  cpu time      0.0320: real time      0.0322
    --------------------------------------------
      LOOP:  cpu time     30.5103: real time     30.7751

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.4422211E-05  (-0.3537714E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287034 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859904     -2.889786 electrons x Angstroem
 Tr[quadrupol]     -7697.085558

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222458 eV
 added-field ion interaction         54.343181 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39778E-04    rms(broyden)= 0.39778E-04
  rms(prec ) = 0.52937E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9656
 32.0124 17.4423 15.6827  9.9450  5.8266  4.4819  3.3383  2.8151  2.3446  2.3446
  1.9762  1.8364  1.8364  0.0407  0.0616  0.1074  1.4668  1.4668  1.6255  1.0140
  1.0140  1.5064  1.4200  1.4200  1.3970  0.4820  1.1566  1.1566  0.5557  1.0535
  1.0125  1.0125  0.9473  0.9473  0.6803  0.6803  0.8513  0.8513  0.7917  0.7917
  0.8244  0.8244  0.7110  0.7337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.44371664
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.33777949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51196085
  PAW double counting   =     32396.59539718   -32471.25448125
  entropy T*S    EENTRO =        -0.16962187
  eigenvalues    EBANDS =     -4416.86562838
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61162217 eV

  energy without entropy =     -709.44200030  energy(sigma->0) =     -709.52681124


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      0.4078: real time      0.4105
    SETDIJ:  cpu time      0.0070: real time      0.0071
     EDDAV:  cpu time     27.9648: real time     28.2595
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5429: real time      1.5556
    MIXING:  cpu time      0.0327: real time      0.0331
    --------------------------------------------
      LOOP:  cpu time     29.9561: real time     30.2665

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) :-0.2828136E-05  (-0.4443733E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5286983 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859965     -2.889991 electrons x Angstroem
 Tr[quadrupol]     -7697.080679

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222490 eV
 added-field ion interaction         54.347031 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47378E-04    rms(broyden)= 0.47378E-04
  rms(prec ) = 0.64556E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9922
 31.5431 15.8328 13.1226  9.9494  5.8075  4.3986  2.4228  2.4228  2.2881  0.0015
  0.0866  0.1650  1.8871  1.8871  1.9057  1.4262  1.4262  1.6555  1.6555  1.1036
  1.1036  1.4182  1.4182  0.8675  0.8675  0.4917  1.2226  1.2226  1.1124  1.1124
  0.5993  0.9460  0.9460  0.8037  0.8037  0.7655  0.7655  0.7288  0.7288  0.7762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.44753560
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.28293926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51193140
  PAW double counting   =     32396.59853812   -32471.25761958
  entropy T*S    EENTRO =        -0.16962864
  eigenvalues    EBANDS =     -4416.92425680
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61162500 eV

  energy without entropy =     -709.44199636  energy(sigma->0) =     -709.52681068


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      0.4134: real time      0.4164
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     30.0042: real time     30.2669
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5451: real time      1.5577
    MIXING:  cpu time      0.0317: real time      0.0319
    --------------------------------------------
      LOOP:  cpu time     32.0007: real time     32.2793

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.2828136E-05  (-0.2055697E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287018 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.860032     -2.890215 electrons x Angstroem
 Tr[quadrupol]     -7697.076461

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222524 eV
 added-field ion interaction         54.351243 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28761E-04    rms(broyden)= 0.28761E-04
  rms(prec ) = 0.39619E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1719
 37.5872 16.6585 13.1263 10.0370  6.5647  4.9721  3.1775  2.5064  0.0014  2.1526
  2.0332  2.0332  0.0828  0.1673  1.9079  1.4339  1.4339  1.1120  1.1120  1.5424
  1.5424  1.4494  1.4494  1.3695  1.3695  0.9203  0.9203  0.4902  1.1514  0.5671
  1.0458  0.8655  0.8655  0.9216  0.9216  0.7734  0.7734  0.7112  0.7112  0.7942
  0.7942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.45171291
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.24961958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51191326
  PAW double counting   =     32396.59672099   -32471.25580121
  entropy T*S    EENTRO =        -0.16961998
  eigenvalues    EBANDS =     -4416.96174836
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61162783 eV

  energy without entropy =     -709.44200785  energy(sigma->0) =     -709.52681784


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      0.4195: real time      0.4225
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     27.5948: real time     27.8435
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      1.5305: real time      1.5430
    MIXING:  cpu time      0.0306: real time      0.0308
    --------------------------------------------
      LOOP:  cpu time     29.5816: real time     29.8461

 eigenvalue-minimisations  :  2756
 total energy-change (2. order) :-0.4277448E-05  (-0.3985719E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287048 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.860126     -2.890530 electrons x Angstroem
 Tr[quadrupol]     -7697.068265

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222573 eV
 added-field ion interaction         54.357170 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19675E-04    rms(broyden)= 0.19675E-04
  rms(prec ) = 0.26589E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2898
 42.6288 17.1324 13.4309 10.0673  7.3295  5.1101  3.1523  2.5303  2.2580  0.0004
  2.0066  2.0066  0.0802  0.1461  1.6273  1.6273  1.7132  1.7132  1.0306  1.0306
  1.3233  1.3233  1.5280  1.4260  1.4260  1.3362  0.9826  0.9826  0.4882  0.5725
  1.1097  0.7149  0.7149  0.9766  0.9766  0.8802  0.8802  0.8351  0.8351  0.7237
  0.7740  0.7406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.45759186
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.18653936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51186430
  PAW double counting   =     32396.59681120   -32471.25588974
  entropy T*S    EENTRO =        -0.16961607
  eigenvalues    EBANDS =     -4417.03066844
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61163211 eV

  energy without entropy =     -709.44201604  energy(sigma->0) =     -709.52682407


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      0.4223: real time      0.4255
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     28.6179: real time     28.8651
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.5712: real time      1.5842
    MIXING:  cpu time      0.0314: real time      0.0319
    --------------------------------------------
      LOOP:  cpu time     30.6491: real time     30.9129

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.1759792E-05  (-0.1525060E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287045 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.860163     -2.890655 electrons x Angstroem
 Tr[quadrupol]     -7697.066978

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222592 eV
 added-field ion interaction         54.359519 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15005E-04    rms(broyden)= 0.15005E-04
  rms(prec ) = 0.20384E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3438
 45.3136 17.8280 13.4474 10.0638  7.8148  5.2640  3.2486  2.4345  2.4345  1.9676
  1.9676  0.0009  1.8576  1.8576  1.6797  1.6797  0.0859  0.1626  1.4405  1.4405
  1.0325  1.0325  1.5419  1.4273  1.4273  1.3294  0.9073  0.9073  0.4893  0.5578
  1.0914  1.0556  1.0556  0.6970  0.6970  0.9194  0.9194  0.7842  0.7842  0.7337
  0.7337  0.8342  0.8342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.45992131
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.17230868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51184689
  PAW double counting   =     32396.59567072   -32471.25475031
  entropy T*S    EENTRO =        -0.16961438
  eigenvalues    EBANDS =     -4417.04721356
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61163386 eV

  energy without entropy =     -709.44201949  energy(sigma->0) =     -709.52682668


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      0.4195: real time      0.4223
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     27.4393: real time     27.6821
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5574: real time      1.5703
    MIXING:  cpu time      0.0326: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time     29.4552: real time     29.7140

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2375280E-05  (-0.1449342E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287075 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.860210     -2.890811 electrons x Angstroem
 Tr[quadrupol]     -7697.064062

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222616 eV
 added-field ion interaction         54.362466 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90328E-05    rms(broyden)= 0.90327E-05
  rms(prec ) = 0.11672E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3879
 47.7927 18.0971 13.4467 10.0708  8.3067  5.4263  3.5436  2.5376  2.5376  2.1427
  2.1427  0.0032  0.0844  1.8737  1.8737  0.1498  1.6430  1.6430  1.4734  1.4734
  1.5490  1.4166  1.4166  1.0547  1.0547  1.3030  0.9241  0.9241  0.4905  1.1629
  1.0096  1.0096  0.8869  0.8869  0.5879  0.6695  0.6695  0.9849  0.8302  0.8302
  0.9122  0.7336  0.7336  0.7644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.46284386
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.15097368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51181223
  PAW double counting   =     32396.59443730   -32471.25351660
  entropy T*S    EENTRO =        -0.16961120
  eigenvalues    EBANDS =     -4417.07144230
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61163624 eV

  energy without entropy =     -709.44202504  energy(sigma->0) =     -709.52683064


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      0.4225: real time      0.4254
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     28.5376: real time     28.7921
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5605: real time      1.5738
    MIXING:  cpu time      0.0326: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     30.5582: real time     30.8291

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.2149027E-05  (-0.1262589E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287093 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.860254     -2.890960 electrons x Angstroem
 Tr[quadrupol]     -7697.061512

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222639 eV
 added-field ion interaction         54.365255 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61841E-05    rms(broyden)= 0.61840E-05
  rms(prec ) = 0.82247E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1873
 43.4324 15.9540 10.0995  8.5378  5.7205  4.1693  2.7268  2.1731  2.1731  0.0805
  0.0971  0.1448  1.8313  1.8313  1.8652  1.4837  1.4837  1.0516  1.0516  1.5995
  1.4841  1.4841  1.3199  1.3199  1.3581  0.5231  0.9862  0.9862  0.7044  0.7044
  0.7806  0.7806  0.7062  0.7482  0.8738  0.8738  1.0863  1.0863  1.1672  1.0120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.46561070
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.13337171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51179504
  PAW double counting   =     32396.59328763   -32471.25236826
  entropy T*S    EENTRO =        -0.16960650
  eigenvalues    EBANDS =     -4417.09179944
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61163839 eV

  energy without entropy =     -709.44203189  energy(sigma->0) =     -709.52683514


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      0.4214: real time      0.4245
    SETDIJ:  cpu time      0.0072: real time      0.0073
     EDDAV:  cpu time     27.6441: real time     27.8845
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     28.0735: real time     28.3170

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1542503E-06  (-0.9929143E-09)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5287093 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.860249     -2.890945 electrons x Angstroem
 Tr[quadrupol]     -7697.061806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222637 eV
 added-field ion interaction         54.364983 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.46534037
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.13072733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51179443
  PAW double counting   =     32396.59450524   -32471.25358511
  entropy T*S    EENTRO =        -0.16960835
  eigenvalues    EBANDS =     -4417.09417194
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.61163854 eV

  energy without entropy =     -709.44203020  energy(sigma->0) =     -709.52683437


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -62.9506       2 -61.7279       3 -56.5592       4 -57.6981       5 -57.3854
       6 -58.2674       7 -60.4328       8 -57.8418       9 -58.6657      10 -62.6369
      11 -61.3976      12 -62.7304      13 -58.1689      14 -58.6632      15 -59.5645
      16 -59.1229      17 -59.9831      18 -61.7587      19 -60.8479      20 -59.5391
      21 -60.4438      22 -60.0101      23 -60.9264      24 -59.0911      25 -57.3267
      26 -61.2735      27 -62.8896      28 -56.5653      29 -62.0222      30 -62.8821
      31 -56.3543      32 -56.4340      33 -56.4865      34 -57.1136      35 -63.0754
      36 -56.4897      37 -40.1071      38 -44.4295      39 -42.6660      40 -43.5674
      41 -45.2633      42 -44.9572      43 -44.0204      44 -45.7372      45 -44.8289
      46 -47.1193      47 -43.1182      48 -43.9771      49 -40.1381      50 -45.9211
      51 -47.2136      52 -47.1037      53 -44.4459      54 -43.5397      55 -40.5578
      56 -42.2549      57 -43.0993      58 -42.1856      59 -47.1562      60 -42.6653
      61 -41.8275      62 -40.2986      63 -41.3309      64 -45.4203      65 -46.8026
      66 -45.6910      67 -41.3628      68 -46.7940      69 -41.0517      70 -41.7188
      71 -40.2579      72 -40.6664      73 -76.4291      74 -74.8534      75 -76.0919
      76 -75.6163      77 -76.3597      78 -76.1894      79 -75.3171      80 -75.3429
      81 -72.6728      82 -74.9783      83 -70.0930      84 -70.0867      85 -70.1757
      86 -70.0253      87 -70.1619      88 -69.9553      89 -70.9701      90 -70.6968
      91 -71.4236      92 -70.9128      93 -71.7499      94 -74.5026      95 -71.2820
      96 -71.8497      97 -72.7049      98 -72.2477      99 -73.1213     100 -76.3606
     101 -73.5911     102 -73.1458     103 -74.0152     104 -73.5655     105 -74.4324
     106 -74.0263     107 -72.2453     108 -76.5515
 
 
 
 E-fermi :  -4.5672     XC(G=0):  -2.9661     alpha+bet : -1.7830

 Fermi energy:        -4.5672312095

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7442      2.00000
      2     -25.6050      2.00000
      3     -25.5980      2.00000
      4     -25.5830      2.00000
      5     -25.3274      2.00000
      6     -25.2292      2.00000
      7     -24.7746      2.00000
      8     -24.4936      2.00000
      9     -24.4714      2.00000
     10     -24.1276      2.00000
     11     -24.0048      2.00000
     12     -23.6519      2.00000
     13     -23.5839      2.00000
     14     -23.1767      2.00000
     15     -23.1658      2.00000
     16     -22.7411      2.00000
     17     -22.7163      2.00000
     18     -22.2958      2.00000
     19     -22.2723      2.00000
     20     -21.8551      2.00000
     21     -21.8236      2.00000
     22     -21.3983      2.00000
     23     -21.3950      2.00000
     24     -20.9986      2.00000
     25     -20.9025      2.00000
     26     -20.5737      2.00000
     27     -20.4316      2.00000
     28     -20.1156      2.00000
     29     -20.0579      2.00000
     30     -19.8412      2.00000
     31     -19.3180      2.00000
     32     -19.3093      2.00000
     33     -19.2164      2.00000
     34     -19.1545      2.00000
     35     -19.1056      2.00000
     36     -19.0539      2.00000
     37     -17.4744      2.00000
     38     -17.3928      2.00000
     39     -17.3621      2.00000
     40     -17.3550      2.00000
     41     -17.0932      2.00000
     42     -17.0540      2.00000
     43     -16.4563      2.00000
     44     -16.2497      2.00000
     45     -16.2121      2.00000
     46     -15.9262      2.00000
     47     -15.7725      2.00000
     48     -15.4613      2.00000
     49     -15.3397      2.00000
     50     -14.9561      2.00000
     51     -14.9403      2.00000
     52     -14.5309      2.00000
     53     -14.4891      2.00000
     54     -14.0796      2.00000
     55     -14.0501      2.00000
     56     -13.6306      2.00000
     57     -13.6093      2.00000
     58     -13.1781      2.00000
     59     -13.1766      2.00000
     60     -12.7700      2.00000
     61     -12.6931      2.00000
     62     -12.3411      2.00000
     63     -12.2293      2.00000
     64     -12.2176      2.00000
     65     -12.1330      2.00000
     66     -12.0501      2.00000
     67     -11.9485      2.00000
     68     -11.9062      2.00000
     69     -11.8798      2.00000
     70     -11.8436      2.00000
     71     -11.7751      2.00000
     72     -11.6487      2.00000
     73     -11.6306      2.00000
     74     -11.6192      2.00000
     75     -11.5767      2.00000
     76     -11.5311      2.00000
     77     -11.4521      2.00000
     78     -11.4275      2.00000
     79     -11.4067      2.00000
     80     -11.3118      2.00000
     81     -11.1891      2.00000
     82     -11.1423      2.00000
     83     -11.1148      2.00000
     84     -11.0753      2.00000
     85     -11.0706      2.00000
     86     -11.0383      2.00000
     87     -10.9763      2.00000
     88     -10.8305      2.00000
     89     -10.8052      2.00000
     90     -10.7876      2.00000
     91     -10.7471      2.00000
     92     -10.7276      2.00000
     93     -10.6348      2.00000
     94     -10.6060      2.00000
     95     -10.5734      2.00000
     96     -10.4721      2.00000
     97     -10.4125      2.00000
     98     -10.3895      2.00000
     99     -10.3304      2.00000
    100     -10.2699      2.00000
    101     -10.2615      2.00000
    102     -10.0421      2.00000
    103      -9.9866      2.00000
    104      -9.9184      2.00000
    105      -9.9046      2.00000
    106      -9.8985      2.00000
    107      -9.7871      2.00000
    108      -9.5775      2.00000
    109      -9.5319      2.00000
    110      -9.4869      2.00000
    111      -9.4647      2.00000
    112      -9.4315      2.00000
    113      -9.3665      2.00000
    114      -9.1177      2.00000
    115      -9.0995      2.00000
    116      -9.0455      2.00000
    117      -9.0243      2.00000
    118      -8.9571      2.00000
    119      -8.9484      2.00000
    120      -8.6760      2.00000
    121      -8.6568      2.00000
    122      -8.6024      2.00000
    123      -8.5748      2.00000
    124      -8.5219      2.00000
    125      -8.4980      2.00000
    126      -8.2324      2.00000
    127      -8.2131      2.00000
    128      -8.1598      2.00000
    129      -8.1259      2.00000
    130      -8.0771      2.00000
    131      -8.0537      2.00000
    132      -7.7928      2.00000
    133      -7.7622      2.00000
    134      -7.7173      2.00000
    135      -7.6959      2.00000
    136      -7.6360      2.00000
    137      -7.6057      2.00000
    138      -7.3752      2.00000
    139      -7.3199      2.00000
    140      -7.2930      2.00000
    141      -7.1824      2.00000
    142      -7.1787      2.00000
    143      -7.1775      2.00000
    144      -6.9292      2.00000
    145      -6.8982      2.00000
    146      -6.8151      2.00000
    147      -6.7787      2.00000
    148      -6.7323      2.00000
    149      -6.6849      2.00000
    150      -6.5159      2.00000
    151      -6.4426      2.00000
    152      -6.4001      2.00000
    153      -6.3525      2.00000
    154      -6.3451      2.00000
    155      -6.2195      2.00000
    156      -6.2057      2.00000
    157      -6.0232      2.00000
    158      -5.9618      2.00000
    159      -5.8981      2.00000
    160      -5.8332      2.00000
    161      -5.7147      2.00000
    162      -5.6031      2.00000
    163      -5.5548      2.00000
    164      -5.4211      2.00000
    165      -5.3233      2.00000
    166      -5.2001      2.00000
    167      -5.1852      2.00000
    168      -5.0904      2.00000
    169      -5.0857      2.00000
    170      -5.0572      2.00000
    171      -4.9013      2.00000
    172      -4.8039      1.99918
    173      -4.7898      1.99836
    174      -4.7555      1.99223
    175      -4.7477      1.98929
    176      -4.6994      1.93841
    177      -4.6914      1.92092
    178      -4.6476      1.74437
    179      -4.6284      1.61269
    180      -4.5976      1.33279
    181      -4.5900      1.25211
    182      -4.5291      0.58966
    183      -4.3602      0.00341
    184      -4.0703      0.00000
    185      -3.7416      0.00000
    186      -3.6304      0.00000
    187      -3.4105      0.00000
    188      -3.3869      0.00000
    189      -3.3283      0.00000
    190      -3.2244      0.00000
    191      -3.1971      0.00000
    192      -3.1770      0.00000
    193      -3.1086      0.00000
    194      -3.0361      0.00000
    195      -2.8605      0.00000
    196      -2.8454      0.00000
    197      -2.8105      0.00000
    198      -2.7517      0.00000
    199      -2.6539      0.00000
    200      -2.5353      0.00000
    201      -2.4769      0.00000
    202      -2.4451      0.00000
    203      -2.3930      0.00000
    204      -2.3147      0.00000
    205      -2.2687      0.00000
    206      -2.1794      0.00000
    207      -2.1280      0.00000
    208      -2.0837      0.00000
    209      -2.0200      0.00000
    210      -1.9784      0.00000
    211      -1.9687      0.00000
    212      -1.9659      0.00000
    213      -1.8355      0.00000
    214      -1.6562      0.00000
    215      -1.6241      0.00000
    216      -1.6162      0.00000
    217      -1.5442      0.00000
    218      -1.5392      0.00000
    219      -1.4948      0.00000
    220      -1.4015      0.00000
    221      -1.2939      0.00000
    222      -1.1625      0.00000
    223      -1.1479      0.00000
    224      -1.1165      0.00000
    225      -1.0967      0.00000
    226      -1.0657      0.00000
    227      -0.9470      0.00000
    228      -0.7766      0.00000
    229      -0.7184      0.00000
    230      -0.6821      0.00000
    231      -0.6613      0.00000
    232      -0.6540      0.00000
    233      -0.6306      0.00000
    234      -0.5855      0.00000
    235      -0.4836      0.00000
    236      -0.3713      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7297      2.00000
      2     -25.5949      2.00000
      3     -25.5867      2.00000
      4     -25.5768      2.00000
      5     -25.3202      2.00000
      6     -25.2217      2.00000
      7     -24.7648      2.00000
      8     -24.4848      2.00000
      9     -24.4620      2.00000
     10     -24.1188      2.00000
     11     -23.9957      2.00000
     12     -23.6430      2.00000
     13     -23.5749      2.00000
     14     -23.1678      2.00000
     15     -23.1568      2.00000
     16     -22.7322      2.00000
     17     -22.7073      2.00000
     18     -22.2868      2.00000
     19     -22.2633      2.00000
     20     -21.8462      2.00000
     21     -21.8146      2.00000
     22     -21.3894      2.00000
     23     -21.3860      2.00000
     24     -20.9897      2.00000
     25     -20.8935      2.00000
     26     -20.5648      2.00000
     27     -20.4223      2.00000
     28     -20.1065      2.00000
     29     -20.0490      2.00000
     30     -19.8328      2.00000
     31     -19.3063      2.00000
     32     -19.2993      2.00000
     33     -19.2038      2.00000
     34     -19.1523      2.00000
     35     -19.1010      2.00000
     36     -19.0494      2.00000
     37     -17.4525      2.00000
     38     -17.3698      2.00000
     39     -17.3403      2.00000
     40     -17.3326      2.00000
     41     -17.0709      2.00000
     42     -17.0331      2.00000
     43     -16.4330      2.00000
     44     -16.2268      2.00000
     45     -16.1889      2.00000
     46     -15.9034      2.00000
     47     -15.7497      2.00000
     48     -15.4386      2.00000
     49     -15.3168      2.00000
     50     -14.9332      2.00000
     51     -14.9174      2.00000
     52     -14.5081      2.00000
     53     -14.4662      2.00000
     54     -14.0569      2.00000
     55     -14.0272      2.00000
     56     -13.6078      2.00000
     57     -13.5864      2.00000
     58     -13.1553      2.00000
     59     -13.1537      2.00000
     60     -12.7472      2.00000
     61     -12.6701      2.00000
     62     -12.3184      2.00000
     63     -12.2051      2.00000
     64     -12.1818      2.00000
     65     -12.1217      2.00000
     66     -12.0379      2.00000
     67     -11.9668      2.00000
     68     -11.8902      2.00000
     69     -11.8574      2.00000
     70     -11.8507      2.00000
     71     -11.8208      2.00000
     72     -11.7931      2.00000
     73     -11.7080      2.00000
     74     -11.6455      2.00000
     75     -11.6119      2.00000
     76     -11.5581      2.00000
     77     -11.5538      2.00000
     78     -11.4993      2.00000
     79     -11.4170      2.00000
     80     -11.3901      2.00000
     81     -11.2025      2.00000
     82     -11.1911      2.00000
     83     -11.1188      2.00000
     84     -11.1024      2.00000
     85     -11.0834      2.00000
     86     -11.0764      2.00000
     87     -11.0157      2.00000
     88     -10.8227      2.00000
     89     -10.7930      2.00000
     90     -10.7641      2.00000
     91     -10.7578      2.00000
     92     -10.7266      2.00000
     93     -10.6980      2.00000
     94     -10.6122      2.00000
     95     -10.5873      2.00000
     96     -10.4660      2.00000
     97     -10.4455      2.00000
     98     -10.4140      2.00000
     99     -10.3792      2.00000
    100     -10.3713      2.00000
    101     -10.3218      2.00000
    102     -10.0625      2.00000
    103     -10.0163      2.00000
    104      -9.9707      2.00000
    105      -9.9517      2.00000
    106      -9.9040      2.00000
    107      -9.8830      2.00000
    108      -9.5931      2.00000
    109      -9.5584      2.00000
    110      -9.5315      2.00000
    111      -9.5010      2.00000
    112      -9.4772      2.00000
    113      -9.4530      2.00000
    114      -9.1263      2.00000
    115      -9.1191      2.00000
    116      -9.0815      2.00000
    117      -9.0705      2.00000
    118      -9.0363      2.00000
    119      -9.0143      2.00000
    120      -8.6896      2.00000
    121      -8.6696      2.00000
    122      -8.6402      2.00000
    123      -8.6289      2.00000
    124      -8.5925      2.00000
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    126      -8.2463      2.00000
    127      -8.2243      2.00000
    128      -8.1964      2.00000
    129      -8.1856      2.00000
    130      -8.1493      2.00000
    131      -8.1154      2.00000
    132      -7.8033      2.00000
    133      -7.7817      2.00000
    134      -7.7542      2.00000
    135      -7.7328      2.00000
    136      -7.7075      2.00000
    137      -7.6859      2.00000
    138      -7.3709      2.00000
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    140      -7.3231      2.00000
    141      -7.2925      2.00000
    142      -7.2812      2.00000
    143      -7.1713      2.00000
    144      -6.9466      2.00000
    145      -6.8998      2.00000
    146      -6.8812      2.00000
    147      -6.8493      2.00000
    148      -6.7955      2.00000
    149      -6.7213      2.00000
    150      -6.5155      2.00000
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    154      -6.3736      2.00000
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    160      -5.9433      2.00000
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    165      -5.3007      2.00000
    166      -5.2819      2.00000
    167      -5.2534      2.00000
    168      -5.1986      2.00000
    169      -5.1614      2.00000
    170      -5.1135      2.00000
    171      -4.9556      2.00000
    172      -4.7959      1.99878
    173      -4.7799      1.99736
    174      -4.7765      1.99692
    175      -4.7388      1.98474
    176      -4.7310      1.97944
    177      -4.6695      1.85173
    178      -4.6568      1.79466
    179      -4.6315      1.63630
    180      -4.6132      1.48441
    181      -4.5198      0.50231
    182      -4.4217      0.03957
    183      -4.2374      0.00000
    184      -3.9942      0.00000
    185      -3.7648      0.00000
    186      -3.7257      0.00000
    187      -3.6325      0.00000
    188      -3.5654      0.00000
    189      -3.5021      0.00000
    190      -3.3282      0.00000
    191      -3.2470      0.00000
    192      -3.1592      0.00000
    193      -3.1282      0.00000
    194      -3.0973      0.00000
    195      -3.0116      0.00000
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    197      -2.6565      0.00000
    198      -2.6125      0.00000
    199      -2.4425      0.00000
    200      -2.3902      0.00000
    201      -2.3792      0.00000
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    204      -2.2605      0.00000
    205      -2.1449      0.00000
    206      -2.0432      0.00000
    207      -1.9925      0.00000
    208      -1.9790      0.00000
    209      -1.9646      0.00000
    210      -1.8838      0.00000
    211      -1.8462      0.00000
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    215      -1.6294      0.00000
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    217      -1.5078      0.00000
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    219      -1.4084      0.00000
    220      -1.3224      0.00000
    221      -1.2399      0.00000
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    223      -1.0593      0.00000
    224      -1.0494      0.00000
    225      -1.0092      0.00000
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    233      -0.5419      0.00000
    234      -0.4148      0.00000
    235      -0.3140      0.00000
    236      -0.1915      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7054      2.00000
      2     -25.5799      2.00000
      3     -25.5717      2.00000
      4     -25.5625      2.00000
      5     -25.3088      2.00000
      6     -25.2094      2.00000
      7     -24.7488      2.00000
      8     -24.4706      2.00000
      9     -24.4468      2.00000
     10     -24.1045      2.00000
     11     -23.9811      2.00000
     12     -23.6285      2.00000
     13     -23.5601      2.00000
     14     -23.1532      2.00000
     15     -23.1421      2.00000
     16     -22.7176      2.00000
     17     -22.6927      2.00000
     18     -22.2722      2.00000
     19     -22.2487      2.00000
     20     -21.8316      2.00000
     21     -21.7999      2.00000
     22     -21.3748      2.00000
     23     -21.3713      2.00000
     24     -20.9752      2.00000
     25     -20.8787      2.00000
     26     -20.5503      2.00000
     27     -20.4071      2.00000
     28     -20.0916      2.00000
     29     -20.0347      2.00000
     30     -19.8192      2.00000
     31     -19.2868      2.00000
     32     -19.2830      2.00000
     33     -19.1789      2.00000
     34     -19.1531      2.00000
     35     -19.0937      2.00000
     36     -19.0420      2.00000
     37     -17.4168      2.00000
     38     -17.3321      2.00000
     39     -17.3043      2.00000
     40     -17.2955      2.00000
     41     -17.0363      2.00000
     42     -16.9962      2.00000
     43     -16.3948      2.00000
     44     -16.1892      2.00000
     45     -16.1506      2.00000
     46     -15.8655      2.00000
     47     -15.7123      2.00000
     48     -15.4012      2.00000
     49     -15.2791      2.00000
     50     -14.8956      2.00000
     51     -14.8798      2.00000
     52     -14.4704      2.00000
     53     -14.4286      2.00000
     54     -14.0192      2.00000
     55     -13.9896      2.00000
     56     -13.5702      2.00000
     57     -13.5487      2.00000
     58     -13.1177      2.00000
     59     -13.1160      2.00000
     60     -12.7097      2.00000
     61     -12.6324      2.00000
     62     -12.2808      2.00000
     63     -12.1735      2.00000
     64     -12.1672      2.00000
     65     -12.1473      2.00000
     66     -12.0855      2.00000
     67     -12.0469      2.00000
     68     -11.9905      2.00000
     69     -11.9801      2.00000
     70     -11.8472      2.00000
     71     -11.8334      2.00000
     72     -11.8193      2.00000
     73     -11.7831      2.00000
     74     -11.7516      2.00000
     75     -11.6530      2.00000
     76     -11.6416      2.00000
     77     -11.5273      2.00000
     78     -11.5155      2.00000
     79     -11.4902      2.00000
     80     -11.4568      2.00000
     81     -11.3023      2.00000
     82     -11.2993      2.00000
     83     -11.1891      2.00000
     84     -11.1591      2.00000
     85     -11.0832      2.00000
     86     -11.0722      2.00000
     87     -10.9774      2.00000
     88     -10.8777      2.00000
     89     -10.8743      2.00000
     90     -10.7841      2.00000
     91     -10.7451      2.00000
     92     -10.7218      2.00000
     93     -10.6950      2.00000
     94     -10.5792      2.00000
     95     -10.5625      2.00000
     96     -10.5519      2.00000
     97     -10.5330      2.00000
     98     -10.5137      2.00000
     99     -10.4957      2.00000
    100     -10.3938      2.00000
    101     -10.3017      2.00000
    102     -10.1538      2.00000
    103     -10.1217      2.00000
    104     -10.0593      2.00000
    105     -10.0391      2.00000
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    110      -9.6321      2.00000
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    114      -9.2191      2.00000
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    172      -4.8583      1.99996
    173      -4.7944      1.99869
    174      -4.7779      1.99711
    175      -4.7539      1.99169
    176      -4.7487      1.98972
    177      -4.7194      1.96857
    178      -4.7067      1.95150
    179      -4.6803      1.89032
    180      -4.6668      1.84076
    181      -4.5370      0.66915
    182      -4.3834      0.00933
    183      -4.3107      0.00029
    184      -4.0930      0.00000
    185      -4.0102      0.00000
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    192      -3.1803      0.00000
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    207      -1.8190      0.00000
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    209      -1.7142      0.00000
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    211      -1.5487      0.00000
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    213      -1.5240      0.00000
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    235      -0.1876      0.00000
    236      -0.0916      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.7442      2.00000
      2     -25.6064      2.00000
      3     -25.5958      2.00000
      4     -25.5839      2.00000
      5     -25.3274      2.00000
      6     -25.2292      2.00000
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      8     -24.4936      2.00000
      9     -24.4714      2.00000
     10     -24.1276      2.00000
     11     -24.0048      2.00000
     12     -23.6519      2.00000
     13     -23.5839      2.00000
     14     -23.1767      2.00000
     15     -23.1658      2.00000
     16     -22.7411      2.00000
     17     -22.7163      2.00000
     18     -22.2958      2.00000
     19     -22.2723      2.00000
     20     -21.8551      2.00000
     21     -21.8236      2.00000
     22     -21.3983      2.00000
     23     -21.3950      2.00000
     24     -20.9986      2.00000
     25     -20.9025      2.00000
     26     -20.5737      2.00000
     27     -20.4316      2.00000
     28     -20.1156      2.00000
     29     -20.0579      2.00000
     30     -19.8412      2.00000
     31     -19.3179      2.00000
     32     -19.3094      2.00000
     33     -19.2164      2.00000
     34     -19.1546      2.00000
     35     -19.1056      2.00000
     36     -19.0539      2.00000
     37     -17.4744      2.00000
     38     -17.3927      2.00000
     39     -17.3623      2.00000
     40     -17.3549      2.00000
     41     -17.0933      2.00000
     42     -17.0540      2.00000
     43     -16.4563      2.00000
     44     -16.2497      2.00000
     45     -16.2121      2.00000
     46     -15.9262      2.00000
     47     -15.7725      2.00000
     48     -15.4613      2.00000
     49     -15.3397      2.00000
     50     -14.9561      2.00000
     51     -14.9403      2.00000
     52     -14.5309      2.00000
     53     -14.4891      2.00000
     54     -14.0796      2.00000
     55     -14.0501      2.00000
     56     -13.6306      2.00000
     57     -13.6093      2.00000
     58     -13.1781      2.00000
     59     -13.1766      2.00000
     60     -12.7700      2.00000
     61     -12.6931      2.00000
     62     -12.3411      2.00000
     63     -12.2291      2.00000
     64     -12.2164      2.00000
     65     -12.1317      2.00000
     66     -12.0555      2.00000
     67     -11.9617      2.00000
     68     -11.8850      2.00000
     69     -11.8794      2.00000
     70     -11.8436      2.00000
     71     -11.7739      2.00000
     72     -11.6654      2.00000
     73     -11.6299      2.00000
     74     -11.6129      2.00000
     75     -11.5766      2.00000
     76     -11.5275      2.00000
     77     -11.4640      2.00000
     78     -11.4123      2.00000
     79     -11.4069      2.00000
     80     -11.3161      2.00000
     81     -11.1893      2.00000
     82     -11.1423      2.00000
     83     -11.1148      2.00000
     84     -11.0748      2.00000
     85     -11.0704      2.00000
     86     -11.0383      2.00000
     87     -10.9763      2.00000
     88     -10.8292      2.00000
     89     -10.8080      2.00000
     90     -10.7877      2.00000
     91     -10.7471      2.00000
     92     -10.7258      2.00000
     93     -10.6347      2.00000
     94     -10.6060      2.00000
     95     -10.5735      2.00000
     96     -10.4714      2.00000
     97     -10.4167      2.00000
     98     -10.3856      2.00000
     99     -10.3311      2.00000
    100     -10.2700      2.00000
    101     -10.2613      2.00000
    102     -10.0420      2.00000
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    179      -4.6255      1.59005
    180      -4.6008      1.36547
    181      -4.5915      1.26823
    182      -4.5654      0.97982
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    227      -0.9315      0.00000
    228      -0.8058      0.00000
    229      -0.7219      0.00000
    230      -0.6897      0.00000
    231      -0.6762      0.00000
    232      -0.6613      0.00000
    233      -0.6539      0.00000
    234      -0.6357      0.00000
    235      -0.5389      0.00000
    236      -0.4494      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.7297      2.00000
      2     -25.5955      2.00000
      3     -25.5856      2.00000
      4     -25.5774      2.00000
      5     -25.3202      2.00000
      6     -25.2217      2.00000
      7     -24.7648      2.00000
      8     -24.4848      2.00000
      9     -24.4620      2.00000
     10     -24.1188      2.00000
     11     -23.9957      2.00000
     12     -23.6430      2.00000
     13     -23.5749      2.00000
     14     -23.1678      2.00000
     15     -23.1568      2.00000
     16     -22.7322      2.00000
     17     -22.7073      2.00000
     18     -22.2868      2.00000
     19     -22.2633      2.00000
     20     -21.8462      2.00000
     21     -21.8146      2.00000
     22     -21.3894      2.00000
     23     -21.3860      2.00000
     24     -20.9897      2.00000
     25     -20.8935      2.00000
     26     -20.5648      2.00000
     27     -20.4223      2.00000
     28     -20.1065      2.00000
     29     -20.0490      2.00000
     30     -19.8328      2.00000
     31     -19.3063      2.00000
     32     -19.2994      2.00000
     33     -19.2037      2.00000
     34     -19.1523      2.00000
     35     -19.1010      2.00000
     36     -19.0494      2.00000
     37     -17.4525      2.00000
     38     -17.3698      2.00000
     39     -17.3404      2.00000
     40     -17.3326      2.00000
     41     -17.0709      2.00000
     42     -17.0331      2.00000
     43     -16.4330      2.00000
     44     -16.2268      2.00000
     45     -16.1889      2.00000
     46     -15.9034      2.00000
     47     -15.7497      2.00000
     48     -15.4386      2.00000
     49     -15.3168      2.00000
     50     -14.9332      2.00000
     51     -14.9175      2.00000
     52     -14.5081      2.00000
     53     -14.4662      2.00000
     54     -14.0569      2.00000
     55     -14.0272      2.00000
     56     -13.6078      2.00000
     57     -13.5864      2.00000
     58     -13.1553      2.00000
     59     -13.1537      2.00000
     60     -12.7472      2.00000
     61     -12.6701      2.00000
     62     -12.3184      2.00000
     63     -12.2050      2.00000
     64     -12.1808      2.00000
     65     -12.1227      2.00000
     66     -12.0355      2.00000
     67     -11.9659      2.00000
     68     -11.8929      2.00000
     69     -11.8579      2.00000
     70     -11.8554      2.00000
     71     -11.8209      2.00000
     72     -11.7969      2.00000
     73     -11.7015      2.00000
     74     -11.6428      2.00000
     75     -11.6051      2.00000
     76     -11.5641      2.00000
     77     -11.5536      2.00000
     78     -11.4974      2.00000
     79     -11.4208      2.00000
     80     -11.3907      2.00000
     81     -11.2022      2.00000
     82     -11.1912      2.00000
     83     -11.1188      2.00000
     84     -11.1012      2.00000
     85     -11.0849      2.00000
     86     -11.0757      2.00000
     87     -11.0157      2.00000
     88     -10.8230      2.00000
     89     -10.7925      2.00000
     90     -10.7641      2.00000
     91     -10.7580      2.00000
     92     -10.7266      2.00000
     93     -10.6983      2.00000
     94     -10.6122      2.00000
     95     -10.5872      2.00000
     96     -10.4672      2.00000
     97     -10.4428      2.00000
     98     -10.4159      2.00000
     99     -10.3801      2.00000
    100     -10.3703      2.00000
    101     -10.3212      2.00000
    102     -10.0625      2.00000
    103     -10.0159      2.00000
    104      -9.9716      2.00000
    105      -9.9520      2.00000
    106      -9.9034      2.00000
    107      -9.8830      2.00000
    108      -9.5928      2.00000
    109      -9.5572      2.00000
    110      -9.5333      2.00000
    111      -9.5027      2.00000
    112      -9.4748      2.00000
    113      -9.4533      2.00000
    114      -9.1256      2.00000
    115      -9.1184      2.00000
    116      -9.0822      2.00000
    117      -9.0734      2.00000
    118      -9.0336      2.00000
    119      -9.0147      2.00000
    120      -8.6891      2.00000
    121      -8.6686      2.00000
    122      -8.6413      2.00000
    123      -8.6312      2.00000
    124      -8.5904      2.00000
    125      -8.5643      2.00000
    126      -8.2457      2.00000
    127      -8.2233      2.00000
    128      -8.1975      2.00000
    129      -8.1879      2.00000
    130      -8.1475      2.00000
    131      -8.1154      2.00000
    132      -7.8028      2.00000
    133      -7.7805      2.00000
    134      -7.7561      2.00000
    135      -7.7350      2.00000
    136      -7.7045      2.00000
    137      -7.6865      2.00000
    138      -7.3705      2.00000
    139      -7.3429      2.00000
    140      -7.3245      2.00000
    141      -7.2934      2.00000
    142      -7.2801      2.00000
    143      -7.1711      2.00000
    144      -6.9466      2.00000
    145      -6.8990      2.00000
    146      -6.8819      2.00000
    147      -6.8499      2.00000
    148      -6.7953      2.00000
    149      -6.7211      2.00000
    150      -6.5154      2.00000
    151      -6.4934      2.00000
    152      -6.4363      2.00000
    153      -6.3857      2.00000
    154      -6.3747      2.00000
    155      -6.3291      2.00000
    156      -6.1987      2.00000
    157      -6.0478      2.00000
    158      -6.0105      2.00000
    159      -5.9860      2.00000
    160      -5.9431      2.00000
    161      -5.7378      2.00000
    162      -5.7007      2.00000
    163      -5.5077      2.00000
    164      -5.4274      2.00000
    165      -5.3016      2.00000
    166      -5.2853      2.00000
    167      -5.2486      2.00000
    168      -5.1993      2.00000
    169      -5.1625      2.00000
    170      -5.1135      2.00000
    171      -4.9554      2.00000
    172      -4.7964      1.99881
    173      -4.7815      1.99756
    174      -4.7745      1.99663
    175      -4.7400      1.98544
    176      -4.7297      1.97841
    177      -4.6716      1.85990
    178      -4.6549      1.78493
    179      -4.6302      1.62654
    180      -4.6144      1.49526
    181      -4.5124      0.43793
    182      -4.4308      0.05372
    183      -4.2378      0.00000
    184      -3.9935      0.00000
    185      -3.7658      0.00000
    186      -3.7225      0.00000
    187      -3.6321      0.00000
    188      -3.5665      0.00000
    189      -3.4922      0.00000
    190      -3.3327      0.00000
    191      -3.2509      0.00000
    192      -3.1966      0.00000
    193      -3.1491      0.00000
    194      -3.0981      0.00000
    195      -2.9256      0.00000
    196      -2.7261      0.00000
    197      -2.6517      0.00000
    198      -2.5891      0.00000
    199      -2.4655      0.00000
    200      -2.3947      0.00000
    201      -2.3610      0.00000
    202      -2.3369      0.00000
    203      -2.3172      0.00000
    204      -2.2867      0.00000
    205      -2.1882      0.00000
    206      -2.1098      0.00000
    207      -2.0098      0.00000
    208      -1.9767      0.00000
    209      -1.9393      0.00000
    210      -1.8872      0.00000
    211      -1.8539      0.00000
    212      -1.8175      0.00000
    213      -1.7415      0.00000
    214      -1.6439      0.00000
    215      -1.5479      0.00000
    216      -1.5069      0.00000
    217      -1.4771      0.00000
    218      -1.4433      0.00000
    219      -1.4258      0.00000
    220      -1.4114      0.00000
    221      -1.1712      0.00000
    222      -1.0860      0.00000
    223      -1.0634      0.00000
    224      -1.0460      0.00000
    225      -1.0054      0.00000
    226      -0.9929      0.00000
    227      -0.8912      0.00000
    228      -0.7721      0.00000
    229      -0.6341      0.00000
    230      -0.6109      0.00000
    231      -0.5720      0.00000
    232      -0.5607      0.00000
    233      -0.5463      0.00000
    234      -0.4543      0.00000
    235      -0.3403      0.00000
    236      -0.3215      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.7054      2.00000
      2     -25.5799      2.00000
      3     -25.5716      2.00000
      4     -25.5625      2.00000
      5     -25.3088      2.00000
      6     -25.2094      2.00000
      7     -24.7488      2.00000
      8     -24.4706      2.00000
      9     -24.4468      2.00000
     10     -24.1045      2.00000
     11     -23.9811      2.00000
     12     -23.6285      2.00000
     13     -23.5601      2.00000
     14     -23.1532      2.00000
     15     -23.1421      2.00000
     16     -22.7176      2.00000
     17     -22.6927      2.00000
     18     -22.2722      2.00000
     19     -22.2487      2.00000
     20     -21.8316      2.00000
     21     -21.7999      2.00000
     22     -21.3748      2.00000
     23     -21.3713      2.00000
     24     -20.9752      2.00000
     25     -20.8787      2.00000
     26     -20.5503      2.00000
     27     -20.4071      2.00000
     28     -20.0916      2.00000
     29     -20.0347      2.00000
     30     -19.8192      2.00000
     31     -19.2868      2.00000
     32     -19.2830      2.00000
     33     -19.1789      2.00000
     34     -19.1531      2.00000
     35     -19.0937      2.00000
     36     -19.0420      2.00000
     37     -17.4168      2.00000
     38     -17.3322      2.00000
     39     -17.3042      2.00000
     40     -17.2956      2.00000
     41     -17.0363      2.00000
     42     -16.9962      2.00000
     43     -16.3948      2.00000
     44     -16.1892      2.00000
     45     -16.1506      2.00000
     46     -15.8655      2.00000
     47     -15.7123      2.00000
     48     -15.4012      2.00000
     49     -15.2791      2.00000
     50     -14.8956      2.00000
     51     -14.8798      2.00000
     52     -14.4704      2.00000
     53     -14.4286      2.00000
     54     -14.0192      2.00000
     55     -13.9896      2.00000
     56     -13.5702      2.00000
     57     -13.5487      2.00000
     58     -13.1176      2.00000
     59     -13.1161      2.00000
     60     -12.7097      2.00000
     61     -12.6324      2.00000
     62     -12.2808      2.00000
     63     -12.1743      2.00000
     64     -12.1673      2.00000
     65     -12.1489      2.00000
     66     -12.0897      2.00000
     67     -12.0461      2.00000
     68     -11.9887      2.00000
     69     -11.9661      2.00000
     70     -11.8638      2.00000
     71     -11.8207      2.00000
     72     -11.8173      2.00000
     73     -11.7831      2.00000
     74     -11.7558      2.00000
     75     -11.6760      2.00000
     76     -11.6279      2.00000
     77     -11.5233      2.00000
     78     -11.5150      2.00000
     79     -11.4904      2.00000
     80     -11.4543      2.00000
     81     -11.3036      2.00000
     82     -11.2991      2.00000
     83     -11.1904      2.00000
     84     -11.1587      2.00000
     85     -11.0830      2.00000
     86     -11.0719      2.00000
     87     -10.9774      2.00000
     88     -10.8780      2.00000
     89     -10.8732      2.00000
     90     -10.7847      2.00000
     91     -10.7452      2.00000
     92     -10.7218      2.00000
     93     -10.6950      2.00000
     94     -10.5792      2.00000
     95     -10.5630      2.00000
     96     -10.5519      2.00000
     97     -10.5301      2.00000
     98     -10.5152      2.00000
     99     -10.4961      2.00000
    100     -10.3940      2.00000
    101     -10.3024      2.00000
    102     -10.1533      2.00000
    103     -10.1213      2.00000
    104     -10.0594      2.00000
    105     -10.0387      2.00000
    106      -9.9314      2.00000
    107      -9.8696      2.00000
    108      -9.6947      2.00000
    109      -9.6628      2.00000
    110      -9.6322      2.00000
    111      -9.6121      2.00000
    112      -9.4558      2.00000
    113      -9.4507      2.00000
    114      -9.2191      2.00000
    115      -9.2177      2.00000
    116      -9.1927      2.00000
    117      -9.1893      2.00000
    118      -9.0217      2.00000
    119      -9.0017      2.00000
    120      -8.7847      2.00000
    121      -8.7660      2.00000
    122      -8.7554      2.00000
    123      -8.7396      2.00000
    124      -8.5844      2.00000
    125      -8.5485      2.00000
    126      -8.3414      2.00000
    127      -8.3209      2.00000
    128      -8.3128      2.00000
    129      -8.2936      2.00000
    130      -8.1440      2.00000
    131      -8.0988      2.00000
    132      -7.9004      2.00000
    133      -7.8757      2.00000
    134      -7.8697      2.00000
    135      -7.8456      2.00000
    136      -7.6883      2.00000
    137      -7.6802      2.00000
    138      -7.4471      2.00000
    139      -7.4418      2.00000
    140      -7.4185      2.00000
    141      -7.4156      2.00000
    142      -7.3046      2.00000
    143      -7.1494      2.00000
    144      -7.0362      2.00000
    145      -7.0117      2.00000
    146      -6.9600      2.00000
    147      -6.9328      2.00000
    148      -6.8486      2.00000
    149      -6.7022      2.00000
    150      -6.6146      2.00000
    151      -6.5865      2.00000
    152      -6.4934      2.00000
    153      -6.4753      2.00000
    154      -6.4219      2.00000
    155      -6.3439      2.00000
    156      -6.1859      2.00000
    157      -6.1448      2.00000
    158      -6.1273      2.00000
    159      -6.0920      2.00000
    160      -6.0427      2.00000
    161      -5.8243      2.00000
    162      -5.7983      2.00000
    163      -5.5009      2.00000
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    165      -5.4170      2.00000
    166      -5.3792      2.00000
    167      -5.3465      2.00000
    168      -5.2801      2.00000
    169      -5.2138      2.00000
    170      -5.1645      2.00000
    171      -4.9766      2.00000
    172      -4.8559      1.99996
    173      -4.7933      1.99861
    174      -4.7770      1.99699
    175      -4.7536      1.99160
    176      -4.7494      1.99002
    177      -4.7195      1.96873
    178      -4.7129      1.96066
    179      -4.6809      1.89217
    180      -4.6629      1.82380
    181      -4.5412      0.71302
    182      -4.3820      0.00880
    183      -4.3024      0.00018
    184      -4.1080      0.00000
    185      -3.9970      0.00000
    186      -3.7959      0.00000
    187      -3.7356      0.00000
    188      -3.6376      0.00000
    189      -3.5158      0.00000
    190      -3.4896      0.00000
    191      -3.3094      0.00000
    192      -3.1751      0.00000
    193      -2.9744      0.00000
    194      -2.8508      0.00000
    195      -2.7839      0.00000
    196      -2.6660      0.00000
    197      -2.6045      0.00000
    198      -2.4884      0.00000
    199      -2.4600      0.00000
    200      -2.3761      0.00000
    201      -2.2608      0.00000
    202      -2.1896      0.00000
    203      -2.1707      0.00000
    204      -2.0210      0.00000
    205      -1.9633      0.00000
    206      -1.8734      0.00000
    207      -1.8086      0.00000
    208      -1.7264      0.00000
    209      -1.7065      0.00000
    210      -1.5573      0.00000
    211      -1.5454      0.00000
    212      -1.5323      0.00000
    213      -1.5151      0.00000
    214      -1.3072      0.00000
    215      -1.2856      0.00000
    216      -1.2794      0.00000
    217      -1.1871      0.00000
    218      -1.1093      0.00000
    219      -1.0866      0.00000
    220      -0.9459      0.00000
    221      -0.9185      0.00000
    222      -0.8642      0.00000
    223      -0.8383      0.00000
    224      -0.7833      0.00000
    225      -0.6678      0.00000
    226      -0.6596      0.00000
    227      -0.6387      0.00000
    228      -0.5351      0.00000
    229      -0.4287      0.00000
    230      -0.4174      0.00000
    231      -0.3940      0.00000
    232      -0.3803      0.00000
    233      -0.2281      0.00000
    234      -0.2129      0.00000
    235      -0.1994      0.00000
    236      -0.1226      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.7441      2.00000
      2     -25.6079      2.00000
      3     -25.5922      2.00000
      4     -25.5859      2.00000
      5     -25.3274      2.00000
      6     -25.2292      2.00000
      7     -24.7746      2.00000
      8     -24.4936      2.00000
      9     -24.4714      2.00000
     10     -24.1276      2.00000
     11     -24.0048      2.00000
     12     -23.6519      2.00000
     13     -23.5839      2.00000
     14     -23.1767      2.00000
     15     -23.1658      2.00000
     16     -22.7411      2.00000
     17     -22.7163      2.00000
     18     -22.2958      2.00000
     19     -22.2723      2.00000
     20     -21.8551      2.00000
     21     -21.8236      2.00000
     22     -21.3983      2.00000
     23     -21.3950      2.00000
     24     -20.9986      2.00000
     25     -20.9025      2.00000
     26     -20.5737      2.00000
     27     -20.4316      2.00000
     28     -20.1156      2.00000
     29     -20.0579      2.00000
     30     -19.8412      2.00000
     31     -19.3178      2.00000
     32     -19.3096      2.00000
     33     -19.2163      2.00000
     34     -19.1547      2.00000
     35     -19.1055      2.00000
     36     -19.0539      2.00000
     37     -17.4744      2.00000
     38     -17.3927      2.00000
     39     -17.3625      2.00000
     40     -17.3546      2.00000
     41     -17.0933      2.00000
     42     -17.0540      2.00000
     43     -16.4563      2.00000
     44     -16.2497      2.00000
     45     -16.2120      2.00000
     46     -15.9262      2.00000
     47     -15.7725      2.00000
     48     -15.4613      2.00000
     49     -15.3397      2.00000
     50     -14.9561      2.00000
     51     -14.9403      2.00000
     52     -14.5309      2.00000
     53     -14.4891      2.00000
     54     -14.0796      2.00000
     55     -14.0501      2.00000
     56     -13.6306      2.00000
     57     -13.6093      2.00000
     58     -13.1781      2.00000
     59     -13.1766      2.00000
     60     -12.7700      2.00000
     61     -12.6931      2.00000
     62     -12.3411      2.00000
     63     -12.2288      2.00000
     64     -12.2143      2.00000
     65     -12.1296      2.00000
     66     -12.0639      2.00000
     67     -11.9740      2.00000
     68     -11.8801      2.00000
     69     -11.8563      2.00000
     70     -11.8436      2.00000
     71     -11.7724      2.00000
     72     -11.6882      2.00000
     73     -11.6289      2.00000
     74     -11.6085      2.00000
     75     -11.5764      2.00000
     76     -11.5220      2.00000
     77     -11.4752      2.00000
     78     -11.4071      2.00000
     79     -11.3944      2.00000
     80     -11.3244      2.00000
     81     -11.1897      2.00000
     82     -11.1423      2.00000
     83     -11.1148      2.00000
     84     -11.0742      2.00000
     85     -11.0701      2.00000
     86     -11.0383      2.00000
     87     -10.9764      2.00000
     88     -10.8259      2.00000
     89     -10.8137      2.00000
     90     -10.7877      2.00000
     91     -10.7471      2.00000
     92     -10.7230      2.00000
     93     -10.6346      2.00000
     94     -10.6061      2.00000
     95     -10.5735      2.00000
     96     -10.4702      2.00000
     97     -10.4221      2.00000
     98     -10.3807      2.00000
     99     -10.3323      2.00000
    100     -10.2703      2.00000
    101     -10.2611      2.00000
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    144      -6.9296      2.00000
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    170      -5.0584      2.00000
    171      -4.8991      2.00000
    172      -4.8039      1.99918
    173      -4.7897      1.99834
    174      -4.7549      1.99204
    175      -4.7104      1.95715
    176      -4.6996      1.93883
    177      -4.6955      1.93042
    178      -4.6273      1.60407
    179      -4.6264      1.59744
    180      -4.6205      1.54854
    181      -4.6094      1.44941
    182      -4.5945      1.29984
    183      -4.2738      0.00003
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    196      -2.8603      0.00000
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    207      -2.0903      0.00000
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 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
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      2     -25.5963      2.00000
      3     -25.5835      2.00000
      4     -25.5787      2.00000
      5     -25.3202      2.00000
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      7     -24.7648      2.00000
      8     -24.4848      2.00000
      9     -24.4620      2.00000
     10     -24.1188      2.00000
     11     -23.9957      2.00000
     12     -23.6430      2.00000
     13     -23.5749      2.00000
     14     -23.1678      2.00000
     15     -23.1568      2.00000
     16     -22.7322      2.00000
     17     -22.7073      2.00000
     18     -22.2868      2.00000
     19     -22.2633      2.00000
     20     -21.8462      2.00000
     21     -21.8146      2.00000
     22     -21.3894      2.00000
     23     -21.3860      2.00000
     24     -20.9897      2.00000
     25     -20.8935      2.00000
     26     -20.5648      2.00000
     27     -20.4223      2.00000
     28     -20.1065      2.00000
     29     -20.0490      2.00000
     30     -19.8328      2.00000
     31     -19.3062      2.00000
     32     -19.2995      2.00000
     33     -19.2037      2.00000
     34     -19.1523      2.00000
     35     -19.1010      2.00000
     36     -19.0494      2.00000
     37     -17.4525      2.00000
     38     -17.3698      2.00000
     39     -17.3405      2.00000
     40     -17.3325      2.00000
     41     -17.0709      2.00000
     42     -17.0331      2.00000
     43     -16.4330      2.00000
     44     -16.2268      2.00000
     45     -16.1889      2.00000
     46     -15.9034      2.00000
     47     -15.7497      2.00000
     48     -15.4386      2.00000
     49     -15.3168      2.00000
     50     -14.9332      2.00000
     51     -14.9175      2.00000
     52     -14.5081      2.00000
     53     -14.4662      2.00000
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     55     -14.0272      2.00000
     56     -13.6078      2.00000
     57     -13.5864      2.00000
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     59     -13.1538      2.00000
     60     -12.7472      2.00000
     61     -12.6701      2.00000
     62     -12.3184      2.00000
     63     -12.2050      2.00000
     64     -12.1792      2.00000
     65     -12.1245      2.00000
     66     -12.0314      2.00000
     67     -11.9643      2.00000
     68     -11.8973      2.00000
     69     -11.8656      2.00000
     70     -11.8571      2.00000
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     81     -11.2017      2.00000
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     83     -11.1187      2.00000
     84     -11.0982      2.00000
     85     -11.0881      2.00000
     86     -11.0746      2.00000
     87     -11.0157      2.00000
     88     -10.8233      2.00000
     89     -10.7917      2.00000
     90     -10.7642      2.00000
     91     -10.7582      2.00000
     92     -10.7266      2.00000
     93     -10.6989      2.00000
     94     -10.6122      2.00000
     95     -10.5872      2.00000
     96     -10.4688      2.00000
     97     -10.4379      2.00000
     98     -10.4197      2.00000
     99     -10.3815      2.00000
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    180      -4.6178      1.52573
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 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
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      2     -25.5799      2.00000
      3     -25.5716      2.00000
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      5     -25.3088      2.00000
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     10     -24.1045      2.00000
     11     -23.9811      2.00000
     12     -23.6285      2.00000
     13     -23.5601      2.00000
     14     -23.1532      2.00000
     15     -23.1421      2.00000
     16     -22.7176      2.00000
     17     -22.6927      2.00000
     18     -22.2722      2.00000
     19     -22.2487      2.00000
     20     -21.8316      2.00000
     21     -21.7999      2.00000
     22     -21.3748      2.00000
     23     -21.3713      2.00000
     24     -20.9752      2.00000
     25     -20.8787      2.00000
     26     -20.5503      2.00000
     27     -20.4071      2.00000
     28     -20.0916      2.00000
     29     -20.0347      2.00000
     30     -19.8192      2.00000
     31     -19.2868      2.00000
     32     -19.2830      2.00000
     33     -19.1789      2.00000
     34     -19.1531      2.00000
     35     -19.0937      2.00000
     36     -19.0420      2.00000
     37     -17.4168      2.00000
     38     -17.3322      2.00000
     39     -17.3040      2.00000
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     41     -17.0363      2.00000
     42     -16.9962      2.00000
     43     -16.3948      2.00000
     44     -16.1892      2.00000
     45     -16.1506      2.00000
     46     -15.8655      2.00000
     47     -15.7123      2.00000
     48     -15.4012      2.00000
     49     -15.2791      2.00000
     50     -14.8956      2.00000
     51     -14.8798      2.00000
     52     -14.4704      2.00000
     53     -14.4286      2.00000
     54     -14.0192      2.00000
     55     -13.9896      2.00000
     56     -13.5702      2.00000
     57     -13.5487      2.00000
     58     -13.1176      2.00000
     59     -13.1161      2.00000
     60     -12.7097      2.00000
     61     -12.6324      2.00000
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     63     -12.1757      2.00000
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     65     -12.1517      2.00000
     66     -12.0941      2.00000
     67     -12.0461      2.00000
     68     -11.9883      2.00000
     69     -11.9350      2.00000
     70     -11.8751      2.00000
     71     -11.8329      2.00000
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     73     -11.7832      2.00000
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     77     -11.5203      2.00000
     78     -11.5131      2.00000
     79     -11.4800      2.00000
     80     -11.4566      2.00000
     81     -11.3051      2.00000
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     84     -11.1581      2.00000
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     87     -10.9774      2.00000
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     95     -10.5633      2.00000
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    181      -4.5475      0.77972
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    197      -2.6139      0.00000
    198      -2.5457      0.00000
    199      -2.4837      0.00000
    200      -2.3934      0.00000
    201      -2.2426      0.00000
    202      -2.1659      0.00000
    203      -2.1093      0.00000
    204      -2.0458      0.00000
    205      -1.9723      0.00000
    206      -1.9176      0.00000
    207      -1.7935      0.00000
    208      -1.7042      0.00000
    209      -1.6928      0.00000
    210      -1.5759      0.00000
    211      -1.5584      0.00000
    212      -1.5217      0.00000
    213      -1.4631      0.00000
    214      -1.3448      0.00000
    215      -1.2849      0.00000
    216      -1.2719      0.00000
    217      -1.1915      0.00000
    218      -1.1227      0.00000
    219      -1.1060      0.00000
    220      -1.0693      0.00000
    221      -0.8736      0.00000
    222      -0.8350      0.00000
    223      -0.8198      0.00000
    224      -0.7553      0.00000
    225      -0.6893      0.00000
    226      -0.6784      0.00000
    227      -0.6575      0.00000
    228      -0.5073      0.00000
    229      -0.4395      0.00000
    230      -0.4006      0.00000
    231      -0.3802      0.00000
    232      -0.2957      0.00000
    233      -0.2336      0.00000
    234      -0.2208      0.00000
    235      -0.2073      0.00000
    236      -0.1073      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
 10.515  13.991   0.001  -0.002   0.000  -0.006   0.012  -0.000
 13.991  18.613   0.002  -0.003   0.000  -0.007   0.016  -0.000
  0.001   0.002  -4.591   0.009   0.000   8.978  -0.014  -0.000
 -0.002  -0.003   0.009  -4.620   0.000  -0.014   9.023  -0.000
  0.000   0.000   0.000   0.000  -4.589  -0.000  -0.000   8.975
 -0.006  -0.007   8.978  -0.014  -0.000 -19.708   0.021   0.000
  0.012   0.016  -0.014   9.023  -0.000   0.021 -19.776   0.000
 -0.000  -0.000  -0.000  -0.000   8.975   0.000   0.000 -19.704
 total augmentation occupancy for first ion, spin component:            1
  8.631  -3.884   0.355  -1.133   0.000   0.065  -0.212   0.000
 -3.884   1.869  -0.226   0.696   0.000  -0.039   0.128   0.000
  0.355  -0.226   1.313  -0.306   0.000   0.087  -0.047   0.000
 -1.133   0.696  -0.306   2.224   0.000  -0.047   0.233   0.000
  0.000   0.000   0.000   0.000   1.212   0.000   0.000   0.074
  0.065  -0.039   0.087  -0.047   0.000   0.007  -0.007   0.000
 -0.212   0.128  -0.047   0.233   0.000  -0.007   0.028   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.005


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


    CHARGE:  cpu time      1.5651: real time      1.5775
    FORLOC:  cpu time      0.2103: real time      0.2118
    FORNL :  cpu time     39.2096: real time     39.4792
    STRESS:  cpu time     35.0476: real time     35.4069
    FORCOR:  cpu time      0.5380: real time      0.5432
    FORHAR:  cpu time      0.3046: real time      0.3068
    MIXING:  cpu time      0.0279: real time      0.0281
    OFIELD:  cpu time      0.0003: real time      0.0011

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

         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)   -6.80091

 E6    (eV) :    -5.0788
 E8    (eV) :    -1.7221
 % E8        : 25.32
    FORVDW:  cpu time      0.9278: real time      0.9357

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   144.32299   144.32299   144.32299
  Ewald  429480.29442429902.16694************    -0.00000 -2967.62782     0.00000
  Hartree435543.90644435283.39010************     0.00000  -864.01888    -0.00000
  E(xc)   -1408.04192 -1403.05859 -1359.87131     0.00000   -14.15975    -0.00000
  Local  ************************858231.07050     0.00000  3492.11526    -0.00000
  n-local  -497.65472  -513.72593  -676.71321     0.03240    53.13496     0.00672
  augment    20.08342    20.09674    19.17849    -0.00000     0.28274    -0.00000
  Kinetic  6295.01703  6207.13654  5299.02261    -0.10697   296.16878    -0.03082
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.78106    -8.40874    -7.08560    -0.00000    -0.22441    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.84729     1.19661    13.86183     0.00000    -4.32911     0.00000
  in kB      -0.33954     0.47953     5.55503     0.00000    -1.73486     0.00000
  external pressure =        1.90 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     3998.02
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000 -0.000000000
     0.000000000 14.888182888  0.000000000    -0.000000000  0.067167364  0.019986779
     0.000000000-19.884255219 66.822824228     0.000000000  0.000000000  0.014964947

  length of vectors
     4.018630062 14.888182888 69.718530129     0.248841019  0.070078000  0.014964947


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.117E-15 -.414E+01 -.128E+04   0.449E-14 0.217E+01 0.129E+04   0.000E+00 0.167E+01 -.377E+01   0.731E-14 -.181E-04 -.791E-04
   0.410E-14 0.528E+02 -.945E+03   -.683E-14 -.544E+02 0.951E+03   0.000E+00 0.169E+01 -.564E+01   0.944E-14 0.126E-04 -.225E-04
   -.178E-14 0.258E+02 0.759E+03   -.926E-15 -.274E+02 -.753E+03   0.000E+00 0.160E+01 -.503E+01   -.107E-13 -.455E-05 0.378E-04
   0.388E-13 0.394E+02 0.441E+03   -.717E-14 -.410E+02 -.435E+03   0.000E+00 0.167E+01 -.549E+01   -.107E-13 -.991E-05 0.493E-04
   0.271E-14 0.491E+02 0.590E+03   -.130E-13 -.507E+02 -.584E+03   0.000E+00 0.172E+01 -.563E+01   -.120E-13 0.503E-05 0.244E-04
   0.388E-13 0.414E+02 0.279E+03   -.334E-14 -.430E+02 -.274E+03   0.000E+00 0.170E+01 -.559E+01   -.893E-14 -.211E-05 0.800E-04
   0.262E-14 0.408E+02 -.485E+03   -.879E-14 -.424E+02 0.491E+03   0.000E+00 0.168E+01 -.556E+01   -.106E-13 -.141E-05 0.773E-04
   0.148E-14 0.373E+02 0.429E+03   -.699E-14 -.389E+02 -.423E+03   0.000E+00 0.170E+01 -.559E+01   -.189E-13 0.646E-05 0.348E-04
   0.293E-13 0.367E+02 0.126E+03   -.528E-16 -.383E+02 -.121E+03   0.000E+00 0.168E+01 -.555E+01   0.436E-14 0.340E-05 0.103E-03
   0.541E-13 0.570E+02 -.113E+04   -.661E-14 -.581E+02 0.114E+04   0.000E+00 0.118E+01 -.395E+01   0.270E-14 0.775E-06 -.635E-04
   0.207E-14 0.359E+02 -.803E+03   0.348E-14 -.375E+02 0.808E+03   0.000E+00 0.168E+01 -.546E+01   0.884E-14 -.116E-04 -.672E-05
   0.539E-13 0.684E+02 -.123E+04   -.173E-14 -.696E+02 0.124E+04   0.000E+00 0.127E+01 -.427E+01   0.721E-14 0.203E-04 -.668E-04
   0.122E-14 0.353E+02 0.283E+03   -.352E-14 -.368E+02 -.277E+03   0.000E+00 0.167E+01 -.549E+01   -.124E-13 0.274E-06 0.630E-04
   -.214E-14 0.400E+02 0.128E+03   -.811E-14 -.416E+02 -.123E+03   0.000E+00 0.168E+01 -.554E+01   -.707E-14 -.180E-04 0.104E-03
   0.386E-13 0.399E+02 -.180E+03   -.421E-14 -.414E+02 0.185E+03   0.000E+00 0.168E+01 -.554E+01   -.723E-14 -.153E-04 0.953E-04
   -.284E-16 0.389E+02 -.266E+02   -.896E-14 -.405E+02 0.324E+02   0.000E+00 0.169E+01 -.557E+01   -.239E-14 0.825E-05 0.836E-04
   0.409E-13 0.379E+02 -.332E+03   -.704E-15 -.395E+02 0.338E+03   0.000E+00 0.169E+01 -.557E+01   -.818E-14 0.160E-04 0.911E-04
   0.548E-13 0.225E+02 -.947E+03   -.741E-14 -.241E+02 0.953E+03   0.000E+00 0.173E+01 -.559E+01   0.511E-14 -.109E-04 -.337E-04
   0.441E-14 0.344E+02 -.637E+03   -.186E-14 -.360E+02 0.643E+03   0.000E+00 0.171E+01 -.561E+01   0.297E-14 0.114E-04 0.487E-04
   -.103E-14 0.369E+02 -.179E+03   -.231E-14 -.385E+02 0.185E+03   0.000E+00 0.169E+01 -.554E+01   -.574E-14 0.118E-04 0.972E-04
   0.447E-13 0.359E+02 -.488E+03   -.809E-14 -.375E+02 0.494E+03   0.000E+00 0.169E+01 -.554E+01   -.260E-14 0.818E-06 0.682E-04
   0.631E-15 0.389E+02 -.334E+03   0.115E-14 -.405E+02 0.340E+03   0.000E+00 0.168E+01 -.552E+01   -.625E-14 -.152E-04 0.868E-04
   0.474E-13 0.426E+02 -.643E+03   -.506E-14 -.441E+02 0.649E+03   0.000E+00 0.165E+01 -.544E+01   0.457E-15 -.109E-04 0.382E-04
   0.359E-13 0.378E+02 -.255E+02   -.942E-14 -.394E+02 0.312E+02   0.000E+00 0.168E+01 -.552E+01   -.358E-14 -.608E-05 0.992E-04
   0.501E-13 0.285E+02 0.586E+03   0.309E-14 -.300E+02 -.580E+03   0.000E+00 0.168E+01 -.555E+01   -.101E-13 -.684E-05 0.378E-04
   0.449E-13 0.407E+02 -.786E+03   -.266E-15 -.423E+02 0.792E+03   0.000E+00 0.168E+01 -.557E+01   0.898E-14 0.118E-04 0.211E-04
   -.465E-15 0.910E+02 -.137E+04   0.136E-14 -.924E+02 0.137E+04   0.000E+00 0.973E+00 -.318E+01   0.588E-14 0.259E-04 -.953E-04
   -.527E-14 0.198E+02 0.875E+03   -.951E-14 -.215E+02 -.869E+03   0.000E+00 0.162E+01 -.539E+01   -.188E-13 -.119E-04 0.391E-04
   -.287E-14 0.296E+02 -.108E+04   -.309E-14 -.312E+02 0.108E+04   0.000E+00 0.176E+01 -.582E+01   0.600E-14 -.508E-05 -.483E-04
   0.308E-14 0.561E+02 -.141E+04   -.825E-15 -.575E+02 0.142E+04   0.000E+00 0.724E+00 -.294E+01   0.635E-14 0.507E-05 -.124E-03
   0.447E-13 0.647E+02 0.920E+03   -.561E-14 -.662E+02 -.914E+03   0.000E+00 0.133E+01 -.534E+01   -.180E-13 0.357E-05 0.379E-04
   0.489E-13 -.538E+01 0.104E+04   -.101E-13 0.341E+01 -.103E+04   0.000E+00 0.161E+01 -.543E+01   -.250E-13 -.186E-04 0.558E-04
   0.250E-14 0.864E+02 0.102E+04   -.972E-14 -.880E+02 -.101E+04   0.000E+00 0.132E+01 -.571E+01   -.205E-13 0.328E-05 0.675E-04
   0.384E-13 0.465E+02 0.726E+03   -.694E-15 -.481E+02 -.720E+03   0.000E+00 0.175E+01 -.574E+01   -.169E-13 0.110E-04 0.247E-04
   0.360E-13 -.216E+02 -.136E+04   -.176E-14 0.195E+02 0.136E+04   0.000E+00 0.169E+01 -.373E+01   0.150E-13 -.187E-04 -.874E-04
   0.599E-13 0.313E+02 0.111E+04   -.626E-14 -.334E+02 -.110E+04   0.000E+00 0.163E+01 -.555E+01   -.283E-13 0.109E-04 0.265E-04
   0.919E-14 0.100E+02 0.256E+03   0.325E-15 -.116E+02 -.251E+03   0.000E+00 0.173E+01 -.578E+01   -.333E-14 0.389E-05 0.811E-05
   0.654E-15 0.103E+02 -.150E+03   -.508E-14 -.120E+02 0.156E+03   0.000E+00 0.172E+01 -.574E+01   -.145E-14 -.637E-06 0.159E-04
   0.130E-15 0.964E+01 0.303E+01   -.239E-14 -.113E+02 0.241E+01   0.000E+00 0.172E+01 -.574E+01   -.956E-15 -.340E-05 0.213E-04
   0.441E-14 0.980E+01 -.739E+02   -.184E-14 -.114E+02 0.794E+02   0.000E+00 0.172E+01 -.574E+01   -.173E-15 -.458E-05 0.244E-04
   0.820E-14 0.107E+02 -.225E+03   -.376E-14 -.123E+02 0.230E+03   0.000E+00 0.172E+01 -.575E+01   0.114E-14 0.313E-05 -.126E-05
   0.770E-14 0.109E+02 -.190E+03   -.160E-14 -.125E+02 0.196E+03   0.000E+00 0.172E+01 -.574E+01   -.320E-15 -.189E-05 0.206E-05
   -.171E-15 0.945E+01 -.113E+03   -.268E-14 -.111E+02 0.118E+03   0.000E+00 0.172E+01 -.574E+01   -.422E-15 -.373E-05 0.189E-04
   0.725E-14 0.334E+01 -.265E+03   -.237E-15 -.499E+01 0.270E+03   0.000E+00 0.173E+01 -.574E+01   0.800E-15 -.352E-05 -.160E-04
   0.713E-15 0.803E+01 -.188E+03   -.741E-15 -.966E+01 0.193E+03   0.000E+00 0.172E+01 -.574E+01   0.613E-15 0.211E-05 0.567E-05
   -.256E-15 0.254E+02 -.360E+03   -.558E-15 -.269E+02 0.366E+03   0.000E+00 0.168E+01 -.565E+01   -.286E-14 0.559E-05 -.269E-04
   -.396E-16 0.956E+01 -.355E+02   -.488E-14 -.112E+02 0.409E+02   0.000E+00 0.172E+01 -.574E+01   0.367E-15 0.107E-05 0.238E-04
   0.550E-14 0.930E+01 -.112E+03   -.386E-14 -.109E+02 0.117E+03   0.000E+00 0.172E+01 -.574E+01   -.360E-15 0.327E-05 0.219E-04
   0.870E-14 0.139E+01 0.232E+03   -.215E-14 -.300E+01 -.227E+03   0.000E+00 0.172E+01 -.578E+01   -.279E-14 -.490E-05 0.147E-04
   -.192E-15 0.745E+01 -.294E+03   -.124E-14 -.911E+01 0.300E+03   0.000E+00 0.172E+01 -.575E+01   0.261E-15 -.208E-05 -.165E-04
   0.302E-14 -.470E+01 -.362E+03   0.399E-15 0.318E+01 0.368E+03   0.000E+00 0.174E+01 -.566E+01   -.429E-15 -.369E-05 -.262E-04
   -.176E-15 -.303E+01 -.350E+03   -.206E-14 0.154E+01 0.355E+03   0.000E+00 0.172E+01 -.567E+01   -.139E-14 -.497E-05 -.208E-04
   0.615E-14 0.834E+01 -.151E+03   -.911E-15 -.997E+01 0.157E+03   0.000E+00 0.172E+01 -.574E+01   -.264E-15 0.177E-06 0.115E-04
   0.319E-15 0.894E+01 -.738E+02   -.766E-15 -.106E+02 0.792E+02   0.000E+00 0.172E+01 -.574E+01   -.153E-16 0.402E-05 0.234E-04
   -.319E-15 0.683E+01 0.191E+03   -.550E-14 -.843E+01 -.185E+03   0.000E+00 0.171E+01 -.574E+01   -.216E-14 -.184E-05 0.854E-05
   0.695E-14 0.992E+01 0.411E+02   -.512E-15 -.115E+02 -.356E+02   0.000E+00 0.172E+01 -.574E+01   -.159E-14 0.888E-06 0.142E-04
   0.597E-14 0.918E+01 -.355E+02   -.109E-14 -.108E+02 0.409E+02   0.000E+00 0.172E+01 -.574E+01   -.199E-15 -.127E-05 0.259E-04
   -.374E-15 0.881E+01 0.415E+02   -.671E-15 -.104E+02 -.360E+02   0.000E+00 0.172E+01 -.574E+01   -.242E-14 -.931E-09 0.215E-04
   0.787E-15 0.182E+02 -.364E+03   -.947E-16 -.197E+02 0.369E+03   0.000E+00 0.170E+01 -.561E+01   -.287E-14 0.251E-05 -.338E-04
   0.737E-14 0.910E+01 0.276E+01   -.390E-14 -.107E+02 0.268E+01   0.000E+00 0.172E+01 -.574E+01   0.259E-15 0.490E-05 0.182E-04
   0.410E-15 0.933E+01 0.788E+02   -.518E-14 -.109E+02 -.733E+02   0.000E+00 0.172E+01 -.575E+01   -.332E-14 0.186E-05 0.127E-04
   0.528E-14 0.127E+02 0.200E+03   -.351E-14 -.143E+02 -.194E+03   0.000E+00 0.172E+01 -.574E+01   -.173E-14 0.815E-06 0.904E-05
   0.644E-14 0.781E+01 0.117E+03   -.387E-14 -.941E+01 -.112E+03   0.000E+00 0.172E+01 -.574E+01   -.724E-15 0.203E-06 0.757E-05
   0.329E-15 0.786E+01 -.231E+03   -.178E-14 -.949E+01 0.236E+03   0.000E+00 0.173E+01 -.574E+01   0.144E-14 -.304E-05 -.994E-05
   0.924E-14 0.181E+02 -.322E+03   -.205E-14 -.196E+02 0.327E+03   0.000E+00 0.168E+01 -.567E+01   -.571E-15 0.291E-06 -.202E-04
   -.451E-15 0.148E+02 -.265E+03   -.453E-14 -.164E+02 0.271E+03   0.000E+00 0.171E+01 -.575E+01   0.146E-14 0.457E-05 -.122E-04
   0.653E-15 0.110E+02 0.119E+03   -.225E-14 -.127E+02 -.113E+03   0.000E+00 0.172E+01 -.574E+01   -.145E-14 0.634E-06 0.838E-05
   0.138E-14 0.230E+02 -.342E+03   -.330E-14 -.246E+02 0.347E+03   0.000E+00 0.168E+01 -.567E+01   -.381E-16 0.628E-05 -.222E-04
   0.637E-14 0.111E+02 0.154E+03   -.663E-15 -.127E+02 -.149E+03   0.000E+00 0.172E+01 -.575E+01   -.190E-14 0.314E-05 0.403E-05
   0.559E-14 0.940E+01 0.806E+02   -.108E-14 -.110E+02 -.752E+02   0.000E+00 0.172E+01 -.574E+01   -.127E-14 -.313E-05 0.173E-04
   -.616E-15 0.180E+02 0.230E+03   -.226E-14 -.198E+02 -.225E+03   0.000E+00 0.173E+01 -.576E+01   -.187E-14 0.126E-05 0.155E-04
   -.653E-15 0.727E+01 0.159E+03   -.372E-14 -.885E+01 -.153E+03   0.000E+00 0.172E+01 -.572E+01   -.642E-15 -.209E-05 0.113E-04
   0.166E-14 -.691E+02 -.115E+04   0.299E-14 0.800E+02 0.111E+04   0.000E+00 -.104E+02 0.373E+02   0.409E-13 -.190E-04 -.926E-04
   0.726E-13 -.389E+02 -.533E+03   0.651E-14 0.500E+02 0.497E+03   0.000E+00 -.108E+02 0.370E+02   0.350E-13 0.145E-04 0.639E-04
   0.780E-13 -.254E+02 -.943E+03   0.121E-13 0.367E+02 0.905E+03   0.000E+00 -.111E+02 0.375E+02   0.245E-13 -.615E-06 -.556E-04
   0.317E-15 -.499E+02 -.906E+03   0.886E-14 0.609E+02 0.869E+03   0.000E+00 -.108E+02 0.368E+02   0.346E-13 0.857E-06 -.315E-04
   0.390E-14 0.122E+02 -.130E+04   0.266E-14 -.763E+00 0.126E+04   0.000E+00 -.108E+02 0.363E+02   0.411E-13 0.310E-04 -.101E-03
   0.902E-13 -.194E+02 -.109E+04   0.778E-14 0.305E+02 0.105E+04   0.000E+00 -.110E+02 0.371E+02   0.373E-13 0.214E-04 -.612E-04
   0.291E-14 -.286E+02 -.729E+03   0.109E-13 0.396E+02 0.692E+03   0.000E+00 -.109E+02 0.369E+02   0.333E-13 0.800E-05 0.103E-04
   0.632E-13 -.522E+02 -.734E+03   0.229E-15 0.632E+02 0.697E+03   0.000E+00 -.108E+02 0.370E+02   0.283E-13 -.662E-05 -.375E-05
   0.645E-13 -.405E+02 0.421E+03   0.607E-14 0.515E+02 -.458E+03   0.000E+00 -.108E+02 0.371E+02   0.800E-14 -.848E-05 0.110E-03
   -.162E-14 -.408E+02 -.547E+03   0.398E-14 0.519E+02 0.510E+03   0.000E+00 -.108E+02 0.371E+02   0.308E-13 -.145E-04 0.337E-04
   -.344E-15 0.333E+02 0.169E+04   0.752E-14 -.228E+02 -.173E+04   0.000E+00 -.983E+01 0.397E+02   -.222E-13 0.208E-04 0.176E-04
   0.439E-13 -.641E+02 0.175E+04   0.783E-14 0.770E+02 -.179E+04   0.000E+00 -.122E+02 0.406E+02   -.353E-13 -.604E-07 0.456E-04
   -.577E-15 -.818E+02 0.155E+04   0.544E-14 0.935E+02 -.158E+04   0.000E+00 -.114E+02 0.382E+02   -.212E-13 -.202E-04 0.411E-04
   0.842E-13 -.107E+03 0.170E+04   0.369E-14 0.120E+03 -.174E+04   0.000E+00 -.120E+02 0.404E+02   -.290E-13 -.493E-05 0.113E-04
   -.154E-14 -.655E+02 0.142E+04   0.140E-13 0.774E+02 -.146E+04   0.000E+00 -.116E+02 0.385E+02   -.110E-13 0.519E-07 0.495E-04
   0.791E-13 0.137E+02 0.160E+04   0.644E-14 -.317E+01 -.164E+04   0.000E+00 -.998E+01 0.394E+02   -.217E-13 -.359E-05 0.516E-04
   0.817E-15 -.184E+02 0.119E+04   0.355E-14 0.293E+02 -.122E+04   0.000E+00 -.107E+02 0.369E+02   -.564E-14 0.101E-04 0.322E-04
   0.631E-13 -.292E+02 0.135E+04   0.109E-13 0.402E+02 -.138E+04   0.000E+00 -.108E+02 0.367E+02   -.190E-13 0.148E-04 0.444E-04
   -.109E-14 -.434E+02 0.985E+03   0.150E-13 0.545E+02 -.102E+04   0.000E+00 -.109E+02 0.369E+02   -.114E-13 0.418E-05 0.311E-04
   0.644E-13 -.595E+02 0.118E+04   0.973E-14 0.706E+02 -.122E+04   0.000E+00 -.109E+02 0.369E+02   -.443E-14 -.155E-04 0.526E-04
   -.432E-14 -.455E+02 0.807E+03   0.129E-13 0.565E+02 -.844E+03   0.000E+00 -.109E+02 0.371E+02   0.148E-14 -.515E-05 0.594E-04
   0.709E-13 -.363E+02 -.350E+03   0.112E-13 0.473E+02 0.313E+03   0.000E+00 -.109E+02 0.371E+02   0.228E-13 -.175E-04 0.807E-04
   0.630E-13 -.361E+02 0.101E+04   0.394E-14 0.471E+02 -.104E+04   0.000E+00 -.108E+02 0.371E+02   -.278E-14 -.518E-05 0.440E-04
   0.654E-13 -.347E+02 0.800E+03   0.105E-13 0.457E+02 -.836E+03   0.000E+00 -.108E+02 0.369E+02   -.917E-15 0.262E-05 0.730E-04
   -.615E-15 -.394E+02 0.418E+03   0.139E-13 0.504E+02 -.455E+03   0.000E+00 -.108E+02 0.370E+02   -.625E-15 0.134E-04 0.854E-04
   0.619E-13 -.432E+02 0.610E+03   0.613E-14 0.543E+02 -.647E+03   0.000E+00 -.109E+02 0.370E+02   0.204E-13 -.938E-06 0.104E-03
   -.302E-15 -.418E+02 0.228E+03   0.694E-14 0.528E+02 -.265E+03   0.000E+00 -.109E+02 0.370E+02   -.212E-14 0.772E-05 0.117E-03
   -.192E-14 -.341E+02 -.139E+04   0.769E-14 0.453E+02 0.135E+04   0.000E+00 -.104E+02 0.360E+02   0.369E-13 -.441E-05 -.120E-03
   0.183E-14 -.391E+02 0.354E+02   0.301E-16 0.502E+02 -.722E+02   0.000E+00 -.108E+02 0.370E+02   0.566E-14 -.205E-04 0.117E-03
   0.751E-13 -.380E+02 0.228E+03   0.965E-14 0.491E+02 -.264E+03   0.000E+00 -.108E+02 0.370E+02   -.142E-14 -.137E-04 0.107E-03
   0.448E-14 -.381E+02 -.155E+03   0.112E-13 0.491E+02 0.118E+03   0.000E+00 -.109E+02 0.370E+02   0.407E-14 0.158E-05 0.107E-03
   0.650E-13 -.407E+02 0.365E+02   0.856E-14 0.517E+02 -.733E+02   0.000E+00 -.108E+02 0.370E+02   -.818E-15 0.238E-04 0.111E-03
   -.578E-15 -.435E+02 -.346E+03   0.875E-14 0.545E+02 0.309E+03   0.000E+00 -.108E+02 0.370E+02   0.193E-13 0.182E-04 0.905E-04
   0.663E-13 -.418E+02 -.157E+03   -.144E-14 0.528E+02 0.120E+03   0.000E+00 -.108E+02 0.370E+02   0.127E-13 -.667E-06 0.106E-03
   -.243E-14 -.365E+02 0.614E+03   0.214E-14 0.475E+02 -.650E+03   0.000E+00 -.108E+02 0.370E+02   0.310E-14 -.133E-04 0.107E-03
   0.867E-13 -.973E+02 -.128E+04   0.353E-14 0.108E+03 0.124E+04   0.000E+00 -.101E+02 0.371E+02   0.475E-13 -.245E-04 -.100E-03
 -----------------------------------------------------------------------------------------------
   0.218E-11 0.286E+03 -.947E+03   0.325E-13 0.341E-12 0.637E-11   0.000E+00 -.272E+03 0.952E+03   0.928E-13 -.171E-04 0.246E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -13.21767     44.41916         0.000000     -0.440886      0.929760
      0.00000     -7.44757     41.70592         0.000000     -0.025207      0.169770
      0.00000      1.95569     26.78310         0.000000     -0.156647      0.534068
      2.00932      3.62969     29.49634         0.000000     -0.034583      0.166292
      0.00000     -8.37345     28.13972         0.000000     -0.031700      0.138846
      2.00932     -6.69945     30.85296         0.000000     -0.027161      0.142613
      0.00000     -6.23651     37.63606         0.000000     -0.027189      0.152125
      0.00000     -3.81440     29.49634         0.000000     -0.026441      0.147633
      2.00932     -2.14041     32.20958         0.000000     -0.028992      0.154567
      2.00932    -10.33262     43.06254         0.000000     -0.090916      0.469367
      0.00000    -12.00661     40.34930         0.000000     -0.042916      0.171585
      2.00932     -5.77358     44.41916         0.000000     -0.076512      0.382355
      0.00000      0.74464     30.85296         0.000000     -0.034094      0.172577
      0.00000     -9.58450     32.20958         0.000000     -0.030344      0.153158
      2.00932     -7.91051     34.92282         0.000000     -0.029599      0.154669
      0.00000     -5.02546     33.56620         0.000000     -0.028207      0.150499
      2.00932     -3.35147     36.27944         0.000000     -0.028453      0.151540
      2.00932     -0.00348     41.70592         0.000000     -0.038698      0.149828
      0.00000     -1.67747     38.99268         0.000000     -0.028080      0.144174
      0.00000     -0.46642     34.92282         0.000000     -0.030474      0.155810
      2.00932      1.20758     37.63606         0.000000     -0.032109      0.154993
      0.00000    -10.79556     36.27944         0.000000     -0.031915      0.159355
      2.00932     -9.12156     38.99268         0.000000     -0.033248      0.174207
      2.00932      2.41863     33.56620         0.000000     -0.031900      0.159987
      2.00932     -0.92936     28.13972         0.000000     -0.025250      0.150913
      2.00932     -4.56252     40.34930         0.000000     -0.027023      0.154241
      0.00000     -8.65862     45.77578         0.000000     -0.529361      2.044529
      0.00000     -2.60335     25.42648         0.000000     -0.149470      0.572245
      0.00000     -2.88853     43.06254         0.000000     -0.030594      0.153685
      0.00000     -4.09958     47.13240         0.000000     -0.729345      2.387833
      2.00932      4.84074     25.42648         0.000000     -0.262687      0.972468
      2.00932      0.28170     24.06986         0.000000     -0.502817      1.775527
      0.00000     -7.16239     24.06986         0.000000     -0.376534      1.233181
      2.00932     -5.48840     26.78310         0.000000     -0.029239      0.141327
      2.00932     -1.21453     45.77578         0.000000     -0.525888      1.003970
      2.00932     -4.27734     22.71324         0.000000     -0.631942      1.957220
      2.00932     -4.58891     23.76029         0.000000     -0.032066     -0.207498
      0.00000     -6.54808     38.68311         0.000000     -0.025541     -0.324953
      0.00000     -9.89607     33.25663         0.000000     -0.030013     -0.336212
      2.00932     -8.22207     35.96987         0.000000     -0.026055     -0.337169
      2.00932     -4.87409     41.39635         0.000000     -0.021658     -0.328996
      2.00932     -9.43313     40.03973         0.000000     -0.008373     -0.381834
      0.00000    -11.10712     37.32649         0.000000     -0.026696     -0.344146
      2.00932     -0.31504     42.75296         0.000000     -0.050120     -0.304453
      0.00000     -1.98904     40.03973         0.000000     -0.039638     -0.302478
      0.00000     -8.97019     46.82282         0.000000      0.068962     -0.605358
      0.00000     -5.33703     34.61325         0.000000     -0.028040     -0.327417
      2.00932     -3.66303     37.32649         0.000000     -0.029515     -0.322695
      2.00932     -0.02987     25.11691         0.000000     -0.020697     -0.261440
      0.00000     -3.20009     44.10958         0.000000     -0.066855     -0.186448
      2.00932     -1.52610     46.82282         0.000000      0.081800     -0.517604
      0.00000    -13.52923     45.46620         0.000000      0.096671     -0.520595
      2.00932      0.89601     38.68311         0.000000     -0.034186     -0.330744
      0.00000     -0.77798     35.96987         0.000000     -0.030146     -0.328126
      0.00000     -2.91492     26.47353         0.000000     -0.020884     -0.295532
      2.00932     -7.01102     31.90001         0.000000     -0.031391     -0.325476
      2.00932      2.10707     34.61325         0.000000     -0.028657     -0.337169
      0.00000      0.43307     31.90001         0.000000     -0.024477     -0.339031
      0.00000     -4.41115     48.17944         0.000000      0.072354     -0.634168
      2.00932     -2.45198     33.25663         0.000000     -0.026676     -0.328562
      0.00000     -4.12597     30.54339         0.000000     -0.027078     -0.320067
      2.00932      4.52918     26.47353         0.000000     -0.102895     -0.359625
      2.00932     -1.24092     29.18677         0.000000     -0.017343     -0.331538
      0.00000    -12.31818     41.39635         0.000000     -0.031827     -0.357390
      2.00932    -10.64418     44.10958         0.000000      0.057907     -0.533864
      0.00000     -7.75914     42.75296         0.000000     -0.032453     -0.255325
      0.00000     -8.68501     29.18677         0.000000     -0.040658     -0.324394
      2.00932     -6.08514     45.46620         0.000000      0.022216     -0.402006
      2.00932     -5.79996     27.83015         0.000000     -0.036645     -0.294772
      2.00932      3.31812     30.54339         0.000000     -0.030481     -0.346562
      0.00000     -7.47396     25.11691         0.000000     -0.126723     -0.271849
      0.00000      1.64413     27.83015         0.000000     -0.001584     -0.365876
      0.00000    -12.88685     43.30741         0.000000      0.334040     -0.254211
      2.00932     -4.23170     39.23755         0.000000      0.055032      0.171969
      2.00932    -10.00180     41.95079         0.000000      0.009383      0.229889
      0.00000     -2.55771     41.95079         0.000000      0.080450      0.116746
      0.00000     -8.32781     44.66403         0.000000      0.438773     -1.304141
      2.00932     -5.44276     43.30741         0.000000      0.024333      0.193909
      0.00000     -7.11675     40.59417         0.000000      0.055203      0.138169
      2.00932      0.32734     40.59417         0.000000      0.075962      0.170563
      2.00932      2.74945     32.45445         0.000000      0.060514      0.181921
      0.00000    -11.67579     39.23755         0.000000      0.065734      0.179083
      0.00000     -6.83157     22.95811         0.000000      0.529763     -1.114190
      2.00932     -3.94652     21.60149         0.000000      0.637068     -1.869708
      0.00000     -2.27253     24.31473         0.000000      0.193713     -0.408698
      2.00932      0.61252     22.95811         0.000000      0.573299     -1.680622
      0.00000      2.28651     25.67135         0.000000      0.167364     -0.317072
      2.00932      5.17156     24.31473         0.000000      0.437410     -0.804330
      0.00000     -8.04263     27.02797         0.000000      0.092214      0.158348
      2.00932     -5.15758     25.67135         0.000000      0.061169      0.112607
      0.00000     -3.48359     28.38459         0.000000      0.046199      0.168371
      2.00932     -0.59854     27.02797         0.000000      0.034532      0.153739
      0.00000      1.07546     29.74121         0.000000      0.049558      0.189576
      2.00932     -8.79074     37.88093         0.000000      0.052288      0.183572
      2.00932      3.96051     28.38459         0.000000      0.080150      0.188703
      2.00932     -6.36863     29.74121         0.000000      0.062877      0.168344
      0.00000     -4.69464     32.45445         0.000000      0.056216      0.173524
      2.00932     -1.80959     31.09783         0.000000      0.050911      0.175567
      0.00000     -0.13560     33.81107         0.000000      0.057160      0.178371
      0.00000     -3.76876     46.02065         0.000000      0.637102     -1.653157
      0.00000    -10.46474     35.16769         0.000000      0.059757      0.180061
      2.00932     -7.57969     33.81107         0.000000      0.059111      0.176458
      0.00000     -5.90570     36.52431         0.000000      0.055541      0.174367
      2.00932     -3.02065     35.16769         0.000000      0.056894      0.174555
      0.00000     -1.34665     37.88093         0.000000      0.062308      0.172017
      2.00932      1.53840     36.52431         0.000000      0.061711      0.178594
      0.00000     -9.25368     31.09783         0.000000      0.066833      0.177570
      2.00932     -0.88371     44.66403         0.000000      0.415305     -0.356006
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     14.016937      4.170856


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -716.41254749 eV

  energy  without entropy=     -716.24293914  energy(sigma->0) =     -716.32774332
 


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


    POTLOK:  cpu time      0.4219: real time      0.4250


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


 writing wavefunctions
     LOOP+:  cpu time   4262.3125: real time   4301.1880
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   552394. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     105988. kBytes
   fftplans  :      55254. kBytes
   grid      :      99705. kBytes
   one-center:         43. kBytes
   wavefun   :     261404. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     4304.820
                            User time (sec):     4175.495
                          System time (sec):      129.325
                         Elapsed time (sec):     4348.766
  
                   Maximum memory used (kb):      817116.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       761887
                          Major page faults:          131
                 Voluntary context switches:         4281
