 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.28  21:35:56
 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  0.663-  52 1.09  73 1.16
   2  0.333  0.000  0.623-  66 1.09  79 1.16
   3  0.667  0.000  0.402-  72 1.09  87 1.16
   4  0.833  0.500  0.442-  70 1.09  95 1.16
   5  0.000  0.000  0.422-  67 1.09  89 1.16
   6  0.167  0.500  0.462-  56 1.09  96 1.16
   7  0.333  0.000  0.563-  38 1.09 103 1.16
   8  0.333  0.000  0.442-  61 1.09  91 1.16
   9  0.500  0.500  0.482-  60 1.09  98 1.16
  10  0.167  0.500  0.643-  65 1.09  75 1.16
  11  0.000  0.000  0.603-  64 1.09  82 1.16
  12  0.500  0.500  0.663-  68 1.09  78 1.16
  13  0.667  0.000  0.462-  58 1.09  93 1.16
  14  0.000  0.000  0.482-  39 1.09 107 1.16
  15  0.167  0.500  0.522-  40 1.09 102 1.16
  16  0.333  0.000  0.502-  47 1.09  97 1.16
  17  0.500  0.500  0.543-  48 1.09 104 1.16
  18  0.833  0.500  0.623-  44 1.09  80 1.16
  19  0.667  0.000  0.583-  45 1.09 105 1.16
  20  0.667  0.000  0.522-  54 1.09  99 1.16
  21  0.833  0.500  0.563-  53 1.09 106 1.16
  22  0.000  0.000  0.543-  43 1.09 101 1.16
  23  0.167  0.500  0.583-  42 1.09  94 1.16
  24  0.833  0.500  0.502-  57 1.09  81 1.16
  25  0.500  0.500  0.422-  63 1.09  92 1.16
  26  0.500  0.500  0.603-  41 1.09  74 1.16
  27  0.333  0.000  0.683-  46 1.09  77 1.16
  28  0.333  0.000  0.382-  55 1.09  85 1.16
  29  0.667  0.000  0.643-  50 1.09  76 1.16
  30  0.667  0.000  0.703-  59 1.09 100 1.16
  31  0.833  0.500  0.382-  62 1.09  88 1.16
  32  0.500  0.500  0.362-  49 1.09  86 1.16
  33  0.000  0.000  0.362-  71 1.09  83 1.16
  34  0.167  0.500  0.402-  69 1.09  90 1.16
  35  0.833  0.500  0.683-  51 1.09 108 1.16
  36  0.167  0.500  0.341-  37 1.09  84 1.16
  37  0.167  0.500  0.357-  36 1.09
  38  0.333  0.000  0.578-   7 1.09
  39  0.000  0.000  0.498-  14 1.09
  40  0.167  0.500  0.538-  15 1.09
  41  0.500  0.500  0.618-  26 1.09
  42  0.167  0.500  0.598-  23 1.09
  43  0.000  0.000  0.558-  22 1.09
  44  0.833  0.500  0.638-  18 1.09
  45  0.667  0.000  0.598-  19 1.09
  46  0.333  0.000  0.699-  27 1.09
  47  0.333  0.000  0.518-  16 1.09
  48  0.500  0.500  0.558-  17 1.09
  49  0.500  0.500  0.377-  32 1.09
  50  0.667  0.000  0.659-  29 1.09
  51  0.833  0.500  0.699-  35 1.09
  52  0.000  0.000  0.679-   1 1.09
  53  0.833  0.500  0.578-  21 1.09
  54  0.667  0.000  0.538-  20 1.09
  55  0.333  0.000  0.397-  28 1.09
  56  0.167  0.500  0.478-   6 1.09
  57  0.833  0.500  0.518-  24 1.09
  58  0.667  0.000  0.478-  13 1.09
  59  0.667  0.000  0.719-  30 1.09
  60  0.500  0.500  0.498-   9 1.09
  61  0.333  0.000  0.457-   8 1.09
  62  0.833  0.500  0.397-  31 1.09
  63  0.500  0.500  0.437-  25 1.09
  64  0.000  0.000  0.618-  11 1.09
  65  0.167  0.500  0.659-  10 1.09
  66  0.333  0.000  0.638-   2 1.09
  67  0.000  0.000  0.437-   5 1.09
  68  0.500  0.500  0.679-  12 1.09
  69  0.167  0.500  0.417-  34 1.09
  70  0.833  0.500  0.457-   4 1.09
  71  0.000  0.000  0.377-  33 1.09
  72  0.667  0.000  0.417-   3 1.09
  73  0.000  0.000  0.647-   1 1.16
  74  0.500  0.500  0.586-  26 1.16
  75  0.167  0.500  0.627-  10 1.16
  76  0.667  0.000  0.627-  29 1.16
  77  0.333  0.000  0.667-  27 1.16
  78  0.500  0.500  0.647-  12 1.16
  79  0.333  0.000  0.606-   2 1.16
  80  0.833  0.500  0.606-  18 1.16
  81  0.833  0.500  0.486-  24 1.16
  82  0.000  0.000  0.586-  11 1.16
  83  0.000  0.000  0.345-  33 1.16
  84  0.167  0.500  0.325-  36 1.16
  85  0.333  0.000  0.365-  28 1.16
  86  0.500  0.500  0.345-  32 1.16
  87  0.667  0.000  0.385-   3 1.16
  88  0.833  0.500  0.365-  31 1.16
  89  0.000  0.000  0.405-   5 1.16
  90  0.167  0.500  0.385-  34 1.16
  91  0.333  0.000  0.425-   8 1.16
  92  0.500  0.500  0.405-  25 1.16
  93  0.667  0.000  0.446-  13 1.16
  94  0.167  0.500  0.566-  23 1.16
  95  0.833  0.500  0.425-   4 1.16
  96  0.167  0.500  0.446-   6 1.16
  97  0.333  0.000  0.486-  16 1.16
  98  0.500  0.500  0.466-   9 1.16
  99  0.667  0.000  0.506-  20 1.16
 100  0.667  0.000  0.687-  30 1.16
 101  0.000  0.000  0.526-  22 1.16
 102  0.167  0.500  0.506-  15 1.16
 103  0.333  0.000  0.546-   7 1.16
 104  0.500  0.500  0.526-  17 1.16
 105  0.667  0.000  0.566-  19 1.16
 106  0.833  0.500  0.546-  21 1.16
 107  0.000  0.000  0.466-  14 1.16
 108  0.833  0.500  0.667-  35 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    12.7818190493
 B/A-ratio  =     0.3721383091
 C/A-ratio  =     5.1973434459
 COS(beta)  =    -0.0327898826
  
  Lattice vectors:
  
 A1 = (  12.7818190493,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -2.1782812027,   0.0000000000, -66.3957810655)


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 :    4036.7346

  direct lattice vectors                    reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -23.385356896  0.000000000 66.395781065     0.000000000  0.000000000  0.015061198

  length of vectors
    12.781819049  4.756604528 70.393711796     0.082947006  0.210234001  0.015061198

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.663150294
     0.333333333  0.000000000  0.622936257
     0.666666667  0.000000000  0.401759052
     0.833333333  0.500000000  0.441973089
     0.000000000  0.000000000  0.421866070
     0.166666667  0.500000000  0.462080108
     0.333333333  0.000000000  0.562615201
     0.333333333  0.000000000  0.441973089
     0.500000000  0.500000000  0.482187126
     0.166666667  0.500000000  0.643043276
     0.000000000  0.000000000  0.602829238
     0.500000000  0.500000000  0.663150294
     0.666666667  0.000000000  0.462080108
     0.000000000  0.000000000  0.482187126
     0.166666667  0.500000000  0.522401164
     0.333333333  0.000000000  0.502294145
     0.500000000  0.500000000  0.542508182
     0.833333333  0.500000000  0.622936257
     0.666666667  0.000000000  0.582722220
     0.666666667  0.000000000  0.522401164
     0.833333333  0.500000000  0.562615201
     0.000000000  0.000000000  0.542508182
     0.166666667  0.500000000  0.582722220
     0.833333333  0.500000000  0.502294145
     0.500000000  0.500000000  0.421866070
     0.500000000  0.500000000  0.602829238
     0.333333333  0.000000000  0.683257313
     0.333333333  0.000000000  0.381652033
     0.666666667  0.000000000  0.643043276
     0.666666667  0.000000000  0.703364332
     0.833333333  0.500000000  0.381652033
     0.500000000  0.500000000  0.361545014
     0.000000000  0.000000000  0.361545014
     0.166666667  0.500000000  0.401759052
     0.833333333  0.500000000  0.683257313
     0.166666667  0.500000000  0.341437996
     0.166666667  0.500000000  0.356956724
     0.333333333  0.000000000  0.578133930
     0.000000000  0.000000000  0.497705855
     0.166666667  0.500000000  0.537919892
     0.500000000  0.500000000  0.618347967
     0.166666667  0.500000000  0.598240948
     0.000000000  0.000000000  0.558026911
     0.833333333  0.500000000  0.638454986
     0.666666667  0.000000000  0.598240948
     0.333333333  0.000000000  0.698776042
     0.333333333  0.000000000  0.517812874
     0.500000000  0.500000000  0.558026911
     0.500000000  0.500000000  0.377063743
     0.666666667  0.000000000  0.658562004
     0.833333333  0.500000000  0.698776042
     0.000000000  0.000000000  0.678669023
     0.833333333  0.500000000  0.578133930
     0.666666667  0.000000000  0.537919892
     0.333333333  0.000000000  0.397170762
     0.166666667  0.500000000  0.477598836
     0.833333333  0.500000000  0.517812874
     0.666666667  0.000000000  0.477598836
     0.666666667  0.000000000  0.718883060
     0.500000000  0.500000000  0.497705855
     0.333333333  0.000000000  0.457491818
     0.833333333  0.500000000  0.397170762
     0.500000000  0.500000000  0.437384799
     0.000000000  0.000000000  0.618347967
     0.166666667  0.500000000  0.658562004
     0.333333333  0.000000000  0.638454986
     0.000000000  0.000000000  0.437384799
     0.500000000  0.500000000  0.678669023
     0.166666667  0.500000000  0.417277780
     0.833333333  0.500000000  0.457491818
     0.000000000  0.000000000  0.377063743
     0.666666667  0.000000000  0.417277780
     0.000000000  0.000000000  0.646672647
     0.500000000  0.500000000  0.586351591
     0.166666667  0.500000000  0.626565629
     0.666666667  0.000000000  0.626565629
     0.333333333  0.000000000  0.666779666
     0.500000000  0.500000000  0.646672647
     0.333333333  0.000000000  0.606458610
     0.833333333  0.500000000  0.606458610
     0.833333333  0.500000000  0.485816498
     0.000000000  0.000000000  0.586351591
     0.000000000  0.000000000  0.345067367
     0.166666667  0.500000000  0.324960349
     0.333333333  0.000000000  0.365174386
     0.500000000  0.500000000  0.345067367
     0.666666667  0.000000000  0.385281405
     0.833333333  0.500000000  0.365174386
     0.000000000  0.000000000  0.405388423
     0.166666667  0.500000000  0.385281405
     0.333333333  0.000000000  0.425495442
     0.500000000  0.500000000  0.405388423
     0.666666667  0.000000000  0.445602461
     0.166666667  0.500000000  0.566244573
     0.833333333  0.500000000  0.425495442
     0.166666667  0.500000000  0.445602461
     0.333333333  0.000000000  0.485816498
     0.500000000  0.500000000  0.465709479
     0.666666667  0.000000000  0.505923517
     0.666666667  0.000000000  0.686886685
     0.000000000  0.000000000  0.526030535
     0.166666667  0.500000000  0.505923517
     0.333333333  0.000000000  0.546137554
     0.500000000  0.500000000  0.526030535
     0.666666667  0.000000000  0.566244573
     0.833333333  0.500000000  0.546137554
     0.000000000  0.000000000  0.465709479
     0.833333333  0.500000000  0.666779666

  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)
     0.015647225 -0.000000000  0.005511132     0.200000000  0.000000000  0.000000000
     0.000000000  0.042046800 -0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.015061198     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.016589401  0.042046800  0.015061198

  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
  0.015647  0.000000  0.005511      2.000000
  0.031294  0.000000  0.011022      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.015647  0.042047  0.005511      4.000000
  0.031294  0.042047  0.011022      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.015647  0.084094  0.005511      4.000000
  0.031294  0.084094  0.011022      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=  13104
   dimension x,y,z NGX =   126 NGY =   48 NGZ =  700
   dimension x,y,z NGXF=   252 NGYF=   96 NGZF= 1400
   support grid    NGXF=   252 NGYF=   96 NGZF= 1400
   ions per type =              36  36  36
   NGX,Y,Z   is equivalent  to a cutoff of  16.39, 16.78, 16.53 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.78, 33.55, 33.06 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.  31.27 11.64172.19*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=  -0.373E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     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.               =      37.38       252.23
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.731418  1.382179  7.278738  0.534972
  Thomas-Fermi vector in A             =   1.823630
 
 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 :     4036.73
      direct lattice vectors                 reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -23.385356896  0.000000000 66.395781065     0.000000000  0.000000000  0.015061198

  length of vectors
    12.781819049  4.756604528 70.393711796     0.082947006  0.210234001  0.015061198


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     3549.73
      direct lattice vectors                 reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -20.564098051  0.000000000 58.385653811     0.000000000  0.000000000  0.017127495

  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
   0.01564723  0.00000000  0.00551113       0.080
   0.03129445  0.00000000  0.01102226       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.01564723  0.04204680  0.00551113       0.160
   0.03129445  0.04204680  0.01102226       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.01564723  0.08409360  0.00551113       0.160
   0.03129445  0.08409360  0.01102226       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  0.66315029
   0.33333333  0.00000000  0.62293626
   0.66666667  0.00000000  0.40175905
   0.83333333  0.50000000  0.44197309
   0.00000000  0.00000000  0.42186607
   0.16666667  0.50000000  0.46208011
   0.33333333  0.00000000  0.56261520
   0.33333333  0.00000000  0.44197309
   0.50000000  0.50000000  0.48218713
   0.16666667  0.50000000  0.64304328
   0.00000000  0.00000000  0.60282924
   0.50000000  0.50000000  0.66315029
   0.66666667  0.00000000  0.46208011
   0.00000000  0.00000000  0.48218713
   0.16666667  0.50000000  0.52240116
   0.33333333  0.00000000  0.50229415
   0.50000000  0.50000000  0.54250818
   0.83333333  0.50000000  0.62293626
   0.66666667  0.00000000  0.58272222
   0.66666667  0.00000000  0.52240116
   0.83333333  0.50000000  0.56261520
   0.00000000  0.00000000  0.54250818
   0.16666667  0.50000000  0.58272222
   0.83333333  0.50000000  0.50229415
   0.50000000  0.50000000  0.42186607
   0.50000000  0.50000000  0.60282924
   0.33333333  0.00000000  0.68325731
   0.33333333  0.00000000  0.38165203
   0.66666667  0.00000000  0.64304328
   0.66666667  0.00000000  0.70336433
   0.83333333  0.50000000  0.38165203
   0.50000000  0.50000000  0.36154501
   0.00000000  0.00000000  0.36154501
   0.16666667  0.50000000  0.40175905
   0.83333333  0.50000000  0.68325731
   0.16666667  0.50000000  0.34143800
   0.16666667  0.50000000  0.35695672
   0.33333333  0.00000000  0.57813393
   0.00000000  0.00000000  0.49770585
   0.16666667  0.50000000  0.53791989
   0.50000000  0.50000000  0.61834797
   0.16666667  0.50000000  0.59824095
   0.00000000  0.00000000  0.55802691
   0.83333333  0.50000000  0.63845499
   0.66666667  0.00000000  0.59824095
   0.33333333  0.00000000  0.69877604
   0.33333333  0.00000000  0.51781287
   0.50000000  0.50000000  0.55802691
   0.50000000  0.50000000  0.37706374
   0.66666667  0.00000000  0.65856200
   0.83333333  0.50000000  0.69877604
   0.00000000  0.00000000  0.67866902
   0.83333333  0.50000000  0.57813393
   0.66666667  0.00000000  0.53791989
   0.33333333  0.00000000  0.39717076
   0.16666667  0.50000000  0.47759884
   0.83333333  0.50000000  0.51781287
   0.66666667  0.00000000  0.47759884
   0.66666667  0.00000000  0.71888306
   0.50000000  0.50000000  0.49770585
   0.33333333  0.00000000  0.45749182
   0.83333333  0.50000000  0.39717076
   0.50000000  0.50000000  0.43738480
   0.00000000  0.00000000  0.61834797
   0.16666667  0.50000000  0.65856200
   0.33333333  0.00000000  0.63845499
   0.00000000  0.00000000  0.43738480
   0.50000000  0.50000000  0.67866902
   0.16666667  0.50000000  0.41727778
   0.83333333  0.50000000  0.45749182
   0.00000000  0.00000000  0.37706374
   0.66666667  0.00000000  0.41727778
   0.00000000  0.00000000  0.64667265
   0.50000000  0.50000000  0.58635159
   0.16666667  0.50000000  0.62656563
   0.66666667  0.00000000  0.62656563
   0.33333333  0.00000000  0.66677967
   0.50000000  0.50000000  0.64667265
   0.33333333  0.00000000  0.60645861
   0.83333333  0.50000000  0.60645861
   0.83333333  0.50000000  0.48581650
   0.00000000  0.00000000  0.58635159
   0.00000000  0.00000000  0.34506737
   0.16666667  0.50000000  0.32496035
   0.33333333  0.00000000  0.36517439
   0.50000000  0.50000000  0.34506737
   0.66666667  0.00000000  0.38528140
   0.83333333  0.50000000  0.36517439
   0.00000000  0.00000000  0.40538842
   0.16666667  0.50000000  0.38528140
   0.33333333  0.00000000  0.42549544
   0.50000000  0.50000000  0.40538842
   0.66666667  0.00000000  0.44560246
   0.16666667  0.50000000  0.56624457
   0.83333333  0.50000000  0.42549544
   0.16666667  0.50000000  0.44560246
   0.33333333  0.00000000  0.48581650
   0.50000000  0.50000000  0.46570948
   0.66666667  0.00000000  0.50592352
   0.66666667  0.00000000  0.68688668
   0.00000000  0.00000000  0.52603054
   0.16666667  0.50000000  0.50592352
   0.33333333  0.00000000  0.54613755
   0.50000000  0.50000000  0.52603054
   0.66666667  0.00000000  0.56624457
   0.83333333  0.50000000  0.54613755
   0.00000000  0.00000000  0.46570948
   0.83333333  0.50000000  0.66677967
 
 position of ions in cartesian coordinates  (Angst):
 -15.50800631  0.00000000 44.03038176
 -10.30698035  0.00000000 41.36033935
  -0.87406611  0.00000000 26.67510605
   0.31581745  2.37830226 29.34514846
  -9.86548862  0.00000000 28.01012725
  -8.67560506  2.37830226 30.68016967
  -8.89635092  0.00000000 37.35527572
  -6.07509208  0.00000000 29.34514846
  -4.88520852  2.37830226 32.01519088
 -12.90749333  2.37830226 42.69536055
 -14.09737689  0.00000000 40.02531814
  -9.11709679  2.37830226 44.03038176
  -2.28469554  0.00000000 30.68016967
 -11.27611804  0.00000000 32.01519088
 -10.08623448  2.37830226 34.68523330
  -7.48572150  0.00000000 33.35021209
  -6.29583794  2.37830226 36.02025451
  -3.91607082  2.37830226 41.36033935
  -5.10595438  0.00000000 38.69029693
  -3.69532496  0.00000000 34.68523330
  -2.50544140  2.37830226 37.35527572
 -12.68674747  0.00000000 36.02025451
 -11.49686391  2.37830226 38.69029693
  -1.09481198  2.37830226 33.35021209
  -3.47457910  2.37830226 28.01012725
  -7.70646736  2.37830226 40.02531814
 -11.71760977  0.00000000 45.36540297
  -4.66446266  0.00000000 25.34008484
  -6.51658380  0.00000000 42.69536055
  -7.92721323  0.00000000 46.70042418
   1.72644687  2.37830226 25.34008484
  -2.06394967  2.37830226 24.00506363
  -8.45485920  0.00000000 24.00506363
  -7.26497564  2.37830226 26.67510605
  -5.32670024  2.37830226 45.36540297
  -5.85434622  2.37830226 22.67004242
  -6.21725722  2.37830226 23.70042051
  -9.25926193  0.00000000 38.38565381
 -11.63902905  0.00000000 33.04556897
 -10.44914549  2.37830226 35.71561139
  -8.06937837  2.37830226 41.05569623
 -11.85977491  2.37830226 39.72067502
 -13.04965847  0.00000000 37.05063260
  -4.27898182  2.37830226 42.39071744
  -5.46886538  0.00000000 39.72067502
 -12.08052077  0.00000000 46.39578107
  -7.84863250  0.00000000 34.38059018
  -6.65874894  2.37830226 37.05063260
  -2.42686068  2.37830226 25.03544172
  -6.87949481  0.00000000 43.72573865
  -5.68961125  2.37830226 46.39578107
 -15.87091731  0.00000000 45.06075986
  -2.86835240  2.37830226 38.38565381
  -4.05823596  0.00000000 35.71561139
  -5.02737366  0.00000000 26.37046293
  -9.03851606  2.37830226 31.71054777
  -1.45772298  2.37830226 34.38059018
  -2.64760654  0.00000000 31.71054777
  -8.29012423  0.00000000 47.73080227
  -5.24811952  2.37830226 33.04556897
  -6.43800308  0.00000000 30.37552656
   1.36353587  2.37830226 26.37046293
  -3.83749010  2.37830226 29.04050535
 -14.46028789  0.00000000 41.05569623
 -13.27040433  2.37830226 43.72573865
 -10.66989135  0.00000000 42.39071744
 -10.22839962  0.00000000 29.04050535
  -9.48000779  2.37830226 45.06075986
  -7.62788664  2.37830226 27.70548414
  -0.04709356  2.37830226 30.37552656
  -8.81777020  0.00000000 25.03544172
  -1.23697712  0.00000000 27.70548414
 -15.12267065  0.00000000 42.93633552
  -7.32113171  2.37830226 38.93127189
 -12.52215767  2.37830226 41.60131431
  -6.13124815  0.00000000 41.60131431
 -11.33227411  0.00000000 44.27135672
  -8.73176113  2.37830226 42.93633552
  -9.92164469  0.00000000 40.26629310
  -3.53073516  2.37830226 40.26629310
  -0.70947632  2.37830226 32.25616584
 -13.71204123  0.00000000 38.93127189
  -8.06952354  0.00000000 22.91101738
  -5.46901056  2.37830226 21.57599617
  -4.27912700  0.00000000 24.24603859
  -1.67861402  2.37830226 22.91101738
  -0.48873046  0.00000000 25.58105980
   2.11178253  2.37830226 24.24603859
  -9.48015296  0.00000000 26.91608101
  -6.87963998  2.37830226 25.58105980
  -5.68975642  0.00000000 28.25110222
  -3.08924344  2.37830226 26.91608101
  -1.89935988  0.00000000 29.58612342
 -11.11152825  2.37830226 37.59625068
   0.70115310  2.37830226 28.25110222
  -8.29026940  2.37830226 29.58612342
  -7.10038584  0.00000000 32.25616584
  -4.49987286  2.37830226 30.92114463
  -3.30998930  0.00000000 33.59118705
  -7.54187757  0.00000000 45.60637793
 -12.30141181  0.00000000 34.92620826
  -9.70089883  2.37830226 33.59118705
  -8.51101527  0.00000000 36.26122947
  -5.91050228  2.37830226 34.92620826
  -4.72061872  0.00000000 37.59625068
  -2.12010574  2.37830226 36.26122947
 -10.89078239  0.00000000 30.92114463
  -4.94136459  2.37830226 44.27135672
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  247601
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  247622
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  247720
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  247643
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  247552
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  247510
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  247268
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  247306
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  247395

 maximum and minimum number of plane-waves per node :     31101    30854

 maximum number of plane-waves:    247720
 maximum index in each direction: 
   IXMAX=   31   IYMAX=   11   IZMAX=  172
   IXMIN=  -31   IYMIN=  -12   IZMIN= -172


 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   543237. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     107080. kBytes
   fftplans  :      51623. kBytes
   grid      :      90402. kBytes
   one-center:         43. kBytes
   wavefun   :     264089. kBytes
 
     INWAV:  cpu time     24.8707: real time     25.0498
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 63   NGY = 23   NGZ =345
  (NGX  =252   NGY  = 96   NGZ  =***)
  gives a total of 499905 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           638 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.111
 Maximum number of real-space cells 3x 8x 1
 Maximum number of reciprocal cells 2x 1x10

    FEWALD:  cpu time      0.0110: real time      0.0111


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




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


    POTLOK:  cpu time      0.3437: real time      0.3464
    SETDIJ:  cpu time      0.0053: real time      0.0064
     EDDAV:  cpu time     43.1032: real time     43.5211
       DOS:  cpu time      0.0022: real time      0.0028
    CHARGE:  cpu time      1.5105: real time      1.5240
    MIXING:  cpu time      0.0186: real time      0.0188
    --------------------------------------------
      LOOP:  cpu time     44.9834: real time     45.4197

 eigenvalue-minimisations  :  5296
 total energy-change (2. order) : 0.4175651E+03  (-0.1448613E+04)
 number of electron     359.9999998 magnetization 
 augmentation part        7.1601763 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.001412      0.000000      0.004009 electrons x Angstroem
 Tr[quadrupol]     -6127.652798

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.075875 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12852E+02    rms(broyden)= 0.12852E+02
  rms(prec ) = 0.13342E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       142.86284436
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -434790.56975386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1218.02471525
  PAW double counting   =     11361.19699541   -11424.89063205
  entropy T*S    EENTRO =        -0.07786777
  eigenvalues    EBANDS =     -4167.61447319
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       417.56512582 eV

  energy without entropy =      417.64299359  energy(sigma->0) =      417.60405970


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




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


    POTLOK:  cpu time      0.3589: real time      0.3616
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     51.5286: real time     52.1662
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.5387: real time      1.5793
    MIXING:  cpu time      0.0187: real time      0.0189
    --------------------------------------------
      LOOP:  cpu time     53.4503: real time     54.1314

 eigenvalue-minimisations  :  6672
 total energy-change (2. order) :-0.1020966E+04  (-0.1417409E+04)
 number of electron     359.9999999 magnetization 
 augmentation part       10.2524712 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.314221      0.000000     -0.892136 electrons x Angstroem
 Tr[quadrupol]     -6048.554177

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.022265 eV
 added-field ion interaction         16.884544 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58728E+01    rms(broyden)= 0.58727E+01
  rms(prec ) = 0.66673E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  0.7796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       159.80099913
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -433883.51987609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1189.80928709
  PAW double counting   =     24891.31129537   -24955.01660492
  entropy T*S    EENTRO =        -0.03015779
  eigenvalues    EBANDS =     -6084.38904597
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -603.40080551 eV

  energy without entropy =     -603.37064772  energy(sigma->0) =     -603.38572661


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




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


    POTLOK:  cpu time      0.3629: real time      0.3653
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     43.6385: real time     44.0315
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.4614: real time      1.4740
    MIXING:  cpu time      0.0209: real time      0.0210
    --------------------------------------------
      LOOP:  cpu time     45.4889: real time     45.8970

 eigenvalue-minimisations  :  5392
 total energy-change (2. order) :-0.1894037E+03  (-0.3934672E+03)
 number of electron     359.9999999 magnetization 
 augmentation part       12.1585437 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.942822      0.000000     -2.676863 electrons x Angstroem
 Tr[quadrupol]     -6023.845872

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200452 eV
 added-field ion interaction         50.662233 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58826E+01    rms(broyden)= 0.58826E+01
  rms(prec ) = 0.59460E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6615
  0.6615  0.6615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.40050090
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -433900.47531580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1205.37721111
  PAW double counting   =     27570.00051163   -27637.50097963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6302.23973143
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -792.80450554 eV

  energy without entropy =     -792.80450554  energy(sigma->0) =     -792.80450554


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




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


    POTLOK:  cpu time      0.3614: real time      0.3640
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     41.8553: real time     42.2257
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.4597: real time      1.4720
    MIXING:  cpu time      0.0195: real time      0.0197
    --------------------------------------------
      LOOP:  cpu time     43.7017: real time     44.0871

 eigenvalue-minimisations  :  5064
 total energy-change (2. order) : 0.1338769E+02  (-0.4997082E+02)
 number of electron     360.0000000 magnetization 
 augmentation part       12.2076895 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.866125      0.000000     -2.459105 electrons x Angstroem
 Tr[quadrupol]     -6028.620918

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169165 eV
 added-field ion interaction         46.540947 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44391E+01    rms(broyden)= 0.44391E+01
  rms(prec ) = 0.44856E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7494
  0.6874  0.7803  0.7803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.31050150
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -434221.47007817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1224.14021574
  PAW double counting   =     27915.94580393   -27985.94915898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5980.02740134
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -779.41681964 eV

  energy without entropy =     -779.41681964  energy(sigma->0) =     -779.41681964


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




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


    POTLOK:  cpu time      0.3639: real time      0.3663
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     46.9584: real time     47.3999
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      1.4578: real time      1.4706
    MIXING:  cpu time      0.0184: real time      0.0185
    --------------------------------------------
      LOOP:  cpu time     48.8041: real time     49.2610

 eigenvalue-minimisations  :  5736
 total energy-change (2. order) : 0.2869013E+02  (-0.6566001E+01)
 number of electron     360.0000000 magnetization 
 augmentation part       11.6864199 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.817655      0.000000     -2.321488 electrons x Angstroem
 Tr[quadrupol]     -6033.734085

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150761 eV
 added-field ion interaction         43.936415 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31285E+01    rms(broyden)= 0.31285E+01
  rms(prec ) = 0.31671E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9330
  1.1675  1.1675  0.6985  0.6985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       186.72437328
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -434521.04647270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1241.02586237
  PAW double counting   =     28590.39540974   -28662.52323675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5663.93592418
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -750.72669057 eV

  energy without entropy =     -750.72669057  energy(sigma->0) =     -750.72669057


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




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


    POTLOK:  cpu time      0.3668: real time      0.3690
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     44.6049: real time     44.9963
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      1.4598: real time      1.4721
    MIXING:  cpu time      0.0191: real time      0.0195
    --------------------------------------------
      LOOP:  cpu time     46.4562: real time     46.8625

 eigenvalue-minimisations  :  5552
 total energy-change (2. order) : 0.2433627E+02  (-0.6284974E+01)
 number of electron     360.0000000 magnetization 
 augmentation part       10.9705412 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.735444      0.000000     -2.088074 electrons x Angstroem
 Tr[quadrupol]     -6043.209311

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121969 eV
 added-field ion interaction         39.518818 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14201E+01    rms(broyden)= 0.14201E+01
  rms(prec ) = 0.14610E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0274
  1.2989  1.2989  0.9001  0.9001  0.7392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       182.33556858
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -434999.24633127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1267.66501160
  PAW double counting   =     29973.21518878   -30048.28372479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5180.70942839
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -726.39041782 eV

  energy without entropy =     -726.39041782  energy(sigma->0) =     -726.39041782


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




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


    POTLOK:  cpu time      0.3689: real time      0.3716
    SETDIJ:  cpu time      0.0037: real time      0.0038
     EDDAV:  cpu time     44.9644: real time     45.3583
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.4748: real time      1.4870
    MIXING:  cpu time      0.0211: real time      0.0212
    --------------------------------------------
      LOOP:  cpu time     46.8350: real time     47.2439

 eigenvalue-minimisations  :  5608
 total energy-change (2. order) : 0.5492972E+01  (-0.2367469E+01)
 number of electron     360.0000000 magnetization 
 augmentation part       10.4918598 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.731886      0.000000     -2.077974 electrons x Angstroem
 Tr[quadrupol]     -6050.018962

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120792 eV
 added-field ion interaction         39.327665 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81788E+00    rms(broyden)= 0.81788E+00
  rms(prec ) = 0.87041E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1075
  1.4884  1.4884  1.0580  1.0580  0.7760  0.7760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       182.14559255
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435253.87450998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.39278563
  PAW double counting   =     31608.65299575   -31684.58807909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4933.25952801
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -720.89744548 eV

  energy without entropy =     -720.89744548  energy(sigma->0) =     -720.89744548


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




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


    POTLOK:  cpu time      0.3695: real time      0.3720
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     44.0713: real time     44.4645
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.4729: real time      1.4851
    MIXING:  cpu time      0.0215: real time      0.0217
    --------------------------------------------
      LOOP:  cpu time     45.9406: real time     46.3486

 eigenvalue-minimisations  :  5424
 total energy-change (2. order) : 0.3329923E+01  (-0.1174401E+01)
 number of electron     360.0000000 magnetization 
 augmentation part       10.6771942 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.817594      0.000000     -2.321316 electrons x Angstroem
 Tr[quadrupol]     -6051.821908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150739 eV
 added-field ion interaction         43.933153 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40575E+00    rms(broyden)= 0.40575E+00
  rms(prec ) = 0.49201E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1047
  1.5642  1.5642  1.1006  1.1006  0.8491  0.8491  0.7049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       186.72113384
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435212.11032964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1277.98575726
  PAW double counting   =     32212.14782482   -32287.07468041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4973.87052563
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -717.56752208 eV

  energy without entropy =     -717.56752208  energy(sigma->0) =     -717.56752208


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




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


    POTLOK:  cpu time      0.3722: real time      0.3747
    SETDIJ:  cpu time      0.0038: real time      0.0039
     EDDAV:  cpu time     44.3536: real time     44.7449
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      1.4700: real time      1.4822
    MIXING:  cpu time      0.0207: real time      0.0208
    --------------------------------------------
      LOOP:  cpu time     46.2217: real time     46.6279

 eigenvalue-minimisations  :  5456
 total energy-change (2. order) : 0.1527654E+01  (-0.1027288E+00)
 number of electron     360.0000000 magnetization 
 augmentation part       10.6334193 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.879780      0.000000     -2.497874 electrons x Angstroem
 Tr[quadrupol]     -6054.087059

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174541 eV
 added-field ion interaction         47.274680 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28965E+00    rms(broyden)= 0.28965E+00
  rms(prec ) = 0.39433E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1821
  1.8859  1.8859  1.1754  1.1754  0.8860  0.8860  0.7811  0.7811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.03885831
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435258.56710450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1280.12003868
  PAW double counting   =     32409.96542660   -32484.93457622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4931.29580888
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -716.03986834 eV

  energy without entropy =     -716.03986834  energy(sigma->0) =     -716.03986834


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




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


    POTLOK:  cpu time      0.3684: real time      0.3709
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     47.2489: real time     47.6592
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      1.4711: real time      1.4833
    MIXING:  cpu time      0.0228: real time      0.0229
    --------------------------------------------
      LOOP:  cpu time     49.1163: real time     49.5415

 eigenvalue-minimisations  :  5936
 total energy-change (2. order) : 0.1821832E+01  (-0.7878753E-01)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5710465 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.978039      0.000000     -2.776851 electrons x Angstroem
 Tr[quadrupol]     -6056.856493

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.215706 eV
 added-field ion interaction         52.554589 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16964E+00    rms(broyden)= 0.16964E+00
  rms(prec ) = 0.30466E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2113
  2.0594  2.0594  1.2216  1.2216  0.9664  0.9664  0.8224  0.8224  0.7620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.27760267
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435298.35547862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.48448603
  PAW double counting   =     32404.01093593   -32478.96175461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4896.30712538
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -714.21803631 eV

  energy without entropy =     -714.21803631  energy(sigma->0) =     -714.21803631


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




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


    POTLOK:  cpu time      0.3666: real time      0.3696
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     46.7629: real time     47.2059
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.4849: real time      1.4972
    MIXING:  cpu time      0.0217: real time      0.0220
    --------------------------------------------
      LOOP:  cpu time     48.6425: real time     49.1011

 eigenvalue-minimisations  :  5704
 total energy-change (2. order) : 0.1654908E+01  (-0.3475804E-01)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5601603 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.078614      0.000000     -3.062405 electrons x Angstroem
 Tr[quadrupol]     -6059.475344

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.262351 eV
 added-field ion interaction         57.958970 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13838E+00    rms(broyden)= 0.13838E+00
  rms(prec ) = 0.28016E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2210
  2.2924  2.2924  1.2582  1.2582  0.9731  0.9731  0.8220  0.8220  0.7593  0.7593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.63533874
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435322.41988437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.88947259
  PAW double counting   =     32438.75842835   -32513.57904513
  entropy T*S    EENTRO =        -0.00001764
  eigenvalues    EBANDS =     -4876.48071885
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -712.56312863 eV

  energy without entropy =     -712.56311099  energy(sigma->0) =     -712.56311981


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




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


    POTLOK:  cpu time      0.3648: real time      0.3675
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     44.0729: real time     44.4932
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.5138: real time      1.5262
    MIXING:  cpu time      0.0211: real time      0.0213
    --------------------------------------------
      LOOP:  cpu time     45.9777: real time     46.4132

 eigenvalue-minimisations  :  5456
 total energy-change (2. order) :-0.1542622E+00  (-0.1443480E+01)
 number of electron     360.0000000 magnetization 
 augmentation part       10.4915495 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.175296      0.000000     -3.336906 electrons x Angstroem
 Tr[quadrupol]     -6061.832358

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.311491 eV
 added-field ion interaction         63.154168 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19719E+01    rms(broyden)= 0.19719E+01
  rms(prec ) = 0.21555E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1102
  2.2939  2.2939  1.2581  1.2581  0.9725  0.9725  0.8218  0.8218  0.7594  0.7594
  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       205.78139650
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435344.48268871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1282.26172233
  PAW double counting   =     32412.63627935   -32487.41614468
  entropy T*S    EENTRO =        -0.16015733
  eigenvalues    EBANDS =     -4859.97109597
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -712.71739084 eV

  energy without entropy =     -712.55723352  energy(sigma->0) =     -712.63731218


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




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


    POTLOK:  cpu time      0.3631: real time      0.3655
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     42.2324: real time     42.6056
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      1.4996: real time      1.5120
    MIXING:  cpu time      0.0223: real time      0.0224
    --------------------------------------------
      LOOP:  cpu time     44.1240: real time     44.5121

 eigenvalue-minimisations  :  5136
 total energy-change (2. order) : 0.1234235E+01  (-0.9509025E+00)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5323879 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.163274      0.000000     -3.302770 electrons x Angstroem
 Tr[quadrupol]     -6061.695772

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.305150 eV
 added-field ion interaction         62.508125 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38135E+00    rms(broyden)= 0.38134E+00
  rms(prec ) = 0.40169E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0214
  2.2945  2.2945  1.2581  1.2581  0.9720  0.9720  0.8218  0.8218  0.7601  0.7601
  0.0220  0.0220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       205.14169390
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435340.02453899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.98072841
  PAW double counting   =     32407.56190692   -32482.31747910
  entropy T*S    EENTRO =        -0.14533156
  eigenvalues    EBANDS =     -4862.31343310
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -711.48315585 eV

  energy without entropy =     -711.33782429  energy(sigma->0) =     -711.41049007


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




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


    POTLOK:  cpu time      0.3654: real time      0.3677
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     44.7315: real time     45.1260
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.5006: real time      1.5132
    MIXING:  cpu time      0.0208: real time      0.0210
    --------------------------------------------
      LOOP:  cpu time     46.6240: real time     47.0336

 eigenvalue-minimisations  :  5496
 total energy-change (2. order) : 0.1731717E+00  (-0.8313290E-02)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5387982 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.173685      0.000000     -3.332330 electrons x Angstroem
 Tr[quadrupol]     -6062.072756

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310637 eV
 added-field ion interaction         63.067569 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32547E+00    rms(broyden)= 0.32547E+00
  rms(prec ) = 0.34572E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9789
  2.3151  2.3151  1.2596  1.2596  0.9665  0.9665  0.8195  0.8195  0.7653  0.7653
  0.2156  0.2156  0.0422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       205.69565119
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435343.34300209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1282.02059715
  PAW double counting   =     32405.35783337   -32480.10861628
  entropy T*S    EENTRO =        -0.14706944
  eigenvalues    EBANDS =     -4859.41867570
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -711.30998412 eV

  energy without entropy =     -711.16291468  energy(sigma->0) =     -711.23644940


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




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


    POTLOK:  cpu time      0.3648: real time      0.3671
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     50.8623: real time     51.3167
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.5268: real time      1.5396
    MIXING:  cpu time      0.0222: real time      0.0223
    --------------------------------------------
      LOOP:  cpu time     52.7813: real time     53.2509

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) :-0.4065610E-01  (-0.3664388E+00)
 number of electron     360.0000000 magnetization 
 augmentation part       10.4830115 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.234024      0.000000     -3.503644 electrons x Angstroem
 Tr[quadrupol]     -6064.020587

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.343397 eV
 added-field ion interaction         66.309855 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14270E+01    rms(broyden)= 0.14270E+01
  rms(prec ) = 0.15589E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9090
  2.3151  2.3151  1.2596  1.2596  0.9666  0.9666  0.8195  0.8195  0.7653  0.7653
  0.2156  0.2156  0.0422  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       208.90517751
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435357.83087866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.99409262
  PAW double counting   =     32374.03714710   -32448.75862194
  entropy T*S    EENTRO =        -0.24666529
  eigenvalues    EBANDS =     -4848.08418923
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -711.35064022 eV

  energy without entropy =     -711.10397493  energy(sigma->0) =     -711.22730758


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




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


    POTLOK:  cpu time      0.3642: real time      0.3667
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     41.2171: real time     41.5816
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.4960: real time      1.5083
    MIXING:  cpu time      0.0230: real time      0.0232
    --------------------------------------------
      LOOP:  cpu time     43.1056: real time     43.4851

 eigenvalue-minimisations  :  4976
 total energy-change (2. order) : 0.4742116E+00  (-0.4566508E+00)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5085504 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.222168      0.000000     -3.469985 electrons x Angstroem
 Tr[quadrupol]     -6063.731371

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.336831 eV
 added-field ion interaction         65.672818 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44297E+00    rms(broyden)= 0.44297E+00
  rms(prec ) = 0.48359E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8761
  2.3120  2.3120  1.2604  1.2604  0.9654  0.9654  0.8191  0.8191  0.7670  0.7670
  0.3514  0.3514  0.1089  0.0464  0.0350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       208.27470593
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435354.41100546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.89066747
  PAW double counting   =     32375.64473810   -32450.36223068
  entropy T*S    EENTRO =        -0.17644254
  eigenvalues    EBANDS =     -4850.37015913
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -710.87642864 eV

  energy without entropy =     -710.69998610  energy(sigma->0) =     -710.78820737


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




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


    POTLOK:  cpu time      0.3690: real time      0.3715
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     45.6370: real time     46.0456
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      1.4969: real time      1.5094
    MIXING:  cpu time      0.0225: real time      0.0227
    --------------------------------------------
      LOOP:  cpu time     47.5312: real time     47.9550

 eigenvalue-minimisations  :  5688
 total energy-change (2. order) : 0.1651457E+00  (-0.1208888E+00)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5571124 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.214661      0.000000     -3.448669 electrons x Angstroem
 Tr[quadrupol]     -6063.968855

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.332706 eV
 added-field ion interaction         65.269408 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95033E-01    rms(broyden)= 0.95026E-01
  rms(prec ) = 0.17581E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9292
  2.2151  2.2151  1.2942  1.2942  1.0123  1.0123  1.0153  1.0153  0.8226  0.8226
  0.7642  0.7642  0.3576  0.1868  0.0442  0.0319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       207.87542224
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435353.74493203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.69150539
  PAW double counting   =     32377.98303836   -32452.68891320
  entropy T*S    EENTRO =        -0.09317270
  eigenvalues    EBANDS =     -4850.36752862
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -710.71128290 eV

  energy without entropy =     -710.61811019  energy(sigma->0) =     -710.66469654


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




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


    POTLOK:  cpu time      0.3662: real time      0.3689
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     50.3243: real time     51.0437
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      1.4957: real time      1.5079
    MIXING:  cpu time      0.0238: real time      0.0240
    --------------------------------------------
      LOOP:  cpu time     52.2150: real time     52.9494

 eigenvalue-minimisations  :  6320
 total energy-change (2. order) : 0.3796275E+00  (-0.6374009E-01)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5199109 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.258986      0.000000     -3.574517 electrons x Angstroem
 Tr[quadrupol]     -6066.438157

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.357431 eV
 added-field ion interaction         67.651198 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36500E+00    rms(broyden)= 0.36500E+00
  rms(prec ) = 0.38347E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8992
  2.2111  2.2111  1.1306  1.1306  1.2989  1.2989  1.0051  1.0051  0.8224  0.8224
  0.7686  0.7686  0.2864  0.2864  0.1650  0.0442  0.0320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       210.23248648
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435376.29565401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.88925256
  PAW double counting   =     32382.28339542   -32457.00244829
  entropy T*S    EENTRO =        -0.20092371
  eigenvalues    EBANDS =     -4829.87106155
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -710.33165544 eV

  energy without entropy =     -710.13073173  energy(sigma->0) =     -710.23119358


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




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


    POTLOK:  cpu time      0.3631: real time      0.3663
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     40.3867: real time     40.7433
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.4997: real time      1.5117
    MIXING:  cpu time      0.0238: real time      0.0243
    --------------------------------------------
      LOOP:  cpu time     42.2788: real time     42.6511

 eigenvalue-minimisations  :  4888
 total energy-change (2. order) : 0.3815238E-01  (-0.3163593E-01)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5507566 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.251031      0.000000     -3.551932 electrons x Angstroem
 Tr[quadrupol]     -6066.534508

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.352928 eV
 added-field ion interaction         67.223749 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16586E+00    rms(broyden)= 0.16586E+00
  rms(prec ) = 0.20701E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9503
  2.0922  2.0922  1.8412  1.8412  1.2651  1.2651  0.9925  0.9925  0.8241  0.8241
  0.7400  0.7400  0.5163  0.5163  0.3090  0.1774  0.0320  0.0442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       209.80954012
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435375.08474156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.74267226
  PAW double counting   =     32383.71785393   -32458.42315142
  entropy T*S    EENTRO =        -0.11419625
  eigenvalues    EBANDS =     -4830.57477782
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -710.29350306 eV

  energy without entropy =     -710.17930681  energy(sigma->0) =     -710.23640494


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




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


    POTLOK:  cpu time      0.3658: real time      0.3681
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     51.0389: real time     51.4873
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.5004: real time      1.5127
    MIXING:  cpu time      0.0232: real time      0.0233
    --------------------------------------------
      LOOP:  cpu time     52.9336: real time     53.3969

 eigenvalue-minimisations  :  6576
 total energy-change (2. order) : 0.7810515E-01  (-0.1322163E-01)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5539152 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.256815      0.000000     -3.568353 electrons x Angstroem
 Tr[quadrupol]     -6067.920602

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.356199 eV
 added-field ion interaction         67.534528 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18567E+00    rms(broyden)= 0.18567E+00
  rms(prec ) = 0.22880E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9170
  1.9163  1.9163  2.0921  2.0921  1.2644  1.2644  0.9904  0.9904  0.8234  0.8234
  0.7427  0.7427  0.5232  0.5232  0.3114  0.1796  0.1512  0.0320  0.0442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       210.11704894
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435385.04504704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.62780977
  PAW double counting   =     32386.52401817   -32461.21811444
  entropy T*S    EENTRO =        -0.10611161
  eigenvalues    EBANDS =     -4820.74829938
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -710.21539791 eV

  energy without entropy =     -710.10928630  energy(sigma->0) =     -710.16234211


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




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


    POTLOK:  cpu time      0.3656: real time      0.3681
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time     41.8385: real time     42.2035
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.4948: real time      1.5072
    MIXING:  cpu time      0.0240: real time      0.0242
    --------------------------------------------
      LOOP:  cpu time     43.7280: real time     44.1081

 eigenvalue-minimisations  :  5104
 total energy-change (2. order) : 0.8815981E-02  (-0.7454780E-02)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5601921 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.253066      0.000000     -3.557709 electrons x Angstroem
 Tr[quadrupol]     -6068.176006

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.354077 eV
 added-field ion interaction         67.333090 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19279E+00    rms(broyden)= 0.19279E+00
  rms(prec ) = 0.25601E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0014
  2.7942  2.7942  2.0705  2.0705  1.2531  1.2531  0.9765  0.9765  0.8212  0.8212
  0.7697  0.7697  0.6743  0.6743  0.4045  0.4045  0.2470  0.1767  0.0320  0.0442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       209.91773237
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435387.20939703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.62267537
  PAW double counting   =     32388.47416108   -32463.16993384
  entropy T*S    EENTRO =        -0.07243313
  eigenvalues    EBANDS =     -4818.40268442
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -710.20658193 eV

  energy without entropy =     -710.13414880  energy(sigma->0) =     -710.17036537


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




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


    POTLOK:  cpu time      0.3648: real time      0.3674
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     49.3840: real time     49.8212
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      1.4943: real time      1.5070
    MIXING:  cpu time      0.0241: real time      0.0243
    --------------------------------------------
      LOOP:  cpu time     51.2722: real time     51.7249

 eigenvalue-minimisations  :  6280
 total energy-change (2. order) : 0.1057045E+00  (-0.1785622E-01)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5227710 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.263086      0.000000     -3.586157 electrons x Angstroem
 Tr[quadrupol]     -6070.415265

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.359762 eV
 added-field ion interaction         67.871490 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26491E+00    rms(broyden)= 0.26491E+00
  rms(prec ) = 0.27644E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9630
  2.8268  2.8268  2.0716  2.0716  1.2529  1.2529  0.9770  0.9770  0.8216  0.8216
  0.7722  0.7722  0.6805  0.6805  0.4145  0.4145  0.2698  0.1768  0.0320  0.0442
  0.0661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       210.45044756
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435406.63952078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.70053771
  PAW double counting   =     32394.71421287   -32469.40880599
  entropy T*S    EENTRO =        -0.17090818
  eigenvalues    EBANDS =     -4799.38013834
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -710.10087747 eV

  energy without entropy =     -709.92996929  energy(sigma->0) =     -710.01542338


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




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


    POTLOK:  cpu time      0.3668: real time      0.3692
    SETDIJ:  cpu time      0.0041: real time      0.0043
     EDDAV:  cpu time     39.8819: real time     40.2398
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.4985: real time      1.5119
    MIXING:  cpu time      0.0253: real time      0.0255
    --------------------------------------------
      LOOP:  cpu time     41.7779: real time     42.1520

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) : 0.2657083E-01  (-0.4344322E-02)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5368641 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.259268      0.000000     -3.575318 electrons x Angstroem
 Tr[quadrupol]     -6070.454592

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.357591 eV
 added-field ion interaction         67.666347 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19678E+00    rms(broyden)= 0.19678E+00
  rms(prec ) = 0.21479E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0268
  3.4511  3.4511  2.1671  2.1671  1.2479  1.2479  0.9682  0.9682  0.8137  0.8137
  0.8472  0.8472  0.7807  0.7807  0.5058  0.5058  0.3311  0.3119  0.1770  0.0320
  0.0442  0.1298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       210.24747526
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435406.75102182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.68209020
  PAW double counting   =     32395.37077284   -32470.06500126
  entropy T*S    EENTRO =        -0.14278273
  eigenvalues    EBANDS =     -4799.04913680
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -710.07430664 eV

  energy without entropy =     -709.93152391  energy(sigma->0) =     -710.00291527


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




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


    POTLOK:  cpu time      0.3655: real time      0.3680
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time     47.0901: real time     47.5597
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      1.4973: real time      1.5104
    MIXING:  cpu time      0.0242: real time      0.0245
    --------------------------------------------
      LOOP:  cpu time     48.9872: real time     49.4727

 eigenvalue-minimisations  :  5752
 total energy-change (2. order) : 0.1341602E-01  (-0.3205960E-02)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5693453 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.244423      0.000000     -3.533169 electrons x Angstroem
 Tr[quadrupol]     -6071.482491

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.349209 eV
 added-field ion interaction         66.868646 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20703E+00    rms(broyden)= 0.20703E+00
  rms(prec ) = 0.27248E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0211
  3.6115  3.6115  1.8969  1.8969  1.2084  1.2084  1.2645  1.2645  0.8941  0.8941
  0.7763  0.7763  0.7694  0.7694  0.5649  0.5649  0.4820  0.3678  0.2818  0.1770
  0.0320  0.0442  0.1282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       209.45815615
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435413.05771137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52688435
  PAW double counting   =     32398.58986143   -32473.27348350
  entropy T*S    EENTRO =        -0.06089519
  eigenvalues    EBANDS =     -4791.87700016
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -710.06089062 eV

  energy without entropy =     -709.99999543  energy(sigma->0) =     -710.03044303


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




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


    POTLOK:  cpu time      0.3671: real time      0.3695
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     45.3798: real time     45.8136
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.4999: real time      1.5132
    MIXING:  cpu time      0.0265: real time      0.0268
    --------------------------------------------
      LOOP:  cpu time     47.2788: real time     47.7286

 eigenvalue-minimisations  :  5656
 total energy-change (2. order) : 0.7997620E-01  (-0.3259799E-02)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5350962 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.253453      0.000000     -3.558807 electrons x Angstroem
 Tr[quadrupol]     -6072.949218

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.354296 eV
 added-field ion interaction         67.353859 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20205E+00    rms(broyden)= 0.20205E+00
  rms(prec ) = 0.21494E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0266
  3.6734  3.6734  2.0257  2.0257  1.6262  1.2115  1.2115  0.9814  0.9814  1.0203
  0.6673  0.6673  0.7298  0.7298  0.8063  0.7011  0.4896  0.4534  0.2899  0.2899
  0.1770  0.1300  0.0320  0.0442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       209.93828234
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435426.39669097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.63420379
  PAW double counting   =     32401.08137266   -32475.77416792
  entropy T*S    EENTRO =        -0.15256762
  eigenvalues    EBANDS =     -4778.94464437
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.98091442 eV

  energy without entropy =     -709.82834680  energy(sigma->0) =     -709.90463061


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




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


    POTLOK:  cpu time      0.3757: real time      0.3788
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     41.6616: real time     42.0548
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      1.4927: real time      1.5062
    MIXING:  cpu time      0.0264: real time      0.0266
    --------------------------------------------
      LOOP:  cpu time     43.5609: real time     43.9709

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.5949497E-01  (-0.2643299E-02)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5387632 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.248253      0.000000     -3.544045 electrons x Angstroem
 Tr[quadrupol]     -6073.805923

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.351363 eV
 added-field ion interaction         67.074475 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17209E+00    rms(broyden)= 0.17209E+00
  rms(prec ) = 0.18530E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0619
  3.9981  3.9981  2.1917  2.1917  1.2376  1.2376  1.4792  1.0482  1.0482  1.1590
  0.7075  0.7075  0.8151  0.8151  0.8134  0.6509  0.5392  0.4502  0.4502  0.3361
  0.2893  0.1770  0.1296  0.0320  0.0442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       209.66183223
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435432.75759823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.61212344
  PAW double counting   =     32399.34482052   -32474.03614650
  entropy T*S    EENTRO =        -0.15245696
  eigenvalues    EBANDS =     -4772.22729162
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.92141945 eV

  energy without entropy =     -709.76896249  energy(sigma->0) =     -709.84519097


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




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


    POTLOK:  cpu time      0.3705: real time      0.3732
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     46.0717: real time     46.5029
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      1.5015: real time      1.5137
    MIXING:  cpu time      0.0265: real time      0.0267
    --------------------------------------------
      LOOP:  cpu time     47.9772: real time     48.4236

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) : 0.5314766E-01  (-0.2929646E-02)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5502228 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.236628      0.000000     -3.511038 electrons x Angstroem
 Tr[quadrupol]     -6075.271127

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.344848 eV
 added-field ion interaction         66.449799 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15613E+00    rms(broyden)= 0.15613E+00
  rms(prec ) = 0.18313E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0823
  4.1218  4.1218  2.4446  2.4446  1.5971  1.2497  1.2497  1.1188  1.1188  0.7461
  0.7461  0.9264  0.8450  0.8450  0.7996  0.7996  0.4926  0.4926  0.4885  0.4885
  0.3273  0.2922  0.1770  0.1296  0.0320  0.0442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       209.04367038
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435443.92807086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.58643359
  PAW double counting   =     32399.70506072   -32474.39820024
  entropy T*S    EENTRO =        -0.12793257
  eigenvalues    EBANDS =     -4760.38253048
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.86827179 eV

  energy without entropy =     -709.74033922  energy(sigma->0) =     -709.80430551


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




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


    POTLOK:  cpu time      0.3691: real time      0.3715
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     42.9774: real time     43.3563
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.5003: real time      1.5127
    MIXING:  cpu time      0.0261: real time      0.0263
    --------------------------------------------
      LOOP:  cpu time     44.8782: real time     45.2721

 eigenvalue-minimisations  :  5272
 total energy-change (2. order) : 0.5204498E-01  (-0.2322523E-02)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5429128 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.229803      0.000000     -3.491661 electrons x Angstroem
 Tr[quadrupol]     -6076.772965

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.341053 eV
 added-field ion interaction         66.083068 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12187E+00    rms(broyden)= 0.12187E+00
  rms(prec ) = 0.13606E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1072
  4.2306  4.2306  2.6178  2.6178  1.4839  1.2528  1.2528  1.2683  1.2683  1.1926
  0.8414  0.8414  0.7791  0.7791  0.7419  0.7419  0.6536  0.6536  0.5582  0.4413
  0.4413  0.3322  0.2913  0.1770  0.1296  0.0320  0.0442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       208.68073487
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435455.08122611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.56453166
  PAW double counting   =     32398.29791691   -32472.98967213
  entropy T*S    EENTRO =        -0.14910224
  eigenvalues    EBANDS =     -4748.77270745
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.81622681 eV

  energy without entropy =     -709.66712457  energy(sigma->0) =     -709.74167569


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




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


    POTLOK:  cpu time      0.3718: real time      0.3744
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     44.6978: real time     45.0974
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      1.4997: real time      1.5121
    MIXING:  cpu time      0.0270: real time      0.0272
    --------------------------------------------
      LOOP:  cpu time     46.6019: real time     47.0168

 eigenvalue-minimisations  :  5528
 total energy-change (2. order) : 0.2240407E-01  (-0.1316702E-02)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5443736 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.220348      0.000000     -3.464815 electrons x Angstroem
 Tr[quadrupol]     -6077.811385

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.335828 eV
 added-field ion interaction         65.574981 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11045E+00    rms(broyden)= 0.11045E+00
  rms(prec ) = 0.12520E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1695
  4.9272  4.9272  2.7075  2.7075  1.6288  1.6288  1.2405  1.2405  1.1694  1.1694
  0.9543  0.9543  0.7086  0.7086  0.8055  0.8055  0.7515  0.7515  0.5227  0.5227
  0.4538  0.4538  0.3307  0.2916  0.1770  0.1296  0.0320  0.0442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       208.17787184
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435462.18147540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53793089
  PAW double counting   =     32397.20340025   -32471.89144367
  entropy T*S    EENTRO =        -0.14645190
  eigenvalues    EBANDS =     -4741.12695242
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.79382274 eV

  energy without entropy =     -709.64737084  energy(sigma->0) =     -709.72059679


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




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


    POTLOK:  cpu time      0.3717: real time      0.3747
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     45.1048: real time     45.5277
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      1.4997: real time      1.5123
    MIXING:  cpu time      0.0268: real time      0.0271
    --------------------------------------------
      LOOP:  cpu time     47.0095: real time     47.4484

 eigenvalue-minimisations  :  5408
 total energy-change (2. order) : 0.2298373E-01  (-0.2288484E-02)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5510334 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.202967      0.000000     -3.415469 electrons x Angstroem
 Tr[quadrupol]     -6079.865150

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.326331 eV
 added-field ion interaction         64.641056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11324E+00    rms(broyden)= 0.11324E+00
  rms(prec ) = 0.13349E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1747
  4.8205  4.8205  2.8035  2.8035  1.7741  1.5813  1.5813  1.2348  1.2348  1.2833
  0.9919  0.9919  0.7391  0.7391  0.8188  0.8188  0.7312  0.7312  0.5687  0.5687
  0.5280  0.4483  0.4483  0.3310  0.2915  0.1770  0.1296  0.0320  0.0442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       207.25344480
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435476.74992792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.49358512
  PAW double counting   =     32398.30761110   -32472.99127878
  entropy T*S    EENTRO =        -0.13450445
  eigenvalues    EBANDS =     -4725.58306654
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.77083901 eV

  energy without entropy =     -709.63633456  energy(sigma->0) =     -709.70358678


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




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


    POTLOK:  cpu time      0.3725: real time      0.3747
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     41.2360: real time     41.6072
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.5009: real time      1.5137
    MIXING:  cpu time      0.0274: real time      0.0276
    --------------------------------------------
      LOOP:  cpu time     43.1427: real time     43.5290

 eigenvalue-minimisations  :  5016
 total energy-change (2. order) : 0.1542818E-01  (-0.1517927E-02)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5459368 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.199716      0.000000     -3.406237 electrons x Angstroem
 Tr[quadrupol]     -6080.709242

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.324569 eV
 added-field ion interaction         64.466330 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88719E-01    rms(broyden)= 0.88719E-01
  rms(prec ) = 0.10269E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1691
  4.8397  4.8397  2.9126  2.9126  1.9763  1.6636  1.6636  1.2280  1.2280  1.1108
  1.0356  1.0356  0.8343  0.8343  0.7523  0.7523  0.7355  0.7355  0.5999  0.5999
  0.5424  0.4456  0.4456  0.3456  0.3292  0.2914  0.1770  0.0320  0.0442  0.1296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       207.08048029
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435482.80260154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.48854592
  PAW double counting   =     32398.10359760   -32472.78430206
  entropy T*S    EENTRO =        -0.14791396
  eigenvalues    EBANDS =     -4719.32651476
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.75541083 eV

  energy without entropy =     -709.60749687  energy(sigma->0) =     -709.68145385


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




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


    POTLOK:  cpu time      0.3727: real time      0.3752
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time     43.6421: real time     44.0308
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5067: real time      1.5191
    MIXING:  cpu time      0.0287: real time      0.0289
    --------------------------------------------
      LOOP:  cpu time     45.5553: real time     45.9592

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.8483681E-02  (-0.2496084E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5420068 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.196868      0.000000     -3.398151 electrons x Angstroem
 Tr[quadrupol]     -6081.324286

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.323030 eV
 added-field ion interaction         64.313288 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76091E-01    rms(broyden)= 0.76091E-01
  rms(prec ) = 0.84760E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1668
  4.9596  4.9596  2.9629  2.9629  2.0395  1.6969  1.6969  1.2250  1.2250  1.0708
  1.0708  1.0947  0.7882  0.7882  0.7709  0.7709  0.7003  0.7003  0.6393  0.6393
  0.5789  0.4556  0.4556  0.4562  0.4562  0.3309  0.2915  0.1770  0.1296  0.0320
  0.0442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       206.92897826
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435487.39111532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.49958633
  PAW double counting   =     32397.84506915   -32472.52537288
  entropy T*S    EENTRO =        -0.15675332
  eigenvalues    EBANDS =     -4714.58061705
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.74692715 eV

  energy without entropy =     -709.59017383  energy(sigma->0) =     -709.66855049


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




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


    POTLOK:  cpu time      0.3738: real time      0.3762
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     41.7966: real time     42.1667
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      1.4975: real time      1.5101
    MIXING:  cpu time      0.0282: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time     43.7018: real time     44.0873

 eigenvalue-minimisations  :  5088
 total energy-change (2. order) : 0.5387730E-02  (-0.1654529E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5459497 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.188971      0.000000     -3.375731 electrons x Angstroem
 Tr[quadrupol]     -6082.147142

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.318781 eV
 added-field ion interaction         63.888980 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79342E-01    rms(broyden)= 0.79342E-01
  rms(prec ) = 0.95361E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2442
  5.3564  5.3564  3.1371  3.1371  2.6693  1.9583  1.9583  1.2381  1.2381  1.1660
  1.1660  0.9317  0.9317  0.9254  0.8138  0.8138  0.7401  0.7401  0.7770  0.6262
  0.6262  0.5700  0.5700  0.4495  0.4495  0.4628  0.3308  0.2915  0.1770  0.1296
  0.0320  0.0442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       206.50891801
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435492.89332184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.49470305
  PAW double counting   =     32398.64308214   -32473.32120329
  entropy T*S    EENTRO =        -0.14773508
  eigenvalues    EBANDS =     -4708.65928008
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.74153942 eV

  energy without entropy =     -709.59380433  energy(sigma->0) =     -709.66767188


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




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


    POTLOK:  cpu time      0.3726: real time      0.3754
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     44.3074: real time     44.6974
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      1.4992: real time      1.5117
    MIXING:  cpu time      0.0310: real time      0.0313
    --------------------------------------------
      LOOP:  cpu time     46.2152: real time     46.6207

 eigenvalue-minimisations  :  5496
 total energy-change (2. order) : 0.2507065E-01  (-0.1225703E-02)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5367501 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.173151      0.000000     -3.330814 electrons x Angstroem
 Tr[quadrupol]     -6084.821860

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310354 eV
 added-field ion interaction         63.038871 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51792E-01    rms(broyden)= 0.51792E-01
  rms(prec ) = 0.56578E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2506
  5.5036  5.5036  3.1668  3.1668  2.9848  2.0264  2.0264  1.2650  1.2650  1.2426
  1.2426  0.9473  0.9473  0.9345  0.8219  0.8219  0.7440  0.7440  0.7016  0.6707
  0.6707  0.5422  0.5422  0.4467  0.4467  0.4944  0.3969  0.3308  0.2915  0.1770
  0.0320  0.0442  0.1296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       205.66723634
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435512.28141470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53276751
  PAW double counting   =     32397.75230493   -32472.42920033
  entropy T*S    EENTRO =        -0.16494822
  eigenvalues    EBANDS =     -4688.42651197
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.71646877 eV

  energy without entropy =     -709.55152055  energy(sigma->0) =     -709.63399466


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




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


    POTLOK:  cpu time      0.3691: real time      0.3714
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     40.6982: real time     41.0648
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.4913: real time      1.5036
    MIXING:  cpu time      0.0310: real time      0.0312
    --------------------------------------------
      LOOP:  cpu time     42.5949: real time     42.9765

 eigenvalue-minimisations  :  4936
 total energy-change (2. order) : 0.9849896E-02  (-0.5187688E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5361845 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.161928      0.000000     -3.298950 electrons x Angstroem
 Tr[quadrupol]     -6086.406777

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.304445 eV
 added-field ion interaction         62.435827 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41572E-01    rms(broyden)= 0.41572E-01
  rms(prec ) = 0.46948E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3155
  7.9525  4.1608  4.1608  3.0435  3.0435  2.0509  2.0509  1.4121  1.4121  1.2386
  1.2386  0.9900  0.9900  0.9300  0.9300  0.8167  0.8167  0.7337  0.7337  0.7477
  0.7477  0.5526  0.5526  0.5371  0.5371  0.4488  0.4488  0.4458  0.3308  0.2915
  0.1770  0.0320  0.0442  0.1296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       205.07010141
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435523.01382239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53184703
  PAW double counting   =     32397.48395993   -32472.15737152
  entropy T*S    EENTRO =        -0.16493345
  eigenvalues    EBANDS =     -4677.08969756
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.70661887 eV

  energy without entropy =     -709.54168542  energy(sigma->0) =     -709.62415215


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




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


    POTLOK:  cpu time      0.3699: real time      0.3722
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     42.9761: real time     43.3725
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.5114: real time      1.5238
    MIXING:  cpu time      0.0301: real time      0.0305
    --------------------------------------------
      LOOP:  cpu time     44.8924: real time     45.3039

 eigenvalue-minimisations  :  5304
 total energy-change (2. order) : 0.8334049E-02  (-0.9087856E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5426102 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.142848      0.000000     -3.244777 electrons x Angstroem
 Tr[quadrupol]     -6088.969515

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.294528 eV
 added-field ion interaction         61.410543 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60238E-01    rms(broyden)= 0.60238E-01
  rms(prec ) = 0.71272E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3235
  9.3690  3.8596  3.8596  2.7895  2.7895  2.2875  2.2875  1.4093  1.4093  1.2336
  1.2336  1.0966  1.0966  0.9021  0.9021  0.7285  0.7285  0.7835  0.7835  0.7660
  0.7660  0.6035  0.6035  0.5567  0.5567  0.5755  0.4487  0.4487  0.4442  0.3308
  0.2915  0.1770  0.0320  0.0442  0.1296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.05473430
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435539.64529575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50076799
  PAW double counting   =     32396.68598555   -32471.35043211
  entropy T*S    EENTRO =        -0.15854624
  eigenvalues    EBANDS =     -4659.41879624
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.69828483 eV

  energy without entropy =     -709.53973859  energy(sigma->0) =     -709.61901171


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




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


    POTLOK:  cpu time      0.3698: real time      0.3722
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     42.4481: real time     42.8635
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.4938: real time      1.5068
    MIXING:  cpu time      0.0322: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     44.3492: real time     44.7803

 eigenvalue-minimisations  :  5024
 total energy-change (2. order) : 0.2885100E-02  (-0.1388255E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5411889 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.138690      0.000000     -3.232973 electrons x Angstroem
 Tr[quadrupol]     -6089.684431

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.292389 eV
 added-field ion interaction         61.187147 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56606E-01    rms(broyden)= 0.56606E-01
  rms(prec ) = 0.65483E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3188
  9.4364  3.9509  3.9509  2.7342  2.7342  2.4754  2.4754  1.4335  1.4335  1.2350
  1.2350  1.0971  1.0971  0.8601  0.8601  0.8460  0.8460  0.7385  0.7385  0.7856
  0.7856  0.6611  0.6611  0.5510  0.5510  0.4483  0.4483  0.4758  0.4758  0.4499
  0.3308  0.2915  0.1770  0.0320  0.0442  0.1296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       203.83347718
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435544.44223716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50066525
  PAW double counting   =     32395.70627752   -32470.37056333
  entropy T*S    EENTRO =        -0.16147785
  eigenvalues    EBANDS =     -4654.39483901
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.69539973 eV

  energy without entropy =     -709.53392188  energy(sigma->0) =     -709.61466080


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




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


    POTLOK:  cpu time      0.3684: real time      0.3708
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     39.0162: real time     39.3842
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      1.5021: real time      1.5141
    MIXING:  cpu time      0.0337: real time      0.0340
    --------------------------------------------
      LOOP:  cpu time     40.9255: real time     41.3083

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.4345096E-02  (-0.2087757E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5383981 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.129571      0.000000     -3.207082 electrons x Angstroem
 Tr[quadrupol]     -6091.395696

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.287725 eV
 added-field ion interaction         60.697123 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71778E-01    rms(broyden)= 0.71778E-01
  rms(prec ) = 0.76368E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3640
  9.9194  4.9898  3.0979  3.0979  2.7417  2.7417  2.0924  1.7108  1.7108  1.2377
  1.2377  1.2543  1.2543  0.9676  0.9676  0.9104  0.9104  0.7386  0.7386  0.7372
  0.7372  0.7481  0.7481  0.6299  0.5506  0.5506  0.5504  0.5504  0.4486  0.4486
  0.4453  0.3308  0.2915  0.1770  0.0442  0.0320  0.1296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       203.34811820
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435555.61134904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50179508
  PAW double counting   =     32394.52702262   -32469.18939044
  entropy T*S    EENTRO =        -0.16992616
  eigenvalues    EBANDS =     -4642.73062256
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.69105463 eV

  energy without entropy =     -709.52112847  energy(sigma->0) =     -709.60609155


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




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


    POTLOK:  cpu time      0.3678: real time      0.3704
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     42.5794: real time     42.9569
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      1.5015: real time      1.5137
    MIXING:  cpu time      0.0348: real time      0.0355
    --------------------------------------------
      LOOP:  cpu time     44.4888: real time     44.8819

 eigenvalue-minimisations  :  5256
 total energy-change (2. order) : 0.5226359E-02  (-0.3812320E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5438243 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.114414      0.000000     -3.164047 electrons x Angstroem
 Tr[quadrupol]     -6093.891905

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.280055 eV
 added-field ion interaction         59.882650 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56321E-01    rms(broyden)= 0.56321E-01
  rms(prec ) = 0.69471E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3698
 10.3813  4.7137  3.3808  3.3808  2.7991  2.5527  2.5527  1.7148  1.7148  1.2404
  1.2404  1.2486  1.2486  0.9642  0.9246  0.9246  0.8459  0.8459  0.7307  0.7307
  0.7872  0.7872  0.6210  0.6210  0.5575  0.5575  0.4487  0.4487  0.5675  0.5588
  0.5214  0.4366  0.3308  0.2915  0.1770  0.0442  0.0320  0.1296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       202.54131518
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435571.17223720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.47630622
  PAW double counting   =     32394.10805106   -32468.76726453
  entropy T*S    EENTRO =        -0.15678278
  eigenvalues    EBANDS =     -4626.34851389
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.68582827 eV

  energy without entropy =     -709.52904549  energy(sigma->0) =     -709.60743688


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




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


    POTLOK:  cpu time      0.3680: real time      0.3707
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     41.2919: real time     41.6655
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.5013: real time      1.5142
    MIXING:  cpu time      0.0352: real time      0.0356
    --------------------------------------------
      LOOP:  cpu time     43.2018: real time     43.5916

 eigenvalue-minimisations  :  5032
 total energy-change (2. order) : 0.2814366E-02  (-0.5461722E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5412783 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.112170      0.000000     -3.157676 electrons x Angstroem
 Tr[quadrupol]     -6094.634308

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.278928 eV
 added-field ion interaction         59.762084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49212E-01    rms(broyden)= 0.49212E-01
  rms(prec ) = 0.59573E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3625
 10.7137  4.0338  4.0338  2.8238  2.8238  2.7792  2.7792  1.6817  1.6817  1.2375
  1.2375  1.2133  1.2133  0.9637  0.9637  0.9299  0.9299  0.8975  0.7409  0.7409
  0.8179  0.8179  0.6595  0.6595  0.6260  0.6260  0.5412  0.5412  0.5410  0.5410
  0.4487  0.4487  0.4444  0.3308  0.2915  0.1770  0.0442  0.0320  0.1296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       202.42187547
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435576.14492800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.48347563
  PAW double counting   =     32394.65088753   -32469.31107669
  entropy T*S    EENTRO =        -0.16077393
  eigenvalues    EBANDS =     -4621.25577158
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.68301390 eV

  energy without entropy =     -709.52223998  energy(sigma->0) =     -709.60262694


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




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


    POTLOK:  cpu time      0.3731: real time      0.3757
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     42.1782: real time     42.5772
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      1.5070: real time      1.5195
    MIXING:  cpu time      0.0355: real time      0.0358
    --------------------------------------------
      LOOP:  cpu time     44.1043: real time     44.5188

 eigenvalue-minimisations  :  5136
 total energy-change (2. order) : 0.6663096E-02  (-0.2498645E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5365953 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.102306      0.000000     -3.129670 electrons x Angstroem
 Tr[quadrupol]     -6097.105249

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274002 eV
 added-field ion interaction         59.232044 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35478E-01    rms(broyden)= 0.35478E-01
  rms(prec ) = 0.39196E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3742
 10.8908  3.8704  3.8704  3.0593  3.0593  2.9279  2.9279  1.5600  1.5600  1.2696
  1.2696  1.2397  1.2397  1.1947  1.1947  0.9616  0.9616  0.9384  0.8300  0.8300
  0.7415  0.7415  0.7474  0.7474  0.6169  0.5771  0.5771  0.5721  0.5721  0.5358
  0.5358  0.4487  0.4487  0.4435  0.3308  0.2915  0.1770  0.0442  0.0320  0.1296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       201.89676074
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435591.90120195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.48072968
  PAW double counting   =     32395.21847216   -32469.87565744
  entropy T*S    EENTRO =        -0.17116995
  eigenvalues    EBANDS =     -4604.95758173
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.67635081 eV

  energy without entropy =     -709.50518085  energy(sigma->0) =     -709.59076583


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




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


    POTLOK:  cpu time      0.3624: real time      0.3651
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     41.0819: real time     41.4678
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.4941: real time      1.5065
    MIXING:  cpu time      0.0373: real time      0.0378
    --------------------------------------------
      LOOP:  cpu time     42.9805: real time     43.3821

 eigenvalue-minimisations  :  5000
 total energy-change (2. order) : 0.5898727E-02  (-0.3262412E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5330675 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.091669      0.000000     -3.099471 electrons x Angstroem
 Tr[quadrupol]     -6100.120560

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.268740 eV
 added-field ion interaction         58.660481 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14121E-01    rms(broyden)= 0.14120E-01
  rms(prec ) = 0.16920E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4379
 11.4886  5.8821  3.8625  3.1733  3.1733  2.8952  2.8952  1.7401  1.7401  1.4196
  1.4196  1.2416  1.2416  1.0892  1.0892  0.9219  0.9219  0.8805  0.8805  0.7374
  0.7374  0.8140  0.8140  0.7718  0.7718  0.6330  0.6330  0.5493  0.5493  0.5670
  0.5361  0.5361  0.4487  0.4487  0.4440  0.3308  0.2915  0.1770  0.1296  0.0442
  0.0320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       201.33046033
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435610.45216903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.47018968
  PAW double counting   =     32395.08611374   -32469.74272198
  entropy T*S    EENTRO =        -0.17584926
  eigenvalues    EBANDS =     -4585.81977324
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.67045208 eV

  energy without entropy =     -709.49460282  energy(sigma->0) =     -709.58252745


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




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


    POTLOK:  cpu time      0.3597: real time      0.3624
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time     41.2557: real time     41.6428
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.4989: real time      1.5119
    MIXING:  cpu time      0.0381: real time      0.0384
    --------------------------------------------
      LOOP:  cpu time     43.1583: real time     43.5614

 eigenvalue-minimisations  :  4976
 total energy-change (2. order) : 0.4209513E-02  (-0.2585520E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5333154 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.079755      0.000000     -3.065645 electrons x Angstroem
 Tr[quadrupol]     -6102.973926

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.262906 eV
 added-field ion interaction         58.020305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17306E-01    rms(broyden)= 0.17306E-01
  rms(prec ) = 0.19763E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4709
 11.7909  6.6767  3.5918  3.5918  3.2677  3.0362  3.0362  1.8889  1.8889  1.4710
  1.4710  1.2390  1.2390  1.0358  1.0358  1.0203  1.0203  0.8809  0.8809  0.8620
  0.8620  0.7386  0.7386  0.7834  0.7834  0.6478  0.6478  0.5487  0.5487  0.4487
  0.4487  0.5635  0.5635  0.5392  0.5392  0.4440  0.3308  0.2915  0.1770  0.0442
  0.0320  0.1296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.69611835
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435628.21879990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.47994153
  PAW double counting   =     32395.94977672   -32470.60675022
  entropy T*S    EENTRO =        -0.17401975
  eigenvalues    EBANDS =     -4567.42580697
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.66624257 eV

  energy without entropy =     -709.49222282  energy(sigma->0) =     -709.57923269


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




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


    POTLOK:  cpu time      0.3577: real time      0.3602
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     44.5639: real time     44.9941
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.5033: real time      1.5158
    MIXING:  cpu time      0.0407: real time      0.0411
    --------------------------------------------
      LOOP:  cpu time     46.4718: real time     46.9174

 eigenvalue-minimisations  :  5360
 total energy-change (2. order) : 0.3012432E-02  (-0.2959192E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5327064 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.071488      0.000000     -3.042173 electrons x Angstroem
 Tr[quadrupol]     -6105.852327

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258896 eV
 added-field ion interaction         57.576074 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31776E-01    rms(broyden)= 0.31775E-01
  rms(prec ) = 0.33952E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5606
 12.5232  9.7454  4.2632  4.2632  3.0296  3.0296  2.0315  2.0315  1.8561  1.4679
  1.4679  1.2407  1.2407  1.2088  1.1207  1.1207  1.0331  1.0331  0.9408  0.9408
  0.7382  0.7382  0.7975  0.7975  0.6792  0.6792  0.6305  0.6305  0.6596  0.6596
  0.5492  0.5492  0.4487  0.4487  0.5311  0.5311  0.4437  0.3308  0.2915  0.1770
  0.0442  0.0320  0.1296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.25589744
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435645.26104016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.48265676
  PAW double counting   =     32396.94514911   -32471.60384112
  entropy T*S    EENTRO =        -0.17333609
  eigenvalues    EBANDS =     -4549.94201375
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.66323014 eV

  energy without entropy =     -709.48989405  energy(sigma->0) =     -709.57656209


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




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


    POTLOK:  cpu time      0.3587: real time      0.3609
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     43.2307: real time     43.6181
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.5027: real time      1.5149
    MIXING:  cpu time      0.0415: real time      0.0419
    --------------------------------------------
      LOOP:  cpu time     45.1392: real time     45.5414

 eigenvalue-minimisations  :  5336
 total energy-change (2. order) : 0.2942284E-02  (-0.1647647E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5356530 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061394      0.000000     -3.013514 electrons x Angstroem
 Tr[quadrupol]     -6109.283450

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254041 eV
 added-field ion interaction         57.033668 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41230E-01    rms(broyden)= 0.41230E-01
  rms(prec ) = 0.44967E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6063
 15.1377  9.0361  4.3705  4.3705  2.9742  2.9742  2.3330  2.3330  1.4962  1.4962
  1.5857  1.2395  1.2395  1.2906  1.2906  1.0740  1.0740  1.0839  0.9492  0.9492
  0.8236  0.8236  0.7396  0.7396  0.7738  0.7738  0.6504  0.6504  0.6484  0.6240
  0.6240  0.5497  0.5497  0.4487  0.4487  0.5320  0.5320  0.4438  0.3308  0.2915
  0.1770  0.0442  0.0320  0.1296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.71834647
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435664.98714995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.46657030
  PAW double counting   =     32396.92512913   -32471.58370767
  entropy T*S    EENTRO =        -0.16858620
  eigenvalues    EBANDS =     -4529.66418761
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.66028785 eV

  energy without entropy =     -709.49170166  energy(sigma->0) =     -709.57599475


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




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


    POTLOK:  cpu time      0.3577: real time      0.3603
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     41.7311: real time     42.1033
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.4907: real time      1.5029
    MIXING:  cpu time      0.0405: real time      0.0408
    --------------------------------------------
      LOOP:  cpu time     43.6258: real time     44.0131

 eigenvalue-minimisations  :  5080
 total energy-change (2. order) : 0.2084485E-02  (-0.1005140E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5314367 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.059017      0.000000     -3.006766 electrons x Angstroem
 Tr[quadrupol]     -6111.046970

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252904 eV
 added-field ion interaction         56.905955 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34795E-01    rms(broyden)= 0.34795E-01
  rms(prec ) = 0.36671E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6451
 14.2031  9.2382  4.3549  4.3549  2.9454  2.9454  2.1573  1.9979  1.9979  1.7191
  1.5030  1.5030  1.2409  1.2409  1.0458  1.0458  0.8964  0.8964  0.9344  0.0440
  0.0320  0.6899  0.6899  0.1233  0.1740  0.6579  0.6579  0.6907  0.2942  0.3307
  0.4554  0.4554  0.6108  0.6108  0.5282  0.5282  0.4889  0.4889  0.5742  0.4561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.59177032
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435675.06843874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.47521388
  PAW double counting   =     32396.61489600   -32471.27471422
  entropy T*S    EENTRO =        -0.17679998
  eigenvalues    EBANDS =     -4519.45342829
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65820337 eV

  energy without entropy =     -709.48140339  energy(sigma->0) =     -709.56980338


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




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


    POTLOK:  cpu time      0.3575: real time      0.3600
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     44.6434: real time     45.0395
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.4933: real time      1.5055
    MIXING:  cpu time      0.0370: real time      0.0375
    --------------------------------------------
      LOOP:  cpu time     46.5372: real time     46.9486

 eigenvalue-minimisations  :  5560
 total energy-change (2. order) : 0.2224651E-02  (-0.1853816E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5328938 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.055980      0.000000     -2.998143 electrons x Angstroem
 Tr[quadrupol]     -6113.479228

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251456 eV
 added-field ion interaction         56.742754 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24304E-01    rms(broyden)= 0.24304E-01
  rms(prec ) = 0.26564E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6555
 14.8646  9.2039  4.4467  4.4467  2.9413  2.9413  2.3437  2.1980  2.1980  1.5053
  1.5053  1.2334  1.2334  1.3408  1.1635  1.1635  0.0440  0.0320  0.8962  0.8962
  0.1250  0.1735  0.6874  0.6874  0.8140  0.8140  0.2943  0.3308  0.4520  0.4520
  0.6436  0.6436  0.6962  0.6962  0.5175  0.5175  0.4548  0.5168  0.5168  0.6228
  0.6228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.43001728
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435687.95379605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.49946999
  PAW double counting   =     32398.34393593   -32473.00705612
  entropy T*S    EENTRO =        -0.17241762
  eigenvalues    EBANDS =     -4506.42942981
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65597872 eV

  energy without entropy =     -709.48356110  energy(sigma->0) =     -709.56976991


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




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


    POTLOK:  cpu time      0.3554: real time      0.3578
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     39.9167: real time     40.2753
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      1.4972: real time      1.5091
    MIXING:  cpu time      0.0392: real time      0.0398
    --------------------------------------------
      LOOP:  cpu time     41.8156: real time     42.1892

 eigenvalue-minimisations  :  4856
 total energy-change (2. order) : 0.9534899E-03  (-0.1010143E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5298420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.056142      0.000000     -2.998602 electrons x Angstroem
 Tr[quadrupol]     -6115.275118

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251533 eV
 added-field ion interaction         56.751453 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29905E-01    rms(broyden)= 0.29905E-01
  rms(prec ) = 0.31585E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7159
 16.2894  9.9852  4.6934  4.6934  2.9757  2.9757  2.3305  2.2364  2.2364  1.4948
  1.4948  1.4139  1.4139  1.2910  1.2910  1.2044  0.9477  0.9477  0.0440  0.0320
  0.8831  0.8831  0.1276  0.1699  0.6931  0.6931  0.8255  0.2954  0.3308  0.4478
  0.4478  0.6734  0.6734  0.5397  0.5397  0.6256  0.6256  0.4528  0.5057  0.5057
  0.5695  0.5695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.43863936
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435697.11769280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50260974
  PAW double counting   =     32398.18138021   -32472.84498376
  entropy T*S    EENTRO =        -0.17736311
  eigenvalues    EBANDS =     -4497.27091254
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65502523 eV

  energy without entropy =     -709.47766211  energy(sigma->0) =     -709.56634367


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




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


    POTLOK:  cpu time      0.3571: real time      0.3595
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     43.4669: real time     43.8490
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.4949: real time      1.5073
    MIXING:  cpu time      0.0396: real time      0.0400
    --------------------------------------------
      LOOP:  cpu time     45.3643: real time     45.7615

 eigenvalue-minimisations  :  5408
 total energy-change (2. order) : 0.1143315E-02  (-0.7165866E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5285011 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.055748      0.000000     -2.997483 electrons x Angstroem
 Tr[quadrupol]     -6117.987292

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251345 eV
 added-field ion interaction         56.730260 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35423E-01    rms(broyden)= 0.35423E-01
  rms(prec ) = 0.38384E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7798
 18.4060 10.0381  5.0534  5.0534  3.0449  3.0449  2.3181  2.3181  2.3608  1.4953
  1.4953  1.6282  1.6282  1.3094  1.3094  0.9955  0.9955  0.9707  0.9707  0.0320
  0.0436  0.9574  0.1279  0.1686  0.6823  0.6823  0.7787  0.7787  0.2952  0.3305
  0.4484  0.4484  0.6151  0.6151  0.5441  0.5441  0.6956  0.4466  0.5085  0.5085
  0.6078  0.6078  0.6276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.41763409
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435710.19295339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.49697674
  PAW double counting   =     32397.03577456   -32471.69822478
  entropy T*S    EENTRO =        -0.18029395
  eigenvalues    EBANDS =     -4484.16609285
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65388191 eV

  energy without entropy =     -709.47358796  energy(sigma->0) =     -709.56373494


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




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


    POTLOK:  cpu time      0.3550: real time      0.3575
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     42.4037: real time     42.7885
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.5147: real time      1.5362
    MIXING:  cpu time      0.0426: real time      0.0429
    --------------------------------------------
      LOOP:  cpu time     44.3219: real time     44.7311

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) : 0.1702785E-02  (-0.1932842E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5306781 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.056497      0.000000     -2.999610 electrons x Angstroem
 Tr[quadrupol]     -6120.639688

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.251702 eV
 added-field ion interaction         56.770526 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20588E-01    rms(broyden)= 0.20588E-01
  rms(prec ) = 0.21811E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8270
 20.2370 10.1061  5.1892  5.1892  3.1105  3.1105  2.5795  2.3876  2.3876  1.4991
  1.4991  1.5880  1.5880  1.3562  1.3562  1.1942  1.1942  0.9685  0.9685  0.0437
  0.0320  0.1277  0.1689  0.8619  0.8619  0.8130  0.8130  0.6827  0.6827  0.2998
  0.3318  0.4463  0.4463  0.6399  0.6399  0.5378  0.5378  0.4506  0.5021  0.5021
  0.6258  0.6258  0.6026  0.6026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.45754320
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435722.03664107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.49327254
  PAW double counting   =     32396.07456594   -32470.73618227
  entropy T*S    EENTRO =        -0.17738163
  eigenvalues    EBANDS =     -4472.36065351
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65217913 eV

  energy without entropy =     -709.47479749  energy(sigma->0) =     -709.56348831


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




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


    POTLOK:  cpu time      0.3545: real time      0.3570
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     40.7864: real time     41.1867
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.4948: real time      1.5074
    MIXING:  cpu time      0.0404: real time      0.0407
    --------------------------------------------
      LOOP:  cpu time     42.6821: real time     43.0979

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.6313295E-03  (-0.5451251E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5295431 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.057186      0.000000     -3.001566 electrons x Angstroem
 Tr[quadrupol]     -6122.437313

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252030 eV
 added-field ion interaction         56.807550 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19459E-01    rms(broyden)= 0.19459E-01
  rms(prec ) = 0.21080E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7227
 14.7487  9.6958  5.0202  5.0202  3.0781  3.0781  2.2495  2.2495  1.7729  1.5585
  1.5585  1.6028  1.6028  1.2146  1.2146  0.9718  0.9718  0.0453  0.0320  0.1248
  0.1758  0.8093  0.8093  0.7407  0.7407  0.6236  0.6236  0.6321  0.6321  0.5906
  0.5906  0.4462  0.4462  0.3176  0.3422  0.4651  0.4651  0.6056  0.5577  0.4823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.49423937
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435730.13719956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.49888468
  PAW double counting   =     32395.99768768   -32470.65926550
  entropy T*S    EENTRO =        -0.17901017
  eigenvalues    EBANDS =     -4464.30018197
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65154780 eV

  energy without entropy =     -709.47253763  energy(sigma->0) =     -709.56204271


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




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


    POTLOK:  cpu time      0.3524: real time      0.3550
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     41.3436: real time     41.7114
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.4988: real time      1.5113
    MIXING:  cpu time      0.0389: real time      0.0395
    --------------------------------------------
      LOOP:  cpu time     43.2392: real time     43.6226

 eigenvalue-minimisations  :  4952
 total energy-change (2. order) : 0.7060397E-04  (-0.5234690E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5286957 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.059716      0.000000     -3.008749 electrons x Angstroem
 Tr[quadrupol]     -6124.686146

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.253238 eV
 added-field ion interaction         56.943492 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24263E-01    rms(broyden)= 0.24263E-01
  rms(prec ) = 0.26710E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7332
 14.7414  9.9226  5.1187  5.1187  3.0354  3.0354  2.5072  2.1517  2.1517  1.5349
  1.5349  1.7149  1.5416  1.5416  1.1324  0.9730  0.9730  0.0320  0.0447  0.1250
  0.1764  0.9159  0.7776  0.7776  0.7720  0.7720  0.6254  0.6254  0.6932  0.6932
  0.4488  0.4488  0.3169  0.3414  0.5763  0.5763  0.4708  0.4708  0.4848  0.5835
  0.5835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.62897289
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435738.91219883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50192426
  PAW double counting   =     32395.43118243   -32470.09234296
  entropy T*S    EENTRO =        -0.18102741
  eigenvalues    EBANDS =     -4455.66128524
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65147719 eV

  energy without entropy =     -709.47044979  energy(sigma->0) =     -709.56096349


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




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


    POTLOK:  cpu time      0.3533: real time      0.3557
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     41.1239: real time     41.4871
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      1.4963: real time      1.5085
    MIXING:  cpu time      0.0387: real time      0.0391
    --------------------------------------------
      LOOP:  cpu time     43.0184: real time     43.3968

 eigenvalue-minimisations  :  4952
 total energy-change (2. order) : 0.3067648E-03  (-0.3975022E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5279288 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061973      0.000000     -3.015158 electrons x Angstroem
 Tr[quadrupol]     -6126.306194

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254318 eV
 added-field ion interaction         57.064775 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19798E-01    rms(broyden)= 0.19798E-01
  rms(prec ) = 0.23152E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7395
 14.9988  9.9726  5.1133  5.1133  3.5134  2.9914  2.9914  2.2636  2.2636  1.5335
  1.5335  1.6022  1.6022  1.3924  1.1074  1.1074  0.9556  0.9556  0.0320  0.0441
  0.1254  0.8459  0.8459  0.1780  0.7151  0.7151  0.7247  0.7247  0.6149  0.6149
  0.4428  0.4428  0.3016  0.3347  0.5828  0.5828  0.4945  0.4945  0.5754  0.5754
  0.4969  0.5442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.74917682
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435744.79546315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50259981
  PAW double counting   =     32395.04354528   -32469.70497153
  entropy T*S    EENTRO =        -0.18211955
  eigenvalues    EBANDS =     -4449.89723578
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65117043 eV

  energy without entropy =     -709.46905087  energy(sigma->0) =     -709.56011065


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




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


    POTLOK:  cpu time      0.3530: real time      0.3555
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     41.9358: real time     42.3056
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.5026: real time      1.5150
    MIXING:  cpu time      0.0403: real time      0.0409
    --------------------------------------------
      LOOP:  cpu time     43.8376: real time     44.2227

 eigenvalue-minimisations  :  5112
 total energy-change (2. order) : 0.2422418E-03  (-0.2810291E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5288887 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062701      0.000000     -3.017224 electrons x Angstroem
 Tr[quadrupol]     -6127.372521

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254667 eV
 added-field ion interaction         57.103881 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14973E-01    rms(broyden)= 0.14973E-01
  rms(prec ) = 0.17092E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7346
 15.0300 10.3553  4.8843  4.8843  3.4049  3.0965  2.7469  2.7469  2.1129  2.1129
  1.5242  1.5242  1.4943  1.4943  1.1784  1.1784  1.0016  1.0016  0.0443  0.0320
  0.1276  0.1678  0.8225  0.8225  0.7977  0.7977  0.7266  0.7266  0.6129  0.6129
  0.4439  0.4439  0.5966  0.5966  0.6146  0.6146  0.3237  0.3644  0.4455  0.4455
  0.5782  0.5782  0.4783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.78793410
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435748.11964928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50327313
  PAW double counting   =     32395.15939141   -32469.82049701
  entropy T*S    EENTRO =        -0.18067458
  eigenvalues    EBANDS =     -4446.61400363
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65092819 eV

  energy without entropy =     -709.47025360  energy(sigma->0) =     -709.56059089


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




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


    POTLOK:  cpu time      0.3521: real time      0.3543
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     40.8438: real time     41.2056
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.4982: real time      1.5104
    MIXING:  cpu time      0.0425: real time      0.0428
    --------------------------------------------
      LOOP:  cpu time     42.7419: real time     43.1185

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.1644145E-03  (-0.4136025E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5300286 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063282      0.000000     -3.018875 electrons x Angstroem
 Tr[quadrupol]     -6128.625169

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254945 eV
 added-field ion interaction         57.135125 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77649E-02    rms(broyden)= 0.77649E-02
  rms(prec ) = 0.84769E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7482
 15.0503 10.5657  4.5430  4.5430  3.9473  3.9473  2.6926  2.6926  2.1764  2.1764
  1.5476  1.5476  1.5518  1.5518  1.2851  1.2851  0.9593  0.9593  0.0320  0.0442
  0.1216  0.9445  0.9445  0.1797  0.9066  0.4435  0.4435  0.3217  0.3488  0.8032
  0.4497  0.4497  0.7140  0.7140  0.6004  0.6004  0.6470  0.6470  0.6042  0.6042
  0.6873  0.4900  0.5777  0.5777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.81889916
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435752.06320980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50530546
  PAW double counting   =     32395.47482969   -32470.13641651
  entropy T*S    EENTRO =        -0.17761350
  eigenvalues    EBANDS =     -4442.70585593
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65076377 eV

  energy without entropy =     -709.47315027  energy(sigma->0) =     -709.56195702


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




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


    POTLOK:  cpu time      0.3542: real time      0.3568
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     44.7519: real time     45.1504
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.5046: real time      1.5170
    MIXING:  cpu time      0.0406: real time      0.0409
    --------------------------------------------
      LOOP:  cpu time     46.6571: real time     47.0709

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) :-0.1126977E-03  (-0.8850156E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5294106 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062877      0.000000     -3.017724 electrons x Angstroem
 Tr[quadrupol]     -6130.368835

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254751 eV
 added-field ion interaction         57.113347 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10558E-01    rms(broyden)= 0.10558E-01
  rms(prec ) = 0.11405E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4804
 10.5960  5.6732  3.7021  3.7021  3.3555  2.5505  2.1223  2.1223  2.1979  2.1979
  1.2578  1.2578  1.3592  1.3592  1.2306  0.9959  0.9959  0.0238  0.0530  1.0210
  0.8654  0.8654  0.1961  0.9322  0.3156  0.3156  0.5624  0.5624  0.7369  0.7369
  0.3823  0.3823  0.6684  0.6684  0.4956  0.4956  0.5732  0.5732  0.5904  0.5257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.79731518
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435757.56951802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50734698
  PAW double counting   =     32395.42509711   -32470.08715737
  entropy T*S    EENTRO =        -0.17822815
  eigenvalues    EBANDS =     -4437.17902987
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65087647 eV

  energy without entropy =     -709.47264831  energy(sigma->0) =     -709.56176239


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




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


    POTLOK:  cpu time      0.3530: real time      0.3554
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time     42.3081: real time     42.7223
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.4966: real time      1.5087
    MIXING:  cpu time      0.0406: real time      0.0410
    --------------------------------------------
      LOOP:  cpu time     44.2048: real time     44.6338

 eigenvalue-minimisations  :  4984
 total energy-change (2. order) :-0.8698727E-04  (-0.6182616E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5304963 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.060451      0.000000     -3.010836 electrons x Angstroem
 Tr[quadrupol]     -6132.040271

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.253589 eV
 added-field ion interaction         56.982981 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13822E-01    rms(broyden)= 0.13822E-01
  rms(prec ) = 0.14644E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5229
 10.9995  7.1844  3.6965  3.6965  3.1601  2.9984  2.2855  2.1775  2.1775  2.0275
  1.5594  1.5594  1.2241  1.2241  0.9951  0.9951  1.0870  1.0870  0.0184  0.0538
  0.9074  0.9074  0.9356  0.1974  0.7623  0.7623  0.5702  0.5702  0.3137  0.3137
  0.6717  0.6717  0.3752  0.3944  0.5791  0.5791  0.4947  0.4947  0.6245  0.5941
  0.5119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.66811053
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435762.70549935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50919684
  PAW double counting   =     32395.43495818   -32470.09752420
  entropy T*S    EENTRO =        -0.17541143
  eigenvalues    EBANDS =     -4431.91809171
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65096346 eV

  energy without entropy =     -709.47555203  energy(sigma->0) =     -709.56325774


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




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


    POTLOK:  cpu time      0.3521: real time      0.3547
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time     39.2719: real time     39.6278
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.4986: real time      1.5109
    MIXING:  cpu time      0.0387: real time      0.0391
    --------------------------------------------
      LOOP:  cpu time     41.1671: real time     41.5384

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.2379573E-03  (-0.8646299E-05)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5302188 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.057958      0.000000     -3.003757 electrons x Angstroem
 Tr[quadrupol]     -6132.850135

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252398 eV
 added-field ion interaction         56.849005 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11887E-01    rms(broyden)= 0.11887E-01
  rms(prec ) = 0.12460E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5740
 11.9390  8.0371  3.6632  3.6632  3.5315  3.5315  2.2057  2.2057  1.9394  1.9394
  1.8188  1.8188  1.2321  1.2321  0.0136  0.0597  1.1095  1.1095  0.9647  0.9647
  0.9291  0.9291  0.9365  0.8077  0.8077  0.1982  0.3126  0.3126  0.5627  0.5627
  0.7675  0.6808  0.6808  0.3747  0.3904  0.5866  0.5866  0.4928  0.4928  0.5977
  0.5977  0.5208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.53532595
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435765.93678573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51037841
  PAW double counting   =     32395.15793420   -32469.82032026
  entropy T*S    EENTRO =        -0.17621965
  eigenvalues    EBANDS =     -4428.55433609
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65072550 eV

  energy without entropy =     -709.47450585  energy(sigma->0) =     -709.56261567


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




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


    POTLOK:  cpu time      0.3484: real time      0.3506
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     41.4890: real time     41.8569
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      1.4901: real time      1.5038
    MIXING:  cpu time      0.0401: real time      0.0404
    --------------------------------------------
      LOOP:  cpu time     43.3733: real time     43.7575

 eigenvalue-minimisations  :  5024
 total energy-change (2. order) : 0.2297994E-03  (-0.8323052E-05)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5304387 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.054991      0.000000     -2.995335 electrons x Angstroem
 Tr[quadrupol]     -6133.555512

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250985 eV
 added-field ion interaction         56.689615 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97894E-02    rms(broyden)= 0.97894E-02
  rms(prec ) = 0.10414E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5690
 11.8472  8.0516  4.1786  3.6927  3.6927  3.1052  2.1769  2.1446  2.1446  1.9564
  1.9564  1.6358  1.2372  1.2372  1.3021  1.1442  1.1442  0.0280  0.0614  0.9400
  0.9400  0.1897  0.8348  0.8348  0.9094  0.3439  0.3439  0.5712  0.5712  0.7905
  0.7905  0.7276  0.7276  0.3785  0.3785  0.4594  0.4594  0.5925  0.5925  0.6109
  0.6109  0.6231  0.5110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.37734931
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435768.41840335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51375854
  PAW double counting   =     32395.10584500   -32469.76804866
  entropy T*S    EENTRO =        -0.17594829
  eigenvalues    EBANDS =     -4425.91834592
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65049570 eV

  energy without entropy =     -709.47454741  energy(sigma->0) =     -709.56252155


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




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


    POTLOK:  cpu time      0.3461: real time      0.3485
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     37.3051: real time     37.6368
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      1.4993: real time      1.5115
    MIXING:  cpu time      0.0413: real time      0.0417
    --------------------------------------------
      LOOP:  cpu time     39.1977: real time     39.5443

 eigenvalue-minimisations  :  4376
 total energy-change (2. order) :-0.9604992E-04  (-0.8043603E-05)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5305650 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.053976      0.000000     -2.992452 electrons x Angstroem
 Tr[quadrupol]     -6134.219365

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250502 eV
 added-field ion interaction         56.635051 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13376E-01    rms(broyden)= 0.13376E-01
  rms(prec ) = 0.14178E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5765
 12.2020  8.1241  3.9577  3.7318  3.7318  3.2281  2.3447  2.3447  2.1792  1.8561
  1.8561  1.5838  1.5838  1.3543  1.3543  0.0324  1.1504  0.0613  0.9015  0.9015
  0.9574  0.9574  0.1901  0.9112  0.9112  0.7748  0.7748  0.3286  0.3286  0.7968
  0.7968  0.3415  0.5521  0.5521  0.4389  0.4976  0.4976  0.6473  0.6473  0.5109
  0.6495  0.6495  0.5876  0.5876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.32326870
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435769.93767972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51694857
  PAW double counting   =     32395.42078873   -32470.08299919
  entropy T*S    EENTRO =        -0.17573932
  eigenvalues    EBANDS =     -4424.34847719
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65059175 eV

  energy without entropy =     -709.47485243  energy(sigma->0) =     -709.56272209


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




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


    POTLOK:  cpu time      0.3449: real time      0.3474
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time     40.5995: real time     40.9598
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.5008: real time      1.5134
    MIXING:  cpu time      0.0413: real time      0.0417
    --------------------------------------------
      LOOP:  cpu time     42.4927: real time     42.8685

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.1617427E-03  (-0.1113092E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5306623 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.051509      0.000000     -2.985447 electrons x Angstroem
 Tr[quadrupol]     -6135.093896

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249331 eV
 added-field ion interaction         56.502472 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83703E-02    rms(broyden)= 0.83703E-02
  rms(prec ) = 0.92132E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5838
 12.0618  8.2248  3.7938  2.9894  2.9894  2.3706  2.3706  2.0295  1.6809  1.6809
  1.4708  1.4708  1.5754  1.5754  0.0100  0.0705  0.0895  1.3218  1.3218  0.2873
  0.2873  0.9781  0.9781  0.7273  0.7273  0.9788  0.7617  0.7617  0.8504  0.8504
  0.5020  0.5020  0.5931  0.5931  0.7230  0.7230  0.5759  0.5759  0.6396  0.6396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.19186073
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435771.82832169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52119983
  PAW double counting   =     32395.80671016   -32470.46908344
  entropy T*S    EENTRO =        -0.17525213
  eigenvalues    EBANDS =     -4422.33084114
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65043001 eV

  energy without entropy =     -709.47517788  energy(sigma->0) =     -709.56280394


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




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


    POTLOK:  cpu time      0.3448: real time      0.3470
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     45.4820: real time     45.8806
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.5167: real time      1.5292
    MIXING:  cpu time      0.0390: real time      0.0393
    --------------------------------------------
      LOOP:  cpu time     47.3883: real time     47.8020

 eigenvalue-minimisations  :  5712
 total energy-change (2. order) : 0.2072323E-03  (-0.3743611E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5316710 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.045769      0.000000     -2.969150 electrons x Angstroem
 Tr[quadrupol]     -6136.104229

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246616 eV
 added-field ion interaction         56.194045 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90709E-02    rms(broyden)= 0.90709E-02
  rms(prec ) = 0.11062E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6052
 12.2092  8.2723  4.8342  3.0348  3.0348  2.3192  2.2411  2.0745  2.0745  1.9162
  1.4362  1.4362  1.5096  1.5096  1.2918  1.2918  0.0102  0.0668  0.0840  1.0108
  1.0108  0.9695  0.9695  0.2891  0.2891  0.9494  0.7245  0.7245  0.7329  0.7329
  0.7335  0.7335  0.6098  0.6098  0.5070  0.5070  0.7196  0.5374  0.5374  0.6347
  0.6347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.88614796
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435774.25956039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52457913
  PAW double counting   =     32396.02140594   -32470.68386244
  entropy T*S    EENTRO =        -0.17380673
  eigenvalues    EBANDS =     -4419.59842391
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65022278 eV

  energy without entropy =     -709.47641605  energy(sigma->0) =     -709.56331941


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




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


    POTLOK:  cpu time      0.3468: real time      0.3490
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     39.0106: real time     39.3556
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.5206: real time      1.5331
    MIXING:  cpu time      0.0374: real time      0.0378
    --------------------------------------------
      LOOP:  cpu time     40.9215: real time     41.2817

 eigenvalue-minimisations  :  4664
 total energy-change (2. order) : 0.2236193E-04  (-0.5266149E-05)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5320129 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.042439      0.000000     -2.959697 electrons x Angstroem
 Tr[quadrupol]     -6136.657307

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.245048 eV
 added-field ion interaction         56.015138 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99746E-02    rms(broyden)= 0.99746E-02
  rms(prec ) = 0.12548E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6318
 12.1608  8.7659  5.3582  3.0636  3.0636  2.4781  2.4781  2.2496  2.2496  1.5417
  1.5417  1.6088  1.6088  1.4534  1.4534  0.0102  0.0624  0.1137  1.2399  1.1425
  1.1425  0.2764  0.2764  0.9950  0.9950  0.6995  0.6995  0.4991  0.4991  0.5855
  0.5855  0.7160  0.7160  0.7637  0.7637  0.5753  0.5753  0.5850  0.6760  0.6760
  0.8575  0.7334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.70880949
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435775.49635977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52443708
  PAW double counting   =     32396.14344527   -32470.80599828
  entropy T*S    EENTRO =        -0.17303560
  eigenvalues    EBANDS =     -4418.18479629
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65020041 eV

  energy without entropy =     -709.47716482  energy(sigma->0) =     -709.56368262


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




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


    POTLOK:  cpu time      0.3481: real time      0.3506
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     40.7187: real time     41.1230
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.4919: real time      1.5042
    MIXING:  cpu time      0.0395: real time      0.0399
    --------------------------------------------
      LOOP:  cpu time     42.6041: real time     43.0236

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) :-0.7265073E-05  (-0.3237282E-05)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5320555 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.039237      0.000000     -2.950604 electrons x Angstroem
 Tr[quadrupol]     -6137.262552

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243545 eV
 added-field ion interaction         55.843032 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97550E-02    rms(broyden)= 0.97550E-02
  rms(prec ) = 0.12473E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6680
 12.0551  9.8447  6.1764  3.0728  3.0728  2.5935  2.5935  2.1747  2.1747  1.6446
  1.6446  1.7623  1.7623  1.4383  1.4383  0.0105  1.2038  1.2038  0.0671  0.1095
  1.0231  1.0231  1.0761  0.2858  0.2858  0.7177  0.7177  0.8164  0.8164  0.7261
  0.7261  0.5587  0.5587  0.5285  0.5285  0.7621  0.7621  0.5163  0.6115  0.6115
  0.7176  0.6402  0.6719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.53820626
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435776.49346673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52547624
  PAW double counting   =     32396.34565096   -32471.00847204
  entropy T*S    EENTRO =        -0.17277146
  eigenvalues    EBANDS =     -4417.01812859
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65020768 eV

  energy without entropy =     -709.47743622  energy(sigma->0) =     -709.56382195


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




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


    POTLOK:  cpu time      0.3472: real time      0.3494
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     39.0247: real time     39.3745
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.4976: real time      1.5096
    MIXING:  cpu time      0.0415: real time      0.0419
    --------------------------------------------
      LOOP:  cpu time     40.9172: real time     41.2817

 eigenvalue-minimisations  :  4648
 total energy-change (2. order) : 0.3224047E-04  (-0.8869431E-05)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5316749 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035990      0.000000     -2.941386 electrons x Angstroem
 Tr[quadrupol]     -6137.892967

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242026 eV
 added-field ion interaction         55.668580 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67846E-02    rms(broyden)= 0.67846E-02
  rms(prec ) = 0.90829E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7514
 12.8297 12.0675  6.6357  3.0008  3.0008  2.6409  2.6409  2.2512  2.2512  2.0030
  2.0030  1.6157  1.6157  1.6051  1.3623  1.3623  0.0137  1.2458  1.2458  0.0690
  0.0923  0.9907  0.9907  0.2837  0.2837  0.7299  0.7299  0.8409  0.8409  0.6492
  0.6492  0.4888  0.4888  0.8713  0.7986  0.7986  0.6472  0.6472  0.6493  0.6493
  0.5768  0.5768  0.6607  0.6694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.36527354
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435777.59279452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52662732
  PAW double counting   =     32396.32144544   -32470.98460646
  entropy T*S    EENTRO =        -0.17318723
  eigenvalues    EBANDS =     -4415.74623120
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65017544 eV

  energy without entropy =     -709.47698821  energy(sigma->0) =     -709.56358182


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




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


    POTLOK:  cpu time      0.3510: real time      0.3535
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     37.0706: real time     37.4000
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.5172: real time      1.5296
    MIXING:  cpu time      0.0414: real time      0.0417
    --------------------------------------------
      LOOP:  cpu time     38.9854: real time     39.3301

 eigenvalue-minimisations  :  4344
 total energy-change (2. order) : 0.6940519E-04  (-0.1498532E-05)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5314833 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032749      0.000000     -2.932183 electrons x Angstroem
 Tr[quadrupol]     -6138.315887

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240513 eV
 added-field ion interaction         55.494411 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64287E-02    rms(broyden)= 0.64287E-02
  rms(prec ) = 0.84040E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7734
 16.0915  9.5481  4.7289  3.1370  3.1370  2.3757  2.3757  2.2012  1.7678  1.6447
  1.6447  1.4434  1.4434  1.4460  1.4460  0.0256  0.0588  0.1421  1.2236  0.2252
  1.0139  1.0139  0.4070  0.8666  0.8666  0.7433  0.7433  0.9456  0.6628  0.6628
  0.5187  0.5785  0.5785  0.7871  0.7871  0.8170  0.8170  0.7098  0.7098  0.5991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.19261681
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435778.33161592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52684416
  PAW double counting   =     32396.13740828   -32470.80074472
  entropy T*S    EENTRO =        -0.17343896
  eigenvalues    EBANDS =     -4414.83447336
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.65010603 eV

  energy without entropy =     -709.47666707  energy(sigma->0) =     -709.56338655


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




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


    POTLOK:  cpu time      0.3491: real time      0.3513
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     36.0800: real time     36.3957
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.5169: real time      1.5289
    MIXING:  cpu time      0.0382: real time      0.0385
    --------------------------------------------
      LOOP:  cpu time     37.9904: real time     38.3208

 eigenvalue-minimisations  :  4168
 total energy-change (2. order) : 0.1203131E-03  (-0.4120862E-05)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5311519 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033206      0.000000     -2.933482 electrons x Angstroem
 Tr[quadrupol]     -6138.084996

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240727 eV
 added-field ion interaction         55.518995 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52901E-02    rms(broyden)= 0.52901E-02
  rms(prec ) = 0.67060E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8757
 20.7472  9.5139  4.7890  3.1249  3.1249  2.3575  2.3575  2.3004  1.7833  1.7833
  1.7836  1.4612  1.4612  1.4814  1.4814  0.0314  0.0314  0.1858  0.1858  1.2491
  1.1211  1.1211  0.9621  0.9621  0.5758  0.5758  0.3815  0.7571  0.7571  0.8244
  0.8244  0.5165  0.7037  0.7037  0.5894  0.5894  0.8170  0.8170  0.6246  0.7088
  0.7353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.21698755
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435778.95640168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52319342
  PAW double counting   =     32395.78504360   -32470.44785379
  entropy T*S    EENTRO =        -0.17420567
  eigenvalues    EBANDS =     -4414.23004682
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64998572 eV

  energy without entropy =     -709.47578005  energy(sigma->0) =     -709.56288289


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




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


    POTLOK:  cpu time      0.3515: real time      0.3539
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time     34.6258: real time     34.9314
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.5225: real time      1.5352
    MIXING:  cpu time      0.0385: real time      0.0388
    --------------------------------------------
      LOOP:  cpu time     36.5439: real time     36.8649

 eigenvalue-minimisations  :  3944
 total energy-change (2. order) : 0.6110128E-04  (-0.2021711E-05)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5310142 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.029944      0.000000     -2.924220 electrons x Angstroem
 Tr[quadrupol]     -6138.554111

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239209 eV
 added-field ion interaction         55.343687 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49672E-02    rms(broyden)= 0.49672E-02
  rms(prec ) = 0.60073E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9335
 22.5727  9.4934  5.8283  3.3888  2.7421  2.3266  2.3266  2.3444  1.9490  1.9490
  1.7043  1.5314  1.5314  1.5084  1.5084  0.0159  0.0573  1.2324  1.2324  1.2488
  0.1406  1.0275  1.0275  0.2267  0.7669  0.7669  0.8135  0.8135  0.6084  0.6084
  0.4211  0.4570  0.7434  0.7434  0.8232  0.8232  0.5456  0.6502  0.6502  0.6616
  0.6616  0.7362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.04319745
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.73839471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52341184
  PAW double counting   =     32395.85632360   -32470.51913318
  entropy T*S    EENTRO =        -0.17464173
  eigenvalues    EBANDS =     -4413.27398555
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64992462 eV

  energy without entropy =     -709.47528288  energy(sigma->0) =     -709.56260375


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




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


    POTLOK:  cpu time      0.3519: real time      0.3543
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     33.7681: real time     34.0654
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.5197: real time      1.5321
    MIXING:  cpu time      0.0403: real time      0.0407
    --------------------------------------------
      LOOP:  cpu time     35.6853: real time     35.9978

 eigenvalue-minimisations  :  3836
 total energy-change (2. order) : 0.8667063E-04  (-0.3855383E-05)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5308003 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026145      0.000000     -2.913434 electrons x Angstroem
 Tr[quadrupol]     -6138.999259

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237447 eV
 added-field ion interaction         55.139555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45734E-02    rms(broyden)= 0.45734E-02
  rms(prec ) = 0.52163E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0380
 25.2782  9.8841  6.9888  3.5369  2.7869  2.4423  2.4423  2.3066  2.3066  1.8620
  1.8620  1.9884  1.4901  1.4901  1.4081  1.4081  0.0099  0.0727  0.1393  0.2119
  1.2457  1.1360  1.1360  0.7805  0.7805  0.8917  0.8917  0.4046  0.5935  0.5935
  0.8393  0.8393  0.7418  0.7418  0.9054  0.4714  0.6074  0.6074  0.5724  0.7962
  0.7161  0.7161  0.7113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.84082703
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.80156625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52523592
  PAW double counting   =     32396.18331123   -32470.84602338
  entropy T*S    EENTRO =        -0.17516927
  eigenvalues    EBANDS =     -4413.00975090
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64983795 eV

  energy without entropy =     -709.47466868  energy(sigma->0) =     -709.56225331


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




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


    POTLOK:  cpu time      0.3549: real time      0.3574
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     34.9212: real time     35.2358
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.5096: real time      1.5220
    MIXING:  cpu time      0.0418: real time      0.0422
    --------------------------------------------
      LOOP:  cpu time     36.8336: real time     37.1637

 eigenvalue-minimisations  :  3988
 total energy-change (2. order) : 0.1475126E-03  (-0.4630546E-05)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5302440 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.021616      0.000000     -2.900576 electrons x Angstroem
 Tr[quadrupol]     -6139.404535

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.235356 eV
 added-field ion interaction         54.896209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16070E-02    rms(broyden)= 0.16069E-02
  rms(prec ) = 0.17385E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0834
 26.2516 10.8602  7.6819  3.6968  2.9687  2.4077  2.2725  2.2725  2.2264  1.8282
  1.8282  1.8158  1.8158  1.5354  1.5354  1.4201  1.4201  0.0123  0.0733  0.1391
  1.2401  0.2161  0.8817  0.8817  1.0203  1.0203  0.9063  0.9063  0.7631  0.7631
  0.9050  0.5918  0.5918  0.7580  0.7580  0.4512  0.4512  0.5735  0.5735  0.7338
  0.7338  0.5740  0.6555  0.6555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.59957203
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.77797990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52502225
  PAW double counting   =     32396.38128870   -32471.04408013
  entropy T*S    EENTRO =        -0.17617863
  eigenvalues    EBANDS =     -4412.79063243
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64969044 eV

  energy without entropy =     -709.47351181  energy(sigma->0) =     -709.56160112


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




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


    POTLOK:  cpu time      0.3556: real time      0.3581
    SETDIJ:  cpu time      0.0038: real time      0.0039
     EDDAV:  cpu time     33.9218: real time     34.2234
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      1.5221: real time      1.5342
    MIXING:  cpu time      0.0418: real time      0.0422
    --------------------------------------------
      LOOP:  cpu time     35.8531: real time     36.1698

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) : 0.3882078E-04  (-0.1146270E-05)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5302020 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.020166      0.000000     -2.896458 electrons x Angstroem
 Tr[quadrupol]     -6139.562470

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234688 eV
 added-field ion interaction         54.818280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10871E-02    rms(broyden)= 0.10871E-02
  rms(prec ) = 0.12244E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9698
 20.7461 11.5668  5.0290  3.3763  2.4519  2.4519  2.2815  2.2815  1.8948  1.7253
  1.7253  1.4646  1.4646  1.4436  1.4436  0.0007  1.4428  0.0680  0.1174  1.2658
  1.1297  0.3342  0.7394  0.7394  0.8979  0.8979  1.0103  0.9108  0.9108  0.4838
  0.4838  0.6058  0.6058  0.5968  0.5968  0.7666  0.7666  0.6939  0.6939  0.6855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.52231152
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.51465861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52530839
  PAW double counting   =     32396.47624750   -32471.13919460
  entropy T*S    EENTRO =        -0.17613341
  eigenvalues    EBANDS =     -4412.97683008
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64965161 eV

  energy without entropy =     -709.47351821  energy(sigma->0) =     -709.56158491


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




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


    POTLOK:  cpu time      0.3517: real time      0.3544
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     32.5728: real time     32.8965
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.5219: real time      1.5339
    MIXING:  cpu time      0.0376: real time      0.0380
    --------------------------------------------
      LOOP:  cpu time     34.4903: real time     34.8291

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) : 0.3293506E-05  (-0.5122813E-06)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5303695 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019667      0.000000     -2.895042 electrons x Angstroem
 Tr[quadrupol]     -6139.633184

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234459 eV
 added-field ion interaction         54.791469 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45361E-03    rms(broyden)= 0.45360E-03
  rms(prec ) = 0.55654E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0411
 23.5859 11.5613  5.5165  3.3293  2.9698  2.2767  2.2767  2.2877  1.9465  1.5951
  1.5951  1.7189  1.7189  1.4475  1.4475  1.5003  0.0019  0.0729  0.1060  1.2170
  0.3355  0.7547  0.7547  0.9011  0.9011  1.0463  1.0463  0.9202  0.9202  0.9542
  0.4696  0.4696  0.7657  0.7657  0.6893  0.6893  0.5893  0.5893  0.6327  0.6327
  0.6860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.49572915
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.24211629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52468561
  PAW double counting   =     32396.47820419   -32471.14109500
  entropy T*S    EENTRO =        -0.17585649
  eigenvalues    EBANDS =     -4413.22249716
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64964832 eV

  energy without entropy =     -709.47379183  energy(sigma->0) =     -709.56172007


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




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


    POTLOK:  cpu time      0.3514: real time      0.3538
    SETDIJ:  cpu time      0.0040: real time      0.0042
     EDDAV:  cpu time     32.7403: real time     33.0366
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.5360: real time      1.5482
    MIXING:  cpu time      0.0381: real time      0.0385
    --------------------------------------------
      LOOP:  cpu time     34.6711: real time     34.9826

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.3710488E-04  (-0.5023471E-06)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5304599 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019473      0.000000     -2.894491 electrons x Angstroem
 Tr[quadrupol]     -6139.765120

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234370 eV
 added-field ion interaction         54.781038 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69078E-03    rms(broyden)= 0.69078E-03
  rms(prec ) = 0.82814E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1041
 23.8436 13.0255  6.6279  3.4679  3.2250  2.2271  2.1981  2.1981  1.8514  1.8514
  1.8944  1.6309  1.6309  1.3651  1.3651  1.4563  1.4563  0.0122  0.0889  0.0889
  1.2383  1.2383  1.1162  0.7565  0.7565  0.9148  0.9148  0.3910  0.9168  0.9168
  0.4323  0.4889  0.5927  0.5927  0.6039  0.6039  0.8210  0.6872  0.6872  0.7554
  0.7554  0.6864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.48538756
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.28643715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52470988
  PAW double counting   =     32396.47914506   -32471.14203177
  entropy T*S    EENTRO =        -0.17574857
  eigenvalues    EBANDS =     -4413.16800812
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64968543 eV

  energy without entropy =     -709.47393686  energy(sigma->0) =     -709.56181114


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




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


    POTLOK:  cpu time      0.3529: real time      0.3552
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     34.5474: real time     34.8528
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      1.5190: real time      1.5314
    MIXING:  cpu time      0.0397: real time      0.0400
    --------------------------------------------
      LOOP:  cpu time     36.4646: real time     36.7851

 eigenvalue-minimisations  :  3928
 total energy-change (2. order) :-0.1675042E-05  (-0.4429552E-06)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5304829 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019002      0.000000     -2.893154 electrons x Angstroem
 Tr[quadrupol]     -6139.823692

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234153 eV
 added-field ion interaction         54.755749 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54054E-03    rms(broyden)= 0.54054E-03
  rms(prec ) = 0.68986E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2012
 25.8721 14.5947  7.3607  3.5191  3.5191  2.2298  2.2298  2.2340  2.1206  2.1206
  1.8491  1.5925  1.5925  1.4346  1.4346  1.5183  1.5183  0.0121  0.0728  0.1226
  1.2768  1.1709  0.7858  0.7858  1.0333  1.0333  0.9023  0.9023  0.3554  0.9144
  0.9144  0.4630  0.4630  0.7541  0.7541  0.5928  0.5928  0.6574  0.6574  0.6678
  0.6678  0.7344  0.6266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.46031483
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.08745688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52466625
  PAW double counting   =     32396.48541925   -32471.14842844
  entropy T*S    EENTRO =        -0.17571987
  eigenvalues    EBANDS =     -4413.34177990
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64968710 eV

  energy without entropy =     -709.47396723  energy(sigma->0) =     -709.56182716


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




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


    POTLOK:  cpu time      0.3521: real time      0.3544
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     30.4534: real time     30.7208
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.5187: real time      1.5311
    MIXING:  cpu time      0.0419: real time      0.0423
    --------------------------------------------
      LOOP:  cpu time     32.3711: real time     32.6537

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.7527822E-05  (-0.2085137E-06)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5304603 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.018704      0.000000     -2.892309 electrons x Angstroem
 Tr[quadrupol]     -6139.894211

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234016 eV
 added-field ion interaction         54.739740 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40419E-03    rms(broyden)= 0.40419E-03
  rms(prec ) = 0.53448E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2800
 28.3082 14.9860  7.9489  4.5583  3.4060  2.3643  2.3643  2.2170  1.9555  1.9555
  1.8045  1.8045  1.6348  1.5855  1.5855  1.3800  1.3800  1.4596  0.0124  0.0726
  0.1194  1.2217  1.0533  1.0533  0.8062  0.8062  0.8993  0.8993  0.3916  0.9519
  0.8623  0.8623  0.4367  0.4702  0.5920  0.5920  0.6276  0.6276  0.6991  0.6991
  0.7316  0.7316  0.7414  0.6620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.44444285
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.10200556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52483489
  PAW double counting   =     32396.55883245   -32471.22189152
  entropy T*S    EENTRO =        -0.17574924
  eigenvalues    EBANDS =     -4413.31145617
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64969463 eV

  energy without entropy =     -709.47394539  energy(sigma->0) =     -709.56182001


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




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


    POTLOK:  cpu time      0.3535: real time      0.3563
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     30.6602: real time     30.9278
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.5206: real time      1.5331
    MIXING:  cpu time      0.0402: real time      0.0405
    --------------------------------------------
      LOOP:  cpu time     32.5800: real time     32.8632

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) : 0.8801755E-05  (-0.1434027E-06)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5304615 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.018243      0.000000     -2.890998 electrons x Angstroem
 Tr[quadrupol]     -6139.944748

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233804 eV
 added-field ion interaction         54.714937 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33663E-03    rms(broyden)= 0.33663E-03
  rms(prec ) = 0.46347E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2955
 27.7762 12.2648  8.0892  3.9529  2.8714  2.5124  2.3141  2.1309  1.9112  1.9112
  1.8562  1.6224  1.6224  1.4826  1.4826  0.0126  0.1027  0.1027  1.3396  1.2971
  0.3508  0.7134  0.7134  0.9697  0.9697  1.1124  1.0401  1.0401  0.4566  0.8652
  0.8652  0.7868  0.7868  0.6382  0.6382  0.6164  0.6164  0.5926  0.6492  0.7450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.41985236
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.15085623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52485888
  PAW double counting   =     32396.59284215   -32471.25587288
  entropy T*S    EENTRO =        -0.17574659
  eigenvalues    EBANDS =     -4413.23806119
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64968583 eV

  energy without entropy =     -709.47393924  energy(sigma->0) =     -709.56181253


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




--------------------------------------- Iteration      1(  77)  ---------------------------------------


    POTLOK:  cpu time      0.3502: real time      0.3529
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     29.5854: real time     29.8544
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.5181: real time      1.5302
    MIXING:  cpu time      0.0383: real time      0.0386
    --------------------------------------------
      LOOP:  cpu time     31.4984: real time     31.7825

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.4212663E-05  (-0.5138464E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5304426 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.017910      0.000000     -2.890055 electrons x Angstroem
 Tr[quadrupol]     -6139.977597

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233652 eV
 added-field ion interaction         54.697080 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24533E-03    rms(broyden)= 0.24533E-03
  rms(prec ) = 0.35276E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3552
 29.7953 12.3568  8.5175  4.5845  2.7314  2.7314  2.3137  1.9704  1.9704  1.9872
  1.9872  1.6151  1.6151  1.4563  1.4563  0.0171  0.1019  0.1019  1.4846  1.3077
  1.1371  1.1371  0.7192  0.7192  0.3720  1.0927  1.0927  1.1120  0.4571  0.8963
  0.8963  0.5785  0.5785  0.6439  0.6439  0.6228  0.7123  0.7123  0.7988  0.7988
  0.7384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.40214754
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.22429732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52489524
  PAW double counting   =     32396.60780759   -32471.27082744
  entropy T*S    EENTRO =        -0.17577733
  eigenvalues    EBANDS =     -4413.14692756
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64968161 eV

  energy without entropy =     -709.47390429  energy(sigma->0) =     -709.56179295


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




--------------------------------------- Iteration      1(  78)  ---------------------------------------


    POTLOK:  cpu time      0.3526: real time      0.3552
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     28.1501: real time     28.3950
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      1.5147: real time      1.5271
    MIXING:  cpu time      0.0387: real time      0.0390
    --------------------------------------------
      LOOP:  cpu time     30.0628: real time     30.3230

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.1235580E-04  (-0.4363987E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5304515 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.017275      0.000000     -2.888250 electrons x Angstroem
 Tr[quadrupol]     -6140.017506

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233360 eV
 added-field ion interaction         54.662930 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21041E-03    rms(broyden)= 0.21041E-03
  rms(prec ) = 0.31289E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3691
 30.1899 12.4787  8.9769  4.8833  2.7797  2.7797  2.3429  1.8760  1.8760  2.0213
  2.0213  1.8316  1.7974  1.7974  1.4721  1.4721  0.0278  0.1032  0.1032  1.2463
  1.2463  1.0309  1.0309  0.7144  0.7144  1.1417  1.0268  1.0268  1.0050  0.3884
  0.4633  0.8008  0.8008  0.7798  0.7798  0.6113  0.6113  0.6202  0.6202  0.6337
  0.6337  0.7467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.36828886
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.28159291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52489746
  PAW double counting   =     32396.61674340   -32471.27975952
  entropy T*S    EENTRO =        -0.17577315
  eigenvalues    EBANDS =     -4413.05577106
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64966926 eV

  energy without entropy =     -709.47389611  energy(sigma->0) =     -709.56178268


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




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time      0.3553: real time      0.3576
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     29.5238: real time     29.7828
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.5153: real time      1.5277
    MIXING:  cpu time      0.0407: real time      0.0411
    --------------------------------------------
      LOOP:  cpu time     31.4410: real time     31.7152

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.9043957E-05  (-0.3975106E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5304662 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016782      0.000000     -2.886849 electrons x Angstroem
 Tr[quadrupol]     -6140.035332

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233134 eV
 added-field ion interaction         54.636420 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29492E-03    rms(broyden)= 0.29492E-03
  rms(prec ) = 0.41713E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3828
 30.2454 13.1727  9.1814  4.8793  2.9581  2.9581  2.3998  2.3033  1.9818  1.9818
  1.9862  1.9862  1.7297  1.7297  1.4785  1.4785  0.0329  0.0947  0.1261  1.2778
  1.2778  1.0676  1.0676  1.1580  0.7202  0.7202  1.0673  1.0673  0.3933  0.4392
  0.8879  0.8879  0.5839  0.5839  0.8526  0.8526  0.6591  0.6591  0.6091  0.6686
  0.7482  0.7542  0.7542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.34200570
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.25688001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52496629
  PAW double counting   =     32396.60691092   -32471.26996728
  entropy T*S    EENTRO =        -0.17572324
  eigenvalues    EBANDS =     -4413.05427027
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64966021 eV

  energy without entropy =     -709.47393698  energy(sigma->0) =     -709.56179859


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      0.3568: real time      0.3593
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     29.2353: real time     29.4930
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.5285: real time      1.5410
    MIXING:  cpu time      0.0410: real time      0.0414
    --------------------------------------------
      LOOP:  cpu time     31.1677: real time     31.4408

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.2033915E-04  (-0.6074259E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5304602 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016091      0.000000     -2.884888 electrons x Angstroem
 Tr[quadrupol]     -6140.049212

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232817 eV
 added-field ion interaction         54.599298 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26907E-03    rms(broyden)= 0.26907E-03
  rms(prec ) = 0.36425E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4316
 30.5770 13.1982 10.5568  5.3569  3.7427  2.8735  2.5347  2.2731  2.0141  2.0141
  2.1350  1.8996  1.7317  1.7317  1.6357  0.0333  0.1044  0.1044  1.4192  1.4192
  1.2793  1.2793  0.7220  0.7220  1.0263  1.0263  1.1371  1.1371  0.3890  0.9482
  0.9482  0.4535  0.9188  0.9188  0.5759  0.5759  0.6583  0.6583  0.6226  0.6671
  0.7414  0.7414  0.7449  0.7449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.30520072
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.19140954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52482350
  PAW double counting   =     32396.61138062   -32471.27446016
  entropy T*S    EENTRO =        -0.17573136
  eigenvalues    EBANDS =     -4413.08274133
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64963988 eV

  energy without entropy =     -709.47390852  energy(sigma->0) =     -709.56177420


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      0.3587: real time      0.3610
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     29.6189: real time     29.9035
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.5068: real time      1.5198
    MIXING:  cpu time      0.0406: real time      0.0413
    --------------------------------------------
      LOOP:  cpu time     31.5311: real time     31.8318

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.2844015E-04  (-0.7522436E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5304333 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.015353      0.000000     -2.882795 electrons x Angstroem
 Tr[quadrupol]     -6140.079010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232479 eV
 added-field ion interaction         54.559684 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16979E-03    rms(broyden)= 0.16979E-03
  rms(prec ) = 0.22635E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3136
 27.7632 11.2059  6.8842  4.9568  3.0346  2.6048  2.0772  2.0772  2.1392  2.1392
  2.0380  1.6782  1.5860  1.5860  1.5053  1.5053  0.0554  0.0723  0.1815  1.2199
  1.2199  1.1957  1.1957  0.3733  0.6863  0.6863  0.4330  1.0162  1.0162  0.9958
  0.9958  0.8139  0.8139  0.6908  0.6908  0.6278  0.6278  0.7247  0.7247  0.7067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.26592383
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.23182015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52479397
  PAW double counting   =     32396.63296701   -32471.29605509
  entropy T*S    EENTRO =        -0.17577640
  eigenvalues    EBANDS =     -4413.00294227
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64961144 eV

  energy without entropy =     -709.47383504  energy(sigma->0) =     -709.56172324


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      0.3599: real time      0.3623
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     27.1481: real time     27.3900
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      1.4982: real time      1.5107
    MIXING:  cpu time      0.0379: real time      0.0383
    --------------------------------------------
      LOOP:  cpu time     29.0494: real time     29.3065

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1590344E-04  (-0.4320475E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5304244 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.014999      0.000000     -2.881787 electrons x Angstroem
 Tr[quadrupol]     -6140.097761

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232317 eV
 added-field ion interaction         54.540615 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10752E-03    rms(broyden)= 0.10752E-03
  rms(prec ) = 0.14021E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3380
 27.7864 12.5252  7.2369  5.0884  3.0693  2.4193  2.4193  2.2312  2.2312  2.0515
  2.0515  0.0586  0.0645  1.6771  1.5886  1.5886  0.1807  1.5114  1.4145  1.4145
  1.2693  1.2693  1.2172  0.3711  0.7117  0.7117  0.4250  1.0844  1.0246  1.0246
  0.8756  0.8756  0.9411  0.7174  0.7174  0.7679  0.6922  0.6922  0.6200  0.6200
  0.6199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.24701779
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.26354580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52470734
  PAW double counting   =     32396.64343075   -32471.30650565
  entropy T*S    EENTRO =        -0.17581116
  eigenvalues    EBANDS =     -4412.95218647
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64959553 eV

  energy without entropy =     -709.47378437  energy(sigma->0) =     -709.56168995


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      0.3585: real time      0.3618
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     27.9139: real time     28.1670
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.5122: real time      1.5249
    MIXING:  cpu time      0.0388: real time      0.0392
    --------------------------------------------
      LOOP:  cpu time     29.8286: real time     30.0981

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.8282019E-05  (-0.1748412E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5304049 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.014826      0.000000     -2.881298 electrons x Angstroem
 Tr[quadrupol]     -6140.098427

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232238 eV
 added-field ion interaction         54.531346 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67739E-04    rms(broyden)= 0.67738E-04
  rms(prec ) = 0.95926E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3879
 28.6828 13.9789  7.3432  5.1471  3.0746  2.5800  2.5800  2.4038  2.4038  2.0816
  2.0816  0.0600  0.0600  1.6203  1.6203  1.6797  1.5304  1.5304  1.5155  0.1852
  1.2561  1.2561  1.2248  0.3712  0.7036  0.7036  1.0858  1.0262  1.0262  0.4342
  0.8886  0.8886  0.9188  0.7833  0.7833  0.8086  0.6690  0.6690  0.6231  0.6527
  0.6527  0.7070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.23782711
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.23507783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52463866
  PAW double counting   =     32396.63958904   -32471.30267245
  entropy T*S    EENTRO =        -0.17584270
  eigenvalues    EBANDS =     -4412.97134675
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64958725 eV

  energy without entropy =     -709.47374455  energy(sigma->0) =     -709.56166590


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      0.3578: real time      0.3603
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time     27.0497: real time     27.2877
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      1.5168: real time      1.5292
    MIXING:  cpu time      0.0394: real time      0.0401
    --------------------------------------------
      LOOP:  cpu time     28.9698: real time     29.2233

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.2176559E-05  (-0.1098793E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5303917 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.014776      0.000000     -2.881156 electrons x Angstroem
 Tr[quadrupol]     -6140.092539

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232215 eV
 added-field ion interaction         54.528662 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93031E-04    rms(broyden)= 0.93030E-04
  rms(prec ) = 0.13529E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3963
 29.4028 14.2678  7.2633  5.3254  3.0814  2.9038  2.9038  2.3063  2.3063  2.1443
  2.1443  0.0601  0.0601  0.1859  1.6106  1.6106  1.6781  1.5134  1.5134  1.5002
  1.2930  1.2930  0.3706  0.4264  0.7345  0.7345  1.1486  1.1486  1.0846  1.0846
  0.9369  0.9369  0.8335  0.8335  0.9061  0.7769  0.7769  0.6614  0.6614  0.6478
  0.6478  0.6286  0.6949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.23516671
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.18144620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52459375
  PAW double counting   =     32396.64395645   -32471.30703982
  entropy T*S    EENTRO =        -0.17587313
  eigenvalues    EBANDS =     -4413.02224050
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64958507 eV

  energy without entropy =     -709.47371194  energy(sigma->0) =     -709.56164851


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      0.3565: real time      0.3589
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     27.6134: real time     27.8590
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      1.5092: real time      1.5218
    MIXING:  cpu time      0.0415: real time      0.0419
    --------------------------------------------
      LOOP:  cpu time     29.5261: real time     29.7871

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) :-0.2955261E-05  (-0.6207208E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5303824 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.014822      0.000000     -2.881286 electrons x Angstroem
 Tr[quadrupol]     -6140.088453

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232236 eV
 added-field ion interaction         54.531131 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12335E-03    rms(broyden)= 0.12335E-03
  rms(prec ) = 0.17345E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4033
 29.4684 14.3611  7.3161  5.3268  3.2459  3.2459  3.0721  2.2778  2.2778  2.2609
  2.0129  2.0129  0.0638  0.0638  1.5935  1.5935  1.6801  1.5293  1.5293  1.5900
  0.1840  1.2468  1.2468  1.2546  0.3692  0.7312  0.7312  1.0223  1.0223  0.4274
  1.0761  1.0113  0.8789  0.8789  0.8616  0.8616  0.7519  0.7519  0.6624  0.6624
  0.5964  0.6442  0.6442  0.7058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.23761476
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.14499934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52456824
  PAW double counting   =     32396.64516797   -32471.30825438
  entropy T*S    EENTRO =        -0.17588865
  eigenvalues    EBANDS =     -4413.06109429
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64958803 eV

  energy without entropy =     -709.47369938  energy(sigma->0) =     -709.56164370


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      0.3563: real time      0.3589
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     26.8899: real time     27.1282
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.5108: real time      1.5234
    MIXING:  cpu time      0.0408: real time      0.0411
    --------------------------------------------
      LOOP:  cpu time     28.8026: real time     29.0567

 eigenvalue-minimisations  :  2716
 total energy-change (2. order) :-0.1467869E-04  (-0.1583721E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5303753 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.015080      0.000000     -2.882019 electrons x Angstroem
 Tr[quadrupol]     -6140.090538

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232354 eV
 added-field ion interaction         54.545005 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16050E-03    rms(broyden)= 0.16050E-03
  rms(prec ) = 0.21736E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3516
 26.2555 14.1985  6.3774  4.1117  2.9203  2.9203  2.8360  2.3810  1.9667  1.9667
  1.8891  0.0448  0.0884  1.6334  1.6334  1.5509  1.5509  0.1583  1.2919  1.2919
  1.3728  1.3728  1.2045  1.2045  0.4000  0.7190  0.7190  0.4683  1.0143  0.9099
  0.9099  0.6332  0.6332  0.8727  0.8727  0.7896  0.7896  0.6643  0.7229  0.7229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.25137024
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.11356468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52451242
  PAW double counting   =     32396.64520390   -32471.30828669
  entropy T*S    EENTRO =        -0.17590825
  eigenvalues    EBANDS =     -4413.10622732
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64960271 eV

  energy without entropy =     -709.47369445  energy(sigma->0) =     -709.56164858


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      0.3571: real time      0.3595
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     26.7831: real time     27.0200
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.5150: real time      1.5273
    MIXING:  cpu time      0.0384: real time      0.0387
    --------------------------------------------
      LOOP:  cpu time     28.6991: real time     28.9510

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.1092633E-04  (-0.1559454E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5303658 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.015294      0.000000     -2.882627 electrons x Angstroem
 Tr[quadrupol]     -6140.099458

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232452 eV
 added-field ion interaction         54.556509 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18239E-03    rms(broyden)= 0.18239E-03
  rms(prec ) = 0.24486E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3527
 26.2902 14.2387  6.7472  4.3145  3.1349  3.1349  2.8429  2.4759  2.0716  1.8632
  1.8632  0.0439  0.0892  0.1583  1.6794  1.5558  1.5558  1.4091  1.4091  1.5150
  1.3850  1.3850  1.3992  0.4002  1.0807  1.0807  0.7188  0.7188  0.9137  0.9137
  0.5144  0.6403  0.6403  0.6134  0.8527  0.8527  0.8235  0.8235  0.7514  0.7514
  0.8085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.26277612
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.11661681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52449347
  PAW double counting   =     32396.64122682   -32471.30431099
  entropy T*S    EENTRO =        -0.17592192
  eigenvalues    EBANDS =     -4413.11455799
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64961363 eV

  energy without entropy =     -709.47369171  energy(sigma->0) =     -709.56165267


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      0.3572: real time      0.3595
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     26.9991: real time     27.2394
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.5259: real time      1.5389
    MIXING:  cpu time      0.0389: real time      0.0392
    --------------------------------------------
      LOOP:  cpu time     28.9274: real time     29.1835

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1513679E-04  (-0.1684019E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5303690 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.015614      0.000000     -2.883535 electrons x Angstroem
 Tr[quadrupol]     -6140.103362

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232599 eV
 added-field ion interaction         54.573690 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14618E-03    rms(broyden)= 0.14618E-03
  rms(prec ) = 0.19606E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3908
 26.2947 14.6293  7.5774  5.1668  3.3107  3.3107  2.9668  2.5136  2.0124  2.0124
  1.9445  0.0460  0.0874  1.6402  1.6402  1.5778  1.5778  1.4985  1.4985  0.1630
  1.2569  1.2569  1.2656  1.2656  0.4001  0.7197  0.7197  0.4789  1.1086  1.0323
  1.0323  0.8956  0.8956  0.6391  0.6391  0.6641  0.7720  0.7720  0.7270  0.7270
  0.8391  0.8391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.27981081
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.08173749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52443745
  PAW double counting   =     32396.63898299   -32471.30205816
  entropy T*S    EENTRO =        -0.17591074
  eigenvalues    EBANDS =     -4413.16645130
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64962877 eV

  energy without entropy =     -709.47371803  energy(sigma->0) =     -709.56167340


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      0.3593: real time      0.3617
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     27.1725: real time     27.4107
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.5260: real time      1.5382
    MIXING:  cpu time      0.0397: real time      0.0401
    --------------------------------------------
      LOOP:  cpu time     29.1034: real time     29.3566

 eigenvalue-minimisations  :  2756
 total energy-change (2. order) :-0.1879252E-04  (-0.9676201E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5303691 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016038      0.000000     -2.884740 electrons x Angstroem
 Tr[quadrupol]     -6140.103708

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232793 eV
 added-field ion interaction         54.596492 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13668E-03    rms(broyden)= 0.13668E-03
  rms(prec ) = 0.18263E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4332
 26.3008 15.4732  8.5083  5.7979  3.3850  3.3850  3.1923  2.5141  2.1059  2.1059
  0.0549  0.0864  1.9396  0.1598  1.5756  1.5756  1.6407  1.6407  1.4872  1.4872
  1.3203  1.3203  1.2941  1.2941  0.4032  1.1335  1.0375  1.0375  0.7163  0.7163
  0.4843  0.9664  0.9664  0.6351  0.6351  0.8139  0.8139  0.6526  0.8385  0.8385
  0.7577  0.7577  0.7797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.30241817
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435778.99797501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52427925
  PAW double counting   =     32396.63299673   -32471.29605766
  entropy T*S    EENTRO =        -0.17591390
  eigenvalues    EBANDS =     -4413.27269281
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64964756 eV

  energy without entropy =     -709.47373366  energy(sigma->0) =     -709.56169061


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      0.3634: real time      0.3660
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     30.3005: real time     30.5679
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      1.5122: real time      1.5247
    MIXING:  cpu time      0.0400: real time      0.0404
    --------------------------------------------
      LOOP:  cpu time     32.2218: real time     32.5047

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.1281139E-04  (-0.4719919E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5303739 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016324      0.000000     -2.885551 electrons x Angstroem
 Tr[quadrupol]     -6140.100624

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232924 eV
 added-field ion interaction         54.611849 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11653E-03    rms(broyden)= 0.11653E-03
  rms(prec ) = 0.15635E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4975
 26.3051 15.9366 10.8731  6.4665  3.3564  3.3564  3.3003  2.5169  2.2150  2.2150
  1.9958  0.0254  1.6159  1.6159  1.5426  1.5426  1.6306  1.6306  1.6029  0.0904
  0.1608  1.2600  1.2600  1.2987  1.2987  0.4068  1.1565  0.7183  0.7183  0.4834
  1.0104  1.0104  0.9016  0.9016  0.6420  0.6420  0.8075  0.8075  0.9061  0.8292
  0.7366  0.7675  0.6779  0.6526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.31764444
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435778.92397501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52411616
  PAW double counting   =     32396.62319440   -32471.28624813
  entropy T*S    EENTRO =        -0.17591023
  eigenvalues    EBANDS =     -4413.36177968
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64966037 eV

  energy without entropy =     -709.47375014  energy(sigma->0) =     -709.56170526


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      0.3591: real time      0.3616
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     29.5746: real time     29.8531
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.5163: real time      1.5298
    MIXING:  cpu time      0.0412: real time      0.0415
    --------------------------------------------
      LOOP:  cpu time     31.4973: real time     31.7922

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.1392147E-04  (-0.4052722E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5303768 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016616      0.000000     -2.886379 electrons x Angstroem
 Tr[quadrupol]     -6140.099682

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233058 eV
 added-field ion interaction         54.627514 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93199E-04    rms(broyden)= 0.93199E-04
  rms(prec ) = 0.12535E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5100
 22.8450 15.0245 11.4159  5.2810  3.5243  3.5243  3.0176  2.5826  2.1360  1.9066
  1.9066  1.7181  1.7181  0.0548  0.0956  0.1381  1.6248  1.6248  1.5519  1.2920
  1.2920  0.3816  1.2433  1.2433  1.0756  1.0756  0.9797  0.9797  0.7610  0.7610
  0.5645  0.8068  0.8068  0.9712  0.6263  0.8690  0.8230  0.6909  0.7326  0.7326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.33317558
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435778.86128426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52400693
  PAW double counting   =     32396.61739687   -32471.28045002
  entropy T*S    EENTRO =        -0.17590545
  eigenvalues    EBANDS =     -4413.43991160
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64967430 eV

  energy without entropy =     -709.47376884  energy(sigma->0) =     -709.56172157


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      0.3625: real time      0.3649
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     28.3258: real time     28.5753
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      1.5010: real time      1.5139
    MIXING:  cpu time      0.0390: real time      0.0394
    --------------------------------------------
      LOOP:  cpu time     30.2333: real time     30.4985

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.1687236E-04  (-0.6360831E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5303839 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016937      0.000000     -2.887292 electrons x Angstroem
 Tr[quadrupol]     -6140.105888

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233205 eV
 added-field ion interaction         54.644787 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58934E-04    rms(broyden)= 0.58934E-04
  rms(prec ) = 0.78227E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5726
 22.8793 17.2961 11.5360  4.9498  4.9498  3.2044  3.0410  2.7194  2.2375  2.0638
  2.0638  1.7348  1.7348  0.0685  0.0974  0.1223  1.5818  1.5818  1.6025  1.2598
  1.2598  0.3841  1.3036  1.2413  1.2413  1.1843  1.1843  1.0159  1.0159  0.7624
  0.7624  0.8337  0.8337  0.5638  0.6188  0.7108  0.7108  0.6929  0.8362  0.8362
  0.7592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.35030100
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435778.82737786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52387436
  PAW double counting   =     32396.61282998   -32471.27587422
  entropy T*S    EENTRO =        -0.17589712
  eigenvalues    EBANDS =     -4413.49084497
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64969117 eV

  energy without entropy =     -709.47379405  energy(sigma->0) =     -709.56174261


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      0.3612: real time      0.3642
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     27.3200: real time     27.5646
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.4983: real time      1.5109
    MIXING:  cpu time      0.0387: real time      0.0390
    --------------------------------------------
      LOOP:  cpu time     29.2236: real time     29.4843

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1091172E-04  (-0.7873912E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5303793 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.017118      0.000000     -2.887804 electrons x Angstroem
 Tr[quadrupol]     -6140.120512

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233288 eV
 added-field ion interaction         54.654478 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62489E-04    rms(broyden)= 0.62489E-04
  rms(prec ) = 0.84045E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6417
 23.2890 19.2560 11.5756  5.6969  5.6969  3.4308  2.9717  2.9717  2.2785  2.0373
  2.0373  1.7797  1.7797  0.0682  0.1117  0.1117  1.5355  1.5355  1.5953  1.2659
  1.2659  1.4642  1.3779  0.3833  1.2371  1.2371  0.9024  0.9024  1.1014  1.0339
  1.0339  0.7466  0.7466  0.5272  0.6526  0.6526  0.8587  0.7731  0.7731  0.6988
  0.7784  0.7784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.35990989
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435778.82529656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52377969
  PAW double counting   =     32396.61564520   -32471.27868836
  entropy T*S    EENTRO =        -0.17590505
  eigenvalues    EBANDS =     -4413.50244456
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64970208 eV

  energy without entropy =     -709.47379703  energy(sigma->0) =     -709.56174955


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      0.3618: real time      0.3643
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     29.5531: real time     29.8123
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.4939: real time      1.5062
    MIXING:  cpu time      0.0404: real time      0.0412
    --------------------------------------------
      LOOP:  cpu time     31.4544: real time     31.7293

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1212250E-04  (-0.4997951E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5303845 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.017338      0.000000     -2.888429 electrons x Angstroem
 Tr[quadrupol]     -6140.130502

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233389 eV
 added-field ion interaction         54.666322 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35609E-04    rms(broyden)= 0.35609E-04
  rms(prec ) = 0.46666E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7962
 26.1948 22.0523 11.8754  6.7842  6.1056  3.2561  3.2561  2.8945  2.5341  2.0287
  2.0287  1.8831  1.8831  1.6538  1.6538  0.0648  0.1111  0.1111  1.6080  1.5528
  1.2793  1.2793  1.3507  1.2645  1.2645  0.3762  1.0849  1.0849  0.8460  0.8460
  0.7925  0.7925  0.9711  0.9711  0.5911  0.5911  0.6637  0.6637  0.8223  0.8223
  0.8411  0.7523  0.7523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.37165259
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435778.82715650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52370690
  PAW double counting   =     32396.61578443   -32471.27882615
  entropy T*S    EENTRO =        -0.17589794
  eigenvalues    EBANDS =     -4413.51227521
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64971420 eV

  energy without entropy =     -709.47381626  energy(sigma->0) =     -709.56176523


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      0.3601: real time      0.3624
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     28.8732: real time     29.1335
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      1.4960: real time      1.5089
    MIXING:  cpu time      0.0413: real time      0.0417
    --------------------------------------------
      LOOP:  cpu time     30.7762: real time     31.0522

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.6435963E-05  (-0.3103575E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5303844 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.017457      0.000000     -2.888767 electrons x Angstroem
 Tr[quadrupol]     -6140.132254

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233444 eV
 added-field ion interaction         54.672703 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27620E-04    rms(broyden)= 0.27620E-04
  rms(prec ) = 0.36829E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9405
 31.9264 22.5289 12.0355  8.2391  5.7888  3.3337  3.3337  2.8219  2.6797  2.1527
  2.1527  1.8825  1.6991  1.6991  0.0729  0.1005  0.1267  1.6154  1.6154  1.5895
  1.2935  1.2935  1.3468  1.3468  0.3783  1.2518  1.1621  1.1621  0.9369  0.9369
  0.7662  0.7662  0.9153  0.9153  1.0070  0.5622  0.6158  0.6295  0.8523  0.8285
  0.8285  0.6909  0.7517  0.7517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.37797898
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435778.80366726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52365392
  PAW double counting   =     32396.61426133   -32471.27730462
  entropy T*S    EENTRO =        -0.17589789
  eigenvalues    EBANDS =     -4413.54204276
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64972064 eV

  energy without entropy =     -709.47382275  energy(sigma->0) =     -709.56177169


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      0.3635: real time      0.3660
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     28.1577: real time     28.4277
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      1.4948: real time      1.5072
    MIXING:  cpu time      0.0412: real time      0.0415
    --------------------------------------------
      LOOP:  cpu time     30.0637: real time     30.3490

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.3068359E-05  (-0.1859498E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5303862 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.017512      0.000000     -2.888925 electrons x Angstroem
 Tr[quadrupol]     -6140.131504

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233469 eV
 added-field ion interaction         54.675695 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24171E-04    rms(broyden)= 0.24171E-04
  rms(prec ) = 0.32336E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9019
 38.2743 11.4854 10.1380  7.3441  3.8228  3.3507  3.0511  3.0511  2.8752  2.0453
  2.0453  0.0897  0.1227  0.1227  1.6951  1.6951  1.6873  1.4850  1.4850  1.4958
  1.4958  0.4474  1.4049  1.2247  1.2247  0.5827  0.7663  0.7663  0.9667  0.9667
  0.7022  0.7022  0.7596  0.7596  0.7958  0.9374  0.9374  1.0621  1.0892  1.1241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.38094528
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435778.78352608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52361368
  PAW double counting   =     32396.61190923   -32471.27495108
  entropy T*S    EENTRO =        -0.17589782
  eigenvalues    EBANDS =     -4413.56511459
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64972371 eV

  energy without entropy =     -709.47382589  energy(sigma->0) =     -709.56177480


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      0.3621: real time      0.3645
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     28.1940: real time     28.4511
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      1.4942: real time      1.5069
    MIXING:  cpu time      0.0377: real time      0.0380
    --------------------------------------------
      LOOP:  cpu time     30.0930: real time     30.3658

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.3404624E-05  (-0.1725370E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5303884 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.017575      0.000000     -2.889103 electrons x Angstroem
 Tr[quadrupol]     -6140.129373

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233498 eV
 added-field ion interaction         54.679078 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13279E-04    rms(broyden)= 0.13279E-04
  rms(prec ) = 0.17944E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0169
 43.1964 11.5117 10.6695  7.5270  3.9784  3.9784  3.0809  3.0809  2.7742  2.0309
  2.0309  0.0900  0.1250  0.1250  1.8714  1.7482  1.7482  1.4645  1.4645  1.3984
  1.3984  1.3810  1.4169  0.4442  1.1860  1.1860  0.9613  0.9613  1.1527  0.7619
  0.7619  0.5846  1.0741  0.9540  0.9540  0.9316  0.7049  0.7049  0.7940  0.7430
  0.7430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.38429949
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435778.76153703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52358692
  PAW double counting   =     32396.61065941   -32471.27370182
  entropy T*S    EENTRO =        -0.17589447
  eigenvalues    EBANDS =     -4413.59043728
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64972711 eV

  energy without entropy =     -709.47383264  energy(sigma->0) =     -709.56177987


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      0.3553: real time      0.3583
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     28.6064: real time     28.8624
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      1.4957: real time      1.5079
    MIXING:  cpu time      0.0411: real time      0.0415
    --------------------------------------------
      LOOP:  cpu time     30.5051: real time     30.7767

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.1146458E-05  (-0.1265037E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5303886 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.017596      0.000000     -2.889161 electrons x Angstroem
 Tr[quadrupol]     -6140.128238

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233507 eV
 added-field ion interaction         54.680175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11959E-04    rms(broyden)= 0.11959E-04
  rms(prec ) = 0.16663E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0557
 44.8474 11.5352 11.1026  7.8481  4.1793  4.1793  3.0911  3.0911  2.8277  2.1357
  2.1357  0.0896  0.1234  0.1234  1.8808  1.6735  1.6735  1.6605  1.6605  1.4517
  1.4517  1.4685  1.3966  0.4365  1.2236  1.2236  1.1482  1.0897  1.0897  0.9540
  0.9540  0.7779  0.7779  0.5817  0.9390  0.9390  0.8975  0.7215  0.7215  0.7444
  0.7454  0.7454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.38538697
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435778.74930341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52357983
  PAW double counting   =     32396.61174949   -32471.27479171
  entropy T*S    EENTRO =        -0.17589462
  eigenvalues    EBANDS =     -4413.60375247
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64972826 eV

  energy without entropy =     -709.47383363  energy(sigma->0) =     -709.56178095


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      0.3600: real time      0.3626
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     28.5797: real time     28.8313
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.4962: real time      1.5087
    MIXING:  cpu time      0.0398: real time      0.0401
    --------------------------------------------
      LOOP:  cpu time     30.4818: real time     30.7489

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.1130567E-05  (-0.1133025E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5303884 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.017616      0.000000     -2.889220 electrons x Angstroem
 Tr[quadrupol]     -6140.126539

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233517 eV
 added-field ion interaction         54.681279 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10578E-04    rms(broyden)= 0.10578E-04
  rms(prec ) = 0.14779E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0519
 44.9884 12.0607 11.2210  7.8480  4.7681  4.0837  3.1452  3.1452  2.7578  2.5941
  0.0874  0.1230  0.1230  1.9442  1.9442  1.8656  1.8656  1.4500  1.4500  1.5851
  1.5851  1.3857  1.3660  1.3660  0.4345  1.1837  1.1837  1.1971  1.1688  0.9396
  0.9396  0.5806  0.7792  0.7792  0.9706  0.9706  0.7062  0.7062  0.8290  0.8290
  0.7538  0.7637  0.7637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.38648157
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435778.73871282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52357554
  PAW double counting   =     32396.61277876   -32471.27582049
  entropy T*S    EENTRO =        -0.17589432
  eigenvalues    EBANDS =     -4413.61543529
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64972939 eV

  energy without entropy =     -709.47383506  energy(sigma->0) =     -709.56178223


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      0.3607: real time      0.3631
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     28.4519: real time     28.6987
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     28.8187: real time     29.0679

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.4465692E-06  (-0.9848246E-09)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5303884 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.017623      0.000000     -2.889238 electrons x Angstroem
 Tr[quadrupol]     -6140.126191

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233520 eV
 added-field ion interaction         54.681623 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.38682293
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435778.73529245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52357145
  PAW double counting   =     32396.61339210   -32471.27643290
  entropy T*S    EENTRO =        -0.17589384
  eigenvalues    EBANDS =     -4413.61919479
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.64972983 eV

  energy without entropy =     -709.47383600  energy(sigma->0) =     -709.56178292


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




 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 -62.9366       2 -61.7103       3 -56.5743       4 -57.6980       5 -57.3456
       6 -58.2338       7 -60.4208       8 -57.8139       9 -58.6558      10 -62.5985
      11 -61.3728      12 -62.7273      13 -58.1718      14 -58.6440      15 -59.5440
      16 -59.1041      17 -59.9785      18 -61.7734      19 -60.8561      20 -59.5359
      21 -60.4380      22 -59.9927      23 -60.9019      24 -59.0845      25 -57.3221
      26 -61.2791      27 -62.8501      28 -56.5503      29 -62.0555      30 -62.8993
      31 -56.3481      32 -56.4137      33 -56.4890      34 -57.0605      35 -63.1207
      36 -56.4886      37 -40.0727      38 -44.4172      39 -42.6482      40 -43.5471
      41 -45.2693      42 -44.9291      43 -44.0017      44 -45.7608      45 -44.8423
      46 -47.0719      47 -43.1014      48 -43.9748      49 -40.1274      50 -45.9585
      51 -47.2388      52 -47.1165      53 -44.4427      54 -43.5378      55 -40.5365
      56 -42.2255      57 -43.0920      58 -42.1858      59 -47.1565      60 -42.6558
      61 -41.8013      62 -40.3023      63 -41.3244      64 -45.3942      65 -46.7689
      66 -45.6696      67 -41.3288      68 -46.7816      69 -41.0020      70 -41.7169
      71 -40.2291      72 -40.6815      73 -76.4129      74 -74.8594      75 -76.0520
      76 -75.6505      77 -76.3197      78 -76.1865      79 -75.2996      80 -75.3571
      81 -72.6662      82 -74.9533      83 -70.0971      84 -70.0818      85 -70.1613
      86 -70.0028      87 -70.1756      88 -69.9511      89 -70.9312      90 -70.6432
      91 -71.3958      92 -70.9079      93 -71.7528      94 -74.4783      95 -71.2819
      96 -71.8160      97 -72.6861      98 -72.2377      99 -73.1180     100 -76.3693
     101 -73.5739     102 -73.1255     103 -74.0033     104 -73.5609     105 -74.4403
     106 -74.0200     107 -72.2261     108 -76.5887
 
 
 
 E-fermi :  -4.5591     XC(G=0):  -2.9405     alpha+bet : -1.7637

 Fermi energy:        -4.5590922910

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7695      2.00000
      2     -25.6010      2.00000
      3     -25.5753      2.00000
      4     -25.5406      2.00000
      5     -25.3146      2.00000
      6     -25.1780      2.00000
      7     -24.7978      2.00000
      8     -24.4968      2.00000
      9     -24.4436      2.00000
     10     -24.0922      2.00000
     11     -24.0002      2.00000
     12     -23.6171      2.00000
     13     -23.5809      2.00000
     14     -23.1596      2.00000
     15     -23.1433      2.00000
     16     -22.7133      2.00000
     17     -22.7009      2.00000
     18     -22.2650      2.00000
     19     -22.2581      2.00000
     20     -21.8256      2.00000
     21     -21.8063      2.00000
     22     -21.3775      2.00000
     23     -21.3653      2.00000
     24     -20.9544      2.00000
     25     -20.8948      2.00000
     26     -20.5348      2.00000
     27     -20.4206      2.00000
     28     -20.0646      2.00000
     29     -20.0428      2.00000
     30     -19.7766      2.00000
     31     -19.3198      2.00000
     32     -19.2883      2.00000
     33     -19.2019      2.00000
     34     -19.1429      2.00000
     35     -19.0782      2.00000
     36     -19.0384      2.00000
     37     -17.4766      2.00000
     38     -17.3729      2.00000
     39     -17.3387      2.00000
     40     -17.2817      2.00000
     41     -17.0581      2.00000
     42     -16.9863      2.00000
     43     -16.4612      2.00000
     44     -16.2402      2.00000
     45     -16.1603      2.00000
     46     -15.8698      2.00000
     47     -15.7472      2.00000
     48     -15.4027      2.00000
     49     -15.3213      2.00000
     50     -14.9217      2.00000
     51     -14.8967      2.00000
     52     -14.4812      2.00000
     53     -14.4552      2.00000
     54     -14.0282      2.00000
     55     -14.0168      2.00000
     56     -13.5825      2.00000
     57     -13.5709      2.00000
     58     -13.1363      2.00000
     59     -13.1282      2.00000
     60     -12.7086      2.00000
     61     -12.6625      2.00000
     62     -12.2838      2.00000
     63     -12.1988      2.00000
     64     -12.1894      2.00000
     65     -12.1001      2.00000
     66     -11.9718      2.00000
     67     -11.9511      2.00000
     68     -11.9048      2.00000
     69     -11.8144      2.00000
     70     -11.8067      2.00000
     71     -11.8039      2.00000
     72     -11.7074      2.00000
     73     -11.6784      2.00000
     74     -11.6466      2.00000
     75     -11.6203      2.00000
     76     -11.5863      2.00000
     77     -11.4965      2.00000
     78     -11.4760      2.00000
     79     -11.4377      2.00000
     80     -11.4167      2.00000
     81     -11.2207      2.00000
     82     -11.2066      2.00000
     83     -11.1264      2.00000
     84     -11.1064      2.00000
     85     -11.0772      2.00000
     86     -11.0272      2.00000
     87     -10.9868      2.00000
     88     -10.8030      2.00000
     89     -10.7973      2.00000
     90     -10.7555      2.00000
     91     -10.7486      2.00000
     92     -10.7450      2.00000
     93     -10.6940      2.00000
     94     -10.5932      2.00000
     95     -10.5464      2.00000
     96     -10.4479      2.00000
     97     -10.4318      2.00000
     98     -10.4186      2.00000
     99     -10.3899      2.00000
    100     -10.3813      2.00000
    101     -10.3147      2.00000
    102     -10.0485      2.00000
    103     -10.0099      2.00000
    104      -9.9666      2.00000
    105      -9.9307      2.00000
    106      -9.9173      2.00000
    107      -9.8848      2.00000
    108      -9.5783      2.00000
    109      -9.5454      2.00000
    110      -9.5347      2.00000
    111      -9.5049      2.00000
    112      -9.4604      2.00000
    113      -9.4505      2.00000
    114      -9.1209      2.00000
    115      -9.1100      2.00000
    116      -9.0808      2.00000
    117      -9.0664      2.00000
    118      -9.0169      2.00000
    119      -9.0071      2.00000
    120      -8.6765      2.00000
    121      -8.6648      2.00000
    122      -8.6347      2.00000
    123      -8.6228      2.00000
    124      -8.5752      2.00000
    125      -8.5566      2.00000
    126      -8.2293      2.00000
    127      -8.2210      2.00000
    128      -8.1868      2.00000
    129      -8.1798      2.00000
    130      -8.1373      2.00000
    131      -8.1032      2.00000
    132      -7.7887      2.00000
    133      -7.7707      2.00000
    134      -7.7462      2.00000
    135      -7.7294      2.00000
    136      -7.6830      2.00000
    137      -7.6776      2.00000
    138      -7.3389      2.00000
    139      -7.3315      2.00000
    140      -7.2992      2.00000
    141      -7.2932      2.00000
    142      -7.2799      2.00000
    143      -7.1626      2.00000
    144      -6.9171      2.00000
    145      -6.8729      2.00000
    146      -6.8598      2.00000
    147      -6.8432      2.00000
    148      -6.8199      2.00000
    149      -6.7056      2.00000
    150      -6.4926      2.00000
    151      -6.4494      2.00000
    152      -6.4049      2.00000
    153      -6.3952      2.00000
    154      -6.3541      2.00000
    155      -6.3432      2.00000
    156      -6.1235      2.00000
    157      -6.0364      2.00000
    158      -5.9911      2.00000
    159      -5.9766      2.00000
    160      -5.9606      2.00000
    161      -5.7048      2.00000
    162      -5.6620      2.00000
    163      -5.4977      2.00000
    164      -5.3737      2.00000
    165      -5.3036      2.00000
    166      -5.2793      2.00000
    167      -5.2164      2.00000
    168      -5.2034      2.00000
    169      -5.1461      2.00000
    170      -5.0984      2.00000
    171      -5.0946      2.00000
    172      -4.8081      1.99957
    173      -4.7940      1.99911
    174      -4.7819      1.99837
    175      -4.7417      1.99018
    176      -4.7335      1.98637
    177      -4.7272      1.98260
    178      -4.6804      1.91385
    179      -4.6408      1.75237
    180      -4.6362      1.72437
    181      -4.6113      1.53945
    182      -4.4669      0.19254
    183      -4.1825      0.00000
    184      -4.0911      0.00000
    185      -3.8034      0.00000
    186      -3.6857      0.00000
    187      -3.5743      0.00000
    188      -3.5318      0.00000
    189      -3.4866      0.00000
    190      -3.3818      0.00000
    191      -3.3323      0.00000
    192      -3.1830      0.00000
    193      -3.1490      0.00000
    194      -3.0791      0.00000
    195      -3.0573      0.00000
    196      -2.9907      0.00000
    197      -2.8876      0.00000
    198      -2.8315      0.00000
    199      -2.5959      0.00000
    200      -2.5473      0.00000
    201      -2.5358      0.00000
    202      -2.4375      0.00000
    203      -2.3790      0.00000
    204      -2.2459      0.00000
    205      -2.2345      0.00000
    206      -2.2160      0.00000
    207      -2.1689      0.00000
    208      -2.0808      0.00000
    209      -2.0551      0.00000
    210      -2.0157      0.00000
    211      -1.9456      0.00000
    212      -1.8618      0.00000
    213      -1.8499      0.00000
    214      -1.7688      0.00000
    215      -1.7082      0.00000
    216      -1.5998      0.00000
    217      -1.5820      0.00000
    218      -1.5040      0.00000
    219      -1.3931      0.00000
    220      -1.3605      0.00000
    221      -1.3353      0.00000
    222      -1.2915      0.00000
    223      -1.1540      0.00000
    224      -1.1360      0.00000
    225      -1.0005      0.00000
    226      -0.9170      0.00000
    227      -0.9082      0.00000
    228      -0.8243      0.00000
    229      -0.7370      0.00000
    230      -0.7092      0.00000
    231      -0.6916      0.00000
    232      -0.5415      0.00000
    233      -0.4778      0.00000
    234      -0.4700      0.00000
    235      -0.4595      0.00000
    236      -0.3879      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7695      2.00000
      2     -25.6016      2.00000
      3     -25.5744      2.00000
      4     -25.5409      2.00000
      5     -25.3146      2.00000
      6     -25.1780      2.00000
      7     -24.7978      2.00000
      8     -24.4968      2.00000
      9     -24.4436      2.00000
     10     -24.0922      2.00000
     11     -24.0002      2.00000
     12     -23.6171      2.00000
     13     -23.5809      2.00000
     14     -23.1596      2.00000
     15     -23.1433      2.00000
     16     -22.7133      2.00000
     17     -22.7009      2.00000
     18     -22.2650      2.00000
     19     -22.2581      2.00000
     20     -21.8256      2.00000
     21     -21.8063      2.00000
     22     -21.3775      2.00000
     23     -21.3653      2.00000
     24     -20.9544      2.00000
     25     -20.8948      2.00000
     26     -20.5348      2.00000
     27     -20.4206      2.00000
     28     -20.0646      2.00000
     29     -20.0428      2.00000
     30     -19.7766      2.00000
     31     -19.3197      2.00000
     32     -19.2884      2.00000
     33     -19.2018      2.00000
     34     -19.1429      2.00000
     35     -19.0782      2.00000
     36     -19.0384      2.00000
     37     -17.4766      2.00000
     38     -17.3730      2.00000
     39     -17.3385      2.00000
     40     -17.2818      2.00000
     41     -17.0581      2.00000
     42     -16.9863      2.00000
     43     -16.4612      2.00000
     44     -16.2402      2.00000
     45     -16.1603      2.00000
     46     -15.8698      2.00000
     47     -15.7472      2.00000
     48     -15.4027      2.00000
     49     -15.3213      2.00000
     50     -14.9217      2.00000
     51     -14.8967      2.00000
     52     -14.4812      2.00000
     53     -14.4553      2.00000
     54     -14.0282      2.00000
     55     -14.0169      2.00000
     56     -13.5824      2.00000
     57     -13.5709      2.00000
     58     -13.1362      2.00000
     59     -13.1283      2.00000
     60     -12.7086      2.00000
     61     -12.6625      2.00000
     62     -12.2838      2.00000
     63     -12.1985      2.00000
     64     -12.1890      2.00000
     65     -12.1016      2.00000
     66     -11.9712      2.00000
     67     -11.9483      2.00000
     68     -11.9047      2.00000
     69     -11.8143      2.00000
     70     -11.8062      2.00000
     71     -11.7989      2.00000
     72     -11.7165      2.00000
     73     -11.7144      2.00000
     74     -11.6247      2.00000
     75     -11.6026      2.00000
     76     -11.5758      2.00000
     77     -11.4965      2.00000
     78     -11.4779      2.00000
     79     -11.4386      2.00000
     80     -11.4296      2.00000
     81     -11.2189      2.00000
     82     -11.2057      2.00000
     83     -11.1265      2.00000
     84     -11.1072      2.00000
     85     -11.0766      2.00000
     86     -11.0267      2.00000
     87     -10.9868      2.00000
     88     -10.8034      2.00000
     89     -10.7977      2.00000
     90     -10.7555      2.00000
     91     -10.7483      2.00000
     92     -10.7447      2.00000
     93     -10.6940      2.00000
     94     -10.5932      2.00000
     95     -10.5464      2.00000
     96     -10.4490      2.00000
     97     -10.4304      2.00000
     98     -10.4202      2.00000
     99     -10.3902      2.00000
    100     -10.3797      2.00000
    101     -10.3146      2.00000
    102     -10.0487      2.00000
    103     -10.0101      2.00000
    104      -9.9666      2.00000
    105      -9.9303      2.00000
    106      -9.9176      2.00000
    107      -9.8846      2.00000
    108      -9.5783      2.00000
    109      -9.5454      2.00000
    110      -9.5348      2.00000
    111      -9.5050      2.00000
    112      -9.4602      2.00000
    113      -9.4505      2.00000
    114      -9.1209      2.00000
    115      -9.1100      2.00000
    116      -9.0808      2.00000
    117      -9.0666      2.00000
    118      -9.0168      2.00000
    119      -9.0070      2.00000
    120      -8.6765      2.00000
    121      -8.6648      2.00000
    122      -8.6347      2.00000
    123      -8.6230      2.00000
    124      -8.5751      2.00000
    125      -8.5565      2.00000
    126      -8.2293      2.00000
    127      -8.2211      2.00000
    128      -8.1867      2.00000
    129      -8.1800      2.00000
    130      -8.1372      2.00000
    131      -8.1032      2.00000
    132      -7.7886      2.00000
    133      -7.7707      2.00000
    134      -7.7462      2.00000
    135      -7.7296      2.00000
    136      -7.6829      2.00000
    137      -7.6775      2.00000
    138      -7.3388      2.00000
    139      -7.3315      2.00000
    140      -7.2991      2.00000
    141      -7.2936      2.00000
    142      -7.2796      2.00000
    143      -7.1625      2.00000
    144      -6.9171      2.00000
    145      -6.8730      2.00000
    146      -6.8598      2.00000
    147      -6.8431      2.00000
    148      -6.8199      2.00000
    149      -6.7056      2.00000
    150      -6.4927      2.00000
    151      -6.4495      2.00000
    152      -6.4051      2.00000
    153      -6.3951      2.00000
    154      -6.3537      2.00000
    155      -6.3433      2.00000
    156      -6.1235      2.00000
    157      -6.0365      2.00000
    158      -5.9911      2.00000
    159      -5.9801      2.00000
    160      -5.9570      2.00000
    161      -5.7048      2.00000
    162      -5.6623      2.00000
    163      -5.4955      2.00000
    164      -5.3770      2.00000
    165      -5.3034      2.00000
    166      -5.2756      2.00000
    167      -5.2183      2.00000
    168      -5.2096      2.00000
    169      -5.1466      2.00000
    170      -5.0939      2.00000
    171      -5.0905      2.00000
    172      -4.8195      1.99977
    173      -4.7942      1.99912
    174      -4.7819      1.99838
    175      -4.7414      1.99008
    176      -4.7337      1.98647
    177      -4.7133      1.97084
    178      -4.6790      1.91012
    179      -4.6410      1.75355
    180      -4.6258      1.65440
    181      -4.6129      1.55301
    182      -4.4753      0.23590
    183      -4.1859      0.00000
    184      -4.0930      0.00000
    185      -3.8008      0.00000
    186      -3.7053      0.00000
    187      -3.5973      0.00000
    188      -3.5093      0.00000
    189      -3.5056      0.00000
    190      -3.3875      0.00000
    191      -3.3623      0.00000
    192      -3.1496      0.00000
    193      -3.1488      0.00000
    194      -3.0612      0.00000
    195      -2.9910      0.00000
    196      -2.9804      0.00000
    197      -2.8962      0.00000
    198      -2.7645      0.00000
    199      -2.5958      0.00000
    200      -2.5941      0.00000
    201      -2.5425      0.00000
    202      -2.4926      0.00000
    203      -2.4162      0.00000
    204      -2.3326      0.00000
    205      -2.2455      0.00000
    206      -2.2350      0.00000
    207      -2.1736      0.00000
    208      -2.1152      0.00000
    209      -2.0472      0.00000
    210      -2.0129      0.00000
    211      -1.8641      0.00000
    212      -1.8619      0.00000
    213      -1.7687      0.00000
    214      -1.7475      0.00000
    215      -1.6345      0.00000
    216      -1.5996      0.00000
    217      -1.5705      0.00000
    218      -1.5266      0.00000
    219      -1.3932      0.00000
    220      -1.3912      0.00000
    221      -1.3353      0.00000
    222      -1.1980      0.00000
    223      -1.1490      0.00000
    224      -1.1304      0.00000
    225      -1.0443      0.00000
    226      -0.9172      0.00000
    227      -0.9081      0.00000
    228      -0.8284      0.00000
    229      -0.7316      0.00000
    230      -0.7056      0.00000
    231      -0.6901      0.00000
    232      -0.5703      0.00000
    233      -0.4778      0.00000
    234      -0.4595      0.00000
    235      -0.4296      0.00000
    236      -0.3435      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7694      2.00000
      2     -25.6025      2.00000
      3     -25.5730      2.00000
      4     -25.5415      2.00000
      5     -25.3146      2.00000
      6     -25.1780      2.00000
      7     -24.7978      2.00000
      8     -24.4968      2.00000
      9     -24.4436      2.00000
     10     -24.0922      2.00000
     11     -24.0002      2.00000
     12     -23.6171      2.00000
     13     -23.5809      2.00000
     14     -23.1596      2.00000
     15     -23.1433      2.00000
     16     -22.7133      2.00000
     17     -22.7009      2.00000
     18     -22.2650      2.00000
     19     -22.2581      2.00000
     20     -21.8256      2.00000
     21     -21.8063      2.00000
     22     -21.3775      2.00000
     23     -21.3653      2.00000
     24     -20.9544      2.00000
     25     -20.8948      2.00000
     26     -20.5348      2.00000
     27     -20.4206      2.00000
     28     -20.0646      2.00000
     29     -20.0428      2.00000
     30     -19.7766      2.00000
     31     -19.3196      2.00000
     32     -19.2886      2.00000
     33     -19.2017      2.00000
     34     -19.1429      2.00000
     35     -19.0781      2.00000
     36     -19.0384      2.00000
     37     -17.4766      2.00000
     38     -17.3732      2.00000
     39     -17.3381      2.00000
     40     -17.2820      2.00000
     41     -17.0581      2.00000
     42     -16.9863      2.00000
     43     -16.4612      2.00000
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     84     -11.1085      2.00000
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     87     -10.9868      2.00000
     88     -10.8041      2.00000
     89     -10.7983      2.00000
     90     -10.7555      2.00000
     91     -10.7478      2.00000
     92     -10.7443      2.00000
     93     -10.6940      2.00000
     94     -10.5931      2.00000
     95     -10.5465      2.00000
     96     -10.4505      2.00000
     97     -10.4285      2.00000
     98     -10.4225      2.00000
     99     -10.3904      2.00000
    100     -10.3774      2.00000
    101     -10.3146      2.00000
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    170      -5.0876      2.00000
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    172      -4.8344      1.99990
    173      -4.7946      1.99913
    174      -4.7820      1.99838
    175      -4.7410      1.98991
    176      -4.7340      1.98662
    177      -4.6903      1.93648
    178      -4.6766      1.90338
    179      -4.6532      1.81655
    180      -4.6156      1.57581
    181      -4.5913      1.35120
    182      -4.5014      0.41485
    183      -4.1823      0.00000
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    187      -3.6198      0.00000
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 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
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      2     -25.5992      2.00000
      3     -25.5738      2.00000
      4     -25.5378      2.00000
      5     -25.3148      2.00000
      6     -25.1775      2.00000
      7     -24.7955      2.00000
      8     -24.4954      2.00000
      9     -24.4416      2.00000
     10     -24.0906      2.00000
     11     -23.9985      2.00000
     12     -23.6155      2.00000
     13     -23.5792      2.00000
     14     -23.1580      2.00000
     15     -23.1416      2.00000
     16     -22.7117      2.00000
     17     -22.6992      2.00000
     18     -22.2633      2.00000
     19     -22.2564      2.00000
     20     -21.8239      2.00000
     21     -21.8046      2.00000
     22     -21.3759      2.00000
     23     -21.3636      2.00000
     24     -20.9527      2.00000
     25     -20.8931      2.00000
     26     -20.5333      2.00000
     27     -20.4187      2.00000
     28     -20.0627      2.00000
     29     -20.0414      2.00000
     30     -19.7753      2.00000
     31     -19.3161      2.00000
     32     -19.2847      2.00000
     33     -19.1963      2.00000
     34     -19.1471      2.00000
     35     -19.0798      2.00000
     36     -19.0403      2.00000
     37     -17.4736      2.00000
     38     -17.3679      2.00000
     39     -17.3356      2.00000
     40     -17.2767      2.00000
     41     -17.0576      2.00000
     42     -16.9832      2.00000
     43     -16.4592      2.00000
     44     -16.2387      2.00000
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     48     -15.4012      2.00000
     49     -15.3198      2.00000
     50     -14.9203      2.00000
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     52     -14.4798      2.00000
     53     -14.4538      2.00000
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     56     -13.5810      2.00000
     57     -13.5694      2.00000
     58     -13.1349      2.00000
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     60     -12.7071      2.00000
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     63     -12.2063      2.00000
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     65     -12.1177      2.00000
     66     -12.0324      2.00000
     67     -11.9566      2.00000
     68     -11.9329      2.00000
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     70     -11.8129      2.00000
     71     -11.8046      2.00000
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     80     -11.4046      2.00000
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     84     -11.1091      2.00000
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     87     -10.9846      2.00000
     88     -10.8312      2.00000
     89     -10.8053      2.00000
     90     -10.7824      2.00000
     91     -10.7532      2.00000
     92     -10.7274      2.00000
     93     -10.6934      2.00000
     94     -10.5941      2.00000
     95     -10.5435      2.00000
     96     -10.4697      2.00000
     97     -10.4652      2.00000
     98     -10.4372      2.00000
     99     -10.4090      2.00000
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    180      -4.6162      1.58035
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    183      -4.1781      0.00000
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 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
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      2     -25.5995      2.00000
      3     -25.5733      2.00000
      4     -25.5379      2.00000
      5     -25.3148      2.00000
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     10     -24.0906      2.00000
     11     -23.9985      2.00000
     12     -23.6155      2.00000
     13     -23.5792      2.00000
     14     -23.1580      2.00000
     15     -23.1416      2.00000
     16     -22.7117      2.00000
     17     -22.6992      2.00000
     18     -22.2633      2.00000
     19     -22.2564      2.00000
     20     -21.8239      2.00000
     21     -21.8046      2.00000
     22     -21.3759      2.00000
     23     -21.3636      2.00000
     24     -20.9527      2.00000
     25     -20.8931      2.00000
     26     -20.5333      2.00000
     27     -20.4187      2.00000
     28     -20.0627      2.00000
     29     -20.0414      2.00000
     30     -19.7753      2.00000
     31     -19.3160      2.00000
     32     -19.2847      2.00000
     33     -19.1963      2.00000
     34     -19.1472      2.00000
     35     -19.0798      2.00000
     36     -19.0403      2.00000
     37     -17.4736      2.00000
     38     -17.3682      2.00000
     39     -17.3351      2.00000
     40     -17.2769      2.00000
     41     -17.0576      2.00000
     42     -16.9832      2.00000
     43     -16.4592      2.00000
     44     -16.2387      2.00000
     45     -16.1584      2.00000
     46     -15.8680      2.00000
     47     -15.7458      2.00000
     48     -15.4012      2.00000
     49     -15.3198      2.00000
     50     -14.9202      2.00000
     51     -14.8952      2.00000
     52     -14.4797      2.00000
     53     -14.4538      2.00000
     54     -14.0267      2.00000
     55     -14.0154      2.00000
     56     -13.5810      2.00000
     57     -13.5695      2.00000
     58     -13.1348      2.00000
     59     -13.1268      2.00000
     60     -12.7071      2.00000
     61     -12.6611      2.00000
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     63     -12.2058      2.00000
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     65     -12.1199      2.00000
     66     -12.0329      2.00000
     67     -11.9666      2.00000
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     69     -11.9030      2.00000
     70     -11.8127      2.00000
     71     -11.8047      2.00000
     72     -11.7690      2.00000
     73     -11.7320      2.00000
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     75     -11.6100      2.00000
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     78     -11.4895      2.00000
     79     -11.4261      2.00000
     80     -11.4074      2.00000
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     84     -11.1097      2.00000
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     87     -10.9846      2.00000
     88     -10.8314      2.00000
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     90     -10.7836      2.00000
     91     -10.7532      2.00000
     92     -10.7265      2.00000
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     95     -10.5436      2.00000
     96     -10.4687      2.00000
     97     -10.4645      2.00000
     98     -10.4382      2.00000
     99     -10.4079      2.00000
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    147      -6.8483      2.00000
    148      -6.8099      2.00000
    149      -6.7027      2.00000
    150      -6.5159      2.00000
    151      -6.4748      2.00000
    152      -6.4142      2.00000
    153      -6.3940      2.00000
    154      -6.3753      2.00000
    155      -6.3299      2.00000
    156      -6.1419      2.00000
    157      -6.0513      2.00000
    158      -6.0080      2.00000
    159      -5.9833      2.00000
    160      -5.9644      2.00000
    161      -5.7134      2.00000
    162      -5.6750      2.00000
    163      -5.4789      2.00000
    164      -5.4432      2.00000
    165      -5.3233      2.00000
    166      -5.3156      2.00000
    167      -5.2673      2.00000
    168      -5.1971      2.00000
    169      -5.1345      2.00000
    170      -5.1101      2.00000
    171      -5.0270      2.00000
    172      -4.8175      1.99974
    173      -4.7850      1.99860
    174      -4.7785      1.99809
    175      -4.7388      1.98894
    176      -4.7325      1.98581
    177      -4.6874      1.93039
    178      -4.6682      1.87714
    179      -4.6328      1.70256
    180      -4.6142      1.56412
    181      -4.5090      0.47861
    182      -4.4480      0.11623
    183      -4.2203      0.00000
    184      -4.0481      0.00000
    185      -3.8703      0.00000
    186      -3.7633      0.00000
    187      -3.6776      0.00000
    188      -3.6105      0.00000
    189      -3.4878      0.00000
    190      -3.4033      0.00000
    191      -3.2525      0.00000
    192      -3.1748      0.00000
    193      -3.1458      0.00000
    194      -3.0324      0.00000
    195      -2.8567      0.00000
    196      -2.7894      0.00000
    197      -2.7215      0.00000
    198      -2.6809      0.00000
    199      -2.5149      0.00000
    200      -2.4788      0.00000
    201      -2.4288      0.00000
    202      -2.3408      0.00000
    203      -2.2867      0.00000
    204      -2.2763      0.00000
    205      -2.1856      0.00000
    206      -2.1123      0.00000
    207      -2.0671      0.00000
    208      -1.9958      0.00000
    209      -1.9313      0.00000
    210      -1.9088      0.00000
    211      -1.8701      0.00000
    212      -1.8303      0.00000
    213      -1.6770      0.00000
    214      -1.6183      0.00000
    215      -1.5529      0.00000
    216      -1.5375      0.00000
    217      -1.4603      0.00000
    218      -1.4474      0.00000
    219      -1.3834      0.00000
    220      -1.3181      0.00000
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    234      -0.3672      0.00000
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    236      -0.2570      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
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      2     -25.6000      2.00000
      3     -25.5726      2.00000
      4     -25.5382      2.00000
      5     -25.3148      2.00000
      6     -25.1775      2.00000
      7     -24.7955      2.00000
      8     -24.4954      2.00000
      9     -24.4416      2.00000
     10     -24.0906      2.00000
     11     -23.9985      2.00000
     12     -23.6155      2.00000
     13     -23.5792      2.00000
     14     -23.1580      2.00000
     15     -23.1416      2.00000
     16     -22.7117      2.00000
     17     -22.6992      2.00000
     18     -22.2633      2.00000
     19     -22.2564      2.00000
     20     -21.8239      2.00000
     21     -21.8046      2.00000
     22     -21.3759      2.00000
     23     -21.3636      2.00000
     24     -20.9527      2.00000
     25     -20.8931      2.00000
     26     -20.5333      2.00000
     27     -20.4187      2.00000
     28     -20.0627      2.00000
     29     -20.0414      2.00000
     30     -19.7753      2.00000
     31     -19.3160      2.00000
     32     -19.2848      2.00000
     33     -19.1962      2.00000
     34     -19.1472      2.00000
     35     -19.0797      2.00000
     36     -19.0403      2.00000
     37     -17.4736      2.00000
     38     -17.3687      2.00000
     39     -17.3343      2.00000
     40     -17.2772      2.00000
     41     -17.0576      2.00000
     42     -16.9832      2.00000
     43     -16.4592      2.00000
     44     -16.2387      2.00000
     45     -16.1584      2.00000
     46     -15.8680      2.00000
     47     -15.7458      2.00000
     48     -15.4012      2.00000
     49     -15.3198      2.00000
     50     -14.9202      2.00000
     51     -14.8952      2.00000
     52     -14.4797      2.00000
     53     -14.4539      2.00000
     54     -14.0266      2.00000
     55     -14.0156      2.00000
     56     -13.5808      2.00000
     57     -13.5696      2.00000
     58     -13.1346      2.00000
     59     -13.1270      2.00000
     60     -12.7071      2.00000
     61     -12.6611      2.00000
     62     -12.2822      2.00000
     63     -12.2049      2.00000
     64     -12.1910      2.00000
     65     -12.1234      2.00000
     66     -12.0321      2.00000
     67     -11.9816      2.00000
     68     -11.9092      2.00000
     69     -11.8828      2.00000
     70     -11.8126      2.00000
     71     -11.8049      2.00000
     72     -11.7861      2.00000
     73     -11.7262      2.00000
     74     -11.6822      2.00000
     75     -11.6149      2.00000
     76     -11.5245      2.00000
     77     -11.4944      2.00000
     78     -11.4771      2.00000
     79     -11.4404      2.00000
     80     -11.4107      2.00000
     81     -11.2347      2.00000
     82     -11.2140      2.00000
     83     -11.1261      2.00000
     84     -11.1105      2.00000
     85     -11.0817      2.00000
     86     -11.0411      2.00000
     87     -10.9846      2.00000
     88     -10.8319      2.00000
     89     -10.8079      2.00000
     90     -10.7855      2.00000
     91     -10.7532      2.00000
     92     -10.7251      2.00000
     93     -10.6934      2.00000
     94     -10.5941      2.00000
     95     -10.5436      2.00000
     96     -10.4680      2.00000
     97     -10.4618      2.00000
     98     -10.4408      2.00000
     99     -10.4060      2.00000
    100     -10.3656      2.00000
    101     -10.3107      2.00000
    102     -10.0613      2.00000
    103     -10.0254      2.00000
    104      -9.9912      2.00000
    105      -9.9544      2.00000
    106      -9.9048      2.00000
    107      -9.8806      2.00000
    108      -9.5945      2.00000
    109      -9.5660      2.00000
    110      -9.5551      2.00000
    111      -9.5294      2.00000
    112      -9.4532      2.00000
    113      -9.4407      2.00000
    114      -9.1371      2.00000
    115      -9.1295      2.00000
    116      -9.1022      2.00000
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    118      -9.0069      2.00000
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    120      -8.6924      2.00000
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    126      -8.2454      2.00000
    127      -8.2407      2.00000
    128      -8.2093      2.00000
    129      -8.2037      2.00000
    130      -8.1261      2.00000
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    133      -7.7896      2.00000
    134      -7.7687      2.00000
    135      -7.7534      2.00000
    136      -7.6735      2.00000
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    138      -7.3647      2.00000
    139      -7.3456      2.00000
    140      -7.3229      2.00000
    141      -7.3107      2.00000
    142      -7.2664      2.00000
    143      -7.1595      2.00000
    144      -6.9303      2.00000
    145      -6.8994      2.00000
    146      -6.8895      2.00000
    147      -6.8490      2.00000
    148      -6.8127      2.00000
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    150      -6.5159      2.00000
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    152      -6.4140      2.00000
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    168      -5.2052      2.00000
    169      -5.1240      2.00000
    170      -5.1132      2.00000
    171      -5.0222      2.00000
    172      -4.8211      1.99979
    173      -4.7855      1.99864
    174      -4.7806      1.99827
    175      -4.7376      1.98840
    176      -4.7307      1.98479
    177      -4.6916      1.93901
    178      -4.6696      1.88179
    179      -4.6278      1.66911
    180      -4.6134      1.55730
    181      -4.4809      0.26899
    182      -4.4444      0.10489
    183      -4.2803      0.00008
    184      -4.0238      0.00000
    185      -3.8773      0.00000
    186      -3.7561      0.00000
    187      -3.6517      0.00000
    188      -3.5752      0.00000
    189      -3.5451      0.00000
    190      -3.4484      0.00000
    191      -3.2523      0.00000
    192      -3.2079      0.00000
    193      -3.1378      0.00000
    194      -3.0078      0.00000
    195      -2.8122      0.00000
    196      -2.7476      0.00000
    197      -2.7087      0.00000
    198      -2.5877      0.00000
    199      -2.5088      0.00000
    200      -2.4626      0.00000
    201      -2.4227      0.00000
    202      -2.3749      0.00000
    203      -2.3484      0.00000
    204      -2.3119      0.00000
    205      -2.2610      0.00000
    206      -2.1482      0.00000
    207      -2.0746      0.00000
    208      -2.0305      0.00000
    209      -1.9719      0.00000
    210      -1.9198      0.00000
    211      -1.8703      0.00000
    212      -1.8367      0.00000
    213      -1.6866      0.00000
    214      -1.6116      0.00000
    215      -1.5753      0.00000
    216      -1.5245      0.00000
    217      -1.4747      0.00000
    218      -1.4232      0.00000
    219      -1.3676      0.00000
    220      -1.1400      0.00000
    221      -1.1271      0.00000
    222      -1.0897      0.00000
    223      -1.0268      0.00000
    224      -1.0194      0.00000
    225      -0.9777      0.00000
    226      -0.8976      0.00000
    227      -0.7318      0.00000
    228      -0.6870      0.00000
    229      -0.6461      0.00000
    230      -0.6021      0.00000
    231      -0.5715      0.00000
    232      -0.5341      0.00000
    233      -0.4427      0.00000
    234      -0.4255      0.00000
    235      -0.3182      0.00000
    236      -0.2413      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.7525      2.00000
      2     -25.5972      2.00000
      3     -25.5715      2.00000
      4     -25.5323      2.00000
      5     -25.3154      2.00000
      6     -25.1768      2.00000
      7     -24.7917      2.00000
      8     -24.4932      2.00000
      9     -24.4382      2.00000
     10     -24.0880      2.00000
     11     -23.9958      2.00000
     12     -23.6129      2.00000
     13     -23.5765      2.00000
     14     -23.1554      2.00000
     15     -23.1388      2.00000
     16     -22.7090      2.00000
     17     -22.6965      2.00000
     18     -22.2606      2.00000
     19     -22.2538      2.00000
     20     -21.8213      2.00000
     21     -21.8019      2.00000
     22     -21.3733      2.00000
     23     -21.3609      2.00000
     24     -20.9501      2.00000
     25     -20.8903      2.00000
     26     -20.5307      2.00000
     27     -20.4158      2.00000
     28     -20.0597      2.00000
     29     -20.0390      2.00000
     30     -19.7733      2.00000
     31     -19.3100      2.00000
     32     -19.2783      2.00000
     33     -19.1836      2.00000
     34     -19.1581      2.00000
     35     -19.0826      2.00000
     36     -19.0434      2.00000
     37     -17.4689      2.00000
     38     -17.3600      2.00000
     39     -17.3305      2.00000
     40     -17.2685      2.00000
     41     -17.0578      2.00000
     42     -16.9771      2.00000
     43     -16.4563      2.00000
     44     -16.2364      2.00000
     45     -16.1552      2.00000
     46     -15.8649      2.00000
     47     -15.7437      2.00000
     48     -15.3987      2.00000
     49     -15.3175      2.00000
     50     -14.9178      2.00000
     51     -14.8928      2.00000
     52     -14.4773      2.00000
     53     -14.4515      2.00000
     54     -14.0243      2.00000
     55     -14.0132      2.00000
     56     -13.5785      2.00000
     57     -13.5672      2.00000
     58     -13.1323      2.00000
     59     -13.1246      2.00000
     60     -12.7046      2.00000
     61     -12.6589      2.00000
     62     -12.2797      2.00000
     63     -12.2100      2.00000
     64     -12.1904      2.00000
     65     -12.1731      2.00000
     66     -12.0836      2.00000
     67     -12.0714      2.00000
     68     -12.0029      2.00000
     69     -11.9109      2.00000
     70     -11.8464      2.00000
     71     -11.8124      2.00000
     72     -11.8093      2.00000
     73     -11.8018      2.00000
     74     -11.6952      2.00000
     75     -11.6100      2.00000
     76     -11.5250      2.00000
     77     -11.4992      2.00000
     78     -11.4897      2.00000
     79     -11.4199      2.00000
     80     -11.4060      2.00000
     81     -11.2504      2.00000
     82     -11.2462      2.00000
     83     -11.1259      2.00000
     84     -11.1123      2.00000
     85     -11.0875      2.00000
     86     -11.0715      2.00000
     87     -10.9802      2.00000
     88     -10.8597      2.00000
     89     -10.8466      2.00000
     90     -10.7986      2.00000
     91     -10.7504      2.00000
     92     -10.7276      2.00000
     93     -10.6920      2.00000
     94     -10.5965      2.00000
     95     -10.5371      2.00000
     96     -10.5102      2.00000
     97     -10.4819      2.00000
     98     -10.4596      2.00000
     99     -10.4508      2.00000
    100     -10.3522      2.00000
    101     -10.3085      2.00000
    102     -10.0727      2.00000
    103     -10.0600      2.00000
    104     -10.0144      2.00000
    105      -9.9921      2.00000
    106      -9.9004      2.00000
    107      -9.8760      2.00000
    108      -9.6136      2.00000
    109      -9.6019      2.00000
    110      -9.5787      2.00000
    111      -9.5651      2.00000
    112      -9.4488      2.00000
    113      -9.4344      2.00000
    114      -9.1583      2.00000
    115      -9.1494      2.00000
    116      -9.1422      2.00000
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    118      -9.0037      2.00000
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    120      -8.7123      2.00000
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    127      -8.2599      2.00000
    128      -8.2526      2.00000
    129      -8.2343      2.00000
    130      -8.1201      2.00000
    131      -8.0917      2.00000
    132      -7.8251      2.00000
    133      -7.8166      2.00000
    134      -7.8042      2.00000
    135      -7.7873      2.00000
    136      -7.6713      2.00000
    137      -7.6594      2.00000
    138      -7.3860      2.00000
    139      -7.3696      2.00000
    140      -7.3610      2.00000
    141      -7.3423      2.00000
    142      -7.2560      2.00000
    143      -7.1594      2.00000
    144      -6.9490      2.00000
    145      -6.9322      2.00000
    146      -6.9191      2.00000
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    148      -6.8035      2.00000
    149      -6.7029      2.00000
    150      -6.5340      2.00000
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    170      -5.0634      2.00000
    171      -4.9815      2.00000
    172      -4.8444      1.99995
    173      -4.7982      1.99928
    174      -4.7745      1.99769
    175      -4.7300      1.98434
    176      -4.7086      1.96549
    177      -4.6877      1.93099
    178      -4.6316      1.69478
    179      -4.6225      1.63004
    180      -4.6010      1.44659
    181      -4.5778      1.20852
    182      -4.3154      0.00057
    183      -4.2299      0.00000
    184      -4.1553      0.00000
    185      -3.8567      0.00000
    186      -3.8477      0.00000
    187      -3.7217      0.00000
    188      -3.4940      0.00000
    189      -3.3631      0.00000
    190      -3.3037      0.00000
    191      -3.2569      0.00000
    192      -3.1228      0.00000
    193      -3.0946      0.00000
    194      -2.8240      0.00000
    195      -2.7180      0.00000
    196      -2.6248      0.00000
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    198      -2.5133      0.00000
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    200      -2.3127      0.00000
    201      -2.2601      0.00000
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    203      -2.1172      0.00000
    204      -2.0097      0.00000
    205      -1.9214      0.00000
    206      -1.8625      0.00000
    207      -1.8457      0.00000
    208      -1.8278      0.00000
    209      -1.7246      0.00000
    210      -1.7100      0.00000
    211      -1.6760      0.00000
    212      -1.6670      0.00000
    213      -1.4101      0.00000
    214      -1.3778      0.00000
    215      -1.3601      0.00000
    216      -1.3201      0.00000
    217      -1.2387      0.00000
    218      -1.2215      0.00000
    219      -1.1737      0.00000
    220      -1.1058      0.00000
    221      -0.9867      0.00000
    222      -0.9422      0.00000
    223      -0.9285      0.00000
    224      -0.8974      0.00000
    225      -0.7972      0.00000
    226      -0.7850      0.00000
    227      -0.7661      0.00000
    228      -0.7169      0.00000
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    230      -0.5206      0.00000
    231      -0.4941      0.00000
    232      -0.4808      0.00000
    233      -0.4184      0.00000
    234      -0.3638      0.00000
    235      -0.3499      0.00000
    236      -0.3250      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.7525      2.00000
      2     -25.5972      2.00000
      3     -25.5714      2.00000
      4     -25.5323      2.00000
      5     -25.3154      2.00000
      6     -25.1768      2.00000
      7     -24.7917      2.00000
      8     -24.4932      2.00000
      9     -24.4382      2.00000
     10     -24.0880      2.00000
     11     -23.9958      2.00000
     12     -23.6129      2.00000
     13     -23.5765      2.00000
     14     -23.1554      2.00000
     15     -23.1388      2.00000
     16     -22.7090      2.00000
     17     -22.6965      2.00000
     18     -22.2606      2.00000
     19     -22.2538      2.00000
     20     -21.8213      2.00000
     21     -21.8019      2.00000
     22     -21.3733      2.00000
     23     -21.3609      2.00000
     24     -20.9501      2.00000
     25     -20.8903      2.00000
     26     -20.5307      2.00000
     27     -20.4158      2.00000
     28     -20.0597      2.00000
     29     -20.0390      2.00000
     30     -19.7733      2.00000
     31     -19.3100      2.00000
     32     -19.2783      2.00000
     33     -19.1836      2.00000
     34     -19.1581      2.00000
     35     -19.0826      2.00000
     36     -19.0434      2.00000
     37     -17.4690      2.00000
     38     -17.3607      2.00000
     39     -17.3295      2.00000
     40     -17.2689      2.00000
     41     -17.0577      2.00000
     42     -16.9771      2.00000
     43     -16.4563      2.00000
     44     -16.2364      2.00000
     45     -16.1552      2.00000
     46     -15.8649      2.00000
     47     -15.7437      2.00000
     48     -15.3987      2.00000
     49     -15.3175      2.00000
     50     -14.9178      2.00000
     51     -14.8928      2.00000
     52     -14.4773      2.00000
     53     -14.4515      2.00000
     54     -14.0242      2.00000
     55     -14.0132      2.00000
     56     -13.5784      2.00000
     57     -13.5673      2.00000
     58     -13.1323      2.00000
     59     -13.1246      2.00000
     60     -12.7046      2.00000
     61     -12.6589      2.00000
     62     -12.2797      2.00000
     63     -12.2096      2.00000
     64     -12.1904      2.00000
     65     -12.1739      2.00000
     66     -12.0914      2.00000
     67     -12.0744      2.00000
     68     -12.0041      2.00000
     69     -11.8994      2.00000
     70     -11.8510      2.00000
     71     -11.8100      2.00000
     72     -11.8029      2.00000
     73     -11.7857      2.00000
     74     -11.6886      2.00000
     75     -11.6287      2.00000
     76     -11.5464      2.00000
     77     -11.4981      2.00000
     78     -11.4899      2.00000
     79     -11.4257      2.00000
     80     -11.3840      2.00000
     81     -11.2549      2.00000
     82     -11.2473      2.00000
     83     -11.1262      2.00000
     84     -11.1137      2.00000
     85     -11.0816      2.00000
     86     -11.0726      2.00000
     87     -10.9803      2.00000
     88     -10.8590      2.00000
     89     -10.8448      2.00000
     90     -10.8015      2.00000
     91     -10.7504      2.00000
     92     -10.7294      2.00000
     93     -10.6920      2.00000
     94     -10.5967      2.00000
     95     -10.5370      2.00000
     96     -10.5046      2.00000
     97     -10.4803      2.00000
     98     -10.4599      2.00000
     99     -10.4518      2.00000
    100     -10.3560      2.00000
    101     -10.3101      2.00000
    102     -10.0737      2.00000
    103     -10.0554      2.00000
    104     -10.0130      2.00000
    105      -9.9930      2.00000
    106      -9.9023      2.00000
    107      -9.8782      2.00000
    108      -9.6113      2.00000
    109      -9.6006      2.00000
    110      -9.5777      2.00000
    111      -9.5654      2.00000
    112      -9.4504      2.00000
    113      -9.4368      2.00000
    114      -9.1564      2.00000
    115      -9.1471      2.00000
    116      -9.1415      2.00000
    117      -9.1257      2.00000
    118      -9.0048      2.00000
    119      -8.9946      2.00000
    120      -8.7108      2.00000
    121      -8.7035      2.00000
    122      -8.6957      2.00000
    123      -8.6803      2.00000
    124      -8.5617      2.00000
    125      -8.5458      2.00000
    126      -8.2652      2.00000
    127      -8.2580      2.00000
    128      -8.2511      2.00000
    129      -8.2353      2.00000
    130      -8.1220      2.00000
    131      -8.0938      2.00000
    132      -7.8243      2.00000
    133      -7.8134      2.00000
    134      -7.8036      2.00000
    135      -7.7878      2.00000
    136      -7.6723      2.00000
    137      -7.6624      2.00000
    138      -7.3841      2.00000
    139      -7.3682      2.00000
    140      -7.3603      2.00000
    141      -7.3419      2.00000
    142      -7.2588      2.00000
    143      -7.1610      2.00000
    144      -6.9496      2.00000
    145      -6.9290      2.00000
    146      -6.9164      2.00000
    147      -6.8836      2.00000
    148      -6.8068      2.00000
    149      -6.7041      2.00000
    150      -6.5330      2.00000
    151      -6.5130      2.00000
    152      -6.4340      2.00000
    153      -6.4200      2.00000
    154      -6.3784      2.00000
    155      -6.3325      2.00000
    156      -6.1575      2.00000
    157      -6.0734      2.00000
    158      -6.0276      2.00000
    159      -6.0127      2.00000
    160      -5.9699      2.00000
    161      -5.7262      2.00000
    162      -5.6957      2.00000
    163      -5.5409      2.00000
    164      -5.4470      2.00000
    165      -5.3841      2.00000
    166      -5.3511      2.00000
    167      -5.2720      2.00000
    168      -5.1964      2.00000
    169      -5.1570      2.00000
    170      -5.0659      2.00000
    171      -4.9807      2.00000
    172      -4.8433      1.99994
    173      -4.7996      1.99933
    174      -4.7749      1.99773
    175      -4.7289      1.98366
    176      -4.7055      1.96160
    177      -4.6890      1.93377
    178      -4.6407      1.75143
    179      -4.6170      1.58707
    180      -4.5978      1.41616
    181      -4.5835      1.26968
    182      -4.3247      0.00092
    183      -4.2240      0.00000
    184      -4.1236      0.00000
    185      -3.9042      0.00000
    186      -3.8060      0.00000
    187      -3.7526      0.00000
    188      -3.4771      0.00000
    189      -3.3740      0.00000
    190      -3.3147      0.00000
    191      -3.2579      0.00000
    192      -3.1202      0.00000
    193      -3.0423      0.00000
    194      -2.8529      0.00000
    195      -2.7276      0.00000
    196      -2.6584      0.00000
    197      -2.5594      0.00000
    198      -2.5357      0.00000
    199      -2.3825      0.00000
    200      -2.3081      0.00000
    201      -2.2860      0.00000
    202      -2.1759      0.00000
    203      -2.0906      0.00000
    204      -1.9876      0.00000
    205      -1.9348      0.00000
    206      -1.8663      0.00000
    207      -1.8469      0.00000
    208      -1.8234      0.00000
    209      -1.7105      0.00000
    210      -1.6974      0.00000
    211      -1.6760      0.00000
    212      -1.6402      0.00000
    213      -1.4990      0.00000
    214      -1.4183      0.00000
    215      -1.3937      0.00000
    216      -1.2965      0.00000
    217      -1.2616      0.00000
    218      -1.2195      0.00000
    219      -1.1992      0.00000
    220      -1.1270      0.00000
    221      -1.0299      0.00000
    222      -0.9642      0.00000
    223      -0.9469      0.00000
    224      -0.8121      0.00000
    225      -0.7841      0.00000
    226      -0.7726      0.00000
    227      -0.7523      0.00000
    228      -0.6214      0.00000
    229      -0.5601      0.00000
    230      -0.5237      0.00000
    231      -0.5191      0.00000
    232      -0.4925      0.00000
    233      -0.3849      0.00000
    234      -0.3348      0.00000
    235      -0.3238      0.00000
    236      -0.3130      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.7525      2.00000
      2     -25.5972      2.00000
      3     -25.5714      2.00000
      4     -25.5323      2.00000
      5     -25.3154      2.00000
      6     -25.1768      2.00000
      7     -24.7917      2.00000
      8     -24.4932      2.00000
      9     -24.4382      2.00000
     10     -24.0880      2.00000
     11     -23.9958      2.00000
     12     -23.6129      2.00000
     13     -23.5765      2.00000
     14     -23.1554      2.00000
     15     -23.1388      2.00000
     16     -22.7090      2.00000
     17     -22.6965      2.00000
     18     -22.2606      2.00000
     19     -22.2538      2.00000
     20     -21.8213      2.00000
     21     -21.8019      2.00000
     22     -21.3733      2.00000
     23     -21.3609      2.00000
     24     -20.9501      2.00000
     25     -20.8903      2.00000
     26     -20.5307      2.00000
     27     -20.4158      2.00000
     28     -20.0597      2.00000
     29     -20.0390      2.00000
     30     -19.7733      2.00000
     31     -19.3100      2.00000
     32     -19.2783      2.00000
     33     -19.1836      2.00000
     34     -19.1581      2.00000
     35     -19.0825      2.00000
     36     -19.0434      2.00000
     37     -17.4690      2.00000
     38     -17.3617      2.00000
     39     -17.3279      2.00000
     40     -17.2695      2.00000
     41     -17.0576      2.00000
     42     -16.9772      2.00000
     43     -16.4563      2.00000
     44     -16.2364      2.00000
     45     -16.1552      2.00000
     46     -15.8649      2.00000
     47     -15.7437      2.00000
     48     -15.3987      2.00000
     49     -15.3175      2.00000
     50     -14.9178      2.00000
     51     -14.8928      2.00000
     52     -14.4772      2.00000
     53     -14.4515      2.00000
     54     -14.0242      2.00000
     55     -14.0132      2.00000
     56     -13.5784      2.00000
     57     -13.5673      2.00000
     58     -13.1322      2.00000
     59     -13.1247      2.00000
     60     -12.7046      2.00000
     61     -12.6589      2.00000
     62     -12.2797      2.00000
     63     -12.2089      2.00000
     64     -12.1905      2.00000
     65     -12.1755      2.00000
     66     -12.1003      2.00000
     67     -12.0809      2.00000
     68     -12.0059      2.00000
     69     -11.8904      2.00000
     70     -11.8376      2.00000
     71     -11.8099      2.00000
     72     -11.8026      2.00000
     73     -11.7490      2.00000
     74     -11.6879      2.00000
     75     -11.6475      2.00000
     76     -11.5856      2.00000
     77     -11.5022      2.00000
     78     -11.4902      2.00000
     79     -11.4228      2.00000
     80     -11.3613      2.00000
     81     -11.2593      2.00000
     82     -11.2523      2.00000
     83     -11.1270      2.00000
     84     -11.1159      2.00000
     85     -11.0750      2.00000
     86     -11.0719      2.00000
     87     -10.9803      2.00000
     88     -10.8593      2.00000
     89     -10.8406      2.00000
     90     -10.8061      2.00000
     91     -10.7503      2.00000
     92     -10.7326      2.00000
     93     -10.6919      2.00000
     94     -10.5971      2.00000
     95     -10.5367      2.00000
     96     -10.4930      2.00000
     97     -10.4793      2.00000
     98     -10.4625      2.00000
     99     -10.4519      2.00000
    100     -10.3625      2.00000
    101     -10.3127      2.00000
    102     -10.0753      2.00000
    103     -10.0475      2.00000
    104     -10.0117      2.00000
    105      -9.9938      2.00000
    106      -9.9055      2.00000
    107      -9.8818      2.00000
    108      -9.6100      2.00000
    109      -9.5939      2.00000
    110      -9.5802      2.00000
    111      -9.5640      2.00000
    112      -9.4529      2.00000
    113      -9.4408      2.00000
    114      -9.1533      2.00000
    115      -9.1471      2.00000
    116      -9.1358      2.00000
    117      -9.1279      2.00000
    118      -9.0064      2.00000
    119      -8.9996      2.00000
    120      -8.7091      2.00000
    121      -8.7014      2.00000
    122      -8.6906      2.00000
    123      -8.6826      2.00000
    124      -8.5641      2.00000
    125      -8.5500      2.00000
    126      -8.2632      2.00000
    127      -8.2569      2.00000
    128      -8.2448      2.00000
    129      -8.2380      2.00000
    130      -8.1251      2.00000
    131      -8.0973      2.00000
    132      -7.8236      2.00000
    133      -7.8073      2.00000
    134      -7.8032      2.00000
    135      -7.7883      2.00000
    136      -7.6737      2.00000
    137      -7.6679      2.00000
    138      -7.3819      2.00000
    139      -7.3652      2.00000
    140      -7.3591      2.00000
    141      -7.3409      2.00000
    142      -7.2636      2.00000
    143      -7.1635      2.00000
    144      -6.9506      2.00000
    145      -6.9239      2.00000
    146      -6.9123      2.00000
    147      -6.8842      2.00000
    148      -6.8126      2.00000
    149      -6.7062      2.00000
    150      -6.5324      2.00000
    151      -6.5090      2.00000
    152      -6.4320      2.00000
    153      -6.4166      2.00000
    154      -6.3829      2.00000
    155      -6.3380      2.00000
    156      -6.1572      2.00000
    157      -6.0654      2.00000
    158      -6.0252      2.00000
    159      -6.0125      2.00000
    160      -5.9803      2.00000
    161      -5.7282      2.00000
    162      -5.6899      2.00000
    163      -5.5452      2.00000
    164      -5.4370      2.00000
    165      -5.3883      2.00000
    166      -5.3567      2.00000
    167      -5.2523      2.00000
    168      -5.2195      2.00000
    169      -5.1508      2.00000
    170      -5.0706      2.00000
    171      -4.9795      2.00000
    172      -4.8413      1.99993
    173      -4.8020      1.99941
    174      -4.7754      1.99778
    175      -4.7271      1.98251
    176      -4.6993      1.95268
    177      -4.6915      1.93884
    178      -4.6511      1.80702
    179      -4.6124      1.54890
    180      -4.5935      1.37367
    181      -4.5920      1.35880
    182      -4.3401      0.00195
    183      -4.2017      0.00000
    184      -4.0791      0.00000
    185      -3.9432      0.00000
    186      -3.8076      0.00000
    187      -3.7702      0.00000
    188      -3.4611      0.00000
    189      -3.3923      0.00000
    190      -3.3298      0.00000
    191      -3.2534      0.00000
    192      -3.0731      0.00000
    193      -3.0019      0.00000
    194      -2.8763      0.00000
    195      -2.7699      0.00000
    196      -2.7206      0.00000
    197      -2.5408      0.00000
    198      -2.5134      0.00000
    199      -2.3575      0.00000
    200      -2.3398      0.00000
    201      -2.2631      0.00000
    202      -2.1603      0.00000
    203      -2.0505      0.00000
    204      -1.9704      0.00000
    205      -1.9031      0.00000
    206      -1.8917      0.00000
    207      -1.8712      0.00000
    208      -1.7733      0.00000
    209      -1.7457      0.00000
    210      -1.6848      0.00000
    211      -1.6650      0.00000
    212      -1.6049      0.00000
    213      -1.5819      0.00000
    214      -1.4596      0.00000
    215      -1.4423      0.00000
    216      -1.4179      0.00000
    217      -1.2311      0.00000
    218      -1.2042      0.00000
    219      -1.1775      0.00000
    220      -1.1057      0.00000
    221      -1.0696      0.00000
    222      -0.9950      0.00000
    223      -0.9804      0.00000
    224      -0.8548      0.00000
    225      -0.7542      0.00000
    226      -0.7305      0.00000
    227      -0.7071      0.00000
    228      -0.5885      0.00000
    229      -0.5442      0.00000
    230      -0.5332      0.00000
    231      -0.4845      0.00000
    232      -0.4056      0.00000
    233      -0.3236      0.00000
    234      -0.2990      0.00000
    235      -0.2854      0.00000
    236      -0.2520      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  13.989  -0.000  -0.002   0.001   0.000   0.011  -0.006
 13.989  18.612  -0.000  -0.003   0.002   0.000   0.015  -0.008
 -0.000  -0.000  -4.588   0.000   0.000   8.974  -0.000  -0.000
 -0.002  -0.003   0.000  -4.618   0.010  -0.000   9.020  -0.016
  0.001   0.002   0.000   0.010  -4.591  -0.000  -0.016   8.978
  0.000   0.000   8.974  -0.000  -0.000 -19.701   0.000   0.000
  0.011   0.015  -0.000   9.020  -0.016   0.000 -19.771   0.024
 -0.006  -0.008  -0.000  -0.016   8.978   0.000   0.024 -19.707
 total augmentation occupancy for first ion, spin component:            1
  8.633  -3.884   0.000  -1.114   0.409   0.000  -0.208   0.075
 -3.884   1.868   0.000   0.683  -0.257   0.000   0.126  -0.045
  0.000   0.000   1.212   0.000   0.000   0.074   0.000   0.000
 -1.114   0.683   0.000   2.191  -0.347   0.000   0.228  -0.054
  0.409  -0.257   0.000  -0.347   1.349   0.000  -0.054   0.092
  0.000   0.000   0.074   0.000   0.000   0.005   0.000   0.000
 -0.208   0.126   0.000   0.228  -0.054   0.000   0.027  -0.008
  0.075  -0.045   0.000  -0.054   0.092   0.000  -0.008   0.007


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


    CHARGE:  cpu time      1.4997: real time      1.5121
    FORLOC:  cpu time      0.2254: real time      0.2269
    FORNL :  cpu time     40.8012: real time     41.0845
    STRESS:  cpu time     33.7374: real time     34.0360
    FORCOR:  cpu time      0.4959: real time      0.4990
    FORHAR:  cpu time      0.3025: real time      0.3047
    MIXING:  cpu time      0.0388: real time      0.0393
    OFIELD:  cpu time      0.0002: real time      0.0007

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

         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)   -6.77802

 E6    (eV) :    -5.0617
 E8    (eV) :    -1.7163
 % E8        : 25.32
    FORVDW:  cpu time      0.7923: real time      0.7974

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   142.93872   142.93872   142.93872
  Ewald  425122.18021424699.15575************    -0.00000     0.00000 -3447.72086
  Hartree430375.36486430669.95698************     0.00000    -0.00000 -1010.05149
  E(xc)   -1402.24872 -1407.30667 -1361.46566    -0.00000    -0.00000   -16.45637
  Local  ************************848840.72086    -0.00000     0.00000  4068.21076
  n-local  -519.54166  -497.71074  -671.05850    -0.01141    -0.01376    60.89708
  augment    20.04236    20.14984    19.19853     0.00000     0.00000     0.31575
  Kinetic  6177.29472  6293.70333  5330.28308     0.08743     0.03802   340.00250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.53947    -8.51233    -7.11749    -0.00000    -0.00000    -0.33616
  -------------------------------------------------------------------------------------
  Total       1.00133    -0.08251    13.26475     0.00000     0.00000    -5.13879
  in kB       0.39743    -0.03275     5.26477     0.00000     0.00000    -2.03958
  external pressure =        1.88 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     4036.73
      direct lattice vectors                 reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -23.385356896  0.000000000 66.395781065     0.000000000  0.000000000  0.015061198

  length of vectors
    12.781819049  4.756604528 70.393711796     0.082947006  0.210234001  0.015061198


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.163E+02 -.324E-12 -.126E+04   -.184E+02 -.140E-14 0.127E+04   0.176E+01 0.000E+00 -.357E+01   -.739E-05 0.490E-14 -.291E-03
   0.548E+02 0.380E-14 -.933E+03   -.567E+02 -.316E-14 0.939E+03   0.198E+01 0.000E+00 -.556E+01   0.347E-05 0.201E-14 -.452E-03
   0.334E+02 -.954E-13 0.746E+03   -.353E+02 -.766E-16 -.741E+03   0.185E+01 0.000E+00 -.495E+01   0.513E-05 -.180E-13 -.278E-03
   0.442E+02 0.758E-12 0.434E+03   -.460E+02 -.123E-14 -.429E+03   0.194E+01 0.000E+00 -.540E+01   -.788E-06 -.927E-14 -.269E-03
   0.516E+02 0.722E-13 0.586E+03   -.535E+02 0.852E-15 -.580E+03   0.200E+01 0.000E+00 -.552E+01   0.177E-06 -.715E-14 -.253E-03
   0.467E+02 0.119E-12 0.279E+03   -.485E+02 0.114E-14 -.273E+03   0.198E+01 0.000E+00 -.549E+01   0.265E-05 -.158E-13 -.280E-03
   0.456E+02 -.811E-14 -.480E+03   -.475E+02 -.418E-14 0.485E+03   0.196E+01 0.000E+00 -.547E+01   -.496E-06 -.185E-13 -.426E-03
   0.451E+02 0.227E-13 0.427E+03   -.470E+02 -.152E-15 -.421E+03   0.198E+01 0.000E+00 -.550E+01   -.337E-06 -.277E-13 -.261E-03
   0.441E+02 0.112E-11 0.126E+03   -.460E+02 0.230E-15 -.120E+03   0.197E+01 0.000E+00 -.545E+01   0.357E-07 -.224E-14 -.299E-03
   0.622E+02 0.266E-12 -.111E+04   -.636E+02 0.176E-14 0.112E+04   0.138E+01 0.000E+00 -.387E+01   -.160E-04 0.751E-14 -.402E-03
   0.447E+02 0.250E-12 -.791E+03   -.465E+02 -.712E-15 0.796E+03   0.195E+01 0.000E+00 -.537E+01   0.328E-05 -.828E-16 -.450E-03
   0.691E+02 -.221E-12 -.122E+04   -.706E+02 0.107E-14 0.122E+04   0.149E+01 0.000E+00 -.422E+01   0.126E-04 0.110E-13 -.360E-03
   0.427E+02 -.695E-13 0.279E+03   -.446E+02 0.588E-15 -.273E+03   0.195E+01 0.000E+00 -.540E+01   -.155E-05 -.334E-13 -.280E-03
   0.453E+02 0.245E-13 0.128E+03   -.471E+02 -.252E-15 -.122E+03   0.196E+01 0.000E+00 -.544E+01   0.418E-06 -.304E-13 -.299E-03
   0.453E+02 -.514E-12 -.177E+03   -.472E+02 0.470E-15 0.182E+03   0.196E+01 0.000E+00 -.545E+01   0.499E-06 -.116E-13 -.356E-03
   0.451E+02 0.641E-13 -.252E+02   -.469E+02 0.388E-15 0.309E+02   0.197E+01 0.000E+00 -.546E+01   0.239E-05 -.285E-13 -.325E-03
   0.442E+02 -.237E-11 -.328E+03   -.461E+02 0.596E-15 0.334E+03   0.197E+01 0.000E+00 -.547E+01   -.131E-05 -.127E-13 -.397E-03
   0.332E+02 0.131E-11 -.939E+03   -.351E+02 -.390E-15 0.945E+03   0.200E+01 0.000E+00 -.547E+01   -.758E-06 0.192E-14 -.425E-03
   0.418E+02 0.307E-13 -.632E+03   -.436E+02 0.390E-14 0.638E+03   0.198E+01 0.000E+00 -.550E+01   -.361E-05 -.113E-14 -.451E-03
   0.441E+02 0.119E-12 -.177E+03   -.459E+02 -.544E-16 0.183E+03   0.196E+01 0.000E+00 -.545E+01   -.232E-05 -.261E-13 -.361E-03
   0.437E+02 0.238E-11 -.482E+03   -.456E+02 0.455E-15 0.488E+03   0.196E+01 0.000E+00 -.544E+01   -.165E-06 0.466E-15 -.430E-03
   0.452E+02 0.593E-13 -.329E+03   -.470E+02 0.212E-15 0.335E+03   0.196E+01 0.000E+00 -.543E+01   0.228E-06 -.203E-13 -.395E-03
   0.477E+02 0.274E-12 -.634E+03   -.495E+02 0.193E-14 0.639E+03   0.193E+01 0.000E+00 -.536E+01   0.367E-05 0.535E-14 -.446E-03
   0.443E+02 0.738E-11 -.250E+02   -.462E+02 0.192E-15 0.306E+02   0.196E+01 0.000E+00 -.543E+01   -.282E-05 -.283E-14 -.325E-03
   0.383E+02 0.687E-12 0.579E+03   -.402E+02 0.234E-15 -.574E+03   0.196E+01 0.000E+00 -.546E+01   0.225E-05 -.902E-14 -.258E-03
   0.448E+02 0.425E-12 -.779E+03   -.467E+02 0.500E-15 0.785E+03   0.197E+01 0.000E+00 -.548E+01   -.359E-05 0.598E-14 -.455E-03
   0.929E+02 0.381E-13 -.135E+04   -.944E+02 0.848E-15 0.136E+04   0.103E+01 0.000E+00 -.320E+01   -.410E-04 0.843E-14 -.202E-03
   0.316E+02 0.822E-13 0.868E+03   -.335E+02 -.136E-14 -.862E+03   0.188E+01 0.000E+00 -.533E+01   0.311E-04 -.283E-13 -.254E-03
   0.346E+02 0.156E-14 -.107E+04   -.365E+02 0.262E-14 0.108E+04   0.206E+01 0.000E+00 -.571E+01   0.118E-04 0.805E-14 -.401E-03
   0.571E+02 -.140E-12 -.140E+04   -.588E+02 -.164E-14 0.140E+04   0.937E+00 0.000E+00 -.290E+01   0.278E-04 0.205E-13 -.743E-04
   0.606E+02 -.329E-11 0.906E+03   -.625E+02 -.314E-14 -.900E+03   0.170E+01 0.000E+00 -.526E+01   0.112E-04 -.622E-14 -.234E-03
   0.590E+01 -.167E-11 0.102E+04   -.824E+01 0.154E-14 -.102E+04   0.190E+01 0.000E+00 -.531E+01   0.327E-04 -.195E-13 -.250E-03
   0.867E+02 -.888E-13 0.101E+04   -.887E+02 -.223E-14 -.101E+04   0.171E+01 0.000E+00 -.571E+01   0.530E-04 -.221E-13 -.175E-03
   0.530E+02 -.871E-13 0.724E+03   -.550E+02 0.409E-14 -.718E+03   0.203E+01 0.000E+00 -.563E+01   0.442E-05 -.463E-14 -.231E-03
   -.577E+01 0.130E-11 -.134E+04   0.362E+01 0.919E-15 0.135E+04   0.180E+01 0.000E+00 -.372E+01   0.436E-04 0.762E-14 -.198E-03
   0.436E+02 0.412E-12 0.110E+04   -.460E+02 0.335E-14 -.109E+04   0.189E+01 0.000E+00 -.553E+01   0.688E-04 -.160E-13 -.121E-03
   0.128E+02 -.859E-14 0.255E+03   -.147E+02 0.636E-15 -.250E+03   0.202E+01 0.000E+00 -.569E+01   0.140E-04 -.240E-14 -.466E-04
   0.114E+02 0.000E+00 -.148E+03   -.133E+02 -.251E-15 0.154E+03   0.200E+01 0.000E+00 -.565E+01   0.335E-06 -.268E-14 -.113E-03
   0.110E+02 -.598E-14 0.316E+01   -.129E+02 0.308E-15 0.219E+01   0.200E+01 0.000E+00 -.565E+01   -.541E-06 -.424E-14 -.785E-04
   0.111E+02 0.777E-13 -.729E+02   -.130E+02 0.410E-15 0.782E+02   0.200E+01 0.000E+00 -.565E+01   0.573E-06 -.161E-15 -.968E-04
   0.114E+02 0.657E-13 -.223E+03   -.133E+02 0.201E-15 0.228E+03   0.200E+01 0.000E+00 -.565E+01   0.107E-06 0.221E-14 -.113E-03
   0.121E+02 -.122E-12 -.187E+03   -.139E+02 0.395E-15 0.193E+03   0.200E+01 0.000E+00 -.565E+01   0.145E-05 0.187E-14 -.115E-03
   0.111E+02 0.896E-14 -.111E+03   -.130E+02 0.387E-15 0.117E+03   0.200E+01 0.000E+00 -.565E+01   0.769E-06 -.252E-14 -.106E-03
   0.605E+01 0.878E-12 -.263E+03   -.797E+01 -.429E-15 0.268E+03   0.201E+01 0.000E+00 -.565E+01   0.995E-06 0.212E-14 -.996E-04
   0.981E+01 0.149E-13 -.186E+03   -.117E+02 0.432E-15 0.192E+03   0.201E+01 0.000E+00 -.565E+01   -.694E-06 0.109E-14 -.114E-03
   0.262E+02 -.125E-12 -.356E+03   -.279E+02 -.759E-16 0.361E+03   0.196E+01 0.000E+00 -.556E+01   -.165E-04 0.153E-14 -.127E-04
   0.110E+02 0.239E-13 -.349E+02   -.129E+02 -.319E-15 0.403E+02   0.200E+01 0.000E+00 -.565E+01   0.585E-06 -.340E-14 -.872E-04
   0.108E+02 -.102E-11 -.111E+03   -.126E+02 0.360E-15 0.116E+03   0.200E+01 0.000E+00 -.565E+01   -.436E-06 -.392E-15 -.107E-03
   0.425E+01 -.420E-12 0.229E+03   -.612E+01 0.503E-15 -.224E+03   0.200E+01 0.000E+00 -.568E+01   0.893E-05 -.279E-14 -.747E-04
   0.822E+01 0.299E-13 -.293E+03   -.102E+02 0.349E-15 0.298E+03   0.201E+01 0.000E+00 -.566E+01   0.744E-05 0.358E-14 -.935E-04
   0.816E+00 -.114E-12 -.358E+03   -.259E+01 -.371E-15 0.363E+03   0.201E+01 0.000E+00 -.557E+01   0.129E-04 0.228E-14 -.227E-04
   0.301E+01 0.598E-14 -.345E+03   -.473E+01 0.912E-15 0.350E+03   0.200E+01 0.000E+00 -.558E+01   -.327E-05 0.233E-14 -.469E-04
   0.104E+02 0.127E-11 -.149E+03   -.123E+02 -.189E-15 0.155E+03   0.201E+01 0.000E+00 -.565E+01   0.537E-06 0.126E-14 -.113E-03
   0.107E+02 -.747E-14 -.730E+02   -.126E+02 0.520E-15 0.784E+02   0.200E+01 0.000E+00 -.565E+01   -.202E-06 -.237E-14 -.986E-04
   0.950E+01 0.291E-13 0.190E+03   -.114E+02 -.945E-18 -.184E+03   0.200E+01 0.000E+00 -.565E+01   0.381E-05 -.417E-14 -.626E-04
   0.112E+02 0.493E-13 0.410E+02   -.131E+02 0.406E-15 -.357E+02   0.200E+01 0.000E+00 -.565E+01   0.374E-06 0.622E-16 -.728E-04
   0.108E+02 0.187E-12 -.350E+02   -.127E+02 -.257E-15 0.404E+02   0.200E+01 0.000E+00 -.565E+01   -.674E-06 0.138E-14 -.878E-04
   0.106E+02 -.523E-14 0.410E+02   -.125E+02 0.523E-15 -.356E+02   0.200E+01 0.000E+00 -.565E+01   -.939E-06 -.569E-14 -.716E-04
   0.194E+02 -.120E-13 -.359E+03   -.212E+02 -.230E-15 0.364E+03   0.196E+01 0.000E+00 -.553E+01   -.155E-06 0.330E-14 0.179E-04
   0.108E+02 -.224E-12 0.291E+01   -.127E+02 0.413E-15 0.245E+01   0.200E+01 0.000E+00 -.565E+01   -.777E-07 0.800E-15 -.785E-04
   0.111E+02 0.172E-13 0.785E+02   -.130E+02 -.346E-15 -.731E+02   0.200E+01 0.000E+00 -.565E+01   -.107E-06 -.313E-14 -.675E-04
   0.125E+02 0.362E-12 0.197E+03   -.145E+02 -.457E-15 -.191E+03   0.200E+01 0.000E+00 -.565E+01   0.649E-06 -.402E-15 -.651E-04
   0.100E+02 0.120E-12 0.116E+03   -.119E+02 0.567E-15 -.111E+03   0.200E+01 0.000E+00 -.565E+01   -.572E-06 0.201E-14 -.639E-04
   0.105E+02 0.239E-13 -.227E+03   -.123E+02 0.333E-15 0.233E+03   0.201E+01 0.000E+00 -.565E+01   0.958E-06 0.145E-14 -.112E-03
   0.197E+02 -.598E-14 -.317E+03   -.214E+02 0.319E-15 0.322E+03   0.197E+01 0.000E+00 -.559E+01   -.794E-05 0.209E-14 -.851E-04
   0.151E+02 0.598E-14 -.262E+03   -.170E+02 -.214E-15 0.267E+03   0.200E+01 0.000E+00 -.566E+01   0.223E-05 0.181E-14 -.112E-03
   0.118E+02 -.329E-13 0.118E+03   -.137E+02 0.372E-15 -.112E+03   0.201E+01 0.000E+00 -.565E+01   -.428E-06 0.904E-15 -.632E-04
   0.237E+02 -.394E-12 -.338E+03   -.255E+02 0.393E-15 0.343E+03   0.196E+01 0.000E+00 -.557E+01   0.775E-06 0.243E-14 -.662E-04
   0.125E+02 -.926E-13 0.154E+03   -.144E+02 0.877E-15 -.148E+03   0.201E+01 0.000E+00 -.566E+01   0.347E-06 0.126E-14 -.605E-04
   0.107E+02 -.106E-12 0.795E+02   -.126E+02 -.289E-15 -.742E+02   0.200E+01 0.000E+00 -.565E+01   -.111E-05 0.158E-14 -.665E-04
   0.184E+02 0.276E-13 0.229E+03   -.204E+02 0.434E-15 -.224E+03   0.202E+01 0.000E+00 -.567E+01   0.505E-05 -.430E-14 -.511E-04
   0.915E+01 -.747E-15 0.156E+03   -.110E+02 0.538E-15 -.151E+03   0.200E+01 0.000E+00 -.563E+01   -.292E-06 -.122E-14 -.643E-04
   -.636E+02 0.282E-12 -.113E+04   0.765E+02 -.499E-14 0.109E+04   -.123E+02 0.000E+00 0.368E+02   0.792E-07 0.578E-14 -.474E-03
   -.472E+02 -.943E-12 -.531E+03   0.600E+02 -.378E-14 0.495E+03   -.126E+02 0.000E+00 0.364E+02   -.622E-05 0.261E-13 -.563E-03
   -.336E+02 0.125E-12 -.927E+03   0.467E+02 0.295E-14 0.890E+03   -.129E+02 0.000E+00 0.369E+02   -.398E-05 0.154E-13 -.550E-03
   -.566E+02 0.476E-13 -.903E+03   0.694E+02 0.215E-15 0.867E+03   -.125E+02 0.000E+00 0.363E+02   0.158E-05 0.146E-13 -.536E-03
   -.771E+00 -.326E-13 -.128E+04   0.140E+02 -.735E-14 0.124E+04   -.126E+02 0.000E+00 0.357E+02   -.118E-04 0.152E-13 -.434E-03
   -.327E+02 0.747E-12 -.108E+04   0.457E+02 0.123E-14 0.105E+04   -.128E+02 0.000E+00 0.365E+02   0.132E-04 0.244E-13 -.517E-03
   -.394E+02 -.861E-14 -.721E+03   0.523E+02 -.270E-14 0.685E+03   -.127E+02 0.000E+00 0.364E+02   0.844E-06 0.752E-14 -.570E-03
   -.542E+02 0.557E-11 -.729E+03   0.670E+02 -.631E-14 0.692E+03   -.126E+02 0.000E+00 0.365E+02   -.538E-07 0.128E-13 -.559E-03
   -.471E+02 -.381E-12 0.415E+03   0.600E+02 -.242E-14 -.452E+03   -.126E+02 0.000E+00 0.365E+02   -.295E-05 0.299E-13 -.377E-03
   -.457E+02 0.678E-13 -.539E+03   0.585E+02 -.302E-14 0.503E+03   -.126E+02 0.000E+00 0.365E+02   0.522E-05 0.551E-14 -.563E-03
   0.142E+02 0.430E-12 0.167E+04   -.162E+01 -.395E-14 -.171E+04   -.119E+02 0.000E+00 0.389E+02   0.740E-04 -.205E-13 0.656E-04
   -.645E+02 -.119E-12 0.173E+04   0.794E+02 0.173E-15 -.177E+04   -.140E+02 0.000E+00 0.401E+02   -.278E-04 -.226E-13 0.270E-03
   -.818E+02 0.962E-13 0.153E+04   0.953E+02 -.648E-14 -.157E+04   -.131E+02 0.000E+00 0.376E+02   0.275E-04 -.339E-13 -.178E-03
   -.108E+03 -.108E-11 0.168E+04   0.123E+03 0.101E-14 -.172E+04   -.141E+02 0.000E+00 0.397E+02   -.114E-03 -.217E-13 0.188E-03
   -.708E+02 0.191E-12 0.140E+04   0.846E+02 -.111E-14 -.144E+04   -.134E+02 0.000E+00 0.379E+02   -.282E-04 -.252E-13 -.276E-03
   -.109E+02 -.395E-11 0.158E+04   0.236E+02 -.149E-14 -.162E+04   -.122E+02 0.000E+00 0.386E+02   -.475E-05 -.170E-14 -.428E-04
   -.306E+02 -.240E-13 0.118E+04   0.434E+02 -.511E-14 -.121E+04   -.125E+02 0.000E+00 0.363E+02   -.310E-05 -.122E-13 -.299E-03
   -.338E+02 0.515E-12 0.134E+04   0.466E+02 0.524E-15 -.138E+04   -.126E+02 0.000E+00 0.362E+02   0.139E-04 -.911E-14 -.259E-03
   -.470E+02 -.472E-13 0.977E+03   0.598E+02 -.645E-14 -.101E+04   -.126E+02 0.000E+00 0.364E+02   0.895E-06 -.223E-13 -.316E-03
   -.606E+02 -.140E-11 0.117E+04   0.735E+02 0.125E-14 -.121E+04   -.127E+02 0.000E+00 0.364E+02   0.887E-05 -.105E-13 -.325E-03
   -.505E+02 -.191E-12 0.796E+03   0.634E+02 -.421E-14 -.832E+03   -.127E+02 0.000E+00 0.366E+02   -.133E-05 -.994E-14 -.338E-03
   -.442E+02 -.335E-12 -.345E+03   0.571E+02 -.414E-16 0.309E+03   -.127E+02 0.000E+00 0.365E+02   0.355E-05 0.251E-13 -.536E-03
   -.461E+02 0.230E-11 0.993E+03   0.589E+02 -.424E-14 -.103E+04   -.126E+02 0.000E+00 0.365E+02   -.215E-05 -.192E-14 -.331E-03
   -.426E+02 -.670E-12 0.793E+03   0.554E+02 -.212E-14 -.829E+03   -.126E+02 0.000E+00 0.364E+02   0.281E-05 0.659E-15 -.332E-03
   -.459E+02 -.468E-13 0.414E+03   0.587E+02 -.565E-14 -.450E+03   -.126E+02 0.000E+00 0.364E+02   0.198E-05 -.915E-14 -.378E-03
   -.478E+02 -.824E-12 0.603E+03   0.607E+02 -.167E-14 -.639E+03   -.127E+02 0.000E+00 0.364E+02   -.207E-05 0.347E-13 -.352E-03
   -.473E+02 -.191E-12 0.224E+03   0.602E+02 -.114E-14 -.261E+03   -.126E+02 0.000E+00 0.365E+02   -.349E-05 -.167E-13 -.411E-03
   -.482E+02 -.110E-12 -.138E+04   0.612E+02 0.121E-14 0.134E+04   -.121E+02 0.000E+00 0.354E+02   0.589E-04 0.295E-13 -.294E-03
   -.460E+02 -.582E-14 0.347E+02   0.589E+02 -.574E-14 -.710E+02   -.126E+02 0.000E+00 0.365E+02   -.930E-06 -.405E-14 -.456E-03
   -.457E+02 0.742E-12 0.225E+03   0.585E+02 0.243E-14 -.261E+03   -.126E+02 0.000E+00 0.364E+02   0.453E-06 0.162E-13 -.409E-03
   -.459E+02 0.121E-13 -.154E+03   0.587E+02 -.771E-14 0.118E+03   -.126E+02 0.000E+00 0.364E+02   -.939E-06 -.640E-15 -.495E-03
   -.469E+02 -.203E-11 0.349E+02   0.598E+02 -.535E-15 -.711E+02   -.126E+02 0.000E+00 0.364E+02   -.290E-06 0.111E-13 -.457E-03
   -.488E+02 0.127E-13 -.345E+03   0.616E+02 -.136E-14 0.309E+03   -.126E+02 0.000E+00 0.364E+02   -.352E-05 0.138E-13 -.544E-03
   -.471E+02 -.224E-11 -.156E+03   0.599E+02 -.657E-14 0.120E+03   -.126E+02 0.000E+00 0.365E+02   -.171E-05 0.272E-13 -.504E-03
   -.451E+02 -.127E-13 0.606E+03   0.579E+02 -.131E-14 -.643E+03   -.126E+02 0.000E+00 0.365E+02   0.207E-05 -.553E-14 -.354E-03
   -.972E+02 -.591E-12 -.127E+04   0.110E+03 -.745E-14 0.123E+04   -.119E+02 0.000E+00 0.365E+02   0.360E-04 0.130E-13 -.374E-03
 -----------------------------------------------------------------------------------------------
   0.334E+03 0.475E-11 -.931E+03   -.568E-12 -.789E-13 0.614E-11   -.318E+03 0.000E+00 0.937E+03   0.300E-03 -.189E-12 -.270E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -15.50801      0.00000     44.03038        -0.462043      0.000000      0.968033
    -10.30698      0.00000     41.36034        -0.030296      0.000000      0.169242
     -0.87407      0.00000     26.67511        -0.174122      0.000000      0.509416
      0.31582      2.37830     29.34515        -0.038447      0.000000      0.165625
     -9.86549      0.00000     28.01013        -0.035829      0.000000      0.139368
     -8.67561      2.37830     30.68017        -0.031464      0.000000      0.144493
     -8.89635      0.00000     37.35528        -0.031966      0.000000      0.151783
     -6.07509      0.00000     29.34515        -0.030439      0.000000      0.146878
     -4.88521      2.37830     32.01519        -0.033396      0.000000      0.154571
    -12.90749      2.37830     42.69536        -0.121277      0.000000      0.467095
    -14.09738      0.00000     40.02532        -0.045810      0.000000      0.172215
     -9.11710      2.37830     44.03038        -0.079667      0.000000      0.380597
     -2.28470      0.00000     30.68017        -0.038634      0.000000      0.171059
    -11.27612      0.00000     32.01519        -0.034609      0.000000      0.154636
    -10.08623      2.37830     34.68523        -0.034036      0.000000      0.155085
     -7.48572      0.00000     33.35021        -0.032843      0.000000      0.151544
     -6.29584      2.37830     36.02025        -0.033183      0.000000      0.152290
     -3.91607      2.37830     41.36034        -0.043021      0.000000      0.152809
     -5.10595      0.00000     38.69030        -0.032652      0.000000      0.146512
     -3.69532      0.00000     34.68523        -0.034674      0.000000      0.156088
     -2.50544      2.37830     37.35528        -0.035811      0.000000      0.155865
    -12.68675      0.00000     36.02025        -0.035619      0.000000      0.158587
    -11.49686      2.37830     38.69030        -0.038288      0.000000      0.172113
     -1.09481      2.37830     33.35021        -0.035826      0.000000      0.159689
     -3.47458      2.37830     28.01013        -0.029438      0.000000      0.151456
     -7.70647      2.37830     40.02532        -0.032605      0.000000      0.154549
    -11.71761      0.00000     45.36540        -0.585624      0.000000      2.038451
     -4.66446      0.00000     25.34008        -0.167824      0.000000      0.568493
     -6.51658      0.00000     42.69536        -0.038485      0.000000      0.157402
     -7.92721      0.00000     46.70042        -0.885150      0.000000      2.387940
      1.72645      2.37830     25.34008        -0.287041      0.000000      0.869891
     -2.06395      2.37830     24.00506        -0.594338      0.000000      1.723119
     -8.45486      0.00000     24.00506        -0.424993      0.000000      1.204715
     -7.26498      2.37830     26.67511        -0.033217      0.000000      0.142606
     -5.32670      2.37830     45.36540        -0.525739      0.000000      0.938724
     -5.85435      2.37830     22.67004        -0.730329      0.000000      1.981123
     -6.21726      2.37830     23.70042        -0.058430      0.000000     -0.211126
     -9.25926      0.00000     38.38565        -0.031693      0.000000     -0.332386
    -11.63903      0.00000     33.04557        -0.032837      0.000000     -0.344450
    -10.44915      2.37830     35.71561        -0.030397      0.000000     -0.344457
     -8.06938      2.37830     41.05570        -0.028635      0.000000     -0.335851
    -11.85977      2.37830     39.72068        -0.011666      0.000000     -0.385444
    -13.04966      0.00000     37.05063        -0.029624      0.000000     -0.350132
     -4.27898      2.37830     42.39072        -0.054646      0.000000     -0.322058
     -5.46887      0.00000     39.72068        -0.043775      0.000000     -0.317142
    -12.08052      0.00000     46.39578         0.072329      0.000000     -0.600904
     -7.84863      0.00000     34.38059        -0.032800      0.000000     -0.337412
     -6.65875      2.37830     37.05063        -0.034321      0.000000     -0.333694
     -2.42686      2.37830     25.03544        -0.022600      0.000000     -0.270628
     -6.87949      0.00000     43.72574        -0.086330      0.000000     -0.196975
     -5.68961      2.37830     46.39578         0.072632      0.000000     -0.504356
    -15.87092      0.00000     45.06076         0.112575      0.000000     -0.551231
     -2.86835      2.37830     38.38565        -0.035547      0.000000     -0.343123
     -4.05824      0.00000     35.71561        -0.033601      0.000000     -0.338773
     -5.02737      0.00000     26.37046        -0.030649      0.000000     -0.301956
     -9.03852      2.37830     31.71055        -0.035099      0.000000     -0.336816
     -1.45772      2.37830     34.38059        -0.031590      0.000000     -0.345039
     -2.64761      0.00000     31.71055        -0.028773      0.000000     -0.345640
     -8.29012      0.00000     47.73080         0.090107      0.000000     -0.636112
     -5.24812      2.37830     33.04557        -0.031529      0.000000     -0.338124
     -6.43800      0.00000     30.37553        -0.032554      0.000000     -0.330837
      1.36354      2.37830     26.37046        -0.089861      0.000000     -0.363646
     -3.83749      2.37830     29.04051        -0.023332      0.000000     -0.338325
    -14.46029      0.00000     41.05570        -0.029534      0.000000     -0.364039
    -13.27040      2.37830     43.72574         0.078699      0.000000     -0.551389
    -10.66989      0.00000     42.39072        -0.042828      0.000000     -0.259471
    -10.22840      0.00000     29.04051        -0.042795      0.000000     -0.337809
     -9.48001      2.37830     45.06076         0.012730      0.000000     -0.388807
     -7.62789      2.37830     27.70548        -0.043372      0.000000     -0.309059
     -0.04709      2.37830     30.37553        -0.032303      0.000000     -0.352671
     -8.81777      0.00000     25.03544        -0.138055      0.000000     -0.276037
     -1.23698      0.00000     27.70548        -0.006283      0.000000     -0.369830
    -15.12267      0.00000     42.93634         0.340257      0.000000     -0.247327
     -7.32113      2.37830     38.93127         0.065857      0.000000      0.180946
    -12.52216      2.37830     41.60131         0.015788      0.000000      0.245182
     -6.13125      0.00000     41.60131         0.095913      0.000000      0.123522
    -11.33227      0.00000     44.27136         0.509059      0.000000     -1.303256
     -8.73176      2.37830     42.93634         0.031948      0.000000      0.187931
     -9.92164      0.00000     40.26629         0.068275      0.000000      0.144938
     -3.53074      2.37830     40.26629         0.081800      0.000000      0.179735
     -0.70948      2.37830     32.25617         0.066856      0.000000      0.189450
    -13.71204      0.00000     38.93127         0.070748      0.000000      0.185899
     -8.06952      0.00000     22.91102         0.587782      0.000000     -1.082258
     -5.46901      2.37830     21.57600         0.771119      0.000000     -1.879432
     -4.27913      0.00000     24.24604         0.230190      0.000000     -0.396945
     -1.67861      2.37830     22.91102         0.657788      0.000000     -1.620610
     -0.48873      0.00000     25.58106         0.202955      0.000000     -0.282784
      2.11178      2.37830     24.24604         0.460361      0.000000     -0.694187
     -9.48015      0.00000     26.91608         0.103920      0.000000      0.165226
     -6.87964      2.37830     25.58106         0.082959      0.000000      0.120788
     -5.68976      0.00000     28.25110         0.058188      0.000000      0.177383
     -3.08924      2.37830     26.91608         0.046253      0.000000      0.162187
     -1.89936      0.00000     29.58612         0.057644      0.000000      0.196670
    -11.11153      2.37830     37.59625         0.060783      0.000000      0.191263
      0.70115      2.37830     28.25110         0.081798      0.000000      0.195413
     -8.29027      2.37830     29.58612         0.072060      0.000000      0.179023
     -7.10039      0.00000     32.25617         0.066155      0.000000      0.183056
     -4.49987      2.37830     30.92114         0.061343      0.000000      0.184151
     -3.30999      0.00000     33.59119         0.065455      0.000000      0.186709
     -7.54188      0.00000     45.60638         0.758739      0.000000     -1.671908
    -12.30141      0.00000     34.92621         0.066557      0.000000      0.187983
     -9.70090      2.37830     33.59119         0.067366      0.000000      0.185437
     -8.51102      0.00000     36.26123         0.065347      0.000000      0.183263
     -5.91050      2.37830     34.92621         0.066388      0.000000      0.183862
     -4.72062      0.00000     37.59625         0.070430      0.000000      0.181852
     -2.12011      2.37830     36.26123         0.067961      0.000000      0.187294
    -10.89078      0.00000     30.92114         0.072539      0.000000      0.186731
     -4.94136      2.37830     44.27136         0.396544      0.000000     -0.305505
 -----------------------------------------------------------------------------------
    total drift:                               16.422095      0.000000      5.784157


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -716.42775234 eV

  energy  without entropy=     -716.25185850  energy(sigma->0) =     -716.33980542
 


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


    POTLOK:  cpu time      0.4018: real time      0.4045


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


 writing wavefunctions
     LOOP+:  cpu time   4153.8586: real time   4191.8542
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   543237. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     107080. kBytes
   fftplans  :      51623. kBytes
   grid      :      90402. kBytes
   one-center:         43. kBytes
   wavefun   :     264089. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     4197.830
                            User time (sec):     4064.287
                          System time (sec):      133.543
                         Elapsed time (sec):     4240.876
  
                   Maximum memory used (kb):      809912.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       574990
                          Major page faults:          162
                 Voluntary context switches:         2665
