 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.28  18:38:25
 running   64 mpi-ranks, on    2 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  0.789-  76 1.09 140 1.16
   2  0.500  0.750  0.463- 117 1.09 187 1.16
   3  0.000  0.500  0.435- 118 1.09 168 1.16
   4  0.500  0.250  0.444- 122 1.09 189 1.16
   5  0.000  0.000  0.416- 123 1.09 155 1.16
   6  0.500  0.750  0.425- 111 1.09 169 1.16
   7  0.000  0.500  0.397- 110 1.09 147 1.16
   8  0.000  0.000  0.714-  96 1.09 133 1.16
   9  0.500  0.250  0.742-  97 1.09 137 1.16
  10  0.000  0.500  0.584-  74 1.09 176 1.16
  11  0.500  0.250  0.407- 128 1.09 167 1.16
  12  0.000  0.000  0.379- 100 1.09 149 1.16
  13  0.500  0.750  0.388-  98 1.09 146 1.16
  14  0.000  0.500  0.360-  99 1.09 151 1.16
  15  0.500  0.250  0.668-  82 1.09 130 1.16
  16  0.500  0.250  0.369- 108 1.09 148 1.16
  17  0.000  0.000  0.341- 102 1.09 153 1.16
  18  0.000  0.500  0.733-  92 1.09 129 1.16
  19  0.500  0.750  0.724- 121 1.09 135 1.16
  20  0.000  0.500  0.696- 120 1.09 131 1.16
  21  0.000  0.000  0.453- 113 1.09 190 1.16
  22  0.500  0.250  0.481- 112 1.09 185 1.16
  23  0.500  0.250  0.593-  69 1.09 173 1.16
  24  0.000  0.000  0.565-  66 1.09 178 1.16
  25  0.000  0.500  0.658-  89 1.09 191 1.16
  26  0.500  0.750  0.686-  88 1.09 132 1.16
  27  0.500  0.750  0.574-  86 1.09 175 1.16
  28  0.000  0.500  0.546-  65 1.09 180 1.16
  29  0.500  0.250  0.556-  87 1.09 177 1.16
  30  0.000  0.000  0.528-  84 1.09 182 1.16
  31  0.500  0.750  0.761- 105 1.09 139 1.16
  32  0.500  0.750  0.537-  80 1.09 179 1.16
  33  0.000  0.000  0.677-  75 1.09 142 1.16
  34  0.500  0.250  0.705-  72 1.09 134 1.16
  35  0.500  0.250  0.519-  67 1.09 181 1.16
  36  0.000  0.000  0.491-  68 1.09 186 1.16
  37  0.500  0.750  0.500-  73 1.09 144 1.16
  38  0.000  0.500  0.472-  91 1.09 188 1.16
  39  0.000  0.000  0.602- 126 1.09 174 1.16
  40  0.500  0.250  0.630- 101 1.09 145 1.16
  41  0.000  0.500  0.509-  77 1.09 184 1.16
  42  0.500  0.750  0.351- 106 1.09 150 1.16
  43  0.500  0.750  0.612-  71 1.09 171 1.16
  44  0.500  0.750  0.276- 115 1.09 158 1.16
  45  0.000  0.500  0.248- 114 1.09 163 1.16
  46  0.000  0.500  0.323- 107 1.09 156 1.16
  47  0.500  0.250  0.258- 127 1.09 160 1.16
  48  0.000  0.000  0.230-  70 1.09 165 1.16
  49  0.000  0.000  0.267- 124 1.09 161 1.16
  50  0.000  0.500  0.770-  78 1.09 138 1.16
  51  0.500  0.750  0.798-  85 1.09 192 1.16
  52  0.500  0.250  0.295- 109 1.09 166 1.16
  53  0.500  0.750  0.239-  90 1.09 162 1.16
  54  0.500  0.750  0.649- 125 1.09 143 1.16
  55  0.000  0.000  0.752- 119 1.09 136 1.16
  56  0.000  0.500  0.285-  94 1.09 159 1.16
  57  0.500  0.750  0.313-  95 1.09 154 1.16
  58  0.000  0.500  0.807-  83 1.09 183 1.16
  59  0.500  0.250  0.779- 116 1.09 141 1.16
  60  0.500  0.250  0.220-  79 1.09 164 1.16
  61  0.000  0.500  0.621-  93 1.09 172 1.16
  62  0.000  0.000  0.640-  81 1.09 170 1.16
  63  0.500  0.250  0.332- 104 1.09 152 1.16
  64  0.000  0.000  0.304- 103 1.09 157 1.16
  65  0.000  0.500  0.556-  28 1.09
  66  0.000  0.000  0.575-  24 1.09
  67  0.500  0.250  0.528-  35 1.09
  68  0.000  0.000  0.500-  36 1.09
  69  0.500  0.250  0.603-  23 1.09
  70  0.000  0.000  0.239-  48 1.09
  71  0.500  0.750  0.621-  43 1.09
  72  0.500  0.250  0.715-  34 1.09
  73  0.500  0.750  0.509-  37 1.09
  74  0.000  0.500  0.593-  10 1.09
  75  0.000  0.000  0.687-  33 1.09
  76  0.000  0.000  0.798-   1 1.09
  77  0.000  0.500  0.519-  41 1.09
  78  0.000  0.500  0.780-  50 1.09
  79  0.500  0.250  0.230-  60 1.09
  80  0.500  0.750  0.547-  32 1.09
  81  0.000  0.000  0.649-  62 1.09
  82  0.500  0.250  0.677-  15 1.09
  83  0.000  0.500  0.817-  58 1.09
  84  0.000  0.000  0.537-  30 1.09
  85  0.500  0.750  0.808-  51 1.09
  86  0.500  0.750  0.584-  27 1.09
  87  0.500  0.250  0.565-  29 1.09
  88  0.500  0.750  0.696-  26 1.09
  89  0.000  0.500  0.668-  25 1.09
  90  0.500  0.750  0.248-  53 1.09
  91  0.000  0.500  0.481-  38 1.09
  92  0.000  0.500  0.742-  18 1.09
  93  0.000  0.500  0.631-  61 1.09
  94  0.000  0.500  0.295-  56 1.09
  95  0.500  0.750  0.323-  57 1.09
  96  0.000  0.000  0.724-   8 1.09
  97  0.500  0.250  0.752-   9 1.09
  98  0.500  0.750  0.398-  13 1.09
  99  0.000  0.500  0.370-  14 1.09
 100  0.000  0.000  0.388-  12 1.09
 101  0.500  0.250  0.640-  40 1.09
 102  0.000  0.000  0.351-  17 1.09
 103  0.000  0.000  0.314-  64 1.09
 104  0.500  0.250  0.342-  63 1.09
 105  0.500  0.750  0.770-  31 1.09
 106  0.500  0.750  0.360-  42 1.09
 107  0.000  0.500  0.332-  46 1.09
 108  0.500  0.250  0.379-  16 1.09
 109  0.500  0.250  0.304-  52 1.09
 110  0.000  0.500  0.407-   7 1.09
 111  0.500  0.750  0.435-   6 1.09
 112  0.500  0.250  0.491-  22 1.09
 113  0.000  0.000  0.463-  21 1.09
 114  0.000  0.500  0.258-  45 1.09
 115  0.500  0.750  0.286-  44 1.09
 116  0.500  0.250  0.789-  59 1.09
 117  0.500  0.750  0.472-   2 1.09
 118  0.000  0.500  0.444-   3 1.09
 119  0.000  0.000  0.761-  55 1.09
 120  0.000  0.500  0.705-  20 1.09
 121  0.500  0.750  0.733-  19 1.09
 122  0.500  0.250  0.454-   4 1.09
 123  0.000  0.000  0.426-   5 1.09
 124  0.000  0.000  0.276-  49 1.09
 125  0.500  0.750  0.659-  54 1.09
 126  0.000  0.000  0.612-  39 1.09
 127  0.500  0.250  0.267-  47 1.09
 128  0.500  0.250  0.416-  11 1.09
 129  0.000  0.500  0.723-  18 1.16
 130  0.500  0.250  0.657-  15 1.16
 131  0.000  0.500  0.685-  20 1.16
 132  0.500  0.750  0.676-  26 1.16
 133  0.000  0.000  0.704-   8 1.16
 134  0.500  0.250  0.695-  34 1.16
 135  0.500  0.750  0.713-  19 1.16
 136  0.000  0.000  0.741-  55 1.16
 137  0.500  0.250  0.732-   9 1.16
 138  0.000  0.500  0.760-  50 1.16
 139  0.500  0.750  0.751-  31 1.16
 140  0.000  0.000  0.779-   1 1.16
 141  0.500  0.250  0.769-  59 1.16
 142  0.000  0.000  0.667-  33 1.16
 143  0.500  0.750  0.639-  54 1.16
 144  0.500  0.750  0.490-  37 1.16
 145  0.500  0.250  0.620-  40 1.16
 146  0.500  0.750  0.378-  13 1.16
 147  0.000  0.500  0.387-   7 1.16
 148  0.500  0.250  0.359-  16 1.16
 149  0.000  0.000  0.369-  12 1.16
 150  0.500  0.750  0.341-  42 1.16
 151  0.000  0.500  0.350-  14 1.16
 152  0.500  0.250  0.322-  63 1.16
 153  0.000  0.000  0.331-  17 1.16
 154  0.500  0.750  0.303-  57 1.16
 155  0.000  0.000  0.406-   5 1.16
 156  0.000  0.500  0.313-  46 1.16
 157  0.000  0.000  0.294-  64 1.16
 158  0.500  0.750  0.266-  44 1.16
 159  0.000  0.500  0.275-  56 1.16
 160  0.500  0.250  0.247-  47 1.16
 161  0.000  0.000  0.257-  49 1.16
 162  0.500  0.750  0.229-  53 1.16
 163  0.000  0.500  0.238-  45 1.16
 164  0.500  0.250  0.210-  60 1.16
 165  0.000  0.000  0.219-  48 1.16
 166  0.500  0.250  0.285-  52 1.16
 167  0.500  0.250  0.396-  11 1.16
 168  0.000  0.500  0.424-   3 1.16
 169  0.500  0.750  0.415-   6 1.16
 170  0.000  0.000  0.629-  62 1.16
 171  0.500  0.750  0.602-  43 1.16
 172  0.000  0.500  0.611-  61 1.16
 173  0.500  0.250  0.583-  23 1.16
 174  0.000  0.000  0.592-  39 1.16
 175  0.500  0.750  0.564-  27 1.16
 176  0.000  0.500  0.574-  10 1.16
 177  0.500  0.250  0.546-  29 1.16
 178  0.000  0.000  0.555-  24 1.16
 179  0.500  0.750  0.527-  32 1.16
 180  0.000  0.500  0.536-  28 1.16
 181  0.500  0.250  0.508-  35 1.16
 182  0.000  0.000  0.518-  30 1.16
 183  0.000  0.500  0.797-  58 1.16
 184  0.000  0.500  0.499-  41 1.16
 185  0.500  0.250  0.471-  22 1.16
 186  0.000  0.000  0.480-  36 1.16
 187  0.500  0.750  0.452-   2 1.16
 188  0.000  0.500  0.462-  38 1.16
 189  0.500  0.250  0.434-   4 1.16
 190  0.000  0.000  0.443-  21 1.16
 191  0.000  0.500  0.648-  25 1.16
 192  0.500  0.750  0.788-  51 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    10.4178479810
 B/A-ratio  =     0.3857447401
 C/A-ratio  =     9.9939493264
 COS(beta)  =    -0.0456428776
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  10.4178479810,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -4.7521285026, 104.0069378615)


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 :    4354.3001

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-46.423520427104.006937861     0.000000000  0.000000000  0.009614743

  length of vectors
     4.018630062 10.417847981113.897262356     0.248841019  0.105117000  0.009614743

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.788793560
     0.500000000  0.750000000  0.462583336
     0.000000000  0.500000000  0.434622460
     0.500000000  0.250000000  0.443942752
     0.000000000  0.000000000  0.415981875
     0.500000000  0.750000000  0.425302167
     0.000000000  0.500000000  0.397341291
     0.000000000  0.000000000  0.714231223
     0.500000000  0.250000000  0.742192100
     0.000000000  0.500000000  0.583747134
     0.500000000  0.250000000  0.406661583
     0.000000000  0.000000000  0.378700707
     0.500000000  0.750000000  0.388020999
     0.000000000  0.500000000  0.360060123
     0.500000000  0.250000000  0.667629763
     0.500000000  0.250000000  0.369380415
     0.000000000  0.000000000  0.341419538
     0.000000000  0.500000000  0.732871808
     0.500000000  0.750000000  0.723551516
     0.000000000  0.500000000  0.695590639
     0.000000000  0.000000000  0.453263044
     0.500000000  0.250000000  0.481223920
     0.500000000  0.250000000  0.593067426
     0.000000000  0.000000000  0.565106549
     0.000000000  0.500000000  0.658309471
     0.500000000  0.750000000  0.686270347
     0.500000000  0.750000000  0.574426842
     0.000000000  0.500000000  0.546465965
     0.500000000  0.250000000  0.555786257
     0.000000000  0.000000000  0.527825381
     0.500000000  0.750000000  0.760832684
     0.500000000  0.750000000  0.537145673
     0.000000000  0.000000000  0.676950055
     0.500000000  0.250000000  0.704910931
     0.500000000  0.250000000  0.518505089
     0.000000000  0.000000000  0.490544212
     0.500000000  0.750000000  0.499864504
     0.000000000  0.500000000  0.471903628
     0.000000000  0.000000000  0.602387718
     0.500000000  0.250000000  0.630348594
     0.000000000  0.500000000  0.509184797
     0.500000000  0.750000000  0.350739830
     0.500000000  0.750000000  0.611708010
     0.500000000  0.750000000  0.276177493
     0.000000000  0.500000000  0.248216617
     0.000000000  0.500000000  0.322778954
     0.500000000  0.250000000  0.257536909
     0.000000000  0.000000000  0.229576033
     0.000000000  0.000000000  0.266857201
     0.000000000  0.500000000  0.770152976
     0.500000000  0.750000000  0.798113853
     0.500000000  0.250000000  0.294818078
     0.500000000  0.750000000  0.238896325
     0.500000000  0.750000000  0.648989179
     0.000000000  0.000000000  0.751512392
     0.000000000  0.500000000  0.285497786
     0.500000000  0.750000000  0.313458662
     0.000000000  0.500000000  0.807434145
     0.500000000  0.250000000  0.779473268
     0.500000000  0.250000000  0.220255741
     0.000000000  0.500000000  0.621028302
     0.000000000  0.000000000  0.639668886
     0.500000000  0.250000000  0.332099246
     0.000000000  0.000000000  0.304138370
     0.000000000  0.500000000  0.556057248
     0.000000000  0.000000000  0.574697833
     0.500000000  0.250000000  0.528096372
     0.000000000  0.000000000  0.500135496
     0.500000000  0.250000000  0.602658709
     0.000000000  0.000000000  0.239167316
     0.500000000  0.750000000  0.621299293
     0.500000000  0.250000000  0.714502214
     0.500000000  0.750000000  0.509455788
     0.000000000  0.500000000  0.593338417
     0.000000000  0.000000000  0.686541338
     0.000000000  0.000000000  0.798384844
     0.000000000  0.500000000  0.518776080
     0.000000000  0.500000000  0.779744259
     0.500000000  0.250000000  0.229847024
     0.500000000  0.750000000  0.546736956
     0.000000000  0.000000000  0.649260170
     0.500000000  0.250000000  0.677221046
     0.000000000  0.500000000  0.817025428
     0.000000000  0.000000000  0.537416664
     0.500000000  0.750000000  0.807705136
     0.500000000  0.750000000  0.584018125
     0.500000000  0.250000000  0.565377540
     0.500000000  0.750000000  0.695861630
     0.000000000  0.500000000  0.667900754
     0.500000000  0.750000000  0.248487608
     0.000000000  0.500000000  0.481494911
     0.000000000  0.500000000  0.742463091
     0.000000000  0.500000000  0.630619585
     0.000000000  0.500000000  0.295089069
     0.500000000  0.750000000  0.323049945
     0.000000000  0.000000000  0.723822507
     0.500000000  0.250000000  0.751783383
     0.500000000  0.750000000  0.397612282
     0.000000000  0.500000000  0.369651406
     0.000000000  0.000000000  0.388291990
     0.500000000  0.250000000  0.639939877
     0.000000000  0.000000000  0.351010821
     0.000000000  0.000000000  0.313729653
     0.500000000  0.250000000  0.341690529
     0.500000000  0.750000000  0.770423967
     0.500000000  0.750000000  0.360331114
     0.000000000  0.500000000  0.332370237
     0.500000000  0.250000000  0.378971698
     0.500000000  0.250000000  0.304409361
     0.000000000  0.500000000  0.406932574
     0.500000000  0.750000000  0.434893451
     0.500000000  0.250000000  0.490815203
     0.000000000  0.000000000  0.462854327
     0.000000000  0.500000000  0.257807900
     0.500000000  0.750000000  0.285768777
     0.500000000  0.250000000  0.789064551
     0.500000000  0.750000000  0.472174619
     0.000000000  0.500000000  0.444213743
     0.000000000  0.000000000  0.761103675
     0.000000000  0.500000000  0.705181922
     0.500000000  0.750000000  0.733142799
     0.500000000  0.250000000  0.453534035
     0.000000000  0.000000000  0.425573158
     0.000000000  0.000000000  0.276448484
     0.500000000  0.750000000  0.658580462
     0.000000000  0.000000000  0.611979001
     0.500000000  0.250000000  0.267128192
     0.500000000  0.250000000  0.416252866
     0.000000000  0.500000000  0.722687869
     0.500000000  0.250000000  0.657445824
     0.000000000  0.500000000  0.685406700
     0.500000000  0.750000000  0.676086408
     0.000000000  0.000000000  0.704047285
     0.500000000  0.250000000  0.694726993
     0.500000000  0.750000000  0.713367577
     0.000000000  0.000000000  0.741328453
     0.500000000  0.250000000  0.732008161
     0.000000000  0.500000000  0.759969037
     0.500000000  0.750000000  0.750648745
     0.000000000  0.000000000  0.778609622
     0.500000000  0.250000000  0.769289330
     0.000000000  0.000000000  0.666766116
     0.500000000  0.750000000  0.638805240
     0.500000000  0.750000000  0.489680566
     0.500000000  0.250000000  0.620164656
     0.500000000  0.750000000  0.377837060
     0.000000000  0.500000000  0.387157352
     0.500000000  0.250000000  0.359196476
     0.000000000  0.000000000  0.368516768
     0.500000000  0.750000000  0.340555892
     0.000000000  0.500000000  0.349876184
     0.500000000  0.250000000  0.321915307
     0.000000000  0.000000000  0.331235600
     0.500000000  0.750000000  0.303274723
     0.000000000  0.000000000  0.405797937
     0.000000000  0.500000000  0.312595015
     0.000000000  0.000000000  0.293954431
     0.500000000  0.750000000  0.265993555
     0.000000000  0.500000000  0.275313847
     0.500000000  0.250000000  0.247352970
     0.000000000  0.000000000  0.256673263
     0.500000000  0.750000000  0.228712386
     0.000000000  0.500000000  0.238032678
     0.500000000  0.250000000  0.210071802
     0.000000000  0.000000000  0.219392094
     0.500000000  0.250000000  0.284634139
     0.500000000  0.250000000  0.396477644
     0.000000000  0.500000000  0.424438521
     0.500000000  0.750000000  0.415118229
     0.000000000  0.000000000  0.629484948
     0.500000000  0.750000000  0.601524071
     0.000000000  0.500000000  0.610844363
     0.500000000  0.250000000  0.582883487
     0.000000000  0.000000000  0.592203779
     0.500000000  0.750000000  0.564242903
     0.000000000  0.500000000  0.573563195
     0.500000000  0.250000000  0.545602319
     0.000000000  0.000000000  0.554922611
     0.500000000  0.750000000  0.526961734
     0.000000000  0.500000000  0.536282026
     0.500000000  0.250000000  0.508321150
     0.000000000  0.000000000  0.517641442
     0.000000000  0.500000000  0.797250206
     0.000000000  0.500000000  0.499000858
     0.500000000  0.250000000  0.471039982
     0.000000000  0.000000000  0.480360274
     0.500000000  0.750000000  0.452399397
     0.000000000  0.500000000  0.461719689
     0.500000000  0.250000000  0.433758813
     0.000000000  0.000000000  0.443079105
     0.000000000  0.500000000  0.648125532
     0.500000000  0.750000000  0.787929914

  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
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122
               123         123
               124         124
               125         125
               126         126
               127         127
               128         128
               129         129
               130         130
               131         131
               132         132
               133         133
               134         134
               135         135
               136         136
               137         137
               138         138
               139         139
               140         140
               141         141
               142         142
               143         143
               144         144
               145         145
               146         146
               147         147
               148         148
               149         149
               150         150
               151         151
               152         152
               153         153
               154         154
               155         155
               156         156
               157         157
               158         158
               159         159
               160         160
               161         161
               162         162
               163         163
               164         164
               165         165
               166         166
               167         167
               168         168
               169         169
               170         170
               171         171
               172         172
               173         173
               174         174
               175         175
               176         176
               177         177
               178         178
               179         179
               180         180
               181         181
               182         182
               183         183
               184         184
               185         185
               186         186
               187         187
               188         188
               189         189
               190         190
               191         191
               192         192

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.019197823  0.008568953     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.009614743     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.021023400  0.009614743

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000 -0.000000      2.000000
  0.200000  0.400000 -0.000000      4.000000
  0.400000  0.400000 -0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.019198  0.008569      2.000000
  0.049768  0.019198  0.008569      4.000000
  0.099536  0.019198  0.008569      4.000000
  0.000000  0.038396  0.017138      2.000000
  0.049768  0.038396  0.017138      4.000000
  0.099536  0.038396  0.017138      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    420
   number of dos      NEDOS =    301   number of ions     NIONS =    192
   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=  13872
   dimension x,y,z NGX =    40 NGY =  108 NGZ = 1120
   dimension x,y,z NGXF=    80 NGYF=  216 NGZF= 2240
   support grid    NGXF=    80 NGYF=  216 NGZF= 2240
   ions per type =              64  64  64
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 17.23, 16.35 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 34.47, 32.70 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 25.48278.61*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.369E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     640.0000    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 =  0.60E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      22.68       153.04
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.863963  1.632654 10.155835  0.746433
  Thomas-Fermi vector in A             =   1.981991
 
 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          100
 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 :     4354.30
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-46.423520427104.006937861     0.000000000  0.000000000  0.009614743

  length of vectors
     4.018630062 10.417847981113.897262356     0.248841019  0.105117000  0.009614743


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     4354.30
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-46.423520427104.006937861     0.000000000  0.000000000  0.009614743

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.01919782  0.00856895       0.080
   0.04976820  0.01919782  0.00856895       0.160
   0.09953641  0.01919782  0.00856895       0.160
   0.00000000  0.03839565  0.01713791       0.080
   0.04976820  0.03839565  0.01713791       0.160
   0.09953641  0.03839565  0.01713791       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  0.78879356
   0.50000000  0.75000000  0.46258334
   0.00000000  0.50000000  0.43462246
   0.50000000  0.25000000  0.44394275
   0.00000000  0.00000000  0.41598188
   0.50000000  0.75000000  0.42530217
   0.00000000  0.50000000  0.39734129
   0.00000000  0.00000000  0.71423122
   0.50000000  0.25000000  0.74219210
   0.00000000  0.50000000  0.58374713
   0.50000000  0.25000000  0.40666158
   0.00000000  0.00000000  0.37870071
   0.50000000  0.75000000  0.38802100
   0.00000000  0.50000000  0.36006012
   0.50000000  0.25000000  0.66762976
   0.50000000  0.25000000  0.36938041
   0.00000000  0.00000000  0.34141954
   0.00000000  0.50000000  0.73287181
   0.50000000  0.75000000  0.72355152
   0.00000000  0.50000000  0.69559064
   0.00000000  0.00000000  0.45326304
   0.50000000  0.25000000  0.48122392
   0.50000000  0.25000000  0.59306743
   0.00000000  0.00000000  0.56510655
   0.00000000  0.50000000  0.65830947
   0.50000000  0.75000000  0.68627035
   0.50000000  0.75000000  0.57442684
   0.00000000  0.50000000  0.54646597
   0.50000000  0.25000000  0.55578626
   0.00000000  0.00000000  0.52782538
   0.50000000  0.75000000  0.76083268
   0.50000000  0.75000000  0.53714567
   0.00000000  0.00000000  0.67695005
   0.50000000  0.25000000  0.70491093
   0.50000000  0.25000000  0.51850509
   0.00000000  0.00000000  0.49054421
   0.50000000  0.75000000  0.49986450
   0.00000000  0.50000000  0.47190363
   0.00000000  0.00000000  0.60238772
   0.50000000  0.25000000  0.63034859
   0.00000000  0.50000000  0.50918480
   0.50000000  0.75000000  0.35073983
   0.50000000  0.75000000  0.61170801
   0.50000000  0.75000000  0.27617749
   0.00000000  0.50000000  0.24821662
   0.00000000  0.50000000  0.32277895
   0.50000000  0.25000000  0.25753691
   0.00000000  0.00000000  0.22957603
   0.00000000  0.00000000  0.26685720
   0.00000000  0.50000000  0.77015298
   0.50000000  0.75000000  0.79811385
   0.50000000  0.25000000  0.29481808
   0.50000000  0.75000000  0.23889632
   0.50000000  0.75000000  0.64898918
   0.00000000  0.00000000  0.75151239
   0.00000000  0.50000000  0.28549779
   0.50000000  0.75000000  0.31345866
   0.00000000  0.50000000  0.80743414
   0.50000000  0.25000000  0.77947327
   0.50000000  0.25000000  0.22025574
   0.00000000  0.50000000  0.62102830
   0.00000000  0.00000000  0.63966889
   0.50000000  0.25000000  0.33209925
   0.00000000  0.00000000  0.30413837
   0.00000000  0.50000000  0.55605725
   0.00000000  0.00000000  0.57469783
   0.50000000  0.25000000  0.52809637
   0.00000000  0.00000000  0.50013550
   0.50000000  0.25000000  0.60265871
   0.00000000  0.00000000  0.23916732
   0.50000000  0.75000000  0.62129929
   0.50000000  0.25000000  0.71450221
   0.50000000  0.75000000  0.50945579
   0.00000000  0.50000000  0.59333842
   0.00000000  0.00000000  0.68654134
   0.00000000  0.00000000  0.79838484
   0.00000000  0.50000000  0.51877608
   0.00000000  0.50000000  0.77974426
   0.50000000  0.25000000  0.22984702
   0.50000000  0.75000000  0.54673696
   0.00000000  0.00000000  0.64926017
   0.50000000  0.25000000  0.67722105
   0.00000000  0.50000000  0.81702543
   0.00000000  0.00000000  0.53741666
   0.50000000  0.75000000  0.80770514
   0.50000000  0.75000000  0.58401812
   0.50000000  0.25000000  0.56537754
   0.50000000  0.75000000  0.69586163
   0.00000000  0.50000000  0.66790075
   0.50000000  0.75000000  0.24848761
   0.00000000  0.50000000  0.48149491
   0.00000000  0.50000000  0.74246309
   0.00000000  0.50000000  0.63061959
   0.00000000  0.50000000  0.29508907
   0.50000000  0.75000000  0.32304995
   0.00000000  0.00000000  0.72382251
   0.50000000  0.25000000  0.75178338
   0.50000000  0.75000000  0.39761228
   0.00000000  0.50000000  0.36965141
   0.00000000  0.00000000  0.38829199
   0.50000000  0.25000000  0.63993988
   0.00000000  0.00000000  0.35101082
   0.00000000  0.00000000  0.31372965
   0.50000000  0.25000000  0.34169053
   0.50000000  0.75000000  0.77042397
   0.50000000  0.75000000  0.36033111
   0.00000000  0.50000000  0.33237024
   0.50000000  0.25000000  0.37897170
   0.50000000  0.25000000  0.30440936
   0.00000000  0.50000000  0.40693257
   0.50000000  0.75000000  0.43489345
   0.50000000  0.25000000  0.49081520
   0.00000000  0.00000000  0.46285433
   0.00000000  0.50000000  0.25780790
   0.50000000  0.75000000  0.28576878
   0.50000000  0.25000000  0.78906455
   0.50000000  0.75000000  0.47217462
   0.00000000  0.50000000  0.44421374
   0.00000000  0.00000000  0.76110368
   0.00000000  0.50000000  0.70518192
   0.50000000  0.75000000  0.73314280
   0.50000000  0.25000000  0.45353403
   0.00000000  0.00000000  0.42557316
   0.00000000  0.00000000  0.27644848
   0.50000000  0.75000000  0.65858046
   0.00000000  0.00000000  0.61197900
   0.50000000  0.25000000  0.26712819
   0.50000000  0.25000000  0.41625287
   0.00000000  0.50000000  0.72268787
   0.50000000  0.25000000  0.65744582
   0.00000000  0.50000000  0.68540670
   0.50000000  0.75000000  0.67608641
   0.00000000  0.00000000  0.70404728
   0.50000000  0.25000000  0.69472699
   0.50000000  0.75000000  0.71336758
   0.00000000  0.00000000  0.74132845
   0.50000000  0.25000000  0.73200816
   0.00000000  0.50000000  0.75996904
   0.50000000  0.75000000  0.75064875
   0.00000000  0.00000000  0.77860962
   0.50000000  0.25000000  0.76928933
   0.00000000  0.00000000  0.66676612
   0.50000000  0.75000000  0.63880524
   0.50000000  0.75000000  0.48968057
   0.50000000  0.25000000  0.62016466
   0.50000000  0.75000000  0.37783706
   0.00000000  0.50000000  0.38715735
   0.50000000  0.25000000  0.35919648
   0.00000000  0.00000000  0.36851677
   0.50000000  0.75000000  0.34055589
   0.00000000  0.50000000  0.34987618
   0.50000000  0.25000000  0.32191531
   0.00000000  0.00000000  0.33123560
   0.50000000  0.75000000  0.30327472
   0.00000000  0.00000000  0.40579794
   0.00000000  0.50000000  0.31259502
   0.00000000  0.00000000  0.29395443
   0.50000000  0.75000000  0.26599355
   0.00000000  0.50000000  0.27531385
   0.50000000  0.25000000  0.24735297
   0.00000000  0.00000000  0.25667326
   0.50000000  0.75000000  0.22871239
   0.00000000  0.50000000  0.23803268
   0.50000000  0.25000000  0.21007180
   0.00000000  0.00000000  0.21939209
   0.50000000  0.25000000  0.28463414
   0.50000000  0.25000000  0.39647764
   0.00000000  0.50000000  0.42443852
   0.50000000  0.75000000  0.41511823
   0.00000000  0.00000000  0.62948495
   0.50000000  0.75000000  0.60152407
   0.00000000  0.50000000  0.61084436
   0.50000000  0.25000000  0.58288349
   0.00000000  0.00000000  0.59220378
   0.50000000  0.75000000  0.56424290
   0.00000000  0.50000000  0.57356319
   0.50000000  0.25000000  0.54560232
   0.00000000  0.00000000  0.55492261
   0.50000000  0.75000000  0.52696173
   0.00000000  0.50000000  0.53628203
   0.50000000  0.25000000  0.50832115
   0.00000000  0.00000000  0.51764144
   0.00000000  0.50000000  0.79725021
   0.00000000  0.50000000  0.49900086
   0.50000000  0.25000000  0.47103998
   0.00000000  0.00000000  0.48036027
   0.50000000  0.75000000  0.45239940
   0.00000000  0.50000000  0.46171969
   0.50000000  0.25000000  0.43375881
   0.00000000  0.00000000  0.44307911
   0.00000000  0.50000000  0.64812553
   0.50000000  0.75000000  0.78792991
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-36.61857397 82.04000283
   2.00931503-13.66136096 48.11187628
   0.00000000-14.96778064 45.20375115
   2.00931503-18.00492341 46.17312619
   0.00000000-19.31134309 43.26500106
   2.00931503-11.93063787 44.23437610
   0.00000000-13.23705755 41.32625097
   0.00000000-33.15712779 74.28500247
   2.00931503-31.85070811 77.19312761
   0.00000000-21.89067299 60.71375185
   2.00931503-16.27420032 42.29562602
   0.00000000-17.58062000 39.38750088
   2.00931503-10.19991479 40.35687593
   0.00000000-11.50633446 37.44875079
   2.00931503-28.38926193 69.43812725
   2.00931503-14.54347723 38.41812584
   0.00000000-15.84989691 35.51000071
   0.00000000-28.81356534 76.22375256
   2.00931503-25.77642258 75.25437752
   0.00000000-27.08284226 72.34625238
   0.00000000-21.04206617 47.14250124
   2.00931503-19.73564650 50.05062637
   2.00931503-24.92781576 61.68312690
   0.00000000-26.23423544 58.77500177
   0.00000000-25.35211917 68.46875221
   2.00931503-24.04569949 71.37687734
   2.00931503-18.85353022 59.74437681
   0.00000000-20.15994990 56.83625168
   2.00931503-23.19709267 57.80562672
   0.00000000-24.50351235 54.89750159
   2.00931503-27.50714566 79.13187769
   2.00931503-17.12280714 55.86687663
   0.00000000-31.42640470 70.40750230
   2.00931503-30.11998502 73.31562743
   2.00931503-21.46636958 53.92812655
   0.00000000-22.77278926 51.02000141
   2.00931503-15.39208405 51.98937646
   0.00000000-16.69850373 49.08125132
   0.00000000-27.96495853 62.65250194
   2.00931503-26.65853885 65.56062708
   0.00000000-18.42922682 52.95875150
   2.00931503 -8.46919170 36.47937575
   2.00931503-20.58425331 63.62187699
   2.00931503 -5.00774552 28.72437540
   0.00000000 -6.31416520 25.81625026
   0.00000000 -9.77561138 33.57125062
   2.00931503 -9.35130797 26.78562531
   0.00000000-10.65772765 23.87750018
   0.00000000-12.38845074 27.75500035
   0.00000000-30.54428843 80.10125274
   2.00931503-29.23786875 83.00937787
   2.00931503-11.08203106 30.66312549
   2.00931503 -3.27702243 24.84687522
   2.00931503-22.31497640 67.49937716
   0.00000000-34.88785088 78.16250265
   0.00000000 -8.04488829 29.69375044
   2.00931503 -6.73846861 32.60187557
   0.00000000-32.27501152 83.97875291
   2.00931503-33.58143120 81.07062778
   2.00931503 -7.62058488 22.90812513
   0.00000000-23.62139608 64.59125203
   0.00000000-29.69568161 66.53000212
   2.00931503-12.81275414 34.54062566
   0.00000000-14.11917382 31.63250053
   0.00000000-20.60521103 57.83381167
   0.00000000-26.67949657 59.77256176
   2.00931503-21.91163071 54.92568654
   0.00000000-23.21805039 52.01756140
   2.00931503-25.37307689 62.68068689
   0.00000000-11.10298878 24.87506017
   2.00931503-21.02951444 64.61943698
   2.00931503-30.56524615 74.31318742
   2.00931503-15.83734518 52.98693645
   0.00000000-22.33593412 61.71131185
   0.00000000-31.87166583 71.40506229
   0.00000000-37.06383510 83.03756282
   0.00000000-18.87448795 53.95631149
   0.00000000-30.98954956 81.09881273
   2.00931503 -8.06584601 23.90568512
   2.00931503-17.56806827 56.86443663
   0.00000000-30.14094274 67.52756211
   2.00931503-28.83452306 70.43568724
   0.00000000-32.72027265 84.97631291
   0.00000000-24.94877348 55.89506158
   2.00931503-29.68312988 84.00693786
   2.00931503-19.29879135 60.74193680
   2.00931503-23.64235380 58.80318671
   2.00931503-24.49096062 72.37443733
   0.00000000-25.79738030 69.46631220
   2.00931503 -3.72228356 25.84443521
   0.00000000-17.14376486 50.07881132
   0.00000000-29.25882647 77.22131255
   0.00000000-24.06665721 65.58881202
   0.00000000 -8.49014942 30.69131043
   2.00931503 -7.18372974 33.59943557
   0.00000000-33.60238892 75.28256246
   2.00931503-32.29596924 78.19068760
   2.00931503-10.64517591 41.35443592
   0.00000000-11.95159559 38.44631079
   0.00000000-18.02588113 40.38506087
   2.00931503-27.10379998 66.55818707
   0.00000000-16.29515804 36.50756070
   0.00000000-14.56443495 32.63006052
   2.00931503-13.25801527 35.53818565
   2.00931503-27.95240679 80.12943768
   2.00931503 -8.91445283 37.47693574
   0.00000000-10.22087251 34.56881061
   2.00931503-14.98873836 39.41568583
   2.00931503-11.52729219 31.66068548
   0.00000000-13.68231868 42.32381096
   2.00931503-12.37589900 45.23193610
   2.00931503-20.18090762 51.04818636
   0.00000000-21.48732730 48.14006123
   0.00000000 -6.75942633 26.81381026
   2.00931503 -5.45300665 29.72193539
   2.00931503-34.02669233 82.06818777
   2.00931503-14.10662209 49.10943627
   0.00000000-15.41304177 46.20131114
   0.00000000-35.33311201 79.16006264
   0.00000000-27.52810338 73.34381238
   2.00931503-26.22168371 76.25193751
   2.00931503-18.45018454 47.17068618
   0.00000000-19.75660422 44.26256105
   0.00000000-12.83371186 28.75256034
   2.00931503-22.76023753 68.49693715
   0.00000000-28.41021966 63.65006193
   2.00931503 -9.79656910 27.78318530
   2.00931503-16.71946145 43.29318601
   0.00000000-28.34079106 75.16455228
   2.00931503-27.91648765 68.37892697
   0.00000000-26.61006797 71.28705210
   2.00931503-23.57292520 70.31767706
   0.00000000-32.68435350 73.22580219
   2.00931503-29.64721074 72.25642715
   2.00931503-25.30364829 74.19517724
   0.00000000-34.41507659 77.10330237
   2.00931503-31.37793382 76.13392732
   0.00000000-30.07151414 79.04205246
   2.00931503-27.03437138 78.07267741
   0.00000000-36.14579968 80.98080254
   2.00931503-33.10865691 80.01142750
   0.00000000-30.95363041 69.34830201
   2.00931503-21.84220211 66.44017688
   2.00931503-14.91930976 50.93017618
   2.00931503-26.18576456 64.50142679
   2.00931503 -9.72714050 39.29767565
   0.00000000-12.76428327 40.26705069
   2.00931503-14.07070294 37.35892556
   0.00000000-17.10784571 38.32830060
   2.00931503 -7.99641741 35.42017547
   0.00000000-11.03356018 36.38955051
   2.00931503-12.33997986 33.48142538
   0.00000000-15.37712262 34.45080043
   2.00931503 -6.26569432 31.54267529
   0.00000000-18.83856880 42.20580078
   0.00000000 -9.30283709 32.51205034
   0.00000000-13.64639954 30.57330025
   2.00931503 -4.53497123 27.66517512
   0.00000000 -7.57211400 28.63455016
   2.00931503 -8.87853368 25.72642503
   0.00000000-11.91567645 26.69580007
   2.00931503 -2.80424815 23.78767494
   0.00000000 -5.84139091 24.75704998
   2.00931503 -7.14781059 21.84892485
   0.00000000-10.18495336 22.81829990
   2.00931503-10.60925677 29.60392520
   2.00931503-15.80142603 41.23642573
   0.00000000-14.49500635 44.14455087
   2.00931503-11.45786359 43.17517582
   0.00000000-29.22290733 65.47080184
   2.00931503-20.11147903 62.56267671
   0.00000000-23.14862179 63.53205175
   2.00931503-24.45504147 60.62392662
   0.00000000-27.49218424 61.59330166
   2.00931503-18.38075594 58.68517653
   0.00000000-21.41789870 59.65455157
   2.00931503-22.72431838 56.74642644
   0.00000000-25.76146115 57.71580148
   2.00931503-16.65003285 54.80767635
   0.00000000-19.68717562 55.77705140
   2.00931503-20.99359530 52.86892626
   0.00000000-24.03073806 53.83830131
   0.00000000-31.80223723 82.91955263
   0.00000000-17.95645253 51.89955122
   2.00931503-19.26287221 48.99142609
   0.00000000-22.30001498 49.96080113
   2.00931503-13.18858667 47.05267600
   0.00000000-16.22572944 48.02205104
   2.00931503-17.53214912 45.11392591
   0.00000000-20.56929189 46.08330096
   0.00000000-24.87934488 67.40955193
   2.00931503-28.76509446 81.95017759
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  266803
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  266922
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  267192
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  266883
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  266867
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  267143
 k-point   7 :   0.0000 0.4000-0.0000  plane waves:  266816
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:  266669
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  267127

 maximum and minimum number of plane-waves per node :     33457    33283

 maximum number of plane-waves:    267192
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   25   IZMAX=  278
   IXMIN=  -10   IYMIN=  -25   IZMIN= -278


 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   880103. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     160358. kBytes
   fftplans  :      64843. kBytes
   grid      :     117160. kBytes
   one-center:         73. kBytes
   wavefun   :     507669. kBytes
 
     INWAV:  cpu time     41.1596: real time    212.3541
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 51   NGZ =557
  (NGX  = 80   NGY  =216   NGZ  =***)
  gives a total of 539733 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     640.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          710 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.109
 Maximum number of real-space cells10x 4x 1
 Maximum number of reciprocal cells 1x 2x16

    FEWALD:  cpu time      0.0065: real time      0.0065


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




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


    POTLOK:  cpu time      1.0661: real time      1.1208
    SETDIJ:  cpu time      0.0129: real time      0.0132
     EDDAV:  cpu time    484.5747: real time    490.0881
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      8.4060: real time      8.4776
    MIXING:  cpu time      0.0844: real time      0.0858
    --------------------------------------------
      LOOP:  cpu time    494.1469: real time    499.7883

 eigenvalue-minimisations  :  8956
 total energy-change (2. order) :-0.1394962E+04  (-0.4503179E+02)
 number of electron     640.0000016 magnetization 
 augmentation part       21.7817802 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.002670      0.005981 electrons x Angstroem
 Tr[quadrupol]     -7677.305115

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction         -0.192706 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66214E+01    rms(broyden)= 0.66214E+01
  rms(prec ) = 0.66417E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       418.61693633
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1254640.15168081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2167.53370125
  PAW double counting   =     20197.68354739   -20310.91667920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8739.16162403
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1394.96193700 eV

  energy without entropy =    -1394.96193700  energy(sigma->0) =    -1394.96193700


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




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


    POTLOK:  cpu time      1.1003: real time      1.1069
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time    473.1317: real time    477.0994
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      8.3336: real time      8.3953
    MIXING:  cpu time      0.0859: real time      0.0862
    --------------------------------------------
      LOOP:  cpu time    482.6687: real time    486.7050

 eigenvalue-minimisations  :  8644
 total energy-change (2. order) : 0.1010565E+03  (-0.1757984E+02)
 number of electron     640.0000010 magnetization 
 augmentation part       19.9106565 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.283317     -0.634741 electrons x Angstroem
 Tr[quadrupol]     -7680.762781

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.011707 eV
 added-field ion interaction         20.449920 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36596E+01    rms(broyden)= 0.36596E+01
  rms(prec ) = 0.36695E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5166
  1.5166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       439.24785678
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1255653.48621371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2233.53613265
  PAW double counting   =     32074.37149956   -32199.99284489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7699.01571472
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1293.90542226 eV

  energy without entropy =    -1293.90542226  energy(sigma->0) =    -1293.90542226


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




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


    POTLOK:  cpu time      1.0974: real time      1.1048
    SETDIJ:  cpu time      0.0223: real time      0.0224
     EDDAV:  cpu time    493.5062: real time    497.7026
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      8.5709: real time      8.6391
    MIXING:  cpu time      0.0878: real time      0.0880
    --------------------------------------------
      LOOP:  cpu time    503.2870: real time    507.5595

 eigenvalue-minimisations  :  9124
 total energy-change (2. order) : 0.1830339E+02  (-0.1092355E+02)
 number of electron     640.0000011 magnetization 
 augmentation part       19.2476691 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.621369     -1.392111 electrons x Angstroem
 Tr[quadrupol]     -7681.654131

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056311 eV
 added-field ion interaction         44.850714 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24781E+01    rms(broyden)= 0.24781E+01
  rms(prec ) = 0.26441E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1682
  1.6685  0.6678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       463.60404678
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256230.68157882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2274.02284268
  PAW double counting   =     46430.50393215   -46563.90027898
  entropy T*S    EENTRO =        -0.14371876
  eigenvalues    EBANDS =     -7160.44114250
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1275.60203538 eV

  energy without entropy =    -1275.45831662  energy(sigma->0) =    -1275.53017600


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




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


    POTLOK:  cpu time      1.0918: real time      1.0978
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time    513.5803: real time    517.8319
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      8.3230: real time      8.3897
    MIXING:  cpu time      0.0851: real time      0.0854
    --------------------------------------------
      LOOP:  cpu time    523.0977: real time    527.4225

 eigenvalue-minimisations  :  9656
 total energy-change (2. order) :-0.8548296E+01  (-0.2508426E+02)
 number of electron     640.0000011 magnetization 
 augmentation part       19.2650607 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.126956      0.284431 electrons x Angstroem
 Tr[quadrupol]     -7680.884762

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002351 eV
 added-field ion interaction         -9.163745 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13275E+01    rms(broyden)= 0.13275E+01
  rms(prec ) = 0.13441E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1221
  1.9813  0.9181  0.4668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       409.64354783
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256277.83015938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2276.34831340
  PAW double counting   =     50219.76500718   -50353.75408059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7069.75682205
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1284.15033155 eV

  energy without entropy =    -1284.15033155  energy(sigma->0) =    -1284.15033155


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




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


    POTLOK:  cpu time      1.0870: real time      1.0943
    SETDIJ:  cpu time      0.0153: real time      0.0155
     EDDAV:  cpu time    504.9305: real time    509.2109
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      8.3317: real time      8.3877
    MIXING:  cpu time      0.0878: real time      0.0881
    --------------------------------------------
      LOOP:  cpu time    514.4539: real time    518.7982

 eigenvalue-minimisations  :  9400
 total energy-change (2. order) : 0.2616055E+01  (-0.7166478E+00)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9239337 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.060014      0.134454 electrons x Angstroem
 Tr[quadrupol]     -7682.675148

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000525 eV
 added-field ion interaction         -4.331813 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67679E+00    rms(broyden)= 0.67679E+00
  rms(prec ) = 0.70406E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1851
  2.1347  1.3782  0.6138  0.6138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       414.47730463
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256350.07206244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.66346710
  PAW double counting   =     55039.57861338   -55174.15851412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7004.45694688
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1281.53427626 eV

  energy without entropy =    -1281.53427626  energy(sigma->0) =    -1281.53427626


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




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


    POTLOK:  cpu time      1.0922: real time      1.0975
    SETDIJ:  cpu time      0.0152: real time      0.0152
     EDDAV:  cpu time    579.1631: real time    584.1081
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      8.3872: real time      8.4444
    MIXING:  cpu time      0.0894: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time    588.7487: real time    593.7566

 eigenvalue-minimisations  : 11240
 total energy-change (2. order) : 0.2191425E+01  (-0.2149246E+00)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9195451 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.052699     -0.118067 electrons x Angstroem
 Tr[quadrupol]     -7684.295268

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000405 eV
 added-field ion interaction          3.803843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34133E+00    rms(broyden)= 0.34133E+00
  rms(prec ) = 0.38889E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2202
  2.2431  1.6349  0.8366  0.8366  0.5500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       422.61308120
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256334.58750849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2280.81368749
  PAW double counting   =     57182.12982804   -57315.96379493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7025.78200685
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1279.34285146 eV

  energy without entropy =    -1279.34285146  energy(sigma->0) =    -1279.34285146


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




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


    POTLOK:  cpu time      1.1027: real time      1.1084
    SETDIJ:  cpu time      0.0144: real time      0.0144
     EDDAV:  cpu time    600.1652: real time    605.1144
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      8.3792: real time      8.4443
    MIXING:  cpu time      0.0867: real time      0.0870
    --------------------------------------------
      LOOP:  cpu time    609.7499: real time    614.7703

 eigenvalue-minimisations  : 11712
 total energy-change (2. order) : 0.2504787E+01  (-0.8012573E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9079062 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.242753     -0.543861 electrons x Angstroem
 Tr[quadrupol]     -7686.318829

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.008594 eV
 added-field ion interaction         17.521998 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22668E+00    rms(broyden)= 0.22668E+00
  rms(prec ) = 0.28972E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2132
  2.2251  1.6903  1.0727  1.0727  0.6091  0.6091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       436.32304644
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256334.44441451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2280.54852732
  PAW double counting   =     57827.56411943   -57961.02289999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7037.24030548
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1276.83806472 eV

  energy without entropy =    -1276.83806472  energy(sigma->0) =    -1276.83806472


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




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


    POTLOK:  cpu time      1.1048: real time      1.1107
    SETDIJ:  cpu time      0.0131: real time      0.0132
     EDDAV:  cpu time    510.9750: real time    515.2662
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      8.4058: real time      8.4655
    MIXING:  cpu time      0.0877: real time      0.0880
    --------------------------------------------
      LOOP:  cpu time    520.5883: real time    524.9454

 eigenvalue-minimisations  :  9596
 total energy-change (2. order) : 0.1746536E+01  (-0.9866209E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9020309 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.403009     -0.902899 electrons x Angstroem
 Tr[quadrupol]     -7687.871876

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.023688 eV
 added-field ion interaction         29.089374 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18929E+00    rms(broyden)= 0.18929E+00
  rms(prec ) = 0.25831E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1122
  2.2593  1.3851  1.1813  1.1813  0.6284  0.6284  0.5220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       447.87533001
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256340.98419045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2280.67387152
  PAW double counting   =     57840.22543359   -57973.60267163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7040.71316406
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1275.09152895 eV

  energy without entropy =    -1275.09152895  energy(sigma->0) =    -1275.09152895


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




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


    POTLOK:  cpu time      1.1029: real time      1.1091
    SETDIJ:  cpu time      0.0161: real time      0.0161
     EDDAV:  cpu time    484.4529: real time    488.5055
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      8.3101: real time      8.3731
    MIXING:  cpu time      0.0894: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time    493.9731: real time    498.0952

 eigenvalue-minimisations  :  8968
 total energy-change (2. order) : 0.5661126E+00  (-0.6219876E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9092766 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.461849     -1.034724 electrons x Angstroem
 Tr[quadrupol]     -7688.424756

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.031109 eV
 added-field ion interaction         33.336495 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18004E+00    rms(broyden)= 0.18004E+00
  rms(prec ) = 0.24992E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9780
  2.2557  1.3897  1.1613  1.1613  0.6035  0.6035  0.4629  0.1860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       452.11502896
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256346.67467820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2280.93147580
  PAW double counting   =     57829.25276748   -57962.64283545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7038.94103700
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1274.52541635 eV

  energy without entropy =    -1274.52541635  energy(sigma->0) =    -1274.52541635


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




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


    POTLOK:  cpu time      1.1062: real time      1.1119
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time    495.5884: real time    499.7718
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      8.4716: real time      8.5268
    MIXING:  cpu time      0.0906: real time      0.0909
    --------------------------------------------
      LOOP:  cpu time    505.2711: real time    509.5158

 eigenvalue-minimisations  :  9216
 total energy-change (2. order) :-0.1483383E-01  (-0.9195354E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9150844 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.461291     -1.033473 electrons x Angstroem
 Tr[quadrupol]     -7688.419867

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.031034 eV
 added-field ion interaction         33.296204 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17731E+00    rms(broyden)= 0.17731E+00
  rms(prec ) = 0.24791E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8717
  2.2845  1.3953  1.0987  1.0987  0.5771  0.5771  0.3351  0.3351  0.1438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       452.07481312
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256346.58707152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2280.92706616
  PAW double counting   =     57829.81452690   -57963.20386067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7038.99958625
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1274.54025018 eV

  energy without entropy =    -1274.54025018  energy(sigma->0) =    -1274.54025018


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




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


    POTLOK:  cpu time      1.1075: real time      1.1139
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time    504.3421: real time    508.9018
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      8.3738: real time      8.4341
    MIXING:  cpu time      0.0922: real time      0.0926
    --------------------------------------------
      LOOP:  cpu time    513.9294: real time    518.5561

 eigenvalue-minimisations  :  9480
 total energy-change (2. order) :-0.1403262E+00  (-0.2259163E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9039012 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.448097     -1.003914 electrons x Angstroem
 Tr[quadrupol]     -7688.293049

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.029284 eV
 added-field ion interaction         32.343871 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18473E+00    rms(broyden)= 0.18473E+00
  rms(prec ) = 0.25319E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9859
  2.3011  0.8260  1.4972  1.4972  0.8802  0.7535  0.7535  0.5984  0.5984  0.1533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       451.12423026
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256348.02473578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.05283508
  PAW double counting   =     57881.70532403   -58015.04579662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7036.92629541
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1274.68057637 eV

  energy without entropy =    -1274.68057637  energy(sigma->0) =    -1274.68057637


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




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


    POTLOK:  cpu time      1.1057: real time      1.1116
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time    492.4668: real time    496.5832
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      8.4006: real time      8.4554
    MIXING:  cpu time      0.0902: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time    502.0775: real time    506.2549

 eigenvalue-minimisations  :  9168
 total energy-change (2. order) : 0.2774208E+00  (-0.8760079E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9035021 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.474989     -1.064163 electrons x Angstroem
 Tr[quadrupol]     -7688.504876

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.032905 eV
 added-field ion interaction         34.284944 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18807E+00    rms(broyden)= 0.18807E+00
  rms(prec ) = 0.25542E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1672
  2.5834  2.3117  1.4327  1.4327  1.0946  1.0946  0.9490  0.6159  0.6159  0.5552
  0.1540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       453.06168285
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256347.59399030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.00279673
  PAW double counting   =     57883.65057197   -58017.07978573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7038.87829316
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1274.40315557 eV

  energy without entropy =    -1274.40315557  energy(sigma->0) =    -1274.40315557


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




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


    POTLOK:  cpu time      1.1046: real time      1.1102
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time    541.6921: real time    546.2929
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      8.3614: real time      8.4292
    MIXING:  cpu time      0.0898: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time    551.2624: real time    555.9370

 eigenvalue-minimisations  : 10288
 total energy-change (2. order) :-0.5940180E+00  (-0.6800573E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9699084 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.442881     -0.992228 electrons x Angstroem
 Tr[quadrupol]     -7688.013784

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.028607 eV
 added-field ion interaction         31.967377 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39699E+00    rms(broyden)= 0.39699E+00
  rms(prec ) = 0.43456E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0596
  2.2977  1.0817  1.0817  1.6255  1.6255  1.1810  0.9346  0.9346  0.5672  0.6159
  0.6159  0.1539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       450.74841407
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256323.10283719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.65054157
  PAW double counting   =     57939.33277954   -58073.34811598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7059.71181767
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1274.99717359 eV

  energy without entropy =    -1274.99717359  energy(sigma->0) =    -1274.99717359


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




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


    POTLOK:  cpu time      1.1064: real time      1.1123
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time    496.0573: real time    500.2689
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      8.3891: real time      8.4590
    MIXING:  cpu time      0.0914: real time      0.0918
    --------------------------------------------
      LOOP:  cpu time    505.6583: real time    509.9459

 eigenvalue-minimisations  :  9200
 total energy-change (2. order) : 0.9652883E+00  (-0.1094264E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9533505 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.523780     -1.173474 electrons x Angstroem
 Tr[quadrupol]     -7688.837120

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.040012 eV
 added-field ion interaction         37.806709 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33156E+00    rms(broyden)= 0.33156E+00
  rms(prec ) = 0.37460E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0567
  1.3968  1.3968  2.2875  1.6088  1.5509  1.5509  0.8785  0.8785  0.6095  0.6095
  0.5617  0.2537  0.1538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       456.57634058
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256333.66547965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2280.13370716
  PAW double counting   =     57912.07147576   -58045.85408319
  entropy T*S    EENTRO =        -0.00000028
  eigenvalues    EBANDS =     -7054.72770776
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1274.03188530 eV

  energy without entropy =    -1274.03188502  energy(sigma->0) =    -1274.03188516


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




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


    POTLOK:  cpu time      1.1003: real time      1.1074
    SETDIJ:  cpu time      0.0149: real time      0.0150
     EDDAV:  cpu time    557.1227: real time    562.2449
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.6275: real time      8.6853
    MIXING:  cpu time      0.0949: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time    566.9628: real time    572.1502

 eigenvalue-minimisations  : 10616
 total energy-change (2. order) :-0.1445096E+02  (-0.1653528E+00)
 number of electron     640.0000010 magnetization 
 augmentation part       18.5989869 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.811500     -1.818078 electrons x Angstroem
 Tr[quadrupol]     -7691.806380

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096043 eV
 added-field ion interaction         58.574407 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38502E+01    rms(broyden)= 0.38502E+01
  rms(prec ) = 0.50147E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9829
  1.4056  1.4056  2.2730  1.6814  1.5257  1.5257  0.8772  0.8772  0.6096  0.6096
  0.5622  0.2510  0.1538  0.0032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.28800755
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256377.41100297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2282.21653137
  PAW double counting   =     57842.07825110   -57974.93742276
  entropy T*S    EENTRO =        -0.21647202
  eigenvalues    EBANDS =     -7048.93459818
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1288.48284384 eV

  energy without entropy =    -1288.26637182  energy(sigma->0) =    -1288.37460783


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




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


    POTLOK:  cpu time      1.1042: real time      1.1099
    SETDIJ:  cpu time      0.0137: real time      0.0138
     EDDAV:  cpu time    470.2897: real time    474.1299
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.6699: real time      8.7271
    MIXING:  cpu time      0.0927: real time      0.0931
    --------------------------------------------
      LOOP:  cpu time    480.1727: real time    484.0763

 eigenvalue-minimisations  :  8648
 total energy-change (2. order) : 0.2101525E+01  (-0.1868209E+00)
 number of electron     640.0000011 magnetization 
 augmentation part       18.6031070 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.808099     -1.810459 electrons x Angstroem
 Tr[quadrupol]     -7691.970076

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095240 eV
 added-field ion interaction         58.328923 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37057E+01    rms(broyden)= 0.37057E+01
  rms(prec ) = 0.48348E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9210
  1.4072  1.4072  2.2548  1.6554  1.5538  1.5538  0.8676  0.8676  0.6110  0.6110
  0.5655  0.2619  0.1538  0.0218  0.0218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.04332607
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256376.74051566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2282.10265324
  PAW double counting   =     57808.63250808   -57941.40859606
  entropy T*S    EENTRO =        -0.26668818
  eigenvalues    EBANDS =     -7047.17786838
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1286.38131881 eV

  energy without entropy =    -1286.11463063  energy(sigma->0) =    -1286.24797472


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




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


    POTLOK:  cpu time      1.1086: real time      1.1139
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time    534.1310: real time    538.5600
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      8.6668: real time      8.7346
    MIXING:  cpu time      0.0925: real time      0.0935
    --------------------------------------------
      LOOP:  cpu time    544.0136: real time    548.5167

 eigenvalue-minimisations  : 10072
 total energy-change (2. order) : 0.1745699E+01  (-0.7621567E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.5911750 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.799773     -1.791805 electrons x Angstroem
 Tr[quadrupol]     -7692.020992

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.093287 eV
 added-field ion interaction         57.727958 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34394E+01    rms(broyden)= 0.34394E+01
  rms(prec ) = 0.44695E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8652
  2.2531  1.4074  1.4074  1.6651  1.5486  1.5486  0.8693  0.8693  0.6107  0.6107
  0.5656  0.2588  0.1538  0.0220  0.0264  0.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       476.44431408
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256377.74843801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2282.11569764
  PAW double counting   =     57792.98833596   -57925.77641388
  entropy T*S    EENTRO =        -0.25494553
  eigenvalues    EBANDS =     -7043.83803254
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1284.63562019 eV

  energy without entropy =    -1284.38067467  energy(sigma->0) =    -1284.50814743


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




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


    POTLOK:  cpu time      1.1054: real time      1.1113
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time    478.3588: real time    482.3848
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.6817: real time      8.7490
    MIXING:  cpu time      0.0992: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time    488.2608: real time    492.3603

 eigenvalue-minimisations  :  8848
 total energy-change (2. order) :-0.3718143E+00  (-0.8418325E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.5887548 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.801501     -1.795677 electrons x Angstroem
 Tr[quadrupol]     -7692.076074

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.093691 eV
 added-field ion interaction         57.852691 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34732E+01    rms(broyden)= 0.34732E+01
  rms(prec ) = 0.45148E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8256
  1.4068  1.4068  2.2494  1.6596  1.5554  1.5554  0.8694  0.8694  0.6113  0.6113
  0.5663  0.2602  0.1538  0.0793  0.0793  0.0505  0.0505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       476.56864289
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256378.02700619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2282.11227967
  PAW double counting   =     57793.90618383   -57926.69781745
  entropy T*S    EENTRO =        -0.25578196
  eigenvalues    EBANDS =     -7044.04779736
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1285.00743451 eV

  energy without entropy =    -1284.75165255  energy(sigma->0) =    -1284.87954353


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




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


    POTLOK:  cpu time      1.1066: real time      1.1128
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time    497.6709: real time    501.8021
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.6423: real time      8.7065
    MIXING:  cpu time      0.0976: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time    507.5315: real time    511.7335

 eigenvalue-minimisations  :  9280
 total energy-change (2. order) : 0.1500916E+00  (-0.6170577E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.5905537 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.801654     -1.796020 electrons x Angstroem
 Tr[quadrupol]     -7692.070182

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.093727 eV
 added-field ion interaction         57.863748 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34662E+01    rms(broyden)= 0.34662E+01
  rms(prec ) = 0.44974E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.2405  1.4113  1.4113  1.7184  1.5376  1.5376  0.8738  0.8738  0.6103  0.6103
  0.5651  0.2568  0.1538  0.1076  0.1076  0.0640  0.0640  0.0413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       476.57966440
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256377.27011730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2282.06357160
  PAW double counting   =     57792.24481311   -57925.05020766
  entropy T*S    EENTRO =        -0.24851547
  eigenvalues    EBANDS =     -7044.61041368
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1284.85734292 eV

  energy without entropy =    -1284.60882745  energy(sigma->0) =    -1284.73308519


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




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


    POTLOK:  cpu time      1.1056: real time      1.1111
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time    548.0791: real time    552.5959
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      8.6453: real time      8.7027
    MIXING:  cpu time      0.1011: real time      0.1015
    --------------------------------------------
      LOOP:  cpu time    557.9451: real time    562.5253

 eigenvalue-minimisations  : 10432
 total energy-change (2. order) : 0.8507020E+00  (-0.6933420E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.6014084 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.795349     -1.781895 electrons x Angstroem
 Tr[quadrupol]     -7692.009207

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.092258 eV
 added-field ion interaction         57.408666 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33612E+01    rms(broyden)= 0.33612E+01
  rms(prec ) = 0.43165E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7644
  2.1925  1.4316  1.4316  1.7662  1.5543  1.5543  0.8542  0.8542  0.6122  0.6122
  0.5713  0.3016  0.1741  0.1741  0.1539  0.0955  0.0955  0.0470  0.0470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       476.12605051
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256377.25737389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2282.07650540
  PAW double counting   =     57793.00979381   -57925.82294517
  entropy T*S    EENTRO =        -0.22533631
  eigenvalues    EBANDS =     -7043.34719738
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1284.00664095 eV

  energy without entropy =    -1283.78130464  energy(sigma->0) =    -1283.89397280


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




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


    POTLOK:  cpu time      1.1067: real time      1.1122
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time    607.8734: real time    612.8928
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.6814: real time      8.7441
    MIXING:  cpu time      0.1026: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time    617.7795: real time    622.8676

 eigenvalue-minimisations  : 11740
 total energy-change (2. order) : 0.4054043E+01  (-0.3723198E+00)
 number of electron     640.0000010 magnetization 
 augmentation part       18.6394472 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.769040     -1.722953 electrons x Angstroem
 Tr[quadrupol]     -7692.045779

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.086256 eV
 added-field ion interaction         55.509679 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27909E+01    rms(broyden)= 0.27909E+01
  rms(prec ) = 0.34677E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7334
  2.1861  1.4351  1.4351  1.7737  1.5580  1.5580  0.8517  0.8517  0.6132  0.6132
  0.5706  0.3057  0.2057  0.2057  0.1539  0.1004  0.1004  0.0537  0.0537  0.0424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       474.23306648
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256377.44834218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2282.00652173
  PAW double counting   =     57755.19094227   -57887.97370756
  entropy T*S    EENTRO =        -0.19610554
  eigenvalues    EBANDS =     -7037.19883539
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1279.95259812 eV

  energy without entropy =    -1279.75649258  energy(sigma->0) =    -1279.85454535


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




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


    POTLOK:  cpu time      1.1121: real time      1.1185
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time    483.5171: real time    487.5017
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      8.6294: real time      8.6995
    MIXING:  cpu time      0.1050: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time    493.3788: real time    497.4406

 eigenvalue-minimisations  :  8880
 total energy-change (2. order) :-0.9197577E-01  (-0.4381318E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.6336627 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.773048     -1.731931 electrons x Angstroem
 Tr[quadrupol]     -7691.987902

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.087157 eV
 added-field ion interaction         55.798941 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28332E+01    rms(broyden)= 0.28332E+01
  rms(prec ) = 0.35478E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7194
  1.4498  1.4498  2.0880  1.9131  1.5482  1.5482  0.8375  0.8375  0.6136  0.6136
  0.5757  0.3029  0.3029  0.3081  0.1539  0.1223  0.1223  0.1119  0.1119  0.0477
  0.0477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       474.52142709
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256375.77647422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.94381522
  PAW double counting   =     57747.42746917   -57880.20227097
  entropy T*S    EENTRO =        -0.18180132
  eigenvalues    EBANDS =     -7039.21060093
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1280.04457390 eV

  energy without entropy =    -1279.86277258  energy(sigma->0) =    -1279.95367324


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




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


    POTLOK:  cpu time      1.1025: real time      1.1095
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time    542.5977: real time    547.1506
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.6164: real time      8.6776
    MIXING:  cpu time      0.1068: real time      0.1072
    --------------------------------------------
      LOOP:  cpu time    552.4398: real time    557.0615

 eigenvalue-minimisations  : 10332
 total energy-change (2. order) : 0.2225455E+01  (-0.1717397E+00)
 number of electron     640.0000010 magnetization 
 augmentation part       18.6579594 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.753707     -1.688601 electrons x Angstroem
 Tr[quadrupol]     -7691.805469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082851 eV
 added-field ion interaction         54.402949 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23279E+01    rms(broyden)= 0.23279E+01
  rms(prec ) = 0.28314E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6962
  1.4485  1.4485  2.0966  1.9056  1.5483  1.5483  0.8386  0.8386  0.6119  0.6119
  0.5752  0.3580  0.3580  0.3095  0.1539  0.1322  0.1322  0.1279  0.1279  0.0478
  0.0478  0.0496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.12974153
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256375.27170710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.96092206
  PAW double counting   =     57717.35828021   -57850.05042309
  entropy T*S    EENTRO =        -0.21325779
  eigenvalues    EBANDS =     -7036.16653631
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1277.81911842 eV

  energy without entropy =    -1277.60586063  energy(sigma->0) =    -1277.71248953


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




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


    POTLOK:  cpu time      1.1038: real time      1.1098
    SETDIJ:  cpu time      0.0141: real time      0.0142
     EDDAV:  cpu time    462.4399: real time    466.2779
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.5756: real time      8.6358
    MIXING:  cpu time      0.1087: real time      0.1095
    --------------------------------------------
      LOOP:  cpu time    472.2444: real time    476.1495

 eigenvalue-minimisations  :  8420
 total energy-change (2. order) : 0.8619785E+00  (-0.2248922E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.6674357 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.746795     -1.673114 electrons x Angstroem
 Tr[quadrupol]     -7691.710839

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081338 eV
 added-field ion interaction         53.903999 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21648E+01    rms(broyden)= 0.21648E+01
  rms(prec ) = 0.26042E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6663
  1.4485  1.4485  2.0969  1.9051  1.5483  1.5483  0.8385  0.8385  0.6119  0.6119
  0.5752  0.3574  0.3574  0.3095  0.1539  0.1321  0.1321  0.1286  0.1286  0.0059
  0.0479  0.0479  0.0515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       472.63230435
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256374.32881934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.93420119
  PAW double counting   =     57713.65750702   -57846.33933132
  entropy T*S    EENTRO =        -0.18882110
  eigenvalues    EBANDS =     -7035.75804278
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1276.95713991 eV

  energy without entropy =    -1276.76831880  energy(sigma->0) =    -1276.86272936


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




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


    POTLOK:  cpu time      1.1033: real time      1.1116
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time    472.9658: real time    476.8759
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.5927: real time      8.6504
    MIXING:  cpu time      0.1105: real time      0.1110
    --------------------------------------------
      LOOP:  cpu time    482.7864: real time    486.7630

 eigenvalue-minimisations  :  8720
 total energy-change (2. order) :-0.2278838E-02  (-0.1143397E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.6671836 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.746821     -1.673172 electrons x Angstroem
 Tr[quadrupol]     -7691.711458

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081344 eV
 added-field ion interaction         53.905861 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21647E+01    rms(broyden)= 0.21647E+01
  rms(prec ) = 0.26043E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6451
  2.1450  1.4479  1.4479  1.8309  1.5547  1.5547  0.8469  0.8469  0.6107  0.6107
  0.5741  0.3628  0.3628  0.3176  0.1539  0.1302  0.1302  0.1216  0.1216  0.0769
  0.0769  0.0620  0.0479  0.0479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       472.63416075
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256374.32678883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.93380779
  PAW double counting   =     57713.65109410   -57846.33292627
  entropy T*S    EENTRO =        -0.18897620
  eigenvalues    EBANDS =     -7035.76365215
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1276.95941875 eV

  energy without entropy =    -1276.77044254  energy(sigma->0) =    -1276.86493064


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




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


    POTLOK:  cpu time      1.1037: real time      1.1092
    SETDIJ:  cpu time      0.0152: real time      0.0153
     EDDAV:  cpu time    519.0568: real time    523.4432
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.6065: real time      8.6669
    MIXING:  cpu time      0.1147: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time    528.8994: real time    533.3522

 eigenvalue-minimisations  :  9772
 total energy-change (2. order) :-0.1031867E+00  (-0.2329085E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.6652882 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.748297     -1.676480 electrons x Angstroem
 Tr[quadrupol]     -7691.705962

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081666 eV
 added-field ion interaction         54.012448 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21844E+01    rms(broyden)= 0.21844E+01
  rms(prec ) = 0.26386E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6306
  2.1431  1.4496  1.4496  1.8436  1.5536  1.5536  0.8484  0.8484  0.6098  0.6098
  0.5725  0.3586  0.3586  0.3231  0.2012  0.1539  0.1387  0.1387  0.1280  0.1280
  0.0920  0.0920  0.0753  0.0479  0.0479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       472.74042620
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256374.05849838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.92357911
  PAW double counting   =     57715.59299516   -57848.28987933
  entropy T*S    EENTRO =        -0.19763525
  eigenvalues    EBANDS =     -7036.20745501
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1277.06260544 eV

  energy without entropy =    -1276.86497019  energy(sigma->0) =    -1276.96378781


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




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


    POTLOK:  cpu time      1.1053: real time      1.1109
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time    486.5297: real time    490.6899
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      8.6011: real time      8.6583
    MIXING:  cpu time      0.1198: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time    496.3720: real time    500.5954

 eigenvalue-minimisations  :  9080
 total energy-change (2. order) :-0.9848409E-01  (-0.1890525E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.6634145 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.749745     -1.679724 electrons x Angstroem
 Tr[quadrupol]     -7691.748173

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081982 eV
 added-field ion interaction         54.116950 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22032E+01    rms(broyden)= 0.22032E+01
  rms(prec ) = 0.26717E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6134
  2.1399  1.8478  1.4488  1.4488  1.5543  1.5543  0.8481  0.8481  0.6099  0.6099
  0.5725  0.3235  0.3235  0.3214  0.2193  0.2193  0.1539  0.1333  0.1333  0.1435
  0.1435  0.0886  0.0886  0.0796  0.0479  0.0479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       472.84461125
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256374.24286656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.91930722
  PAW double counting   =     57717.04875587   -57849.74086797
  entropy T*S    EENTRO =        -0.20289544
  eigenvalues    EBANDS =     -7036.22099597
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1277.16108953 eV

  energy without entropy =    -1276.95819408  energy(sigma->0) =    -1277.05964181


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




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


    POTLOK:  cpu time      1.1042: real time      1.1105
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time    435.7423: real time    439.5072
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.5883: real time      8.6505
    MIXING:  cpu time      0.1192: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time    445.5694: real time    449.4034

 eigenvalue-minimisations  :  7824
 total energy-change (2. order) :-0.2142952E-01  (-0.1259870E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.6630929 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.750075     -1.680462 electrons x Angstroem
 Tr[quadrupol]     -7691.745927

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082054 eV
 added-field ion interaction         54.140733 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22081E+01    rms(broyden)= 0.22081E+01
  rms(prec ) = 0.26799E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6340
  1.9963  1.9963  1.4310  1.4310  1.5621  1.5621  0.6739  0.6739  0.8323  0.8323
  0.6131  0.6131  0.5778  0.3405  0.3405  0.3207  0.1882  0.1882  0.1340  0.1340
  0.1538  0.1618  0.0902  0.0902  0.0834  0.0479  0.0479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       472.86832267
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256374.20577813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.91894730
  PAW double counting   =     57716.47900529   -57849.17137731
  entropy T*S    EENTRO =        -0.20437406
  eigenvalues    EBANDS =     -7036.30112686
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1277.18251905 eV

  energy without entropy =    -1276.97814498  energy(sigma->0) =    -1277.08033201


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




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


    POTLOK:  cpu time      1.1060: real time      1.1123
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time    478.7840: real time    482.8202
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.5576: real time      8.6183
    MIXING:  cpu time      0.1205: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time    488.5830: real time    492.6867

 eigenvalue-minimisations  :  8888
 total energy-change (2. order) : 0.1906530E+01  (-0.1223738E+00)
 number of electron     640.0000010 magnetization 
 augmentation part       18.6897288 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.732097     -1.640184 electrons x Angstroem
 Tr[quadrupol]     -7691.224116

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.078168 eV
 added-field ion interaction         52.843060 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18136E+01    rms(broyden)= 0.18136E+01
  rms(prec ) = 0.21514E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6361
  2.0326  2.0326  1.4175  1.4175  1.5627  1.5627  0.8461  0.8461  0.8309  0.8309
  0.6132  0.6132  0.5752  0.4040  0.4040  0.3329  0.1939  0.1939  0.1335  0.1335
  0.1539  0.1609  0.1609  0.0904  0.0904  0.0829  0.0479  0.0479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       471.57453558
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256368.23648682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.74204877
  PAW double counting   =     57667.26649621   -57799.99077939
  entropy T*S    EENTRO =        -0.13389922
  eigenvalues    EBANDS =     -7038.93176584
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1275.27598864 eV

  energy without entropy =    -1275.14208941  energy(sigma->0) =    -1275.20903902


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




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


    POTLOK:  cpu time      1.1028: real time      1.1088
    SETDIJ:  cpu time      0.0153: real time      0.0153
     EDDAV:  cpu time    468.7618: real time    472.7286
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.6256: real time      8.6929
    MIXING:  cpu time      0.1262: real time      0.1268
    --------------------------------------------
      LOOP:  cpu time    478.6341: real time    482.6748

 eigenvalue-minimisations  :  8608
 total energy-change (2. order) : 0.8353806E-01  (-0.8286584E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.6800040 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.740390     -1.658765 electrons x Angstroem
 Tr[quadrupol]     -7690.990260

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.079949 eV
 added-field ion interaction         53.441703 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16556E+01    rms(broyden)= 0.16556E+01
  rms(prec ) = 0.20404E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6225
  2.0359  2.0359  1.4138  1.4138  1.5667  1.5667  0.8828  0.8828  0.8211  0.8211
  0.6145  0.6145  0.5811  0.4007  0.4007  0.3331  0.1908  0.1908  0.1750  0.1750
  0.1331  0.1331  0.1538  0.1566  0.0902  0.0902  0.0831  0.0479  0.0479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       472.17139787
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256363.65062984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.59221438
  PAW double counting   =     57642.51808836   -57775.26258114
  entropy T*S    EENTRO =        -0.18500157
  eigenvalues    EBANDS =     -7043.80980071
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1275.19245058 eV

  energy without entropy =    -1275.00744901  energy(sigma->0) =    -1275.09994979


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




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


    POTLOK:  cpu time      1.1041: real time      1.1102
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time    490.2252: real time    494.5053
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.5810: real time      8.6445
    MIXING:  cpu time      0.1305: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time    500.0570: real time    504.4076

 eigenvalue-minimisations  :  9052
 total energy-change (2. order) : 0.1630856E+00  (-0.1267152E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.6878744 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.738354     -1.654204 electrons x Angstroem
 Tr[quadrupol]     -7690.921671

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.079510 eV
 added-field ion interaction         53.294747 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16469E+01    rms(broyden)= 0.16469E+01
  rms(prec ) = 0.20118E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6475
  1.9891  1.9891  1.6273  1.6273  1.4300  1.4300  1.1224  1.1224  0.8088  0.8088
  0.6191  0.6191  0.5901  0.5109  0.5109  0.3475  0.3475  0.2904  0.2904  0.2016
  0.2016  0.1333  0.1333  0.1538  0.1607  0.0903  0.0903  0.0830  0.0479  0.0479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       472.02488102
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256363.40070688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.60170703
  PAW double counting   =     57638.21514118   -57770.95405894
  entropy T*S    EENTRO =        -0.17565871
  eigenvalues    EBANDS =     -7043.77453174
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1275.02936498 eV

  energy without entropy =    -1274.85370626  energy(sigma->0) =    -1274.94153562


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




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


    POTLOK:  cpu time      1.1033: real time      1.1109
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time    565.3164: real time    570.0450
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      8.5393: real time      8.5958
    MIXING:  cpu time      0.1314: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time    575.1048: real time    579.8981

 eigenvalue-minimisations  : 10880
 total energy-change (2. order) : 0.1203014E+01  (-0.7939065E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.7204537 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.722695     -1.619121 electrons x Angstroem
 Tr[quadrupol]     -7690.519833

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.076173 eV
 added-field ion interaction         52.164466 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12260E+01    rms(broyden)= 0.12260E+01
  rms(prec ) = 0.14746E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6337
  1.9795  1.9795  1.6322  1.6322  1.4509  1.4509  1.1480  1.1480  0.8093  0.8093
  0.6187  0.6187  0.5923  0.5274  0.5274  0.3588  0.3588  0.3150  0.2538  0.2013
  0.2013  0.1333  0.1333  0.1539  0.1591  0.0903  0.0903  0.0939  0.0830  0.0479
  0.0479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.89793634
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256361.33112025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.60760228
  PAW double counting   =     57637.05428605   -57769.80504442
  entropy T*S    EENTRO =        -0.17199447
  eigenvalues    EBANDS =     -7043.51187822
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1273.82635063 eV

  energy without entropy =    -1273.65435616  energy(sigma->0) =    -1273.74035340


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




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


    POTLOK:  cpu time      1.1056: real time      1.1115
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time    469.8059: real time    473.8214
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      8.5786: real time      8.6385
    MIXING:  cpu time      0.1340: real time      0.1349
    --------------------------------------------
      LOOP:  cpu time    479.6389: real time    483.7211

 eigenvalue-minimisations  :  8548
 total energy-change (2. order) :-0.1146713E-01  (-0.1011400E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.7173598 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.723361     -1.620613 electrons x Angstroem
 Tr[quadrupol]     -7690.551920

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.076313 eV
 added-field ion interaction         52.212536 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12325E+01    rms(broyden)= 0.12325E+01
  rms(prec ) = 0.14854E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6314
  1.9885  1.9885  1.6234  1.6234  1.4789  1.4789  1.2110  1.2110  0.8120  0.8120
  0.5440  0.5440  0.6162  0.6162  0.5882  0.3698  0.3698  0.3238  0.2572  0.1994
  0.1994  0.2045  0.2045  0.1333  0.1333  0.1538  0.1617  0.0903  0.0903  0.0830
  0.0479  0.0479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.94586649
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256361.84287961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.62318633
  PAW double counting   =     57644.43083334   -57777.18785800
  entropy T*S    EENTRO =        -0.17568788
  eigenvalues    EBANDS =     -7043.06514050
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1273.83781776 eV

  energy without entropy =    -1273.66212988  energy(sigma->0) =    -1273.74997382


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




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


    POTLOK:  cpu time      1.1054: real time      1.1115
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time    557.6267: real time    562.2963
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.5726: real time      8.6320
    MIXING:  cpu time      0.1338: real time      0.1345
    --------------------------------------------
      LOOP:  cpu time    567.4528: real time    572.1886

 eigenvalue-minimisations  : 10696
 total energy-change (2. order) :-0.4441408E+00  (-0.2196594E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.7021690 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.732051     -1.640082 electrons x Angstroem
 Tr[quadrupol]     -7690.564185

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.078158 eV
 added-field ion interaction         52.839760 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14644E+01    rms(broyden)= 0.14644E+01
  rms(prec ) = 0.17657E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6355
  1.9808  1.9808  1.6251  1.6251  1.5169  1.5169  1.3243  1.3243  0.8051  0.8051
  0.5818  0.5818  0.6104  0.6104  0.6028  0.3766  0.3766  0.3617  0.2618  0.2618
  0.2469  0.2469  0.2015  0.2015  0.1333  0.1333  0.1538  0.1628  0.0903  0.0903
  0.0830  0.0479  0.0479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       471.57124570
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256362.51944447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.68139736
  PAW double counting   =     57647.34392579   -57780.09043872
  entropy T*S    EENTRO =        -0.17231472
  eigenvalues    EBANDS =     -7043.53019159
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1274.28195857 eV

  energy without entropy =    -1274.10964385  energy(sigma->0) =    -1274.19580121


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




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


    POTLOK:  cpu time      1.1025: real time      1.1090
    SETDIJ:  cpu time      0.0152: real time      0.0153
     EDDAV:  cpu time    489.5707: real time    493.7906
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      8.6466: real time      8.7042
    MIXING:  cpu time      0.1399: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time    499.4775: real time    503.7622

 eigenvalue-minimisations  :  9032
 total energy-change (2. order) : 0.1372411E+00  (-0.6175996E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.7051766 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.733245     -1.642757 electrons x Angstroem
 Tr[quadrupol]     -7690.081604

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.078413 eV
 added-field ion interaction         52.925967 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14944E+01    rms(broyden)= 0.14944E+01
  rms(prec ) = 0.17804E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6544
  1.9959  1.9959  1.6159  1.6159  1.5619  1.5619  1.4519  1.4519  0.8167  0.8167
  0.6855  0.6855  0.6088  0.6088  0.5874  0.4617  0.4617  0.3595  0.3595  0.3381
  0.3381  0.2630  0.2630  0.2009  0.2009  0.1333  0.1333  0.1538  0.1625  0.0903
  0.0903  0.0479  0.0479  0.0830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       471.65719735
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256360.70026400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.80237783
  PAW double counting   =     57621.42085212   -57754.14551926
  entropy T*S    EENTRO =        -0.17731534
  eigenvalues    EBANDS =     -7045.43590819
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1274.14471742 eV

  energy without entropy =    -1273.96740208  energy(sigma->0) =    -1274.05605975


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




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


    POTLOK:  cpu time      1.1033: real time      1.1094
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time    486.4913: real time    490.6608
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.6064: real time      8.6663
    MIXING:  cpu time      0.1425: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time    496.3593: real time    500.5957

 eigenvalue-minimisations  :  8976
 total energy-change (2. order) : 0.2174376E+00  (-0.1272764E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.7145971 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.735490     -1.647788 electrons x Angstroem
 Tr[quadrupol]     -7689.392613

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.078894 eV
 added-field ion interaction         53.088032 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14182E+01    rms(broyden)= 0.14182E+01
  rms(prec ) = 0.16991E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6727
  1.9881  1.9881  1.5129  1.5129  1.5233  1.5233  1.6446  1.6446  0.9044  0.9044
  0.8146  0.8146  0.5071  0.5071  0.6288  0.5854  0.5854  0.4995  0.4995  0.4657
  0.3155  0.3155  0.2576  0.2576  0.2009  0.2009  0.1333  0.1333  0.1538  0.1625
  0.0903  0.0903  0.0479  0.0479  0.0830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       471.81878167
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256354.36627296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.77482275
  PAW double counting   =     57571.08377446   -57703.82239397
  entropy T*S    EENTRO =        -0.21885900
  eigenvalues    EBANDS =     -7051.63099485
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1273.92727983 eV

  energy without entropy =    -1273.70842083  energy(sigma->0) =    -1273.81785033


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




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


    POTLOK:  cpu time      1.1036: real time      1.1092
    SETDIJ:  cpu time      0.0165: real time      0.0165
     EDDAV:  cpu time    484.2276: real time    488.3977
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.5337: real time      8.5982
    MIXING:  cpu time      0.1465: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time    494.0302: real time    498.2711

 eigenvalue-minimisations  :  8944
 total energy-change (2. order) : 0.6675631E+00  (-0.6717937E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.7411709 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.728039     -1.631094 electrons x Angstroem
 Tr[quadrupol]     -7689.178946

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.077304 eV
 added-field ion interaction         52.550209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90044E+00    rms(broyden)= 0.90044E+00
  rms(prec ) = 0.11093E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6798
  2.0037  1.5404  1.5404  1.6019  1.6019  1.8128  1.6542  1.6542  0.9367  0.9367
  0.7920  0.7920  0.6370  0.6370  0.5188  0.5188  0.6932  0.5797  0.5797  0.4697
  0.4697  0.3211  0.3211  0.2583  0.2583  0.2009  0.2009  0.1333  0.1333  0.1538
  0.1625  0.0903  0.0903  0.0479  0.0479  0.0830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       471.28254902
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256353.21197261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.81837412
  PAW double counting   =     57525.59761183   -57658.25369935
  entropy T*S    EENTRO =        -0.25379718
  eigenvalues    EBANDS =     -7051.67264464
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1273.25971675 eV

  energy without entropy =    -1273.00591957  energy(sigma->0) =    -1273.13281816


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




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


    POTLOK:  cpu time      1.1043: real time      1.1102
    SETDIJ:  cpu time      0.0142: real time      0.0142
     EDDAV:  cpu time    545.3709: real time    549.9334
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4743: real time      8.5303
    MIXING:  cpu time      0.1512: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time    555.1173: real time    559.7428

 eigenvalue-minimisations  : 10392
 total energy-change (2. order) : 0.5957212E+00  (-0.3533373E+00)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8572261 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.685958     -1.536816 electrons x Angstroem
 Tr[quadrupol]     -7688.751394

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.068626 eV
 added-field ion interaction         49.512778 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26552E+00    rms(broyden)= 0.26552E+00
  rms(prec ) = 0.27040E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6704
  2.2392  1.5065  1.5065  1.5553  1.5553  1.6731  1.6731  1.2236  1.1003  1.1003
  0.8632  0.8632  0.6443  0.6443  0.5197  0.5197  0.5855  0.5855  0.5774  0.5774
  0.3918  0.3918  0.3244  0.3244  0.2581  0.2581  0.2009  0.2009  0.1333  0.1333
  0.1538  0.1625  0.0903  0.0903  0.0479  0.0479  0.0830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.25379538
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256347.66871220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.56534209
  PAW double counting   =     57546.03147194   -57678.82628355
  entropy T*S    EENTRO =        -0.10181278
  eigenvalues    EBANDS =     -7053.35165850
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.66399556 eV

  energy without entropy =    -1272.56218278  energy(sigma->0) =    -1272.61308917


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




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


    POTLOK:  cpu time      1.1045: real time      1.1099
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time    450.8179: real time    454.6030
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.5305: real time      8.5837
    MIXING:  cpu time      0.1572: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    460.6239: real time    464.4685

 eigenvalue-minimisations  :  8216
 total energy-change (2. order) :-0.5256447E-01  (-0.1958771E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8027223 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.714885     -1.601624 electrons x Angstroem
 Tr[quadrupol]     -7688.554413

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074535 eV
 added-field ion interaction         51.600733 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45006E+00    rms(broyden)= 0.45006E+00
  rms(prec ) = 0.51796E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6543
  2.2389  1.5060  1.5060  1.5590  1.5590  1.6796  1.6796  1.2552  0.8627  0.8627
  1.0852  1.0852  0.6380  0.6380  0.5202  0.5202  0.5858  0.5858  0.5831  0.5831
  0.3914  0.3914  0.3242  0.3242  0.2581  0.2581  0.2009  0.2009  0.1333  0.1333
  0.1538  0.1625  0.0400  0.0903  0.0903  0.0479  0.0479  0.0830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.33584093
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256344.59581546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.56196885
  PAW double counting   =     57560.60833421   -57693.44240350
  entropy T*S    EENTRO =        -0.20659933
  eigenvalues    EBANDS =     -7058.41174781
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.71656004 eV

  energy without entropy =    -1272.50996071  energy(sigma->0) =    -1272.61326038


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




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


    POTLOK:  cpu time      1.1043: real time      1.1102
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time    473.9683: real time    477.9161
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4709: real time      8.5336
    MIXING:  cpu time      0.1593: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time    483.7176: real time    487.7351

 eigenvalue-minimisations  :  8696
 total energy-change (2. order) : 0.5274804E-02  (-0.7804117E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8072577 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.714489     -1.600735 electrons x Angstroem
 Tr[quadrupol]     -7688.548652

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074453 eV
 added-field ion interaction         51.572115 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44362E+00    rms(broyden)= 0.44362E+00
  rms(prec ) = 0.50919E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6430
  2.2308  1.5055  1.5055  1.5582  1.5582  1.6546  1.6546  1.2446  1.1360  1.1360
  0.8610  0.8610  0.6171  0.6171  0.5195  0.5195  0.6105  0.6105  0.5797  0.5797
  0.3936  0.3936  0.3244  0.3244  0.2581  0.2581  0.1394  0.2009  0.2009  0.1333
  0.1333  0.1538  0.1625  0.0903  0.0903  0.0479  0.0479  0.0830  0.0829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.30730596
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256344.53683637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.56006219
  PAW double counting   =     57560.88522983   -57693.71956602
  entropy T*S    EENTRO =        -0.20517200
  eigenvalues    EBANDS =     -7058.43617090
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.71128523 eV

  energy without entropy =    -1272.50611324  energy(sigma->0) =    -1272.60869924


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




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


    POTLOK:  cpu time      1.1037: real time      1.1105
    SETDIJ:  cpu time      0.0131: real time      0.0132
     EDDAV:  cpu time    547.0725: real time    551.7391
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4636: real time      8.5193
    MIXING:  cpu time      0.1613: real time      0.1621
    --------------------------------------------
      LOOP:  cpu time    556.8167: real time    561.5468

 eigenvalue-minimisations  : 10452
 total energy-change (2. order) :-0.7997738E-02  (-0.9776179E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8060413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.715405     -1.602788 electrons x Angstroem
 Tr[quadrupol]     -7688.554147

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074644 eV
 added-field ion interaction         51.638247 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45417E+00    rms(broyden)= 0.45417E+00
  rms(prec ) = 0.52331E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6324
  2.2329  1.5048  1.5048  1.5617  1.5617  1.6497  1.6497  1.2876  1.1226  1.1226
  0.8612  0.8612  0.6163  0.6163  0.6111  0.6111  0.5784  0.5784  0.5199  0.5199
  0.3930  0.3930  0.3244  0.3244  0.2581  0.2581  0.1499  0.1499  0.2009  0.2009
  0.1333  0.1333  0.1538  0.1625  0.0903  0.0903  0.0479  0.0479  0.0830  0.1304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.37324606
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256344.17487473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.53838209
  PAW double counting   =     57557.01171526   -57689.83953803
  entropy T*S    EENTRO =        -0.20763974
  eigenvalues    EBANDS =     -7058.85443596
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.71928297 eV

  energy without entropy =    -1272.51164323  energy(sigma->0) =    -1272.61546310


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




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


    POTLOK:  cpu time      1.1070: real time      1.1130
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time    481.0685: real time    485.0144
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4941: real time      8.5534
    MIXING:  cpu time      0.1735: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    490.8573: real time    494.8696

 eigenvalue-minimisations  :  8808
 total energy-change (2. order) :-0.4328322E-01  (-0.6101079E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.7982673 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717916     -1.608414 electrons x Angstroem
 Tr[quadrupol]     -7688.641545

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075169 eV
 added-field ion interaction         51.819490 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49613E+00    rms(broyden)= 0.49613E+00
  rms(prec ) = 0.58299E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6397
  2.2352  1.5054  1.5054  1.5680  1.5680  1.6657  1.6657  1.2431  1.1341  1.1341
  0.8593  0.8593  0.4653  0.6402  0.6402  0.6091  0.6091  0.5741  0.5741  0.5194
  0.5194  0.3986  0.3986  0.3224  0.3224  0.3090  0.3090  0.2580  0.2580  0.2009
  0.2009  0.1333  0.1333  0.2146  0.1538  0.1625  0.0903  0.0903  0.0479  0.0479
  0.0830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.55396438
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256344.90078952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.55026512
  PAW double counting   =     57551.90814043   -57684.72120803
  entropy T*S    EENTRO =        -0.21728908
  eigenvalues    EBANDS =     -7058.36951158
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.76256620 eV

  energy without entropy =    -1272.54527712  energy(sigma->0) =    -1272.65392166


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




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


    POTLOK:  cpu time      1.1044: real time      1.1102
    SETDIJ:  cpu time      0.0147: real time      0.0148
     EDDAV:  cpu time    471.0304: real time    474.9470
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.5153: real time      8.5755
    MIXING:  cpu time      0.1738: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time    480.8412: real time    484.8248

 eigenvalue-minimisations  :  8600
 total energy-change (2. order) :-0.5542280E-01  (-0.8356507E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.7914384 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.720720     -1.614695 electrons x Angstroem
 Tr[quadrupol]     -7688.733768

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075757 eV
 added-field ion interaction         52.021862 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54618E+00    rms(broyden)= 0.54618E+00
  rms(prec ) = 0.65246E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6610
  2.2117  1.6190  1.6190  1.5011  1.5011  1.6410  1.6410  1.1949  1.1949  1.1515
  0.8186  0.8687  0.8687  0.6303  0.6303  0.6396  0.6396  0.5917  0.5917  0.5829
  0.5829  0.5051  0.5051  0.4789  0.3943  0.3943  0.3151  0.3151  0.2580  0.2580
  0.2732  0.2009  0.2009  0.1333  0.1333  0.1538  0.1625  0.0903  0.0903  0.0479
  0.0479  0.0830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.75574836
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256344.93655777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.51949929
  PAW double counting   =     57548.92233619   -57681.73659500
  entropy T*S    EENTRO =        -0.22814573
  eigenvalues    EBANDS =     -7058.54813642
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.81798900 eV

  energy without entropy =    -1272.58984327  energy(sigma->0) =    -1272.70391614


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




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


    POTLOK:  cpu time      1.1063: real time      1.1135
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time    460.0013: real time    463.9944
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      8.4975: real time      8.5569
    MIXING:  cpu time      0.1744: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time    469.7928: real time    473.8534

 eigenvalue-minimisations  :  8392
 total energy-change (2. order) : 0.5194183E-01  (-0.8183317E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8026620 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.719334     -1.611591 electrons x Angstroem
 Tr[quadrupol]     -7688.639099

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075466 eV
 added-field ion interaction         51.921867 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49145E+00    rms(broyden)= 0.49145E+00
  rms(prec ) = 0.57908E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6788
  2.2672  1.7989  1.7989  1.6431  1.6431  1.4967  1.4967  1.2024  1.0141  1.0141
  1.0908  1.0908  0.8104  0.8104  0.9445  0.5079  0.5079  0.6398  0.6398  0.5094
  0.5094  0.5789  0.5789  0.4947  0.4947  0.4236  0.4236  0.3173  0.3173  0.2580
  0.2580  0.2009  0.2009  0.2620  0.1333  0.1333  0.1538  0.1625  0.0903  0.0903
  0.0479  0.0479  0.0830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.65604461
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256342.85973722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.43708546
  PAW double counting   =     57543.11148202   -57675.93815986
  entropy T*S    EENTRO =        -0.21813121
  eigenvalues    EBANDS =     -7060.38849304
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.76604717 eV

  energy without entropy =    -1272.54791596  energy(sigma->0) =    -1272.65698157


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




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


    POTLOK:  cpu time      1.1031: real time      1.1089
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time    491.3582: real time    495.9743
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.5815: real time      8.6588
    MIXING:  cpu time      0.1814: real time      0.1829
    --------------------------------------------
      LOOP:  cpu time    501.2402: real time    505.9410

 eigenvalue-minimisations  :  9120
 total energy-change (2. order) : 0.8620011E-01  (-0.9290751E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8284236 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.712388     -1.596030 electrons x Angstroem
 Tr[quadrupol]     -7688.559618

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074016 eV
 added-field ion interaction         51.420502 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38150E+00    rms(broyden)= 0.38150E+00
  rms(prec ) = 0.42049E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6649
  2.2661  1.8312  1.8312  1.6396  1.6396  1.4981  1.4981  1.2374  1.0028  1.0028
  1.0784  1.0784  0.8086  0.8086  0.9393  0.5081  0.5081  0.6174  0.6174  0.5792
  0.5792  0.5035  0.5035  0.4814  0.4814  0.4357  0.4357  0.3177  0.3177  0.2580
  0.2580  0.2009  0.2009  0.2620  0.1333  0.1333  0.1538  0.1625  0.0903  0.0903
  0.0479  0.0479  0.0885  0.0830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.15612989
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256340.71290888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.33691942
  PAW double counting   =     57521.98979704   -57654.81557336
  entropy T*S    EENTRO =        -0.18626866
  eigenvalues    EBANDS =     -7061.88180459
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.67984706 eV

  energy without entropy =    -1272.49357840  energy(sigma->0) =    -1272.58671273


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




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


    POTLOK:  cpu time      1.1010: real time      1.1076
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time    461.3237: real time    465.2522
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4371: real time      8.5054
    MIXING:  cpu time      0.1700: real time      0.1714
    --------------------------------------------
      LOOP:  cpu time    471.0478: real time    475.0527

 eigenvalue-minimisations  :  8480
 total energy-change (2. order) :-0.1528570E-01  (-0.2692534E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8252982 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.713959     -1.599550 electrons x Angstroem
 Tr[quadrupol]     -7688.585938

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074343 eV
 added-field ion interaction         51.533910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40123E+00    rms(broyden)= 0.40123E+00
  rms(prec ) = 0.44761E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6266
  2.0328  2.0328  1.6896  1.6896  1.6055  1.6055  1.0633  1.1192  1.1192  0.8025
  0.8025  0.4211  0.6206  0.6206  0.6732  0.6732  0.6497  0.6497  0.4448  0.4448
  0.4688  0.4688  0.4331  0.3501  0.3501  0.2287  0.2287  0.2607  0.2607  0.1641
  0.1641  0.0421  0.0421  0.0992  0.0992  0.1865  0.0451  0.1274  0.1274  0.1568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.26921069
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256340.71718262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.33002819
  PAW double counting   =     57518.29167856   -57651.11379922
  entropy T*S    EENTRO =        -0.19203309
  eigenvalues    EBANDS =     -7061.99689734
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.69513277 eV

  energy without entropy =    -1272.50309967  energy(sigma->0) =    -1272.59911622


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




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


    POTLOK:  cpu time      1.1027: real time      1.1103
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time    466.3303: real time    470.2640
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.5160: real time      8.5715
    MIXING:  cpu time      0.1638: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time    476.1282: real time    480.1267

 eigenvalue-minimisations  :  8600
 total energy-change (2. order) :-0.8386888E-01  (-0.6659449E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8046015 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.721728     -1.616955 electrons x Angstroem
 Tr[quadrupol]     -7688.706917

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075969 eV
 added-field ion interaction         52.094663 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49020E+00    rms(broyden)= 0.49020E+00
  rms(prec ) = 0.58104E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6454
  2.0962  2.0962  1.6385  1.6385  1.5795  1.5795  1.2617  1.2617  0.9365  0.9365
  0.8596  0.8596  0.5799  0.5799  0.6802  0.6802  0.6674  0.6674  0.6182  0.4684
  0.4684  0.4695  0.4012  0.4012  0.3859  0.3859  0.2313  0.2313  0.2824  0.2824
  0.1466  0.1466  0.0434  0.0434  0.1033  0.1033  0.1838  0.1366  0.1366  0.1465
  0.0445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.82833747
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256342.77804578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.41539514
  PAW double counting   =     57521.73176831   -57654.52250566
  entropy T*S    EENTRO =        -0.22078852
  eigenvalues    EBANDS =     -7060.66702465
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.77900164 eV

  energy without entropy =    -1272.55821312  energy(sigma->0) =    -1272.66860738


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




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


    POTLOK:  cpu time      1.1031: real time      1.1098
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time    482.1610: real time    486.1794
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.5267: real time      8.5876
    MIXING:  cpu time      0.1697: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time    491.9748: real time    496.0618

 eigenvalue-minimisations  :  8884
 total energy-change (2. order) : 0.1391398E+00  (-0.2978338E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8406741 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.707355     -1.584753 electrons x Angstroem
 Tr[quadrupol]     -7688.519399

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072973 eV
 added-field ion interaction         51.057202 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33118E+00    rms(broyden)= 0.33118E+00
  rms(prec ) = 0.34986E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6701
  2.1154  2.1154  1.6266  1.6266  1.6659  1.6659  1.1845  1.1845  1.2112  1.2112
  0.8649  0.8649  0.8368  0.8368  0.7410  0.7410  0.6136  0.6136  0.6350  0.6350
  0.4317  0.4317  0.4693  0.4152  0.4152  0.3466  0.3466  0.2263  0.2263  0.2890
  0.2890  0.1792  0.1792  0.0963  0.0963  0.0428  0.0428  0.0459  0.1329  0.1329
  0.1771  0.1441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.79387240
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256342.74666846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.47443481
  PAW double counting   =     57539.29965592   -57672.12142958
  entropy T*S    EENTRO =        -0.16690436
  eigenvalues    EBANDS =     -7059.60668464
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.63986184 eV

  energy without entropy =    -1272.47295748  energy(sigma->0) =    -1272.55640966


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




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


    POTLOK:  cpu time      1.1032: real time      1.1100
    SETDIJ:  cpu time      0.0150: real time      0.0151
     EDDAV:  cpu time    465.2880: real time    469.2476
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      8.3830: real time      8.4378
    MIXING:  cpu time      0.1762: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time    474.9678: real time    478.9899

 eigenvalue-minimisations  :  8544
 total energy-change (2. order) :-0.6261766E-01  (-0.3590644E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8848137 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.675745     -1.513934 electrons x Angstroem
 Tr[quadrupol]     -7688.241793

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.066597 eV
 added-field ion interaction         48.775580 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25016E+00    rms(broyden)= 0.25015E+00
  rms(prec ) = 0.29015E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  1.9224  1.9224  1.6965  1.6965  1.5812  1.5812  1.1897  1.1897  1.3885  1.3885
  0.9190  0.9190  0.7626  0.7626  0.7157  0.7157  0.5233  0.5233  0.6574  0.6574
  0.4787  0.4787  0.5062  0.4932  0.4932  0.3975  0.3975  0.2308  0.2308  0.2837
  0.2837  0.3164  0.1630  0.1630  0.0415  0.0415  0.0943  0.0943  0.1775  0.1399
  0.1399  0.1332  0.0454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       467.51862593
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256347.47278029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.81173288
  PAW double counting   =     57637.08220134   -57769.94356234
  entropy T*S    EENTRO =        -0.02772898
  eigenvalues    EBANDS =     -7053.10483010
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.70247950 eV

  energy without entropy =    -1272.67475052  energy(sigma->0) =    -1272.68861501


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




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


    POTLOK:  cpu time      1.1061: real time      1.1120
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time    498.6967: real time    502.7929
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      8.5974: real time      8.6541
    MIXING:  cpu time      0.1767: real time      0.1780
    --------------------------------------------
      LOOP:  cpu time    508.5903: real time    512.7504

 eigenvalue-minimisations  :  9264
 total energy-change (2. order) :-0.2542557E+00  (-0.2231087E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8952678 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.649697     -1.455576 electrons x Angstroem
 Tr[quadrupol]     -7687.865369

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061562 eV
 added-field ion interaction         46.895407 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24920E+00    rms(broyden)= 0.24920E+00
  rms(prec ) = 0.30192E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6544
  1.9139  1.9139  1.7416  1.7416  1.5831  1.5831  1.1834  1.1834  1.4002  1.4002
  0.8773  0.8773  0.8172  0.8172  0.7065  0.7065  0.6547  0.6547  0.4899  0.4899
  0.5279  0.5279  0.5083  0.5083  0.5035  0.4030  0.4030  0.2345  0.2345  0.3130
  0.2773  0.2773  0.1721  0.1721  0.0425  0.0425  0.0872  0.0872  0.0451  0.1271
  0.1271  0.1043  0.1773  0.1544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       465.64348867
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256343.14086175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.65067456
  PAW double counting   =     57664.79428967   -57797.75318871
  entropy T*S    EENTRO =        -0.00029845
  eigenvalues    EBANDS =     -7055.58470122
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.95673516 eV

  energy without entropy =    -1272.95643671  energy(sigma->0) =    -1272.95658593


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




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


    POTLOK:  cpu time      1.1088: real time      1.1146
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time    463.3939: real time    467.2737
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      8.4702: real time      8.5288
    MIXING:  cpu time      0.1665: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time    473.1529: real time    477.0981

 eigenvalue-minimisations  :  8516
 total energy-change (2. order) :-0.5579614E-01  (-0.1059127E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8948940 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.643718     -1.442181 electrons x Angstroem
 Tr[quadrupol]     -7687.859741

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.060434 eV
 added-field ion interaction         46.463850 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24353E+00    rms(broyden)= 0.24353E+00
  rms(prec ) = 0.29742E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6037
  2.4681  1.2554  1.2554  1.3286  1.3286  1.4001  1.4001  1.2895  0.9430  0.9430
  0.8036  0.8036  0.7134  0.7134  0.3645  0.3645  0.6055  0.6055  0.3520  0.3520
  0.5353  0.5353  0.4778  0.4778  0.3640  0.3640  0.2435  0.2435  0.3041  0.2339
  0.2339  0.1165  0.1165  0.1734  0.0427  0.0427  0.1306  0.0492  0.0858  0.0858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       465.21305913
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256342.71764282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.60878588
  PAW double counting   =     57668.98178562   -57801.95387433
  entropy T*S    EENTRO =        -0.00006126
  eigenvalues    EBANDS =     -7055.57844558
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1273.01253130 eV

  energy without entropy =    -1273.01247004  energy(sigma->0) =    -1273.01250067


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




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


    POTLOK:  cpu time      1.1042: real time      1.1128
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time    471.3632: real time    475.3057
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      8.3806: real time      8.4457
    MIXING:  cpu time      0.1664: real time      0.1671
    --------------------------------------------
      LOOP:  cpu time    481.0279: real time    485.0450

 eigenvalue-minimisations  :  8648
 total energy-change (2. order) :-0.1902141E-01  (-0.4617968E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9037446 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.650854     -1.458170 electrons x Angstroem
 Tr[quadrupol]     -7687.655875

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061781 eV
 added-field ion interaction         46.978970 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28151E+00    rms(broyden)= 0.28151E+00
  rms(prec ) = 0.32957E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6149
  2.4919  1.2231  1.2231  1.3334  1.3334  1.3468  1.3468  1.2695  1.2695  0.9661
  0.9661  0.8313  0.8313  0.3593  0.3593  0.6533  0.6533  0.5397  0.5397  0.3460
  0.3460  0.5710  0.5710  0.5067  0.5067  0.3667  0.3667  0.2425  0.2425  0.3025
  0.2332  0.2332  0.1112  0.1112  0.1738  0.1347  0.0487  0.0487  0.0570  0.0570
  0.0983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       465.72683185
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256336.36829660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.34368737
  PAW double counting   =     57603.44025271   -57736.48301135
  entropy T*S    EENTRO =        -0.00005650
  eigenvalues    EBANDS =     -7062.12482227
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1273.03155271 eV

  energy without entropy =    -1273.03149621  energy(sigma->0) =    -1273.03152446


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




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


    POTLOK:  cpu time      1.1043: real time      1.1099
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time    473.3770: real time    477.3984
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      8.3920: real time      8.4523
    MIXING:  cpu time      0.1779: real time      0.1787
    --------------------------------------------
      LOOP:  cpu time    483.0646: real time    487.1526

 eigenvalue-minimisations  :  8704
 total energy-change (2. order) :-0.2063301E+00  (-0.1002984E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9088649 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.630476     -1.412514 electrons x Angstroem
 Tr[quadrupol]     -7687.502591

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.057973 eV
 added-field ion interaction         45.508044 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27857E+00    rms(broyden)= 0.27857E+00
  rms(prec ) = 0.32732E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6236
  2.4948  1.1831  1.1831  1.4668  1.4668  1.3542  1.3542  1.3219  1.3219  0.9833
  0.9833  0.5507  0.5507  0.8215  0.8215  0.6618  0.6618  0.5287  0.5287  0.3255
  0.3255  0.5272  0.5272  0.5151  0.5151  0.2425  0.2425  0.3638  0.3638  0.3463
  0.3463  0.2274  0.2274  0.1212  0.1212  0.1722  0.0403  0.0403  0.1163  0.0980
  0.0980  0.0474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       464.25971437
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256335.95607221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.33360847
  PAW double counting   =     57605.79315915   -57738.85123346
  entropy T*S    EENTRO =        -0.00000006
  eigenvalues    EBANDS =     -7061.25092112
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1273.23788280 eV

  energy without entropy =    -1273.23788274  energy(sigma->0) =    -1273.23788277


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




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


    POTLOK:  cpu time      1.1041: real time      1.1095
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time    583.7775: real time    588.8607
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      8.3305: real time      8.3940
    MIXING:  cpu time      0.1734: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    593.3996: real time    598.5527

 eigenvalue-minimisations  : 11296
 total energy-change (2. order) :-0.3259976E+00  (-0.7112725E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9139900 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.597546     -1.338737 electrons x Angstroem
 Tr[quadrupol]     -7687.321790

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052075 eV
 added-field ion interaction         43.131125 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26948E+00    rms(broyden)= 0.26948E+00
  rms(prec ) = 0.32002E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6409
  2.4907  1.5188  1.5188  1.3457  1.3457  1.1704  1.1704  1.3904  1.3904  0.9343
  0.9343  0.7453  0.7453  0.8233  0.8233  0.6107  0.6107  0.6656  0.6656  0.5506
  0.5506  0.5817  0.5817  0.4923  0.4923  0.2926  0.2926  0.3595  0.3595  0.3077
  0.2473  0.2473  0.2164  0.2164  0.1342  0.1342  0.1713  0.0369  0.0369  0.0998
  0.0998  0.1119  0.0451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       461.88869255
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256335.88305787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.32315691
  PAW double counting   =     57618.58595812   -57751.67314655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7059.23934558
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1273.56388036 eV

  energy without entropy =    -1273.56388036  energy(sigma->0) =    -1273.56388036


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




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


    POTLOK:  cpu time      1.1020: real time      1.1089
    SETDIJ:  cpu time      0.0142: real time      0.0142
     EDDAV:  cpu time    544.6063: real time    549.0768
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      8.5386: real time      8.6000
    MIXING:  cpu time      0.1784: real time      0.1795
    --------------------------------------------
      LOOP:  cpu time    554.4411: real time    558.9812

 eigenvalue-minimisations  : 10272
 total energy-change (2. order) :-0.3527379E+00  (-0.1747090E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9179265 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.559367     -1.253202 electrons x Angstroem
 Tr[quadrupol]     -7687.269620

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.045633 eV
 added-field ion interaction         40.375354 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25095E+00    rms(broyden)= 0.25095E+00
  rms(prec ) = 0.30495E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6510
  2.4912  1.1275  1.1275  1.2209  1.2209  1.3598  1.3598  1.3146  1.3146  1.3816
  1.3816  0.7826  0.7826  0.8208  0.8208  0.7382  0.7382  0.7467  0.7467  0.5527
  0.5527  0.5681  0.5681  0.5202  0.4934  0.4934  0.2938  0.2938  0.3695  0.3695
  0.3104  0.2325  0.2325  0.2229  0.2229  0.1305  0.1305  0.1729  0.0366  0.0366
  0.1053  0.1053  0.1101  0.0440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       459.13936361
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256338.14354376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.36888727
  PAW double counting   =     57652.86922738   -57786.01074794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7054.57366689
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1273.91661826 eV

  energy without entropy =    -1273.91661826  energy(sigma->0) =    -1273.91661826


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




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


    POTLOK:  cpu time      1.1049: real time      1.1128
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time    497.5056: real time    501.6908
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      8.3740: real time      8.4290
    MIXING:  cpu time      0.1730: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    507.1722: real time    511.4211

 eigenvalue-minimisations  :  9216
 total energy-change (2. order) :-0.2118616E+00  (-0.1791948E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9216050 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.536417     -1.201784 electrons x Angstroem
 Tr[quadrupol]     -7687.324476

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.041966 eV
 added-field ion interaction         38.718799 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24197E+00    rms(broyden)= 0.24197E+00
  rms(prec ) = 0.29798E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6107
  2.3207  1.6787  1.6787  1.3696  1.3696  1.0430  1.0430  1.2479  0.6345  0.6345
  0.8580  0.8580  0.6764  0.6764  0.7110  0.7110  0.6442  0.6442  0.5820  0.5820
  0.4339  0.4339  0.2929  0.2929  0.4541  0.2856  0.2856  0.2789  0.2789  0.0331
  0.0331  0.0455  0.0455  0.0884  0.0884  0.1828  0.2075  0.2075  0.2093  0.2868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       457.48647643
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256340.67570726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.42388650
  PAW double counting   =     57676.67178865   -57809.85398832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7050.61479794
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1274.12847988 eV

  energy without entropy =    -1274.12847988  energy(sigma->0) =    -1274.12847988


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




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


    POTLOK:  cpu time      1.1054: real time      1.1114
    SETDIJ:  cpu time      0.0142: real time      0.0142
     EDDAV:  cpu time    480.1347: real time    484.1068
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      8.4152: real time      8.4730
    MIXING:  cpu time      0.1639: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time    489.8352: real time    493.8723

 eigenvalue-minimisations  :  8852
 total energy-change (2. order) : 0.1035606E+00  (-0.2075392E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9116604 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.541519     -1.213216 electrons x Angstroem
 Tr[quadrupol]     -7687.591950

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.042768 eV
 added-field ion interaction         39.087117 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22946E+00    rms(broyden)= 0.22946E+00
  rms(prec ) = 0.28766E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6241
  2.3049  1.7562  1.7562  1.4027  1.4027  1.3695  0.9983  0.9983  0.7002  0.7002
  0.9280  0.9280  0.9889  0.7157  0.7157  0.6197  0.6197  0.6288  0.6288  0.2832
  0.2832  0.5324  0.4728  0.4728  0.4769  0.4769  0.2648  0.2648  0.2568  0.2568
  0.0293  0.0293  0.0456  0.0456  0.0912  0.0912  0.2639  0.2138  0.2008  0.2008
  0.1732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       457.85399290
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256347.65255857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.71941796
  PAW double counting   =     57726.65293075   -57859.88331763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7044.14924676
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1274.02491929 eV

  energy without entropy =    -1274.02491929  energy(sigma->0) =    -1274.02491929


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




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


    POTLOK:  cpu time      1.1054: real time      1.1112
    SETDIJ:  cpu time      0.0164: real time      0.0165
     EDDAV:  cpu time    504.9244: real time    509.1884
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      8.3370: real time      8.3974
    MIXING:  cpu time      0.1733: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    514.5581: real time    518.8895

 eigenvalue-minimisations  :  9400
 total energy-change (2. order) : 0.1435162E+00  (-0.1173298E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9083052 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.554011     -1.241203 electrons x Angstroem
 Tr[quadrupol]     -7687.854154

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044764 eV
 added-field ion interaction         39.988768 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22022E+00    rms(broyden)= 0.22022E+00
  rms(prec ) = 0.28013E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6263
  2.3012  1.5442  1.5442  1.5456  1.5456  1.3371  1.0819  1.0819  0.6586  0.6586
  1.0015  0.8730  0.8730  0.7785  0.7785  0.6572  0.6572  0.6392  0.6392  0.6020
  0.6020  0.5079  0.5079  0.4442  0.3379  0.3379  0.2505  0.2505  0.2994  0.2994
  0.0343  0.0343  0.0437  0.0437  0.0868  0.0868  0.2631  0.2631  0.2770  0.1700
  0.1700  0.1956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       458.75364733
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256349.55431702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.74614080
  PAW double counting   =     57740.29643886   -57873.53824636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7043.01892876
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1273.88140309 eV

  energy without entropy =    -1273.88140309  energy(sigma->0) =    -1273.88140309


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




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


    POTLOK:  cpu time      1.1062: real time      1.1122
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time    603.0333: real time    608.1054
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      8.3437: real time      8.4017
    MIXING:  cpu time      0.1693: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time    612.6648: real time    617.8019

 eigenvalue-minimisations  : 11760
 total energy-change (2. order) : 0.2404545E+00  (-0.2213418E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9062896 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.578115     -1.295204 electrons x Angstroem
 Tr[quadrupol]     -7688.072986

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.048744 eV
 added-field ion interaction         41.728583 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21962E+00    rms(broyden)= 0.21962E+00
  rms(prec ) = 0.27938E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6663
  1.9315  1.9315  2.2508  1.7836  1.7836  1.4114  1.1225  1.1225  0.9888  0.9888
  0.6440  0.6440  0.9793  0.8786  0.8786  0.6991  0.6991  0.6527  0.6527  0.5770
  0.5770  0.5364  0.5364  0.5041  0.3003  0.3003  0.4309  0.4309  0.2588  0.2588
  0.2479  0.2479  0.0332  0.0332  0.0451  0.0451  0.0912  0.0912  0.2898  0.2052
  0.2052  0.1813  0.1813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       460.48948311
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256349.72887839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.72625799
  PAW double counting   =     57730.98547932   -57864.20879304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7044.33835967
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1273.64094862 eV

  energy without entropy =    -1273.64094862  energy(sigma->0) =    -1273.64094862


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




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


    POTLOK:  cpu time      1.1045: real time      1.1113
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time    631.3372: real time    636.5883
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      8.4200: real time      8.4867
    MIXING:  cpu time      0.1834: real time      0.1848
    --------------------------------------------
      LOOP:  cpu time    641.0583: real time    646.3843

 eigenvalue-minimisations  : 12352
 total energy-change (2. order) : 0.5245928E+00  (-0.9887218E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9018343 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.629586     -1.410521 electrons x Angstroem
 Tr[quadrupol]     -7688.669959

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.057810 eV
 added-field ion interaction         45.443827 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21322E+00    rms(broyden)= 0.21322E+00
  rms(prec ) = 0.27372E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6885
  1.9520  1.9520  2.1152  2.0196  2.0196  1.3651  1.3651  1.3646  0.6835  0.6835
  0.9791  0.9791  0.9640  0.8335  0.8335  0.8062  0.8062  0.5724  0.5724  0.6374
  0.6374  0.5986  0.5986  0.3529  0.3529  0.5187  0.5187  0.2516  0.2516  0.3761
  0.3761  0.2674  0.2674  0.0304  0.0304  0.0451  0.0451  0.0894  0.0894  0.2947
  0.2464  0.1886  0.1886  0.1743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       464.19566097
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256351.35284471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.69960419
  PAW double counting   =     57727.83225851   -57861.03074374
  entropy T*S    EENTRO =        -0.00000592
  eigenvalues    EBANDS =     -7045.89414719
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1273.11635580 eV

  energy without entropy =    -1273.11634989  energy(sigma->0) =    -1273.11635285


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




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


    POTLOK:  cpu time      1.1037: real time      1.1101
    SETDIJ:  cpu time      0.0173: real time      0.0174
     EDDAV:  cpu time    524.0286: real time    528.3381
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4638: real time      8.5228
    MIXING:  cpu time      0.1698: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time    533.7855: real time    538.1615

 eigenvalue-minimisations  :  9832
 total energy-change (2. order) : 0.4875262E+00  (-0.2155460E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8832262 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.681579     -1.527006 electrons x Angstroem
 Tr[quadrupol]     -7689.332435

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067752 eV
 added-field ion interaction         49.196702 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17833E+00    rms(broyden)= 0.17833E+00
  rms(prec ) = 0.20908E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6613
  2.1183  2.1183  1.6571  1.6571  1.6902  1.1640  1.1640  1.0998  0.8494  0.8494
  0.8886  0.8886  0.5926  0.5926  0.7543  0.7543  0.5648  0.5648  0.6829  0.6829
  0.7170  0.5528  0.5528  0.3200  0.3200  0.3871  0.3871  0.3985  0.1463  0.1463
  0.0061  0.0278  0.0521  0.0521  0.0641  0.1920  0.1920  0.2792  0.1494  0.1734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       467.93859317
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256353.43801002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.67084522
  PAW double counting   =     57723.31902133   -57856.49596984
  entropy T*S    EENTRO =        -0.05636439
  eigenvalues    EBANDS =     -7047.00080714
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.62882961 eV

  energy without entropy =    -1272.57246522  energy(sigma->0) =    -1272.60064742


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




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


    POTLOK:  cpu time      1.1038: real time      1.1101
    SETDIJ:  cpu time      0.0134: real time      0.0134
     EDDAV:  cpu time    598.0075: real time    603.2263
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.6720: real time      8.7320
    MIXING:  cpu time      0.1667: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time    607.9658: real time    613.2518

 eigenvalue-minimisations  : 11600
 total energy-change (2. order) :-0.4950395E+01  (-0.1842525E+00)
 number of electron     640.0000010 magnetization 
 augmentation part       18.6717717 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.785653     -1.760170 electrons x Angstroem
 Tr[quadrupol]     -7690.627338

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.090023 eV
 added-field ion interaction         56.708755 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24334E+01    rms(broyden)= 0.24334E+01
  rms(prec ) = 0.28893E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6504
  2.2006  2.0737  1.6990  1.6990  1.6900  0.9852  0.9852  1.1988  1.0873  1.0873
  0.7683  0.7683  0.5898  0.5898  0.7704  0.7208  0.7208  0.6602  0.6602  0.5369
  0.5369  0.5996  0.5996  0.5077  0.3517  0.3517  0.2968  0.2968  0.3214  0.2293
  0.2293  0.1915  0.1316  0.1316  0.1104  0.1104  0.0607  0.0607  0.0034  0.0281
  0.0281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       475.42837626
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256361.30325328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.78857713
  PAW double counting   =     57727.23838796   -57860.36626469
  entropy T*S    EENTRO =        -0.18664632
  eigenvalues    EBANDS =     -7051.61226380
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1277.57922467 eV

  energy without entropy =    -1277.39257835  energy(sigma->0) =    -1277.48590151


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




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


    POTLOK:  cpu time      1.1042: real time      1.1099
    SETDIJ:  cpu time      0.0161: real time      0.0162
     EDDAV:  cpu time    462.4745: real time    466.3676
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      8.4070: real time      8.4661
    MIXING:  cpu time      0.1717: real time      0.1726
    --------------------------------------------
      LOOP:  cpu time    472.1768: real time    476.1357

 eigenvalue-minimisations  :  8460
 total energy-change (2. order) : 0.4941724E+01  (-0.2007505E+01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8945850 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.678224     -1.519487 electrons x Angstroem
 Tr[quadrupol]     -7689.506554

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067087 eV
 added-field ion interaction         48.954486 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17492E+00    rms(broyden)= 0.17487E+00
  rms(prec ) = 0.21858E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6501
  2.1937  2.0712  1.7217  1.7217  1.6921  1.3871  1.1085  1.1085  0.9698  0.9698
  0.7252  0.7252  0.6073  0.6073  0.6936  0.6936  0.7291  0.7291  0.7320  0.5436
  0.5436  0.6387  0.5204  0.5204  0.4426  0.3785  0.3785  0.3008  0.3008  0.3278
  0.1645  0.1645  0.1879  0.1879  0.1582  0.1013  0.1013  0.0516  0.0516  0.0029
  0.0249  0.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       467.69704246
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256353.94174392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.60445520
  PAW double counting   =     57726.84467685   -57860.03545802
  entropy T*S    EENTRO =        -0.03975812
  eigenvalues    EBANDS =     -7046.20057700
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.63750049 eV

  energy without entropy =    -1272.59774237  energy(sigma->0) =    -1272.61762143


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




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


    POTLOK:  cpu time      1.1038: real time      1.1105
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time    449.8966: real time    454.0575
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4722: real time      8.5407
    MIXING:  cpu time      0.1695: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time    459.6557: real time    463.8925

 eigenvalue-minimisations  :  8224
 total energy-change (2. order) : 0.8437417E-01  (-0.3061588E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8638364 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.698371     -1.564625 electrons x Angstroem
 Tr[quadrupol]     -7689.904944

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071132 eV
 added-field ion interaction         50.408705 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21280E+00    rms(broyden)= 0.21280E+00
  rms(prec ) = 0.21578E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6536
  2.1847  2.1372  1.7434  1.7434  1.6692  1.3840  0.7372  0.7372  0.9875  0.9875
  1.0065  1.0065  0.6620  0.6620  0.7589  0.7589  0.7045  0.7045  0.6861  0.6861
  0.6798  0.5425  0.5425  0.5561  0.5561  0.4477  0.3483  0.2977  0.2977  0.2862
  0.2862  0.2614  0.2000  0.2000  0.1573  0.1573  0.0912  0.0912  0.0520  0.0520
  0.0026  0.0178  0.0359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.14721730
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256355.99774596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.61073453
  PAW double counting   =     57725.03754498   -57858.22530348
  entropy T*S    EENTRO =        -0.12390744
  eigenvalues    EBANDS =     -7045.43552832
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.55312631 eV

  energy without entropy =    -1272.42921887  energy(sigma->0) =    -1272.49117259


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




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


    POTLOK:  cpu time      1.1053: real time      1.1108
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time    509.4216: real time    513.7131
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      8.4193: real time      8.4822
    MIXING:  cpu time      0.1739: real time      0.1751
    --------------------------------------------
      LOOP:  cpu time    519.1344: real time    523.4955

 eigenvalue-minimisations  :  9400
 total energy-change (2. order) :-0.1711804E+00  (-0.2931474E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9058224 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.668308     -1.497273 electrons x Angstroem
 Tr[quadrupol]     -7689.696469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.065139 eV
 added-field ion interaction         48.238778 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18927E+00    rms(broyden)= 0.18927E+00
  rms(prec ) = 0.24910E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6678
  2.1539  2.1539  1.8126  1.8126  1.7125  1.3935  1.3935  0.8032  0.8032  1.0257
  1.0257  0.9456  0.8191  0.8191  0.6528  0.6528  0.7189  0.7189  0.7371  0.7371
  0.6896  0.6896  0.5109  0.5109  0.4406  0.4406  0.4171  0.2951  0.2951  0.3416
  0.3096  0.3096  0.0041  0.0571  0.0571  0.0266  0.0266  0.1215  0.1215  0.1168
  0.1168  0.2038  0.2038  0.1873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       466.98328159
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256356.08093329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.62376799
  PAW double counting   =     57734.56186335   -57867.77287727
  entropy T*S    EENTRO =        -0.01245548
  eigenvalues    EBANDS =     -7043.46081570
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.72430674 eV

  energy without entropy =    -1272.71185126  energy(sigma->0) =    -1272.71807900


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




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


    POTLOK:  cpu time      1.1040: real time      1.1106
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time    533.2038: real time    537.6313
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.3873: real time      8.4434
    MIXING:  cpu time      0.1698: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time    542.8790: real time    547.3700

 eigenvalue-minimisations  : 10064
 total energy-change (2. order) : 0.1678094E+00  (-0.5225029E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8386731 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.709529     -1.589625 electrons x Angstroem
 Tr[quadrupol]     -7690.265971

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073423 eV
 added-field ion interaction         51.214161 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31378E+00    rms(broyden)= 0.31378E+00
  rms(prec ) = 0.34632E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6848
  2.4174  2.1089  2.1089  1.6722  1.6722  1.2006  1.2006  1.2637  1.0939  0.6863
  0.6863  0.7962  0.7962  0.2174  0.7395  0.7395  0.5280  0.5280  0.7373  0.6928
  0.6928  0.6121  0.4978  0.4978  0.5453  0.1804  0.1804  0.4552  0.0092  0.0153
  0.0303  0.0303  0.1216  0.1216  0.2358  0.2358  0.3143  0.3143  0.1700  0.2452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.95038119
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256358.26510639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.60605087
  PAW double counting   =     57726.92736228   -57860.11924595
  entropy T*S    EENTRO =        -0.16020259
  eigenvalues    EBANDS =     -7043.92959876
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.55649729 eV

  energy without entropy =    -1272.39629470  energy(sigma->0) =    -1272.47639599


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




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


    POTLOK:  cpu time      1.1025: real time      1.1081
    SETDIJ:  cpu time      0.0171: real time      0.0172
     EDDAV:  cpu time    544.9232: real time    549.4708
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      8.4680: real time      8.5239
    MIXING:  cpu time      0.1686: real time      0.1693
    --------------------------------------------
      LOOP:  cpu time    554.6816: real time    559.2915

 eigenvalue-minimisations  : 10364
 total energy-change (2. order) :-0.3633368E+00  (-0.1010601E+00)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9116041 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.647293     -1.450190 electrons x Angstroem
 Tr[quadrupol]     -7689.863933

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061107 eV
 added-field ion interaction         46.721886 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19751E+00    rms(broyden)= 0.19750E+00
  rms(prec ) = 0.26110E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7089
  2.4195  2.1302  2.1302  1.6887  1.6887  1.7836  1.3828  1.1628  1.1628  1.0743
  0.6848  0.6848  0.2181  0.7734  0.7734  0.5426  0.5426  0.7298  0.7298  0.6897
  0.6897  0.6542  0.6542  0.1726  0.1726  0.4699  0.4699  0.4698  0.4698  0.0097
  0.0307  0.0307  0.0161  0.1218  0.1218  0.2607  0.2607  0.2885  0.2885  0.1739
  0.2461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       465.47042235
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256358.20785775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.60949252
  PAW double counting   =     57753.11568719   -57886.36239603
  entropy T*S    EENTRO =        -0.00026572
  eigenvalues    EBANDS =     -7039.97877868
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.91983405 eV

  energy without entropy =    -1272.91956833  energy(sigma->0) =    -1272.91970119


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




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


    POTLOK:  cpu time      1.1033: real time      1.1098
    SETDIJ:  cpu time      0.0131: real time      0.0132
     EDDAV:  cpu time    538.3564: real time    542.8344
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      8.4853: real time      8.5433
    MIXING:  cpu time      0.1690: real time      0.1698
    --------------------------------------------
      LOOP:  cpu time    548.1297: real time    552.6731

 eigenvalue-minimisations  : 10272
 total energy-change (2. order) : 0.2912777E+00  (-0.1046627E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8174950 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.718494     -1.609709 electrons x Angstroem
 Tr[quadrupol]     -7690.947395

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075290 eV
 added-field ion interaction         51.861221 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39995E+00    rms(broyden)= 0.39995E+00
  rms(prec ) = 0.46608E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6989
  2.4201  2.1431  2.1431  1.6685  1.6685  1.5760  1.2015  1.2015  1.2949  1.2949
  0.3050  0.6855  0.6855  0.7146  0.7146  0.7564  0.7564  0.5413  0.5413  0.6603
  0.6603  0.6557  0.6557  0.5420  0.5420  0.4760  0.4760  0.1998  0.1998  0.0097
  0.0100  0.0387  0.0387  0.0795  0.1288  0.1288  0.2557  0.2557  0.2990  0.2990
  0.1819  0.2463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.59557498
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256362.76909262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.57939417
  PAW double counting   =     57738.84287404   -57872.05749057
  entropy T*S    EENTRO =        -0.15567814
  eigenvalues    EBANDS =     -7040.09800030
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.62855638 eV

  energy without entropy =    -1272.47287824  energy(sigma->0) =    -1272.55071731


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




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


    POTLOK:  cpu time      1.1041: real time      1.1105
    SETDIJ:  cpu time      0.0135: real time      0.0136
     EDDAV:  cpu time    458.2097: real time    462.1087
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4351: real time      8.5017
    MIXING:  cpu time      0.1781: real time      0.1791
    --------------------------------------------
      LOOP:  cpu time    467.9431: real time    471.9160

 eigenvalue-minimisations  :  8332
 total energy-change (2. order) :-0.9535943E-01  (-0.2402725E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8067213 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.725456     -1.625306 electrons x Angstroem
 Tr[quadrupol]     -7691.058437

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.076756 eV
 added-field ion interaction         52.363716 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46844E+00    rms(broyden)= 0.46844E+00
  rms(prec ) = 0.55695E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6968
  2.4225  2.1230  2.1230  1.7577  1.7577  1.5150  1.5150  1.2123  1.2123  1.1173
  0.7848  0.7848  0.1852  0.7292  0.7292  0.7261  0.7261  0.6883  0.6883  0.6707
  0.6707  0.5126  0.5126  0.5614  0.5614  0.1814  0.1814  0.2961  0.2961  0.4479
  0.4077  0.3243  0.3243  0.0074  0.0140  0.0346  0.0346  0.1759  0.1759  0.1231
  0.1231  0.2522  0.2748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       471.09660349
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256362.02541387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.51116261
  PAW double counting   =     57725.74222395   -57858.94222116
  entropy T*S    EENTRO =        -0.16870716
  eigenvalues    EBANDS =     -7041.37142575
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.72391581 eV

  energy without entropy =    -1272.55520865  energy(sigma->0) =    -1272.63956223


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




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


    POTLOK:  cpu time      1.1027: real time      1.1085
    SETDIJ:  cpu time      0.0134: real time      0.0134
     EDDAV:  cpu time    497.2419: real time    501.3661
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      8.4825: real time      8.5390
    MIXING:  cpu time      0.1818: real time      0.1827
    --------------------------------------------
      LOOP:  cpu time    507.0250: real time    511.2124

 eigenvalue-minimisations  :  9232
 total energy-change (2. order) :-0.2476672E-01  (-0.2329679E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8053840 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.726367     -1.627348 electrons x Angstroem
 Tr[quadrupol]     -7691.078453

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.076949 eV
 added-field ion interaction         52.429513 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49213E+00    rms(broyden)= 0.49212E+00
  rms(prec ) = 0.58389E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6953
  2.4749  2.1313  2.1313  1.6332  1.6332  1.5635  1.5170  1.2076  1.2076  1.0884
  0.8271  0.8271  0.2969  0.6895  0.6895  0.7919  0.7919  0.3034  0.3034  0.6952
  0.6952  0.6737  0.6737  0.6693  0.6693  0.4807  0.4807  0.2801  0.2801  0.3360
  0.3360  0.0522  0.0522  0.0170  0.0094  0.0316  0.1204  0.1204  0.1786  0.1786
  0.2368  0.4220  0.4220  0.3735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       471.16220755
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256362.02269958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.50591295
  PAW double counting   =     57723.35174104   -57856.54834634
  entropy T*S    EENTRO =        -0.17077497
  eigenvalues    EBANDS =     -7041.46058525
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.74868253 eV

  energy without entropy =    -1272.57790756  energy(sigma->0) =    -1272.66329505


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




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


    POTLOK:  cpu time      1.1008: real time      1.1064
    SETDIJ:  cpu time      0.0150: real time      0.0151
     EDDAV:  cpu time    472.7921: real time    476.7491
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      8.5014: real time      8.5587
    MIXING:  cpu time      0.1684: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time    482.5804: real time    486.6015

 eigenvalue-minimisations  :  8696
 total energy-change (2. order) : 0.3006841E-01  (-0.5391452E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8097740 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.724409     -1.622961 electrons x Angstroem
 Tr[quadrupol]     -7691.061830

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.076535 eV
 added-field ion interaction         52.288159 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47148E+00    rms(broyden)= 0.47148E+00
  rms(prec ) = 0.55522E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7112
  2.3957  2.1082  2.1082  1.9295  1.9295  1.6162  1.1536  1.1536  1.0282  1.0282
  0.8444  0.8444  0.6494  0.6494  0.7592  0.7592  0.7201  0.7201  0.6215  0.5360
  0.5360  0.4440  0.4440  0.4215  0.4215  0.4024  0.4024  0.3957  0.1358  0.1407
  0.1407  0.1756  0.1756  0.0232  0.0232  0.0052  0.0661  0.0981  0.1915  0.2506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       471.02126738
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256361.97579534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.50514688
  PAW double counting   =     57722.93174784   -57856.12896877
  entropy T*S    EENTRO =        -0.16432218
  eigenvalues    EBANDS =     -7041.34155202
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.71861412 eV

  energy without entropy =    -1272.55429195  energy(sigma->0) =    -1272.63645304


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




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


    POTLOK:  cpu time      1.1055: real time      1.1110
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time    566.0710: real time    570.9593
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4302: real time      8.4848
    MIXING:  cpu time      0.1636: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time    575.7836: real time    580.7327

 eigenvalue-minimisations  : 10892
 total energy-change (2. order) : 0.1847188E+00  (-0.4068440E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8521663 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.706274     -1.582330 electrons x Angstroem
 Tr[quadrupol]     -7690.935581

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072751 eV
 added-field ion interaction         50.979146 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25663E+00    rms(broyden)= 0.25663E+00
  rms(prec ) = 0.27607E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7053
  2.3792  2.0929  2.0929  1.9330  1.9330  1.6183  1.1150  1.1150  1.1358  1.1358
  0.8933  0.8933  0.5982  0.5982  0.7927  0.7927  0.4967  0.4967  0.5734  0.5734
  0.6482  0.6482  0.5868  0.1729  0.4246  0.4246  0.4069  0.4069  0.3463  0.3463
  0.1548  0.1548  0.2292  0.2292  0.0044  0.0234  0.0234  0.0766  0.0766  0.1517
  0.1237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.71603928
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256362.50142572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.53378372
  PAW double counting   =     57735.60158342   -57868.81670976
  entropy T*S    EENTRO =        -0.15163998
  eigenvalues    EBANDS =     -7039.34938834
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.53389530 eV

  energy without entropy =    -1272.38225532  energy(sigma->0) =    -1272.45807531


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




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


    POTLOK:  cpu time      1.1119: real time      1.1175
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time    442.2859: real time    445.9560
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4661: real time      8.5236
    MIXING:  cpu time      0.1690: real time      0.1698
    --------------------------------------------
      LOOP:  cpu time    452.0470: real time    455.7811

 eigenvalue-minimisations  :  8024
 total energy-change (2. order) :-0.5119784E-01  (-0.1074115E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8295257 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.713846     -1.599295 electrons x Angstroem
 Tr[quadrupol]     -7691.098641

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074319 eV
 added-field ion interaction         51.525697 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35649E+00    rms(broyden)= 0.35649E+00
  rms(prec ) = 0.40718E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7305
  2.3731  2.1460  2.1460  1.8066  1.8066  1.5704  1.5704  1.5105  1.1703  1.1703
  0.7720  0.7720  0.8749  0.8519  0.8519  0.5575  0.5575  0.7320  0.7320  0.5363
  0.5363  0.6250  0.6250  0.5210  0.4376  0.4376  0.3749  0.3749  0.3986  0.3986
  0.1215  0.1332  0.1332  0.2070  0.2070  0.2092  0.2092  0.0239  0.0239  0.0105
  0.0965  0.0704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.26102168
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256363.25888612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.52464927
  PAW double counting   =     57732.77689206   -57865.98484424
  entropy T*S    EENTRO =        -0.15808759
  eigenvalues    EBANDS =     -7039.17970026
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.58509314 eV

  energy without entropy =    -1272.42700555  energy(sigma->0) =    -1272.50604935


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




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


    POTLOK:  cpu time      1.1028: real time      1.1119
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time    613.6694: real time    618.7932
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4346: real time      8.4918
    MIXING:  cpu time      0.1695: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time    623.3908: real time    628.5823

 eigenvalue-minimisations  : 11964
 total energy-change (2. order) :-0.1203397E+00  (-0.1145195E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8086353 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.722895     -1.619569 electrons x Angstroem
 Tr[quadrupol]     -7691.340689

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.076215 eV
 added-field ion interaction         52.178890 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46617E+00    rms(broyden)= 0.46617E+00
  rms(prec ) = 0.54675E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7422
  2.3651  2.1485  2.1485  1.7308  1.7308  1.8206  1.8206  1.5233  1.1657  1.1657
  0.8029  0.8029  0.9164  0.8604  0.8604  0.7324  0.7324  0.7547  0.7547  0.6908
  0.5342  0.5342  0.4850  0.4850  0.5220  0.5220  0.1472  0.1472  0.4229  0.4229
  0.3556  0.3556  0.3476  0.2273  0.2273  0.0740  0.1675  0.1675  0.1175  0.0668
  0.0244  0.0244  0.0093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.91231875
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256364.81229213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.53282723
  PAW double counting   =     57731.93997299   -57865.14361039
  entropy T*S    EENTRO =        -0.15845442
  eigenvalues    EBANDS =     -7038.41005698
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.70543288 eV

  energy without entropy =    -1272.54697846  energy(sigma->0) =    -1272.62620567


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




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


    POTLOK:  cpu time      1.1030: real time      1.1085
    SETDIJ:  cpu time      0.0163: real time      0.0163
     EDDAV:  cpu time    466.5589: real time    470.4115
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      8.5566: real time      8.6358
    MIXING:  cpu time      0.1804: real time      0.1812
    --------------------------------------------
      LOOP:  cpu time    476.4178: real time    480.3559

 eigenvalue-minimisations  :  8552
 total energy-change (2. order) : 0.6348980E-01  (-0.1752486E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8208280 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717630     -1.607773 electrons x Angstroem
 Tr[quadrupol]     -7691.442982

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075109 eV
 added-field ion interaction         51.798855 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42607E+00    rms(broyden)= 0.42607E+00
  rms(prec ) = 0.48690E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7535
  2.3708  2.2075  2.2075  1.8175  1.8175  1.8349  1.8349  1.5020  0.9525  0.9525
  1.0958  1.0958  0.8399  0.8399  0.8680  0.8397  0.8397  0.7679  0.7679  0.7063
  0.5830  0.5830  0.5117  0.5117  0.5704  0.5704  0.4978  0.1099  0.1367  0.1367
  0.3822  0.3822  0.3006  0.3006  0.3497  0.2561  0.2561  0.0073  0.0257  0.0257
  0.0729  0.0729  0.1758  0.1758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.53338990
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256365.72298286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.52832176
  PAW double counting   =     57727.45435482   -57860.65843926
  entropy T*S    EENTRO =        -0.14994853
  eigenvalues    EBANDS =     -7037.06050098
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.64194308 eV

  energy without entropy =    -1272.49199455  energy(sigma->0) =    -1272.56696882


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




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


    POTLOK:  cpu time      1.1021: real time      1.1078
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time    488.9747: real time    493.0166
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      8.4128: real time      8.4818
    MIXING:  cpu time      0.1662: real time      0.1671
    --------------------------------------------
      LOOP:  cpu time    498.6723: real time    502.7899

 eigenvalue-minimisations  :  9064
 total energy-change (2. order) :-0.9831361E-02  (-0.2127907E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8202368 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.718028     -1.608664 electrons x Angstroem
 Tr[quadrupol]     -7691.619454

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075192 eV
 added-field ion interaction         51.827567 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43596E+00    rms(broyden)= 0.43596E+00
  rms(prec ) = 0.49754E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7738
  2.4437  2.0975  2.0975  1.9515  1.9515  1.5057  1.5057  1.4434  1.0528  1.0528
  1.0669  1.0669  0.7633  0.7633  0.9309  0.9309  0.7819  0.7819  0.1871  0.6051
  0.6051  0.6302  0.6302  0.4060  0.4060  0.4931  0.4931  0.3694  0.3694  0.1243
  0.1243  0.0069  0.0141  0.0141  0.0745  0.1346  0.1346  0.1910  0.3374  0.4123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.56201778
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256367.34442820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.54562559
  PAW double counting   =     57730.67076229   -57863.88093656
  entropy T*S    EENTRO =        -0.14930960
  eigenvalues    EBANDS =     -7035.48936782
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.65177444 eV

  energy without entropy =    -1272.50246485  energy(sigma->0) =    -1272.57711965


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




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


    POTLOK:  cpu time      1.0999: real time      1.1075
    SETDIJ:  cpu time      0.0145: real time      0.0146
     EDDAV:  cpu time    625.4484: real time    630.7549
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      8.5838: real time      8.6424
    MIXING:  cpu time      0.1632: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time    635.3124: real time    640.6860

 eigenvalue-minimisations  : 12192
 total energy-change (2. order) :-0.3365913E+01  (-0.7402575E+00)
 number of electron     640.0000010 magnetization 
 augmentation part       18.6647934 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.793282     -1.777263 electrons x Angstroem
 Tr[quadrupol]     -7693.079645

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.091779 eV
 added-field ion interaction         57.259424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17920E+01    rms(broyden)= 0.17920E+01
  rms(prec ) = 0.22459E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7572
  2.4384  2.0827  2.0827  1.8882  1.8882  1.5279  1.5279  1.3998  1.0543  1.0543
  1.1902  1.1902  0.8163  0.8163  0.1953  0.7810  0.7810  0.8220  0.8220  0.4651
  0.4651  0.6390  0.6390  0.5622  0.5622  0.1262  0.1262  0.3596  0.3596  0.0188
  0.0188  0.0082  0.0382  0.1409  0.1409  0.1071  0.1531  0.4904  0.4904  0.3870
  0.3870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       475.97728759
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256374.84725500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.53706273
  PAW double counting   =     57724.13426126   -57857.31454127
  entropy T*S    EENTRO =        -0.21469718
  eigenvalues    EBANDS =     -7036.72366734
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1276.01768714 eV

  energy without entropy =    -1275.80298996  energy(sigma->0) =    -1275.91033855


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




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


    POTLOK:  cpu time      1.1023: real time      1.1092
    SETDIJ:  cpu time      0.0135: real time      0.0135
     EDDAV:  cpu time    455.8209: real time    459.6190
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.6024: real time      8.6628
    MIXING:  cpu time      0.1764: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time    465.7180: real time    469.5843

 eigenvalue-minimisations  :  8284
 total energy-change (2. order) : 0.1563057E+01  (-0.1575576E+00)
 number of electron     640.0000010 magnetization 
 augmentation part       18.6923600 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.770209     -1.725570 electrons x Angstroem
 Tr[quadrupol]     -7692.824929

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.086518 eV
 added-field ion interaction         55.594018 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13593E+01    rms(broyden)= 0.13593E+01
  rms(prec ) = 0.16900E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7475
  2.4410  2.1046  2.1046  1.8850  1.8850  1.5243  1.5243  1.4160  1.0851  1.0851
  1.0815  1.0815  0.8332  0.8332  0.8629  0.8629  0.7822  0.7822  0.2219  0.2219
  0.6532  0.6532  0.5671  0.5671  0.4733  0.4733  0.3814  0.3814  0.5048  0.5048
  0.4120  0.3612  0.1092  0.1092  0.1502  0.1502  0.1206  0.1206  0.0536  0.0109
  0.0109  0.0100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       474.31714290
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256374.86674272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.58016737
  PAW double counting   =     57736.92130739   -57870.12070040
  entropy T*S    EENTRO =        -0.17017000
  eigenvalues    EBANDS =     -7033.54949703
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1274.45463042 eV

  energy without entropy =    -1274.28446042  energy(sigma->0) =    -1274.36954542


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




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


    POTLOK:  cpu time      1.1040: real time      1.1097
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time    568.2056: real time    573.1968
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4558: real time      8.5209
    MIXING:  cpu time      0.1764: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time    577.9547: real time    583.0175

 eigenvalue-minimisations  : 10864
 total energy-change (2. order) : 0.9135511E+00  (-0.7260252E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.7295805 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.752500     -1.685895 electrons x Angstroem
 Tr[quadrupol]     -7692.511892

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082585 eV
 added-field ion interaction         54.315770 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10360E+01    rms(broyden)= 0.10360E+01
  rms(prec ) = 0.12719E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7382
  2.4416  2.1067  2.1067  1.8822  1.8822  1.6000  1.6000  1.5096  1.1187  1.1187
  1.0152  1.0152  0.8727  0.8727  0.7360  0.7360  0.8197  0.8197  0.6992  0.6992
  0.5787  0.5787  0.4908  0.4908  0.4014  0.4014  0.4554  0.4554  0.3986  0.3986
  0.1430  0.1430  0.1418  0.1418  0.1540  0.1540  0.1864  0.1297  0.1297  0.0103
  0.0103  0.0352  0.0594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.04282767
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256372.95121574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.56284036
  PAW double counting   =     57735.23961708   -57868.44533635
  entropy T*S    EENTRO =        -0.16502650
  eigenvalues    EBANDS =     -7033.25864787
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1273.54107929 eV

  energy without entropy =    -1273.37605278  energy(sigma->0) =    -1273.45856604


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      1.1022: real time      1.1085
    SETDIJ:  cpu time      0.0157: real time      0.0157
     EDDAV:  cpu time    611.2623: real time    616.3492
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.3878: real time      8.4429
    MIXING:  cpu time      0.1779: real time      0.1787
    --------------------------------------------
      LOOP:  cpu time    620.9483: real time    626.0975

 eigenvalue-minimisations  : 11960
 total energy-change (2. order) : 0.9913535E+00  (-0.6942258E+00)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8962871 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.690087     -1.546065 electrons x Angstroem
 Tr[quadrupol]     -7691.160559

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.069454 eV
 added-field ion interaction         49.810767 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15744E+00    rms(broyden)= 0.15740E+00
  rms(prec ) = 0.18562E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7479
  2.4417  2.1426  2.1426  1.8979  1.8979  1.6663  1.5115  1.5115  1.3476  1.1495
  1.1495  0.4011  0.8330  0.8330  0.9026  0.9026  0.8623  0.8623  0.7173  0.7173
  0.5938  0.5938  0.5897  0.5897  0.4740  0.4740  0.2744  0.2744  0.4660  0.4660
  0.3526  0.3526  0.4060  0.0715  0.1445  0.1445  0.0120  0.0120  0.0368  0.0581
  0.1147  0.1147  0.2136  0.1880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.55095671
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256364.08712025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.47516505
  PAW double counting   =     57720.54439651   -57853.75759066
  entropy T*S    EENTRO =        -0.06742882
  eigenvalues    EBANDS =     -7036.64196640
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.54972579 eV

  energy without entropy =    -1272.48229697  energy(sigma->0) =    -1272.51601138


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      1.1033: real time      1.1093
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time    436.8061: real time    440.4533
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4226: real time      8.4766
    MIXING:  cpu time      0.1649: real time      0.1658
    --------------------------------------------
      LOOP:  cpu time    446.5116: real time    450.2200

 eigenvalue-minimisations  :  7872
 total energy-change (2. order) : 0.4136356E-01  (-0.2727965E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8727293 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.701982     -1.572716 electrons x Angstroem
 Tr[quadrupol]     -7691.616047

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071869 eV
 added-field ion interaction         50.669388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16482E+00    rms(broyden)= 0.16482E+00
  rms(prec ) = 0.16790E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7922
  2.4075  2.2674  2.2674  1.9015  1.8021  1.8021  1.6205  1.6205  1.2892  1.2892
  1.1386  1.1386  0.9242  0.9242  0.8450  0.8450  0.6142  0.6142  0.2008  0.3587
  0.3587  0.6028  0.6028  0.5907  0.5907  0.5084  0.5084  0.4413  0.3275  0.3275
  0.3223  0.1110  0.1698  0.1066  0.1066  0.0336  0.0336  0.0107  0.0323  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.40716238
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256366.36277000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.43391434
  PAW double counting   =     57717.13300339   -57850.34185904
  entropy T*S    EENTRO =        -0.13229918
  eigenvalues    EBANDS =     -7035.07937619
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.50836223 eV

  energy without entropy =    -1272.37606305  energy(sigma->0) =    -1272.44221264


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      1.1039: real time      1.1123
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time    469.8569: real time    473.7676
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4637: real time      8.5277
    MIXING:  cpu time      0.1659: real time      0.1669
    --------------------------------------------
      LOOP:  cpu time    479.6054: real time    483.5895

 eigenvalue-minimisations  :  8616
 total energy-change (2. order) : 0.2243228E-02  (-0.8609566E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8740899 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.702460     -1.573786 electrons x Angstroem
 Tr[quadrupol]     -7691.732813

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071967 eV
 added-field ion interaction         50.703868 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16105E+00    rms(broyden)= 0.16105E+00
  rms(prec ) = 0.16390E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  2.4919  2.2694  2.2694  1.8408  1.8408  1.9383  1.2956  1.2956  1.6752  1.5666
  1.2687  1.2687  0.8861  0.8861  0.8901  0.8901  0.6017  0.6017  0.3950  0.3950
  0.6118  0.6118  0.6311  0.5557  0.5557  0.4981  0.4981  0.4450  0.3297  0.2897
  0.2897  0.1024  0.1024  0.1587  0.1234  0.1234  0.0549  0.0549  0.0268  0.0268
  0.0138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.44154412
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256367.37979983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.44526256
  PAW double counting   =     57722.44928410   -57855.66073738
  entropy T*S    EENTRO =        -0.13186547
  eigenvalues    EBANDS =     -7034.10366917
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.50611900 eV

  energy without entropy =    -1272.37425353  energy(sigma->0) =    -1272.44018627


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      1.1046: real time      1.1111
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time    579.8712: real time    584.6606
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.3990: real time      8.4573
    MIXING:  cpu time      0.1697: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time    589.5578: real time    594.4130

 eigenvalue-minimisations  : 11168
 total energy-change (2. order) :-0.1827346E-01  (-0.1930194E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8933995 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.694093     -1.555042 electrons x Angstroem
 Tr[quadrupol]     -7691.873366

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.070263 eV
 added-field ion interaction         50.099974 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14768E+00    rms(broyden)= 0.14768E+00
  rms(prec ) = 0.16832E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8199
  2.5203  2.2832  2.2832  2.1597  1.8492  1.8492  1.7184  1.5464  1.3033  1.3033
  1.3620  1.3620  1.0023  0.8703  0.8703  0.8004  0.8004  0.6479  0.6479  0.7655
  0.4257  0.4257  0.5964  0.5964  0.5670  0.5670  0.5035  0.5035  0.4781  0.2226
  0.2226  0.3163  0.3163  0.2904  0.1250  0.1250  0.0799  0.0799  0.0119  0.0119
  0.0050  0.0222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.83935418
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256368.91857570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.44951603
  PAW double counting   =     57724.61064602   -57857.83084022
  entropy T*S    EENTRO =        -0.08018753
  eigenvalues    EBANDS =     -7032.02816733
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.52439247 eV

  energy without entropy =    -1272.44420494  energy(sigma->0) =    -1272.48429870


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      1.1041: real time      1.1095
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time    487.7396: real time    491.7730
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      8.4340: real time      8.5018
    MIXING:  cpu time      0.1708: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time    497.4632: real time    501.5709

 eigenvalue-minimisations  :  9128
 total energy-change (2. order) :-0.3959467E-01  (-0.1392664E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9045415 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.686807     -1.538718 electrons x Angstroem
 Tr[quadrupol]     -7691.835701

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.068795 eV
 added-field ion interaction         49.574041 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17152E+00    rms(broyden)= 0.17152E+00
  rms(prec ) = 0.21078E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8291
  2.5296  2.2503  2.2503  2.1540  2.0194  2.0194  1.7119  1.5416  1.2827  1.2827
  1.3398  1.3398  0.9460  0.9460  0.9952  0.9001  0.9001  0.6407  0.6407  0.7548
  0.6610  0.6610  0.5664  0.5664  0.5739  0.5739  0.5194  0.5194  0.4830  0.3676
  0.3213  0.3213  0.2505  0.2505  0.1381  0.1381  0.1316  0.0579  0.0579  0.0149
  0.0163  0.0163  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.31488922
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256368.62300589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.43048070
  PAW double counting   =     57722.90872277   -57856.12940809
  entropy T*S    EENTRO =        -0.04765040
  eigenvalues    EBANDS =     -7031.85187752
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.56398714 eV

  energy without entropy =    -1272.51633674  energy(sigma->0) =    -1272.54016194


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      1.1014: real time      1.1081
    SETDIJ:  cpu time      0.0142: real time      0.0142
     EDDAV:  cpu time    457.0682: real time    460.8445
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4018: real time      8.4590
    MIXING:  cpu time      0.1788: real time      0.1797
    --------------------------------------------
      LOOP:  cpu time    466.7667: real time    470.6079

 eigenvalue-minimisations  :  8256
 total energy-change (2. order) : 0.3867316E-02  (-0.8225656E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9032777 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.687318     -1.539862 electrons x Angstroem
 Tr[quadrupol]     -7691.843802

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.068898 eV
 added-field ion interaction         49.610906 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17023E+00    rms(broyden)= 0.17023E+00
  rms(prec ) = 0.20848E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8123
  2.5803  2.2293  2.2293  2.1548  2.0263  2.0263  1.6970  1.5380  1.2684  1.2684
  1.3397  1.3397  0.9635  0.9635  0.9966  0.9106  0.9106  0.6407  0.6407  0.7457
  0.6703  0.6703  0.5705  0.5705  0.5873  0.5873  0.5148  0.5148  0.4728  0.3577
  0.3199  0.3199  0.2558  0.2558  0.1249  0.1249  0.1327  0.0225  0.0097  0.0097
  0.0482  0.0482  0.0423  0.0423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.35165152
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256368.64989304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.42988554
  PAW double counting   =     57722.81668728   -57856.03713204
  entropy T*S    EENTRO =        -0.04932909
  eigenvalues    EBANDS =     -7031.85585205
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.56011982 eV

  energy without entropy =    -1272.51079073  energy(sigma->0) =    -1272.53545528


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      1.1016: real time      1.1079
    SETDIJ:  cpu time      0.0140: real time      0.0140
     EDDAV:  cpu time    470.2369: real time    474.2721
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.5053: real time      8.5659
    MIXING:  cpu time      0.1745: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time    480.0348: real time    484.1380

 eigenvalue-minimisations  :  8672
 total energy-change (2. order) :-0.7278235E-02  (-0.2982895E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9045150 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.686323     -1.537634 electrons x Angstroem
 Tr[quadrupol]     -7691.836638

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.068699 eV
 added-field ion interaction         49.539139 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17332E+00    rms(broyden)= 0.17332E+00
  rms(prec ) = 0.21340E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8508
  2.5752  2.0193  2.0193  2.1982  2.1982  2.1315  1.7234  1.7234  1.5649  1.5649
  1.0428  1.0428  1.3242  0.7930  0.7930  0.8212  0.8212  0.7755  0.7755  0.7071
  0.7071  0.5858  0.5858  0.1966  0.1966  0.5094  0.4477  0.4477  0.3842  0.2542
  0.2542  0.2489  0.2489  0.1234  0.1234  0.0041  0.0027  0.0252  0.0252  0.0450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.28008403
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256368.65854903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.43079354
  PAW double counting   =     57723.19381153   -57856.41522677
  entropy T*S    EENTRO =        -0.04610798
  eigenvalues    EBANDS =     -7031.78606545
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.56739806 eV

  energy without entropy =    -1272.52129007  energy(sigma->0) =    -1272.54434407


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      1.1032: real time      1.1114
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time    582.3834: real time    587.2966
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.5285: real time      8.5896
    MIXING:  cpu time      0.1616: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time    592.1900: real time    597.1734

 eigenvalue-minimisations  : 11144
 total energy-change (2. order) : 0.6637923E-01  (-0.2238556E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8493686 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.710025     -1.590735 electrons x Angstroem
 Tr[quadrupol]     -7691.797592

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073525 eV
 added-field ion interaction         51.249910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19496E+00    rms(broyden)= 0.19496E+00
  rms(prec ) = 0.22605E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8556
  2.5778  2.2290  2.2290  2.1162  2.0066  2.0066  1.7720  1.7720  1.1491  1.1491
  1.5216  1.5216  1.3816  0.8451  0.8451  0.8542  0.8542  0.7652  0.7652  0.7087
  0.7087  0.5909  0.5909  0.2283  0.2283  0.5658  0.5658  0.4093  0.4093  0.2014
  0.2014  0.3184  0.3184  0.3303  0.1223  0.1223  0.0090  0.0090  0.0177  0.0177
  0.0429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.98602757
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256367.53926164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.44231085
  PAW double counting   =     57724.32825327   -57857.53107888
  entropy T*S    EENTRO =        -0.16373798
  eigenvalues    EBANDS =     -7034.45739409
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.50101882 eV

  energy without entropy =    -1272.33728084  energy(sigma->0) =    -1272.41914983


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      1.1031: real time      1.1092
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time    524.6711: real time    529.1312
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4280: real time      8.4876
    MIXING:  cpu time      0.1694: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time    534.3870: real time    538.9144

 eigenvalue-minimisations  :  9880
 total energy-change (2. order) :-0.8785100E-01  (-0.2955714E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9073371 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.681492     -1.526809 electrons x Angstroem
 Tr[quadrupol]     -7691.570622

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067735 eV
 added-field ion interaction         49.190375 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18047E+00    rms(broyden)= 0.18047E+00
  rms(prec ) = 0.22982E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8619
  2.5626  2.2141  2.2141  2.0564  2.0564  2.0898  1.8232  1.8232  1.2329  1.2329
  1.4694  1.4694  1.2965  1.2965  0.8092  0.8092  0.8034  0.8034  0.7432  0.7432
  0.6409  0.6409  0.7061  0.7061  0.2080  0.2080  0.5097  0.5097  0.4102  0.4102
  0.2081  0.2081  0.3474  0.2948  0.2948  0.1276  0.1276  0.0066  0.0066  0.0188
  0.0188  0.0434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       467.93228386
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256367.00474927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.44529300
  PAW double counting   =     57726.46266841   -57859.68526203
  entropy T*S    EENTRO =        -0.03121947
  eigenvalues    EBANDS =     -7033.14174639
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.58886982 eV

  energy without entropy =    -1272.55765035  energy(sigma->0) =    -1272.57326009


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      1.1003: real time      1.1076
    SETDIJ:  cpu time      0.0149: real time      0.0150
     EDDAV:  cpu time    458.9022: real time    462.8445
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4559: real time      8.5163
    MIXING:  cpu time      0.1809: real time      0.1818
    --------------------------------------------
      LOOP:  cpu time    468.6566: real time    472.6676

 eigenvalue-minimisations  :  8468
 total energy-change (2. order) : 0.6487836E-01  (-0.7407852E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8983342 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.690158     -1.546226 electrons x Angstroem
 Tr[quadrupol]     -7691.673731

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.069468 eV
 added-field ion interaction         49.815950 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15499E+00    rms(broyden)= 0.15499E+00
  rms(prec ) = 0.19052E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8728
  2.5687  2.2436  2.2436  2.0996  2.0996  1.9927  1.9927  1.2245  1.2245  1.7967
  1.5329  1.5329  1.3735  1.3735  0.7462  0.7462  0.7720  0.7720  0.8064  0.8064
  0.8008  0.7298  0.7298  0.6099  0.6099  0.2421  0.2421  0.5676  0.5676  0.4089
  0.4089  0.1954  0.1954  0.3100  0.3100  0.3026  0.1294  0.1294  0.0083  0.0083
  0.0151  0.0151  0.0460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.55612448
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256366.82567822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.42097044
  PAW double counting   =     57724.35990399   -57857.57167733
  entropy T*S    EENTRO =        -0.05513363
  eigenvalues    EBANDS =     -7033.84236326
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.52399146 eV

  energy without entropy =    -1272.46885783  energy(sigma->0) =    -1272.49642465


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      1.0998: real time      1.1056
    SETDIJ:  cpu time      0.0159: real time      0.0160
     EDDAV:  cpu time    495.3538: real time    499.8829
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4321: real time      8.4954
    MIXING:  cpu time      0.1767: real time      0.1775
    --------------------------------------------
      LOOP:  cpu time    505.0808: real time    509.6799

 eigenvalue-minimisations  :  9160
 total energy-change (2. order) : 0.2082978E-01  (-0.2728501E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8946290 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.693838     -1.554470 electrons x Angstroem
 Tr[quadrupol]     -7691.713443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.070211 eV
 added-field ion interaction         50.081558 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14029E+00    rms(broyden)= 0.14029E+00
  rms(prec ) = 0.16949E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8729
  2.5685  2.2439  2.2439  2.0739  2.0739  1.9896  1.9896  1.2547  1.2547  1.8077
  1.5430  1.5430  1.3797  1.3797  0.8426  0.8426  0.8651  0.8651  0.2382  0.2382
  0.8104  0.8104  0.7805  0.7393  0.7393  0.6162  0.6162  0.5904  0.5904  0.1512
  0.1512  0.0101  0.0101  0.0092  0.0208  0.0496  0.1385  0.1385  0.4012  0.4012
  0.3553  0.3553  0.3433  0.3433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.82099029
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256366.72271283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.41576018
  PAW double counting   =     57723.46142348   -57856.67018084
  entropy T*S    EENTRO =        -0.06700507
  eigenvalues    EBANDS =     -7034.17529898
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.50316169 eV

  energy without entropy =    -1272.43615662  energy(sigma->0) =    -1272.46965915


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      1.1022: real time      1.1081
    SETDIJ:  cpu time      0.0195: real time      0.0195
     EDDAV:  cpu time    488.9204: real time    493.3924
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4175: real time      8.4720
    MIXING:  cpu time      0.1745: real time      0.1753
    --------------------------------------------
      LOOP:  cpu time    498.6364: real time    503.1698

 eigenvalue-minimisations  :  9076
 total energy-change (2. order) :-0.2359111E-01  (-0.2167388E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9001078 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.690119     -1.546137 electrons x Angstroem
 Tr[quadrupol]     -7691.586008

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.069460 eV
 added-field ion interaction         49.813084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15765E+00    rms(broyden)= 0.15765E+00
  rms(prec ) = 0.19546E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9092
  2.5737  2.2641  2.1683  2.1410  2.1410  2.0034  2.0034  1.7741  1.7741  1.6975
  1.6975  0.7374  0.7374  0.8639  0.8639  1.0885  0.9809  0.9809  0.7459  0.7459
  0.8333  0.6899  0.6899  0.7109  0.6059  0.5253  0.3927  0.3927  0.2779  0.2779
  0.1486  0.1486  0.2101  0.2101  0.1330  0.0447  0.0447  0.0403  0.0039  0.0039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.55326719
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256365.61720133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.40737039
  PAW double counting   =     57722.03424201   -57855.24355346
  entropy T*S    EENTRO =        -0.05112111
  eigenvalues    EBANDS =     -7035.04361854
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.52675279 eV

  energy without entropy =    -1272.47563168  energy(sigma->0) =    -1272.50119224


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      1.1029: real time      1.1087
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time    558.0880: real time    562.8502
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4881: real time      8.5482
    MIXING:  cpu time      0.1644: real time      0.1652
    --------------------------------------------
      LOOP:  cpu time    567.8595: real time    572.6886

 eigenvalue-minimisations  : 10648
 total energy-change (2. order) :-0.6782730E-01  (-0.1422388E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.9090055 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.681727     -1.527337 electrons x Angstroem
 Tr[quadrupol]     -7691.207146

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067782 eV
 added-field ion interaction         49.207392 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18688E+00    rms(broyden)= 0.18688E+00
  rms(prec ) = 0.23788E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9167
  2.6082  2.1095  2.1095  2.2483  2.1512  2.0379  2.0379  1.9817  1.9817  1.6651
  1.6651  0.8453  0.8453  1.0557  1.0557  1.1084  1.0204  0.7496  0.7496  0.6886
  0.6886  0.7120  0.7120  0.6548  0.6548  0.6498  0.5814  0.3931  0.3931  0.1368
  0.1368  0.2531  0.2531  0.1646  0.1646  0.1596  0.0596  0.0596  0.0319  0.0045
  0.0045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       467.94925376
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256362.73975419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.40121344
  PAW double counting   =     57722.25890696   -57855.47200898
  entropy T*S    EENTRO =        -0.02671427
  eigenvalues    EBANDS =     -7037.39933888
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.59458009 eV

  energy without entropy =    -1272.56786583  energy(sigma->0) =    -1272.58122296


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      1.1023: real time      1.1089
    SETDIJ:  cpu time      0.0170: real time      0.0170
     EDDAV:  cpu time    561.4743: real time    566.1641
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.5202: real time      8.5824
    MIXING:  cpu time      0.1658: real time      0.1668
    --------------------------------------------
      LOOP:  cpu time    571.2819: real time    576.0417

 eigenvalue-minimisations  : 10636
 total energy-change (2. order) : 0.9301065E-01  (-0.1692449E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8952948 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.694390     -1.555707 electrons x Angstroem
 Tr[quadrupol]     -7691.229898

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.070323 eV
 added-field ion interaction         50.121403 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14047E+00    rms(broyden)= 0.14047E+00
  rms(prec ) = 0.17175E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9124
  2.5717  2.1676  2.1676  2.2823  2.1864  2.1437  2.1437  1.8065  1.8065  1.5736
  1.5736  0.7784  0.7784  0.8876  0.8876  1.1452  1.0351  1.0351  1.0329  0.8155
  0.8155  0.7352  0.7352  0.6792  0.6792  0.6255  0.4380  0.4380  0.1609  0.1609
  0.4848  0.3722  0.2417  0.2417  0.2250  0.2250  0.0649  0.0649  0.0771  0.0325
  0.0014  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.86072318
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256362.07717699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.39309667
  PAW double counting   =     57720.63660413   -57853.84037050
  entropy T*S    EENTRO =        -0.06351581
  eigenvalues    EBANDS =     -7038.84479219
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.50156945 eV

  energy without entropy =    -1272.43805363  energy(sigma->0) =    -1272.46981154


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      1.0998: real time      1.1078
    SETDIJ:  cpu time      0.0191: real time      0.0196
     EDDAV:  cpu time    473.0842: real time    477.0419
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4112: real time      8.4680
    MIXING:  cpu time      0.1698: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time    482.7865: real time    486.8109

 eigenvalue-minimisations  :  8696
 total energy-change (2. order) : 0.2686935E-02  (-0.5593145E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8946571 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.694796     -1.556616 electrons x Angstroem
 Tr[quadrupol]     -7691.172478

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.070405 eV
 added-field ion interaction         50.150680 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13726E+00    rms(broyden)= 0.13726E+00
  rms(prec ) = 0.16760E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9091
  2.5716  2.1318  2.1318  2.3110  2.2062  2.1457  2.1457  1.8081  1.8081  1.5595
  1.5595  1.1951  1.1951  0.9726  0.9726  0.8233  0.8233  1.0517  1.0517  0.7831
  0.7831  0.6933  0.6933  0.6894  0.6894  0.4794  0.4794  0.5654  0.5654  0.3800
  0.3800  0.1502  0.1502  0.2462  0.2462  0.1802  0.1802  0.0137  0.1050  0.0055
  0.0282  0.0709  0.0709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.88991774
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256361.66850192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.39432416
  PAW double counting   =     57721.29768139   -57854.50184968
  entropy T*S    EENTRO =        -0.06559885
  eigenvalues    EBANDS =     -7039.27871743
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.49888251 eV

  energy without entropy =    -1272.43328366  energy(sigma->0) =    -1272.46608309


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      1.1037: real time      1.1105
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time    487.5628: real time    491.7031
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.3872: real time      8.4546
    MIXING:  cpu time      0.1755: real time      0.1770
    --------------------------------------------
      LOOP:  cpu time    497.2432: real time    501.4594

 eigenvalue-minimisations  :  9064
 total energy-change (2. order) : 0.1437934E-02  (-0.6674514E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8944080 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.695066     -1.557222 electrons x Angstroem
 Tr[quadrupol]     -7691.152437

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.070460 eV
 added-field ion interaction         50.170207 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13596E+00    rms(broyden)= 0.13596E+00
  rms(prec ) = 0.16576E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9020
  2.5728  2.1293  2.1293  2.2579  2.2579  2.1421  2.1421  1.8203  1.8203  1.6445
  1.6445  1.1920  1.1920  1.0441  1.0441  0.8431  0.8431  1.0103  1.0103  0.7789
  0.7789  0.6964  0.6964  0.6737  0.6737  0.5929  0.5929  0.4702  0.4702  0.2815
  0.2815  0.3552  0.3552  0.2485  0.2485  0.2733  0.1304  0.1304  0.0340  0.0652
  0.0652  0.0165  0.0165  0.0241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.90938992
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256361.49405125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.39419346
  PAW double counting   =     57721.43064792   -57854.63481259
  entropy T*S    EENTRO =        -0.06663750
  eigenvalues    EBANDS =     -7039.47003661
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.49744458 eV

  energy without entropy =    -1272.43080708  energy(sigma->0) =    -1272.46412583


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      1.0994: real time      1.1063
    SETDIJ:  cpu time      0.0151: real time      0.0152
     EDDAV:  cpu time    400.0689: real time    403.3775
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4120: real time      8.4719
    MIXING:  cpu time      0.1684: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time    409.7663: real time    413.1427

 eigenvalue-minimisations  :  6984
 total energy-change (2. order) : 0.8196783E-02  (-0.4266640E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8919642 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.696630     -1.560726 electrons x Angstroem
 Tr[quadrupol]     -7691.135304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.070777 eV
 added-field ion interaction         50.283084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12730E+00    rms(broyden)= 0.12730E+00
  rms(prec ) = 0.15311E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8903
  2.4130  2.4130  2.0749  2.0749  2.0817  2.0817  1.7608  1.7608  1.3919  1.3919
  0.8856  0.8856  1.2193  1.2193  1.0654  1.0654  1.0162  1.0162  0.9546  0.6260
  0.6260  0.7066  0.7066  0.6252  0.6252  0.4686  0.4686  0.4386  0.4386  0.2154
  0.2154  0.1575  0.1575  0.1717  0.0362  0.0362  0.0098  0.0098  0.0587  0.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.02194998
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256361.27524834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.39447491
  PAW double counting   =     57721.31975105   -57854.52311720
  entropy T*S    EENTRO =        -0.07406108
  eigenvalues    EBANDS =     -7039.78685918
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.48924779 eV

  energy without entropy =    -1272.41518672  energy(sigma->0) =    -1272.45221725


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      1.1012: real time      1.1084
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time    478.4697: real time    482.4429
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      8.4698: real time      8.5291
    MIXING:  cpu time      0.1646: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time    488.2212: real time    492.2616

 eigenvalue-minimisations  :  8816
 total energy-change (2. order) : 0.1492775E-02  (-0.7812167E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8912055 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.697160     -1.561913 electrons x Angstroem
 Tr[quadrupol]     -7691.091761

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.070885 eV
 added-field ion interaction         50.321344 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12551E+00    rms(broyden)= 0.12551E+00
  rms(prec ) = 0.14989E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8992
  2.4355  2.4355  2.1022  2.1022  2.0359  2.0359  1.7482  1.7482  1.4723  1.4723
  1.0142  1.0142  1.1532  1.1532  1.1533  1.0789  1.0789  0.9811  0.9811  0.7358
  0.7358  0.7879  0.7879  0.6299  0.5782  0.5407  0.5407  0.4245  0.4245  0.3537
  0.1457  0.1457  0.2044  0.2044  0.1782  0.0588  0.0588  0.0082  0.0082  0.0812
  0.0374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.06010184
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256360.83909071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.39162444
  PAW double counting   =     57719.97200447   -57853.17384245
  entropy T*S    EENTRO =        -0.07666910
  eigenvalues    EBANDS =     -7040.25574557
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.48775502 eV

  energy without entropy =    -1272.41108592  energy(sigma->0) =    -1272.44942047


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      1.1018: real time      1.1081
    SETDIJ:  cpu time      0.0170: real time      0.0171
     EDDAV:  cpu time    485.2117: real time    489.3109
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.3938: real time      8.4496
    MIXING:  cpu time      0.1679: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time    494.8946: real time    499.0570

 eigenvalue-minimisations  :  8816
 total energy-change (2. order) : 0.6848225E-02  (-0.1545319E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8895117 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.698684     -1.565327 electrons x Angstroem
 Tr[quadrupol]     -7690.932065

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071195 eV
 added-field ion interaction         50.431344 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11797E+00    rms(broyden)= 0.11797E+00
  rms(prec ) = 0.13981E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9069
  2.5500  2.4066  2.1396  2.0455  2.0455  1.9579  1.9579  1.5035  1.5035  1.3970
  1.3970  1.5213  0.9761  0.9761  1.2529  1.1930  1.0605  0.9550  0.9550  0.6973
  0.6973  0.8079  0.8079  0.7443  0.5990  0.5687  0.5687  0.5078  0.4240  0.4240
  0.1446  0.1446  0.1918  0.1918  0.2468  0.2468  0.0112  0.0112  0.0546  0.0546
  0.0384  0.1116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.16979198
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256359.48566246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.39536583
  PAW double counting   =     57721.01188802   -57854.21345006
  entropy T*S    EENTRO =        -0.08198066
  eigenvalues    EBANDS =     -7041.71072153
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.48090679 eV

  energy without entropy =    -1272.39892613  energy(sigma->0) =    -1272.43991646


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      1.0988: real time      1.1049
    SETDIJ:  cpu time      0.0171: real time      0.0171
     EDDAV:  cpu time    451.5594: real time    455.4038
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      8.4041: real time      8.4678
    MIXING:  cpu time      0.1725: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    461.2558: real time    465.1717

 eigenvalue-minimisations  :  8160
 total energy-change (2. order) :-0.2260214E-02  (-0.1148610E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8905690 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.698222     -1.564291 electrons x Angstroem
 Tr[quadrupol]     -7690.800958

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071101 eV
 added-field ion interaction         50.397970 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12130E+00    rms(broyden)= 0.12130E+00
  rms(prec ) = 0.14544E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9165
  2.4313  2.4313  2.0399  2.0399  2.0859  2.0859  1.7536  1.7536  1.9091  1.5729
  1.3497  1.3497  1.3077  1.1756  1.1756  0.9836  0.9836  0.7804  0.7804  0.8857
  0.8857  0.8428  0.8428  0.7198  0.6436  0.6436  0.5475  0.5475  0.5475  0.1575
  0.1575  0.3512  0.3512  0.3045  0.3045  0.2047  0.2047  0.0085  0.0085  0.0967
  0.0624  0.0624  0.0394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.13651212
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256358.35977730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.39364401
  PAW double counting   =     57721.65146978   -57854.85265000
  entropy T*S    EENTRO =        -0.07829850
  eigenvalues    EBANDS =     -7042.80792919
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.48316701 eV

  energy without entropy =    -1272.40486851  energy(sigma->0) =    -1272.44401776


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      1.1014: real time      1.1086
    SETDIJ:  cpu time      0.0159: real time      0.0159
     EDDAV:  cpu time    472.5867: real time    476.6210
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4177: real time      8.4886
    MIXING:  cpu time      0.1768: real time      0.1777
    --------------------------------------------
      LOOP:  cpu time    482.3009: real time    486.4143

 eigenvalue-minimisations  :  8648
 total energy-change (2. order) : 0.6715761E-02  (-0.7102582E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8881812 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.699795     -1.567815 electrons x Angstroem
 Tr[quadrupol]     -7690.627661

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071422 eV
 added-field ion interaction         50.511500 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11346E+00    rms(broyden)= 0.11346E+00
  rms(prec ) = 0.13395E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9182
  2.4335  2.4335  1.8291  1.8291  2.1134  2.1134  2.0574  2.0574  1.8589  1.6018
  1.3787  1.3787  1.2194  1.2194  1.1923  0.9415  0.9415  0.8384  0.8384  0.8872
  0.8872  0.8301  0.8301  0.6127  0.6127  0.3547  0.3547  0.7179  0.6220  0.6220
  0.4071  0.4071  0.5000  0.4316  0.1439  0.1439  0.2247  0.2247  0.1636  0.0450
  0.0450  0.0458  0.0047  0.0047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.24972180
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256356.76343415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.38817322
  PAW double counting   =     57722.47167950   -57855.67163859
  entropy T*S    EENTRO =        -0.08516869
  eigenvalues    EBANDS =     -7044.49964641
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.47645125 eV

  energy without entropy =    -1272.39128256  energy(sigma->0) =    -1272.43386690


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      1.1029: real time      1.1089
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time    493.2001: real time    497.5642
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4899: real time      8.5514
    MIXING:  cpu time      0.1686: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time    502.9762: real time    507.4087

 eigenvalue-minimisations  :  9064
 total energy-change (2. order) : 0.7537013E-02  (-0.3294682E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8849845 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.701814     -1.572340 electrons x Angstroem
 Tr[quadrupol]     -7690.536874

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071835 eV
 added-field ion interaction         50.657283 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10283E+00    rms(broyden)= 0.10283E+00
  rms(prec ) = 0.11790E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8814
  2.1858  2.1618  2.1618  1.7815  1.7815  1.8985  1.8985  1.9291  1.9291  1.7902
  1.5161  0.6247  0.6247  0.8805  0.8805  0.9959  0.9959  0.9413  0.7868  0.7868
  0.8541  0.6810  0.6810  0.7019  0.7019  0.4996  0.4996  0.5346  0.1489  0.1489
  0.2909  0.2909  0.3028  0.0726  0.0726  0.1152  0.0132  0.0030  0.0384  0.0554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.39509145
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256355.90189748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.38793586
  PAW double counting   =     57723.18347124   -57856.38300879
  entropy T*S    EENTRO =        -0.09498800
  eigenvalues    EBANDS =     -7045.48938059
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.46891423 eV

  energy without entropy =    -1272.37392624  energy(sigma->0) =    -1272.42142024


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      1.1017: real time      1.1081
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time    483.9442: real time    487.9487
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4850: real time      8.5429
    MIXING:  cpu time      0.1604: real time      0.1611
    --------------------------------------------
      LOOP:  cpu time    493.7060: real time    497.7756

 eigenvalue-minimisations  :  8888
 total energy-change (2. order) :-0.9584786E-02  (-0.1190188E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8895488 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.699589     -1.567353 electrons x Angstroem
 Tr[quadrupol]     -7690.522384

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071380 eV
 added-field ion interaction         50.496623 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11790E+00    rms(broyden)= 0.11790E+00
  rms(prec ) = 0.14129E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8840
  2.2040  2.1196  2.1196  1.7913  1.7913  1.9006  1.9006  1.9201  1.9201  1.8142
  1.4558  0.7188  0.7188  0.9682  0.9682  1.0127  1.0127  1.0403  0.8321  0.8321
  0.1485  0.1485  0.1062  0.1062  0.0101  0.0101  0.0459  0.0796  0.0796  0.1635
  0.1635  0.5516  0.5516  0.8876  0.4115  0.5922  0.5922  0.6653  0.6653  0.6128
  0.6128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.23488660
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256355.97305880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.39300884
  PAW double counting   =     57724.44220705   -57857.64445325
  entropy T*S    EENTRO =        -0.08026168
  eigenvalues    EBANDS =     -7045.28468985
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.47849902 eV

  energy without entropy =    -1272.39823734  energy(sigma->0) =    -1272.43836818


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      1.0909: real time      1.1080
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time    440.1636: real time    443.8759
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4039: real time      8.4657
    MIXING:  cpu time      0.1682: real time      0.1691
    --------------------------------------------
      LOOP:  cpu time    449.8439: real time    453.6361

 eigenvalue-minimisations  :  7944
 total energy-change (2. order) : 0.1993234E-02  (-0.3417656E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8887327 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.700473     -1.569334 electrons x Angstroem
 Tr[quadrupol]     -7690.427869

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071560 eV
 added-field ion interaction         50.560434 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11681E+00    rms(broyden)= 0.11681E+00
  rms(prec ) = 0.13901E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8861
  2.2297  2.0747  2.0747  2.0004  2.0004  1.8865  1.8865  1.7080  1.7080  1.7721
  1.4144  1.1472  1.1472  1.0456  1.0456  0.7466  0.7466  0.8525  0.8525  0.9578
  0.9578  0.5767  0.5767  0.7195  0.7195  0.6146  0.6146  0.5533  0.5533  0.5285
  0.1556  0.1556  0.1487  0.1487  0.3108  0.1931  0.1931  0.0059  0.0059  0.0276
  0.1047  0.0561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.29851670
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256355.09388687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.39134449
  PAW double counting   =     57725.25504295   -57858.45783832
  entropy T*S    EENTRO =        -0.08223733
  eigenvalues    EBANDS =     -7046.22130946
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.47650579 eV

  energy without entropy =    -1272.39426846  energy(sigma->0) =    -1272.43538712


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      1.1014: real time      1.1076
    SETDIJ:  cpu time      0.0144: real time      0.0145
     EDDAV:  cpu time    443.6109: real time    447.2599
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.3949: real time      8.4534
    MIXING:  cpu time      0.1782: real time      0.1790
    --------------------------------------------
      LOOP:  cpu time    453.3023: real time    457.0167

 eigenvalue-minimisations  :  8056
 total energy-change (2. order) :-0.1155374E-02  (-0.1939962E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8895197 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.700520     -1.569439 electrons x Angstroem
 Tr[quadrupol]     -7690.380407

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071570 eV
 added-field ion interaction         50.563821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11923E+00    rms(broyden)= 0.11923E+00
  rms(prec ) = 0.14274E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9057
  2.2587  2.0772  2.0772  1.9974  1.9974  1.8987  1.8987  1.6994  1.6994  1.7687
  1.4408  1.4408  1.2600  0.8061  0.8061  1.0646  1.0646  0.8686  0.8686  0.9534
  0.9534  0.8120  0.8120  0.5491  0.5491  0.7353  0.7353  0.5290  0.5290  0.5539
  0.5539  0.4974  0.1495  0.1495  0.1398  0.1398  0.1960  0.1960  0.1251  0.0587
  0.0066  0.0056  0.0228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.30189480
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256354.72273279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.39235449
  PAW double counting   =     57726.57019052   -57859.77468867
  entropy T*S    EENTRO =        -0.07989881
  eigenvalues    EBANDS =     -7046.59864277
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.47766116 eV

  energy without entropy =    -1272.39776235  energy(sigma->0) =    -1272.43771176


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      1.1045: real time      1.1118
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time    411.5097: real time    414.9393
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4376: real time      8.4945
    MIXING:  cpu time      0.1772: real time      0.1783
    --------------------------------------------
      LOOP:  cpu time    421.2437: real time    424.7385

 eigenvalue-minimisations  :  7296
 total energy-change (2. order) :-0.8538133E-05  (-0.2275997E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8894766 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.700534     -1.569473 electrons x Angstroem
 Tr[quadrupol]     -7690.376693

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071573 eV
 added-field ion interaction         50.564894 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11923E+00    rms(broyden)= 0.11923E+00
  rms(prec ) = 0.14279E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8901
  2.2596  2.0387  2.0387  2.0773  2.0773  1.9457  1.9457  1.7836  1.6217  1.6217
  1.4633  1.4633  1.2897  0.8397  0.8397  1.0212  1.0212  0.8473  0.8473  0.9733
  0.9733  0.8201  0.8201  0.7485  0.7485  0.5721  0.5721  0.5719  0.5719  0.5139
  0.5139  0.4826  0.1632  0.1632  0.1249  0.1249  0.1915  0.1915  0.0334  0.0075
  0.0075  0.0289  0.0890  0.1155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.30296459
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256354.69105960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.39228433
  PAW double counting   =     57726.61745835   -57859.82201128
  entropy T*S    EENTRO =        -0.07983776
  eigenvalues    EBANDS =     -7046.63133041
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.47766970 eV

  energy without entropy =    -1272.39783194  energy(sigma->0) =    -1272.43775082


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      1.1040: real time      1.1099
    SETDIJ:  cpu time      0.0137: real time      0.0137
     EDDAV:  cpu time    355.1831: real time    358.1336
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.5143: real time      8.5711
    MIXING:  cpu time      0.1698: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time    364.9874: real time    368.0016

 eigenvalue-minimisations  :  6000
 total energy-change (2. order) : 0.2829401E-03  (-0.2431181E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8893661 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.700579     -1.569572 electrons x Angstroem
 Tr[quadrupol]     -7690.378444

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071582 eV
 added-field ion interaction         50.568104 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11886E+00    rms(broyden)= 0.11886E+00
  rms(prec ) = 0.14229E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8956
  2.1658  2.1658  2.2339  2.1876  1.9116  1.9116  1.9322  1.4871  1.4871  1.5186
  1.5186  1.2237  1.2237  0.9045  0.9045  0.4052  0.4052  1.0455  1.0455  0.5893
  0.5893  0.1591  0.1591  0.1090  0.1090  0.0133  0.0058  0.0245  0.0550  0.1883
  0.1883  0.7397  0.7397  0.7940  0.7499  0.7499  0.5840  0.5840  0.4386  0.5762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.30616491
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256354.70044932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.39238592
  PAW double counting   =     57726.60958925   -57859.81415305
  entropy T*S    EENTRO =        -0.08008391
  eigenvalues    EBANDS =     -7046.62470264
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.47738676 eV

  energy without entropy =    -1272.39730285  energy(sigma->0) =    -1272.43734481


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      1.1012: real time      1.1070
    SETDIJ:  cpu time      0.0142: real time      0.0143
     EDDAV:  cpu time    504.8758: real time    509.1183
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4437: real time      8.5014
    MIXING:  cpu time      0.1631: real time      0.1639
    --------------------------------------------
      LOOP:  cpu time    514.6003: real time    518.9073

 eigenvalue-minimisations  :  9412
 total energy-change (2. order) :-0.1718518E-01  (-0.3311563E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8932827 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.696056     -1.559440 electrons x Angstroem
 Tr[quadrupol]     -7690.922806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.070661 eV
 added-field ion interaction         50.241652 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13356E+00    rms(broyden)= 0.13356E+00
  rms(prec ) = 0.16216E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9005
  2.1707  2.1707  2.2344  2.1413  2.0511  2.0511  1.9223  1.6505  1.6505  1.5725
  1.5725  1.3817  1.1037  1.1037  0.8532  0.8532  0.8754  0.8754  0.8273  0.8273
  0.6254  0.6254  0.3849  0.3849  0.7063  0.7063  0.6832  0.5968  0.5968  0.5150
  0.2803  0.1710  0.1710  0.0995  0.0995  0.1522  0.1522  0.0193  0.0028  0.0138
  0.0469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.98063495
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256359.63631173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.39902028
  PAW double counting   =     57724.69587190   -57857.90347076
  entropy T*S    EENTRO =        -0.06930271
  eigenvalues    EBANDS =     -7041.39487594
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.49457194 eV

  energy without entropy =    -1272.42526923  energy(sigma->0) =    -1272.45992059


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      1.1101: real time      1.1169
    SETDIJ:  cpu time      0.0258: real time      0.0259
     EDDAV:  cpu time    453.2008: real time    456.9815
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.3810: real time      8.4409
    MIXING:  cpu time      0.1693: real time      0.1701
    --------------------------------------------
      LOOP:  cpu time    462.8895: real time    466.7379

 eigenvalue-minimisations  :  8176
 total energy-change (2. order) :-0.4931807E-04  (-0.5343108E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8930777 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.696058     -1.559444 electrons x Angstroem
 Tr[quadrupol]     -7690.921918

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.070661 eV
 added-field ion interaction         50.241813 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13421E+00    rms(broyden)= 0.13421E+00
  rms(prec ) = 0.16272E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8857
  2.2201  2.2201  2.2333  2.1854  2.0580  2.0580  1.9038  1.5974  1.5974  1.5644
  1.5644  1.4896  0.8348  0.8348  1.1104  1.1104  0.4210  0.4210  0.6562  0.6562
  0.8898  0.8898  0.7955  0.7955  0.7385  0.7385  0.6021  0.6021  0.6546  0.5259
  0.2941  0.1701  0.1701  0.1569  0.1569  0.0884  0.0884  0.0224  0.0084  0.0036
  0.0193  0.0516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.98079469
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256359.62838401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.39900297
  PAW double counting   =     57724.69882693   -57857.90642293
  entropy T*S    EENTRO =        -0.06928880
  eigenvalues    EBANDS =     -7041.40301218
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.49462126 eV

  energy without entropy =    -1272.42533246  energy(sigma->0) =    -1272.45997686


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      1.0994: real time      1.1052
    SETDIJ:  cpu time      0.0161: real time      0.0162
     EDDAV:  cpu time    446.3519: real time    450.1252
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4722: real time      8.5325
    MIXING:  cpu time      0.1728: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    456.1149: real time    459.9555

 eigenvalue-minimisations  :  8000
 total energy-change (2. order) :-0.2124740E-02  (-0.9561034E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8937655 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.695554     -1.558314 electrons x Angstroem
 Tr[quadrupol]     -7690.980825

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.070559 eV
 added-field ion interaction         50.205379 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13631E+00    rms(broyden)= 0.13631E+00
  rms(prec ) = 0.16587E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9040
  2.1723  2.1723  2.2479  2.0926  2.0926  1.6572  1.6572  1.9535  1.9535  1.8342
  1.4476  1.4476  1.1306  1.1306  0.8590  0.8590  1.0927  1.0424  1.0424  0.8307
  0.8307  0.7856  0.7856  0.6961  0.6961  0.6755  0.5733  0.5733  0.1927  0.1927
  0.3428  0.3428  0.0929  0.0929  0.0226  0.0119  0.0035  0.0230  0.0528  0.2101
  0.2101  0.2855  0.4622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.94446369
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256360.15500929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.40173451
  PAW double counting   =     57724.94762067   -57858.15626877
  entropy T*S    EENTRO =        -0.06729608
  eigenvalues    EBANDS =     -7040.84585281
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.49674600 eV

  energy without entropy =    -1272.42944992  energy(sigma->0) =    -1272.46309796


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      1.1011: real time      1.1082
    SETDIJ:  cpu time      0.0145: real time      0.0145
     EDDAV:  cpu time    507.6559: real time    511.9425
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4444: real time      8.5176
    MIXING:  cpu time      0.1746: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time    517.3930: real time    521.7609

 eigenvalue-minimisations  :  9464
 total energy-change (2. order) : 0.6688145E-03  (-0.2610796E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8936325 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.695540     -1.558282 electrons x Angstroem
 Tr[quadrupol]     -7691.124435

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.070556 eV
 added-field ion interaction         50.204373 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13538E+00    rms(broyden)= 0.13538E+00
  rms(prec ) = 0.16455E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9087
  2.1121  2.1121  2.2333  2.2333  2.2483  1.8034  1.8034  1.9245  1.8487  1.8487
  1.3712  1.3712  1.4516  1.4516  0.7624  0.7624  1.1548  0.8283  0.8283  0.9702
  0.9702  0.1878  0.1878  0.3813  0.3813  0.0234  0.0141  0.0948  0.0948  0.0040
  0.0233  0.0504  0.1787  0.1787  0.7198  0.7198  0.7830  0.7830  0.2753  0.5963
  0.5963  0.6457  0.4872  0.4872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.94346001
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256361.40725444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.41028045
  PAW double counting   =     57726.13044586   -57859.34123545
  entropy T*S    EENTRO =        -0.06810451
  eigenvalues    EBANDS =     -7039.59753117
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.49607719 eV

  energy without entropy =    -1272.42797268  energy(sigma->0) =    -1272.46202493


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      1.1047: real time      1.1113
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time    479.7385: real time    483.7570
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.3790: real time      8.4489
    MIXING:  cpu time      0.1681: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time    489.4037: real time    493.4996

 eigenvalue-minimisations  :  8816
 total energy-change (2. order) : 0.1828146E-02  (-0.1788382E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8928289 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.695853     -1.558985 electrons x Angstroem
 Tr[quadrupol]     -7691.207043

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.070620 eV
 added-field ion interaction         50.227015 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13343E+00    rms(broyden)= 0.13343E+00
  rms(prec ) = 0.16158E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8911
  2.2098  2.2098  2.1639  1.7944  1.7944  1.8826  1.8826  1.5310  1.5310  1.7403
  1.5037  1.5037  1.1929  0.9967  0.9967  1.0543  1.0543  0.8661  0.8661  0.6137
  0.6137  0.7800  0.6088  0.6088  0.6116  0.6116  0.4181  0.4181  0.4531  0.2527
  0.2527  0.1658  0.1658  0.0875  0.0875  0.0335  0.0056  0.0045  0.0247  0.0521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.96603823
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256362.10893758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.41481537
  PAW double counting   =     57727.36361721   -57860.57626663
  entropy T*S    EENTRO =        -0.07001894
  eigenvalues    EBANDS =     -7038.91735877
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.49424904 eV

  energy without entropy =    -1272.42423010  energy(sigma->0) =    -1272.45923957


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      1.1028: real time      1.1093
    SETDIJ:  cpu time      0.0167: real time      0.0168
     EDDAV:  cpu time    590.7000: real time    596.1436
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      8.4474: real time      8.5063
    MIXING:  cpu time      0.1631: real time      0.1638
    --------------------------------------------
      LOOP:  cpu time    600.4325: real time    605.9424

 eigenvalue-minimisations  : 11400
 total energy-change (2. order) : 0.2198902E-01  (-0.3480089E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8805569 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.701482     -1.571596 electrons x Angstroem
 Tr[quadrupol]     -7691.352928

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071767 eV
 added-field ion interaction         50.633312 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10410E+00    rms(broyden)= 0.10410E+00
  rms(prec ) = 0.11167E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9082
  2.4521  2.2657  2.2657  2.1498  1.7774  1.7774  1.7655  1.6051  1.6051  1.6470
  1.3447  1.3447  1.4034  1.1326  1.1326  1.1776  0.9404  0.9404  0.9394  0.9394
  0.6295  0.6295  0.1675  0.1675  0.0345  0.0908  0.0908  0.0076  0.0033  0.0243
  0.0520  0.2226  0.2226  0.3765  0.3765  0.6397  0.6397  0.7277  0.4785  0.4785
  0.5694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.37118876
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256363.19878749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.42526045
  PAW double counting   =     57728.15656239   -57861.37037972
  entropy T*S    EENTRO =        -0.10714790
  eigenvalues    EBANDS =     -7038.18281857
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.47226001 eV

  energy without entropy =    -1272.36511212  energy(sigma->0) =    -1272.41868607


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      1.1024: real time      1.1084
    SETDIJ:  cpu time      0.0134: real time      0.0134
     EDDAV:  cpu time    443.8236: real time    447.5813
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4167: real time      8.4751
    MIXING:  cpu time      0.1725: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    453.5309: real time    457.3544

 eigenvalue-minimisations  :  8072
 total energy-change (2. order) :-0.3998618E-02  (-0.1882904E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8819236 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.700314     -1.568980 electrons x Angstroem
 Tr[quadrupol]     -7691.608825

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071528 eV
 added-field ion interaction         50.549010 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10724E+00    rms(broyden)= 0.10724E+00
  rms(prec ) = 0.11641E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9143
  2.4347  2.1966  2.1966  2.1580  1.9564  1.9564  1.7172  1.7172  1.7563  1.6674
  1.3697  1.3697  1.4134  1.1087  1.1087  1.1473  0.9428  0.9428  0.9052  0.9052
  0.7650  0.7650  0.7647  0.5747  0.5747  0.5863  0.5863  0.4420  0.4420  0.3798
  0.3798  0.2659  0.2659  0.1685  0.1685  0.0331  0.0906  0.0906  0.0086  0.0037
  0.0246  0.0509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.28712546
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256365.52256178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.43536498
  PAW double counting   =     57729.73152739   -57862.95021740
  entropy T*S    EENTRO =        -0.10373647
  eigenvalues    EBANDS =     -7035.78762289
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.47625863 eV

  energy without entropy =    -1272.37252217  energy(sigma->0) =    -1272.42439040


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      1.1045: real time      1.1107
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time    451.2194: real time    455.0284
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.5058: real time      8.5639
    MIXING:  cpu time      0.1761: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time    461.0198: real time    464.8943

 eigenvalue-minimisations  :  8192
 total energy-change (2. order) :-0.3385044E-02  (-0.1830615E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8826720 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.700374     -1.569113 electrons x Angstroem
 Tr[quadrupol]     -7691.602508

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071540 eV
 added-field ion interaction         50.553297 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11490E+00    rms(broyden)= 0.11490E+00
  rms(prec ) = 0.12503E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9223
  2.4693  2.2535  2.2535  2.1209  1.9687  1.9687  1.5355  1.5355  1.7707  1.7707
  1.7431  1.7431  1.4031  1.1353  1.1353  1.1473  0.9426  0.9426  0.8181  0.8181
  0.8596  0.8005  0.8005  0.5098  0.5098  0.6009  0.6009  0.1736  0.1736  0.0365
  0.0365  0.0105  0.0039  0.0242  0.0612  0.0612  0.1401  0.3266  0.3266  0.6095
  0.5493  0.5493  0.4180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.29140048
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256365.45102979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.43445771
  PAW double counting   =     57732.44795172   -57865.67071555
  entropy T*S    EENTRO =        -0.10151186
  eigenvalues    EBANDS =     -7035.86405846
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.47964368 eV

  energy without entropy =    -1272.37813181  energy(sigma->0) =    -1272.42888774


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      1.1019: real time      1.1079
    SETDIJ:  cpu time      0.0137: real time      0.0138
     EDDAV:  cpu time    448.7978: real time    452.5253
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4444: real time      8.5170
    MIXING:  cpu time      0.1793: real time      0.1805
    --------------------------------------------
      LOOP:  cpu time    458.5396: real time    462.3471

 eigenvalue-minimisations  :  8128
 total energy-change (2. order) : 0.1409153E-02  (-0.1742406E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8826002 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.700513     -1.569424 electrons x Angstroem
 Tr[quadrupol]     -7691.574342

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071569 eV
 added-field ion interaction         50.563332 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11347E+00    rms(broyden)= 0.11347E+00
  rms(prec ) = 0.12377E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9330
  2.4621  2.3112  2.3112  2.0021  2.0021  2.1200  1.7099  1.7099  1.7913  1.7913
  1.7091  1.7091  1.4178  1.1376  1.1376  1.1321  0.7440  0.7440  0.9302  0.9302
  0.8234  0.8234  0.1742  0.1742  0.0729  0.0729  0.0177  0.0177  0.0012  0.0132
  0.0349  0.1740  0.2110  0.3704  0.3704  0.6656  0.6656  0.8628  0.7626  0.7626
  0.5561  0.5561  0.6280  0.4380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.30140666
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256365.20397972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.43464542
  PAW double counting   =     57732.06718124   -57865.28926958
  entropy T*S    EENTRO =        -0.10131611
  eigenvalues    EBANDS =     -7036.12076452
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.47823452 eV

  energy without entropy =    -1272.37691842  energy(sigma->0) =    -1272.42757647


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      1.1016: real time      1.1090
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time    390.0470: real time    393.3536
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4073: real time      8.4667
    MIXING:  cpu time      0.1660: real time      0.1668
    --------------------------------------------
      LOOP:  cpu time    399.7370: real time    403.1113

 eigenvalue-minimisations  :  6832
 total energy-change (2. order) :-0.1378227E-02  (-0.9981265E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8828458 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.700392     -1.569154 electrons x Angstroem
 Tr[quadrupol]     -7691.594938

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071544 eV
 added-field ion interaction         50.554642 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11525E+00    rms(broyden)= 0.11525E+00
  rms(prec ) = 0.12574E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9227
  2.6255  2.1990  2.1990  2.0676  1.6157  1.6157  1.8451  1.8451  1.5999  1.5999
  1.4342  1.4342  1.0700  1.0700  1.2633  0.9675  0.9675  1.0586  1.0586  0.9630
  0.9630  0.7532  0.6499  0.6499  0.5910  0.4168  0.4168  0.4682  0.4682  0.1938
  0.1938  0.1760  0.1760  0.0374  0.0374  0.0142  0.0025  0.0227  0.0712  0.1055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.29274186
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256365.38609803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.43453827
  PAW double counting   =     57732.72311605   -57865.94632530
  entropy T*S    EENTRO =        -0.10079372
  eigenvalues    EBANDS =     -7035.93065397
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.47961275 eV

  energy without entropy =    -1272.37881904  energy(sigma->0) =    -1272.42921589


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      1.1026: real time      1.1088
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time    483.8801: real time    487.9444
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      8.4612: real time      8.5184
    MIXING:  cpu time      0.1609: real time      0.1617
    --------------------------------------------
      LOOP:  cpu time    493.6189: real time    497.7475

 eigenvalue-minimisations  :  9044
 total energy-change (2. order) : 0.6454368E-02  (-0.3717430E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8833134 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.700924     -1.570345 electrons x Angstroem
 Tr[quadrupol]     -7691.269312

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071653 eV
 added-field ion interaction         50.592990 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10807E+00    rms(broyden)= 0.10807E+00
  rms(prec ) = 0.12097E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9357
  3.0165  2.1127  2.1127  2.1143  2.1143  2.0614  1.5042  1.5042  1.5954  1.5723
  1.5723  1.0689  1.0689  1.3290  1.3290  0.9658  0.9658  1.0686  1.0686  1.0767
  0.9627  0.9627  0.7524  0.6348  0.5246  0.5246  0.4847  0.4847  0.3834  0.3834
  0.2012  0.2012  0.1874  0.1874  0.0493  0.0431  0.0431  0.0085  0.0023  0.0683
  0.0514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.33098046
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256362.51735346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.42344887
  PAW double counting   =     57728.85528008   -57862.07000018
  entropy T*S    EENTRO =        -0.09744634
  eigenvalues    EBANDS =     -7038.83192988
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.47315838 eV

  energy without entropy =    -1272.37571204  energy(sigma->0) =    -1272.42443521


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      1.1018: real time      1.1078
    SETDIJ:  cpu time      0.0152: real time      0.0152
     EDDAV:  cpu time    486.8526: real time    490.9542
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      8.6013: real time      8.6730
    MIXING:  cpu time      0.1713: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time    496.7445: real time    500.9254

 eigenvalue-minimisations  :  9008
 total energy-change (2. order) : 0.4544630E-02  (-0.3786007E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8831018 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.701876     -1.572478 electrons x Angstroem
 Tr[quadrupol]     -7690.978127

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071847 eV
 added-field ion interaction         50.661711 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10244E+00    rms(broyden)= 0.10244E+00
  rms(prec ) = 0.11636E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9235
  2.9561  2.1274  2.1274  2.0994  2.0994  2.0931  1.5151  1.5151  1.5865  1.5865
  1.5761  1.0283  1.0283  1.2950  1.2950  0.9984  0.9984  1.0673  1.0673  1.0588
  1.0588  0.9615  0.7864  0.6224  0.6224  0.5019  0.5019  0.2785  0.2785  0.4653
  0.3526  0.3526  0.1586  0.1586  0.1049  0.1049  0.1914  0.0265  0.0009  0.0686
  0.0535  0.0167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.39950690
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256359.93002618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.41251964
  PAW double counting   =     57726.04405575   -57859.25168045
  entropy T*S    EENTRO =        -0.09646782
  eigenvalues    EBANDS =     -7041.48038365
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.46861375 eV

  energy without entropy =    -1272.37214594  energy(sigma->0) =    -1272.42037984


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      1.2338: real time      1.2405
    SETDIJ:  cpu time      0.1433: real time      0.1440
     EDDAV:  cpu time    502.8540: real time    507.0889
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4385: real time      8.4972
    MIXING:  cpu time      0.1695: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time    512.8417: real time    517.1436

 eigenvalue-minimisations  :  9408
 total energy-change (2. order) : 0.3260519E-02  (-0.3279338E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8840287 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.702627     -1.574160 electrons x Angstroem
 Tr[quadrupol]     -7690.753586

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072001 eV
 added-field ion interaction         50.715911 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99337E-01    rms(broyden)= 0.99337E-01
  rms(prec ) = 0.11530E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9672
  3.2536  2.2557  2.2557  2.1006  2.0258  2.0258  1.5401  1.5401  1.1550  1.1550
  1.2742  1.2742  1.5436  1.5436  1.4363  1.4363  0.9735  0.9735  1.0826  1.0826
  1.0723  1.0723  1.0250  0.8682  0.7127  0.7127  0.7493  0.6078  0.5250  0.3454
  0.3454  0.3741  0.3741  0.1841  0.1841  0.1487  0.1487  0.0538  0.0538  0.0084
  0.0016  0.0277  0.0683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.45355291
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256357.97280160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.40946327
  PAW double counting   =     57724.45817285   -57857.66056363
  entropy T*S    EENTRO =        -0.09365720
  eigenvalues    EBANDS =     -7043.49338191
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.46535323 eV

  energy without entropy =    -1272.37169603  energy(sigma->0) =    -1272.41852463


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      1.0990: real time      1.1059
    SETDIJ:  cpu time      0.0176: real time      0.0177
     EDDAV:  cpu time    520.1133: real time    524.5588
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.3984: real time      8.4578
    MIXING:  cpu time      0.1740: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time    529.8047: real time    534.3173

 eigenvalue-minimisations  :  9704
 total energy-change (2. order) : 0.5272925E-02  (-0.1647260E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8835795 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.705112     -1.579728 electrons x Angstroem
 Tr[quadrupol]     -7690.094314

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072511 eV
 added-field ion interaction         50.895303 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94216E-01    rms(broyden)= 0.94215E-01
  rms(prec ) = 0.11176E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9878
  3.4723  2.2812  2.2812  2.1295  2.0694  2.0694  1.6088  1.6088  1.5013  1.5013
  1.5504  1.5504  1.2671  1.2671  1.4606  1.3574  0.9548  0.9548  1.0948  1.0948
  1.0724  1.0724  1.0146  0.8842  0.7185  0.7185  0.7358  0.6329  0.6329  0.5995
  0.3958  0.3958  0.3555  0.3555  0.1840  0.1840  0.2178  0.0694  0.0387  0.0387
  0.0103  0.0043  0.0270  0.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.63243517
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256352.21476036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.40097500
  PAW double counting   =     57722.65299100   -57855.84435721
  entropy T*S    EENTRO =        -0.09201768
  eigenvalues    EBANDS =     -7049.42920831
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.46008031 eV

  energy without entropy =    -1272.36806263  energy(sigma->0) =    -1272.41407147


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      1.0998: real time      1.1059
    SETDIJ:  cpu time      0.0142: real time      0.0142
     EDDAV:  cpu time    486.2778: real time    490.3398
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4768: real time      8.5355
    MIXING:  cpu time      0.1684: real time      0.1692
    --------------------------------------------
      LOOP:  cpu time    496.0395: real time    500.1670

 eigenvalue-minimisations  :  8992
 total energy-change (2. order) : 0.1212799E-03  (-0.5679812E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8840075 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.706112     -1.581969 electrons x Angstroem
 Tr[quadrupol]     -7689.868680

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072717 eV
 added-field ion interaction         50.967505 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93425E-01    rms(broyden)= 0.93425E-01
  rms(prec ) = 0.11169E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9695
  2.3652  2.2963  2.2963  2.1304  2.1304  1.8996  1.6675  1.6675  1.5852  1.4355
  1.4355  1.4531  1.0266  1.0266  1.1162  1.1162  1.1410  1.1410  1.1436  1.0394
  0.1925  0.1925  0.0255  0.0057  0.0366  0.0081  0.1016  0.1874  0.1874  0.7032
  0.7032  0.4308  0.4308  0.8517  0.7094  0.7094  0.5614  0.5614  0.5337  0.5337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       469.70443139
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256350.25200779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.40086858
  PAW double counting   =     57722.12409304   -57855.31213100
  entropy T*S    EENTRO =        -0.09116494
  eigenvalues    EBANDS =     -7051.46791038
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.45995903 eV

  energy without entropy =    -1272.36879408  energy(sigma->0) =    -1272.41437656


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      1.1064: real time      1.1125
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time    560.6005: real time    565.2559
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      8.4394: real time      8.4967
    MIXING:  cpu time      0.1636: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time    570.3261: real time    575.0457

 eigenvalue-minimisations  : 10712
 total energy-change (2. order) :-0.5101624E-01  (-0.2143583E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8768401 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.718683     -1.610134 electrons x Angstroem
 Tr[quadrupol]     -7686.729810

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075330 eV
 added-field ion interaction         51.874900 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12662E+00    rms(broyden)= 0.12662E+00
  rms(prec ) = 0.13155E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9503
  2.3625  2.3625  2.3767  2.1270  2.1270  1.9020  1.6923  1.6923  1.6626  1.3659
  1.3659  1.4611  1.1984  1.1984  0.9781  0.9781  1.1070  1.1070  1.0714  1.0714
  0.7349  0.7349  0.1911  0.1911  0.1656  0.1656  0.0258  0.0057  0.0147  0.0304
  0.0956  0.0743  0.4244  0.4244  0.8593  0.7141  0.7141  0.5270  0.5270  0.5537
  0.5800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.60921363
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256322.85426904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.36940023
  PAW double counting   =     57717.26518165   -57850.41075166
  entropy T*S    EENTRO =        -0.11529336
  eigenvalues    EBANDS =     -7079.80831879
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.51097527 eV

  energy without entropy =    -1272.39568191  energy(sigma->0) =    -1272.45332859


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      1.1064: real time      1.1127
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time    450.7188: real time    454.8787
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.5061: real time      8.5609
    MIXING:  cpu time      0.1708: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time    460.5182: real time    464.7400

 eigenvalue-minimisations  :  8168
 total energy-change (2. order) :-0.3554623E-03  (-0.3596858E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8776669 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.718332     -1.609346 electrons x Angstroem
 Tr[quadrupol]     -7686.761131

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075256 eV
 added-field ion interaction         51.849525 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13288E+00    rms(broyden)= 0.13288E+00
  rms(prec ) = 0.13789E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9462
  2.2935  2.2935  2.2572  2.2184  2.2184  1.8890  1.7217  1.7217  1.5780  1.5780
  1.2971  1.2971  1.2019  1.2019  1.0049  1.0049  1.2945  1.2945  0.7474  0.7474
  0.2372  0.2372  0.0295  0.1439  0.1439  0.0042  0.0042  0.0404  0.0989  0.1247
  1.0553  0.9287  0.9287  0.3556  0.3556  0.7419  0.7419  0.5059  0.5059  0.5647
  0.5647  0.5652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.58391261
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256323.18208907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.36907419
  PAW double counting   =     57713.95844568   -57847.10060885
  entropy T*S    EENTRO =        -0.11415329
  eigenvalues    EBANDS =     -7079.45977407
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.51133073 eV

  energy without entropy =    -1272.39717744  energy(sigma->0) =    -1272.45425409


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      1.1069: real time      1.1129
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time    508.7002: real time    512.9468
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      8.4512: real time      8.5106
    MIXING:  cpu time      0.1727: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    518.4464: real time    522.7593

 eigenvalue-minimisations  :  9472
 total energy-change (2. order) :-0.4375416E-02  (-0.1801606E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8762419 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.719131     -1.611137 electrons x Angstroem
 Tr[quadrupol]     -7686.722122

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075424 eV
 added-field ion interaction         51.907230 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13753E+00    rms(broyden)= 0.13753E+00
  rms(prec ) = 0.14113E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9425
  2.3115  2.3115  2.2524  2.2209  2.2209  1.7073  1.7073  1.8642  1.3997  1.3997
  1.6333  1.6333  1.2955  1.2955  1.3237  1.3237  0.8542  0.8542  0.2349  0.2349
  0.0285  0.1552  0.1552  0.0045  0.0093  0.0809  0.0809  0.0877  1.0637  0.4126
  0.4126  0.8548  0.8548  0.6689  0.6689  0.8518  0.8518  0.5053  0.5053  0.4053
  0.5653  0.5653  0.6614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.64144999
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256322.77948766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.36766571
  PAW double counting   =     57713.53608788   -57846.67762065
  entropy T*S    EENTRO =        -0.11899151
  eigenvalues    EBANDS =     -7079.91867198
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.51570615 eV

  energy without entropy =    -1272.39671464  energy(sigma->0) =    -1272.45621039


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      1.1049: real time      1.1108
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time    445.4958: real time    449.2442
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4610: real time      8.5212
    MIXING:  cpu time      0.1772: real time      0.1781
    --------------------------------------------
      LOOP:  cpu time    455.2603: real time    459.0758

 eigenvalue-minimisations  :  8048
 total energy-change (2. order) : 0.1129220E-02  (-0.3128623E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8754381 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.719365     -1.611660 electrons x Angstroem
 Tr[quadrupol]     -7686.733612

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075472 eV
 added-field ion interaction         51.924065 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13868E+00    rms(broyden)= 0.13868E+00
  rms(prec ) = 0.14175E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9663
  2.3470  2.3470  2.2938  2.2938  2.1930  1.8691  1.7071  1.7071  1.5416  1.5416
  1.6772  1.6772  1.0247  1.0247  1.3479  1.3329  1.1811  1.1811  1.0057  1.0057
  0.7687  0.7687  0.9726  0.9058  0.9058  0.2331  0.2331  0.1533  0.1533  0.0246
  0.0044  0.0323  0.0102  0.0955  0.1895  0.3621  0.3621  0.5771  0.5771  0.4440
  0.6023  0.6023  0.5617  0.6792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.65823571
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256322.83696549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.36601818
  PAW double counting   =     57712.78839685   -57845.92878867
  entropy T*S    EENTRO =        -0.12127366
  eigenvalues    EBANDS =     -7079.87406192
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.51457693 eV

  energy without entropy =    -1272.39330327  energy(sigma->0) =    -1272.45394010


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      1.1050: real time      1.1114
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time    542.3823: real time    546.8472
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4708: real time      8.5405
    MIXING:  cpu time      0.1688: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time    552.1426: real time    556.6850

 eigenvalue-minimisations  : 10192
 total energy-change (2. order) : 0.1082158E-01  (-0.2412053E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8756626 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.718703     -1.610177 electrons x Angstroem
 Tr[quadrupol]     -7686.824862

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075334 eV
 added-field ion interaction         51.876305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13315E+00    rms(broyden)= 0.13315E+00
  rms(prec ) = 0.13654E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9896
  2.6387  2.3211  2.1774  2.1153  2.1153  1.9614  1.9614  1.3810  1.3810  1.5910
  1.5449  1.5449  1.4145  1.4145  1.1178  1.1178  1.1305  0.8972  0.8972  0.7708
  0.7708  0.9375  0.9375  0.9228  0.0068  0.0024  0.0115  0.1078  0.1078  0.0992
  0.1827  0.1827  0.1876  0.6549  0.6549  0.5332  0.5332  0.4251  0.4251  0.4081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.61061456
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256323.66474609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.36767626
  PAW double counting   =     57713.14023628   -57846.28117765
  entropy T*S    EENTRO =        -0.11977042
  eigenvalues    EBANDS =     -7078.99045036
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.50375535 eV

  energy without entropy =    -1272.38398493  energy(sigma->0) =    -1272.44387014


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      1.1074: real time      1.1141
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time    481.8639: real time    485.9575
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      8.3779: real time      8.4408
    MIXING:  cpu time      0.1738: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time    491.5384: real time    495.7025

 eigenvalue-minimisations  :  8880
 total energy-change (2. order) : 0.1474722E-01  (-0.3264943E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8828246 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.719079     -1.611019 electrons x Angstroem
 Tr[quadrupol]     -7687.150516

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075412 eV
 added-field ion interaction         51.903419 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12270E+00    rms(broyden)= 0.12270E+00
  rms(prec ) = 0.13565E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9940
  2.7435  2.2160  2.2160  2.2618  2.2618  2.1111  1.3910  1.3910  1.7325  1.7325
  1.6050  1.4284  1.4284  1.3133  1.1099  1.1099  0.9232  0.9232  1.1048  1.0596
  1.0596  0.7724  0.7724  0.9084  0.0067  0.0019  0.0103  0.1160  0.1160  0.0976
  0.1570  0.1570  0.5870  0.5870  0.2866  0.2866  0.5926  0.5926  0.4793  0.4793
  0.6233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.63764954
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256326.84122716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.41613218
  PAW double counting   =     57737.72834832   -57870.91194685
  entropy T*S    EENTRO =        -0.09826119
  eigenvalues    EBANDS =     -7075.85356503
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.48900813 eV

  energy without entropy =    -1272.39074694  energy(sigma->0) =    -1272.43987754


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      1.1064: real time      1.1125
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time    456.4723: real time    460.3174
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4323: real time      8.4962
    MIXING:  cpu time      0.1696: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time    466.1946: real time    470.1105

 eigenvalue-minimisations  :  8320
 total energy-change (2. order) : 0.2190815E-01  (-0.2369618E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8835052 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.718132     -1.608897 electrons x Angstroem
 Tr[quadrupol]     -7687.430619

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075214 eV
 added-field ion interaction         51.835062 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10566E+00    rms(broyden)= 0.10566E+00
  rms(prec ) = 0.12255E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9996
  2.7416  2.1716  2.1716  2.2837  2.2837  2.1994  1.7078  1.7078  1.6645  1.4234
  1.4234  1.2317  1.2317  1.4428  1.4428  1.2526  1.2526  0.9503  0.9503  1.0446
  1.0446  0.7641  0.7641  0.0064  0.0018  0.0088  0.1227  0.1227  0.0925  0.1353
  0.2289  0.2289  0.9314  0.5158  0.5158  0.3003  0.4909  0.4909  0.6582  0.6582
  0.5359  0.7875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.56949106
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256329.18310382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.39662719
  PAW double counting   =     57736.49654574   -57869.68930942
  entropy T*S    EENTRO =        -0.09289502
  eigenvalues    EBANDS =     -7073.39831779
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.46709999 eV

  energy without entropy =    -1272.37420497  energy(sigma->0) =    -1272.42065248


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      1.1066: real time      1.1130
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time    473.2649: real time    477.2274
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4191: real time      8.4892
    MIXING:  cpu time      0.1707: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time    482.9757: real time    487.0161

 eigenvalue-minimisations  :  8696
 total energy-change (2. order) : 0.2763578E-02  (-0.9237741E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8811810 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.719374     -1.611680 electrons x Angstroem
 Tr[quadrupol]     -7687.272502

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075474 eV
 added-field ion interaction         51.924731 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99189E-01    rms(broyden)= 0.99189E-01
  rms(prec ) = 0.11408E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0003
  2.7523  2.1671  2.1671  2.2694  2.2694  2.2017  1.8572  1.8076  1.4091  1.4091
  1.6371  1.4819  1.4819  1.1835  1.1835  1.2602  1.2602  1.0220  1.0220  1.0554
  1.0554  0.9672  0.7660  0.7660  0.7150  0.7150  0.1226  0.1226  0.0069  0.0017
  0.0103  0.0806  0.1853  0.1853  0.1533  0.4935  0.4935  0.6645  0.6645  0.4809
  0.4809  0.4588  0.5255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.65890048
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256327.78747816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.39258250
  PAW double counting   =     57734.98167984   -57868.17426951
  entropy T*S    EENTRO =        -0.09702051
  eigenvalues    EBANDS =     -7074.87259312
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.46433641 eV

  energy without entropy =    -1272.36731590  energy(sigma->0) =    -1272.41582615


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      1.1010: real time      1.1095
    SETDIJ:  cpu time      0.0143: real time      0.0144
     EDDAV:  cpu time    482.5759: real time    487.0395
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.5175: real time      8.5734
    MIXING:  cpu time      0.1738: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time    492.3851: real time    496.9143

 eigenvalue-minimisations  :  8880
 total energy-change (2. order) : 0.2506950E-02  (-0.1524269E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8822439 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.718959     -1.610750 electrons x Angstroem
 Tr[quadrupol]     -7687.401850

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075387 eV
 added-field ion interaction         51.894770 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99909E-01    rms(broyden)= 0.99909E-01
  rms(prec ) = 0.11763E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0089
  2.7885  2.3928  2.3568  2.1830  2.1830  2.2253  1.8841  1.8841  1.6669  1.6669
  1.3164  1.3164  1.4045  1.4045  1.2866  1.1841  1.1841  1.1287  1.1287  1.0615
  1.0615  0.9672  0.7621  0.7621  0.0070  0.0031  0.0078  0.1408  0.1408  0.0705
  0.1198  0.1198  0.7569  0.7569  0.2317  0.4892  0.4892  0.5982  0.5982  0.5828
  0.5828  0.4623  0.5179  0.5179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.62902606
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256328.79334015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.38510853
  PAW double counting   =     57732.06381891   -57865.25561734
  entropy T*S    EENTRO =        -0.09227416
  eigenvalues    EBANDS =     -7073.83241337
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.46182946 eV

  energy without entropy =    -1272.36955530  energy(sigma->0) =    -1272.41569238


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      1.1035: real time      1.1096
    SETDIJ:  cpu time      0.0143: real time      0.0144
     EDDAV:  cpu time    469.3553: real time    473.3593
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      8.4784: real time      8.5398
    MIXING:  cpu time      0.1671: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time    479.1209: real time    483.1934

 eigenvalue-minimisations  :  8568
 total energy-change (2. order) : 0.9496777E-03  (-0.6423295E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8810939 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.720259     -1.613663 electrons x Angstroem
 Tr[quadrupol]     -7687.414494

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075660 eV
 added-field ion interaction         51.988624 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96176E-01    rms(broyden)= 0.96176E-01
  rms(prec ) = 0.11140E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9810
  2.4848  2.3161  2.3161  2.1399  1.9949  1.9949  1.8899  1.6168  1.6168  1.5592
  1.5592  1.3329  1.3329  1.1736  1.1736  1.0128  1.0128  0.9174  0.9174  0.7845
  0.7845  0.9776  0.0061  0.0071  0.0416  0.0791  0.1370  0.1370  0.2473  0.2473
  0.2755  0.2755  0.6746  0.6746  0.7242  0.7242  0.5595  0.5595  0.5323  0.4298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.72260733
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256328.74349017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.38232410
  PAW double counting   =     57730.96115291   -57864.15216984
  entropy T*S    EENTRO =        -0.09656810
  eigenvalues    EBANDS =     -7073.96859808
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.46087978 eV

  energy without entropy =    -1272.36431168  energy(sigma->0) =    -1272.41259573


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      1.1040: real time      1.1100
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time    543.0478: real time    547.5699
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4351: real time      8.4943
    MIXING:  cpu time      0.1605: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time    552.7634: real time    557.3516

 eigenvalue-minimisations  : 10248
 total energy-change (2. order) : 0.2098016E-01  (-0.2570799E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8763041 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.719792     -1.612618 electrons x Angstroem
 Tr[quadrupol]     -7687.909881

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075562 eV
 added-field ion interaction         51.954939 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74476E-01    rms(broyden)= 0.74476E-01
  rms(prec ) = 0.83186E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9801
  2.4672  2.3580  2.3580  2.0822  1.9685  1.9328  1.9328  1.6786  1.6786  1.5481
  1.5481  1.2602  1.2602  1.1552  1.1552  1.0923  1.0923  0.9089  0.9089  0.7999
  0.7999  1.0162  0.2920  0.2920  0.0058  0.0078  0.0343  0.1341  0.1341  0.1019
  0.8106  0.8106  0.2685  0.2685  0.6870  0.6870  0.6136  0.5327  0.5327  0.5334
  0.4371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.68901999
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256333.07359956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.38905563
  PAW double counting   =     57728.94912532   -57862.14476483
  entropy T*S    EENTRO =        -0.10786867
  eigenvalues    EBANDS =     -7069.57472957
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.43989962 eV

  energy without entropy =    -1272.33203095  energy(sigma->0) =    -1272.38596528


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      1.0999: real time      1.1061
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time    457.4053: real time    461.2524
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4869: real time      8.5540
    MIXING:  cpu time      0.1685: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time    467.1757: real time    471.0972

 eigenvalue-minimisations  :  8400
 total energy-change (2. order) :-0.2248747E-02  (-0.4226248E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8780997 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.719899     -1.612856 electrons x Angstroem
 Tr[quadrupol]     -7688.009268

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075585 eV
 added-field ion interaction         51.962619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79429E-01    rms(broyden)= 0.79429E-01
  rms(prec ) = 0.90395E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9880
  2.4264  2.4264  2.3237  2.0651  2.0651  1.9501  1.9501  1.8525  1.6281  1.6281
  1.3782  1.3782  1.1456  1.1456  1.3652  0.9677  0.9677  1.1500  1.1500  0.6409
  0.6409  1.0023  0.6822  0.6822  0.8196  0.8196  0.0066  0.0071  0.0465  0.0465
  0.1341  0.1341  0.3006  0.3006  0.1867  0.6779  0.6779  0.7180  0.4373  0.5160
  0.5160  0.5367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.69667740
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256333.84074788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.39404876
  PAW double counting   =     57728.61140430   -57861.80435636
  entropy T*S    EENTRO =        -0.10398173
  eigenvalues    EBANDS =     -7068.82905493
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.44214837 eV

  energy without entropy =    -1272.33816664  energy(sigma->0) =    -1272.39015750


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      1.1012: real time      1.1082
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time    497.5848: real time    501.9582
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4745: real time      8.5316
    MIXING:  cpu time      0.1728: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    507.3473: real time    511.7860

 eigenvalue-minimisations  :  9208
 total energy-change (2. order) : 0.2293592E-03  (-0.9126324E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8779369 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.720942     -1.615194 electrons x Angstroem
 Tr[quadrupol]     -7688.085148

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075804 eV
 added-field ion interaction         52.037948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78710E-01    rms(broyden)= 0.78710E-01
  rms(prec ) = 0.89423E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0037
  2.6207  2.3120  2.3120  2.2978  2.1499  2.0605  2.0605  1.8672  1.6509  1.5187
  1.5187  1.2752  1.2752  1.0278  1.0278  1.2924  1.2924  1.0891  1.0891  1.0368
  0.9222  0.9222  0.8008  0.8008  0.0068  0.0069  0.0437  0.1241  0.1241  0.0720
  0.3252  0.3252  0.1949  0.6237  0.6237  0.6309  0.6309  0.6880  0.6880  0.3632
  0.5302  0.4682  0.4682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.77178778
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256334.34079582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.39340892
  PAW double counting   =     57729.45139070   -57862.64420065
  entropy T*S    EENTRO =        -0.10440287
  eigenvalues    EBANDS =     -7068.40296913
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.44191901 eV

  energy without entropy =    -1272.33751614  energy(sigma->0) =    -1272.38971757


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      1.1017: real time      1.1078
    SETDIJ:  cpu time      0.0134: real time      0.0134
     EDDAV:  cpu time    489.0903: real time    493.2314
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4946: real time      8.5565
    MIXING:  cpu time      0.1781: real time      0.1795
    --------------------------------------------
      LOOP:  cpu time    498.8806: real time    503.0911

 eigenvalue-minimisations  :  9040
 total energy-change (2. order) : 0.2973568E-03  (-0.1559962E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8797605 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.721610     -1.616690 electrons x Angstroem
 Tr[quadrupol]     -7688.231052

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075944 eV
 added-field ion interaction         52.086127 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78070E-01    rms(broyden)= 0.78070E-01
  rms(prec ) = 0.92841E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0183
  2.6562  2.3442  2.3442  2.2766  2.1470  2.1470  2.1140  1.9494  1.7239  1.7239
  1.6506  1.5114  1.2626  1.2626  1.0724  1.0724  1.0400  1.0400  1.1092  1.1092
  0.8168  0.8168  1.0331  0.0072  0.0066  0.0439  0.2699  0.2699  0.0719  0.1245
  0.1245  0.1794  0.8251  0.8251  0.6252  0.6252  0.6530  0.6530  0.4072  0.5179
  0.5179  0.6677  0.6677  0.5000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.81982597
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256335.39178141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.38715314
  PAW double counting   =     57728.96336849   -57862.15601869
  entropy T*S    EENTRO =        -0.09870500
  eigenvalues    EBANDS =     -7067.39932622
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.44162165 eV

  energy without entropy =    -1272.34291665  energy(sigma->0) =    -1272.39226915


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      1.1014: real time      1.1075
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time    440.7371: real time    444.6217
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.3932: real time      8.4530
    MIXING:  cpu time      0.1705: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time    450.4174: real time    454.3691

 eigenvalue-minimisations  :  7944
 total energy-change (2. order) : 0.1230148E-02  (-0.6217852E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8788565 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.723219     -1.620296 electrons x Angstroem
 Tr[quadrupol]     -7688.365507

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.076283 eV
 added-field ion interaction         52.202308 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75682E-01    rms(broyden)= 0.75682E-01
  rms(prec ) = 0.88843E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0117
  2.9019  2.3241  2.3241  2.0765  2.0765  1.7589  1.7589  1.6757  1.6757  1.2151
  1.2151  1.3459  1.3459  1.4470  1.4470  1.0487  1.0487  0.0048  0.0104  0.0639
  0.0639  0.1686  0.1686  0.1522  0.7900  0.7900  0.2965  0.9111  0.9111  0.6770
  0.6770  0.3802  0.4554  0.8606  0.8606  0.9003  0.6779  0.6779  0.5938  0.6902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.93566812
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256336.25328230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.38410612
  PAW double counting   =     57729.33995828   -57862.53192957
  entropy T*S    EENTRO =        -0.10111881
  eigenvalues    EBANDS =     -7066.64765540
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.44039150 eV

  energy without entropy =    -1272.33927269  energy(sigma->0) =    -1272.38983210


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      1.0992: real time      1.1061
    SETDIJ:  cpu time      0.0144: real time      0.0145
     EDDAV:  cpu time    510.1452: real time    514.4067
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4723: real time      8.5418
    MIXING:  cpu time      0.1641: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time    519.8978: real time    524.2367

 eigenvalue-minimisations  :  9520
 total energy-change (2. order) : 0.3226378E-02  (-0.1248074E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8734400 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.727290     -1.629416 electrons x Angstroem
 Tr[quadrupol]     -7688.673414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.077145 eV
 added-field ion interaction         52.496136 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69556E-01    rms(broyden)= 0.69556E-01
  rms(prec ) = 0.73189E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0280
  2.8328  2.3100  2.3100  1.9961  1.9961  2.0328  2.0328  1.8778  1.1965  1.1965
  1.5920  1.5920  1.5612  1.4090  1.4090  1.2275  0.9970  0.9970  0.0568  0.0568
  0.0049  0.0152  0.1534  0.1884  0.1884  0.6986  0.6986  0.9998  0.9998  0.7964
  0.7964  0.5797  0.5797  0.3861  0.4483  0.4483  0.4592  0.8281  0.8281  0.6859
  0.6859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       471.22863498
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256338.16949895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.37983030
  PAW double counting   =     57728.90176389   -57862.09098875
  entropy T*S    EENTRO =        -0.11653140
  eigenvalues    EBANDS =     -7065.00423727
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.43716512 eV

  energy without entropy =    -1272.32063372  energy(sigma->0) =    -1272.37889942


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time      1.0990: real time      1.1061
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time    488.6557: real time    492.8247
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.7123: real time      8.7753
    MIXING:  cpu time      0.1658: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time    498.6474: real time    502.8874

 eigenvalue-minimisations  :  9000
 total energy-change (2. order) : 0.2289578E-02  (-0.6790672E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8763043 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.728003     -1.631013 electrons x Angstroem
 Tr[quadrupol]     -7688.870573

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.077296 eV
 added-field ion interaction         52.547577 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58658E-01    rms(broyden)= 0.58658E-01
  rms(prec ) = 0.67919E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0349
  2.6952  2.5690  2.3262  2.3262  2.1180  2.1180  1.5777  1.5777  1.8695  1.1893
  1.1893  1.6498  1.6381  1.6381  1.3213  1.3213  1.3740  1.0062  1.0062  0.0048
  0.0292  0.0292  0.0788  0.0788  0.1712  0.1712  0.6916  0.6916  0.3529  0.3529
  0.7145  0.7145  0.9565  0.7838  0.7838  0.8006  0.8006  0.4059  0.5114  0.5114
  0.6591  0.6591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       471.27992470
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256339.47258930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.36923451
  PAW double counting   =     57729.53169078   -57862.72221974
  entropy T*S    EENTRO =        -0.10888068
  eigenvalues    EBANDS =     -7063.74589789
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.43487555 eV

  energy without entropy =    -1272.32599486  energy(sigma->0) =    -1272.38043520


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time      1.1023: real time      1.1089
    SETDIJ:  cpu time      0.0159: real time      0.0160
     EDDAV:  cpu time    415.3056: real time    418.8208
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.5852: real time      8.6738
    MIXING:  cpu time      0.1760: real time      0.1770
    --------------------------------------------
      LOOP:  cpu time    425.1875: real time    428.7990

 eigenvalue-minimisations  :  7320
 total energy-change (2. order) : 0.6463431E-03  (-0.1004020E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8753970 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.729960     -1.635398 electrons x Angstroem
 Tr[quadrupol]     -7688.929415

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.077712 eV
 added-field ion interaction         52.688879 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57256E-01    rms(broyden)= 0.57256E-01
  rms(prec ) = 0.64869E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0394
  2.6399  2.6399  2.3839  2.3839  2.1009  2.1009  1.6656  1.6656  1.7025  1.7025
  1.7062  1.2299  1.2299  1.5743  1.3717  1.3717  1.3721  0.9847  0.9847  0.0048
  0.0296  0.0296  0.0998  0.0998  0.8411  0.8411  0.6820  0.6820  0.1580  0.2659
  0.2659  0.9677  0.8287  0.8287  0.7155  0.7155  0.4196  0.4835  0.4835  0.5649
  0.5649  0.6559  0.6559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       471.42081050
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256339.66299143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.36622954
  PAW double counting   =     57729.99616716   -57863.18663415
  entropy T*S    EENTRO =        -0.11119731
  eigenvalues    EBANDS =     -7063.69047559
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.43422920 eV

  energy without entropy =    -1272.32303190  energy(sigma->0) =    -1272.37863055


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time      1.1005: real time      1.1076
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time    475.8955: real time    479.8520
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      8.4710: real time      8.5771
    MIXING:  cpu time      0.1781: real time      0.1794
    --------------------------------------------
      LOOP:  cpu time    485.6610: real time    489.7322

 eigenvalue-minimisations  :  8744
 total energy-change (2. order) : 0.1206625E-02  (-0.2165930E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8742428 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.731756     -1.639422 electrons x Angstroem
 Tr[quadrupol]     -7688.989800

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.078095 eV
 added-field ion interaction         52.818506 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54282E-01    rms(broyden)= 0.54282E-01
  rms(prec ) = 0.60238E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0486
  2.8057  2.8057  2.4007  2.2990  2.0985  2.0985  1.7610  1.7610  1.8199  1.8199
  1.5842  1.2381  1.2381  1.4424  1.3439  1.3439  1.1806  1.0622  1.0622  1.0154
  1.0154  0.8846  0.8846  0.0273  0.0273  0.0044  0.7074  0.7074  0.0501  0.1249
  0.2053  0.2053  0.6831  0.6831  0.4126  0.4126  0.3879  0.6936  0.6936  0.5521
  0.5521  0.6164  0.6164  0.8103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       471.55005469
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256339.86877370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.36344566
  PAW double counting   =     57729.62502198   -57862.81516455
  entropy T*S    EENTRO =        -0.11394677
  eigenvalues    EBANDS =     -7063.60752196
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.43302258 eV

  energy without entropy =    -1272.31907581  energy(sigma->0) =    -1272.37604920


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time      1.1029: real time      1.1089
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time    435.6871: real time    439.2773
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      8.4284: real time      8.4886
    MIXING:  cpu time      0.1693: real time      0.1710
    --------------------------------------------
      LOOP:  cpu time    445.4031: real time    449.0612

 eigenvalue-minimisations  :  7832
 total energy-change (2. order) : 0.8502370E-03  (-0.1216026E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8738347 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.733412     -1.643130 electrons x Angstroem
 Tr[quadrupol]     -7689.081017

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.078449 eV
 added-field ion interaction         52.937978 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51939E-01    rms(broyden)= 0.51939E-01
  rms(prec ) = 0.57218E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0406
  2.5103  2.5103  2.4423  2.4423  2.1582  2.1582  1.9980  1.8120  1.2392  1.2392
  1.5339  1.5339  1.5559  1.1677  1.1677  1.2652  1.2652  0.0059  0.0121  0.1868
  0.1868  0.0821  0.1561  0.1561  0.8549  0.8549  0.7587  0.7587  0.9515  0.9515
  0.3723  0.3723  0.4072  0.6161  0.6161  0.7481  0.6716  0.6716  0.6629  0.5700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       471.66917227
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256340.33693997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.36047639
  PAW double counting   =     57728.95329591   -57862.14215349
  entropy T*S    EENTRO =        -0.11526391
  eigenvalues    EBANDS =     -7063.25462160
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.43217234 eV

  energy without entropy =    -1272.31690843  energy(sigma->0) =    -1272.37454039


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time      1.0972: real time      1.1205
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time    473.9642: real time    477.9385
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4241: real time      8.4912
    MIXING:  cpu time      0.1617: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time    483.6616: real time    487.7276

 eigenvalue-minimisations  :  8744
 total energy-change (2. order) : 0.2268739E-02  (-0.6597954E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8719617 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.739314     -1.656355 electrons x Angstroem
 Tr[quadrupol]     -7689.291321

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.079717 eV
 added-field ion interaction         53.364048 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48251E-01    rms(broyden)= 0.48251E-01
  rms(prec ) = 0.50798E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0643
  3.0303  3.0303  2.3045  2.3045  2.0890  2.0890  1.8971  1.8186  1.8186  1.6747
  1.3757  1.3757  1.1831  1.1831  1.3814  1.2843  1.2315  0.0058  0.0144  0.0635
  0.1812  0.1812  0.7247  0.7247  0.8597  0.8597  0.1910  0.1910  0.9316  0.9316
  0.7422  0.7422  0.3883  0.3883  0.4005  0.8110  0.6233  0.6233  0.7077  0.6380
  0.6380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       472.09397528
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256341.12516466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.35291825
  PAW double counting   =     57727.28662599   -57860.47108625
  entropy T*S    EENTRO =        -0.12050207
  eigenvalues    EBANDS =     -7062.88053221
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42990360 eV

  energy without entropy =    -1272.30940153  energy(sigma->0) =    -1272.36965257


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time      1.1038: real time      1.1110
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time    498.3228: real time    502.4765
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4533: real time      8.5104
    MIXING:  cpu time      0.1649: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time    508.0606: real time    512.2799

 eigenvalue-minimisations  :  9256
 total energy-change (2. order) : 0.2850564E-02  (-0.1967914E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8713295 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.743913     -1.666658 electrons x Angstroem
 Tr[quadrupol]     -7689.495981

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.080711 eV
 added-field ion interaction         53.695998 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37876E-01    rms(broyden)= 0.37876E-01
  rms(prec ) = 0.39812E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0630
  3.0499  3.0499  2.3106  2.3106  2.1478  2.1478  1.9056  1.8036  1.8036  1.7408
  1.4726  1.4726  1.1955  1.1955  1.3731  1.2524  1.2524  0.3501  0.3501  0.0058
  0.0170  0.0480  0.7406  0.7406  0.8535  0.8535  0.9359  0.9359  0.1994  0.1994
  0.1931  0.9398  0.7329  0.7329  0.2947  0.3993  0.3993  0.6324  0.6324  0.7053
  0.6341  0.6341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       472.42493028
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256342.00780095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.34318179
  PAW double counting   =     57725.02078590   -57858.20301553
  entropy T*S    EENTRO =        -0.12244371
  eigenvalues    EBANDS =     -7062.31655289
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42705304 eV

  energy without entropy =    -1272.30460933  energy(sigma->0) =    -1272.36583118


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time      1.1050: real time      1.1110
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time    465.9767: real time    469.8655
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4894: real time      8.5463
    MIXING:  cpu time      0.1725: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    475.7575: real time    479.7102

 eigenvalue-minimisations  :  8512
 total energy-change (2. order) : 0.6642094E-03  (-0.4908279E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8709152 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.745997     -1.671326 electrons x Angstroem
 Tr[quadrupol]     -7689.541925

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081164 eV
 added-field ion interaction         53.846378 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35540E-01    rms(broyden)= 0.35540E-01
  rms(prec ) = 0.37002E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0660
  3.0550  3.0550  2.4275  2.2833  2.1937  2.1937  1.8996  1.7920  1.7920  1.7422
  1.4767  1.4767  1.1848  1.1848  0.5797  0.5797  1.3771  1.2843  1.2843  0.0060
  0.0130  0.0429  0.1703  0.1703  0.2671  0.2671  0.7443  0.7443  0.8591  0.8591
  0.9063  0.9063  0.9369  0.7876  0.7876  0.4080  0.4080  0.4426  0.6211  0.6211
  0.7380  0.6335  0.6335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       472.57485725
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256342.08121288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.34214388
  PAW double counting   =     57724.25586278   -57857.43744654
  entropy T*S    EENTRO =        -0.12378036
  eigenvalues    EBANDS =     -7062.39067503
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42638883 eV

  energy without entropy =    -1272.30260847  energy(sigma->0) =    -1272.36449865


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time      1.1073: real time      1.1134
    SETDIJ:  cpu time      0.0135: real time      0.0136
     EDDAV:  cpu time    480.4260: real time    484.3727
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4185: real time      8.4804
    MIXING:  cpu time      0.1823: real time      0.1831
    --------------------------------------------
      LOOP:  cpu time    490.1501: real time    494.1657

 eigenvalue-minimisations  :  8880
 total energy-change (2. order) : 0.5996905E-03  (-0.2115126E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8705037 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.747674     -1.675083 electrons x Angstroem
 Tr[quadrupol]     -7689.583288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081529 eV
 added-field ion interaction         53.967437 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33492E-01    rms(broyden)= 0.33492E-01
  rms(prec ) = 0.34453E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0928
  3.0944  3.0944  2.6796  2.4305  2.1914  2.1914  1.5427  1.5427  1.7768  1.7768
  1.8747  1.8328  1.3500  1.3500  1.4148  1.3090  1.3090  1.0238  1.0238  0.0059
  0.0138  0.7472  0.7472  0.0649  0.1905  0.1905  0.2014  0.2014  0.8339  0.8339
  0.9258  0.9258  0.9381  0.7637  0.7637  0.3366  0.4232  0.4232  0.4211  0.6285
  0.6285  0.7121  0.7121  0.6411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       472.69555124
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256342.18726719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.34066661
  PAW double counting   =     57723.46112131   -57856.64229220
  entropy T*S    EENTRO =        -0.12500994
  eigenvalues    EBANDS =     -7062.40242104
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42578914 eV

  energy without entropy =    -1272.30077920  energy(sigma->0) =    -1272.36328417


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time      1.1080: real time      1.1143
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time    422.3752: real time    425.9782
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4377: real time      8.4985
    MIXING:  cpu time      0.1642: real time      0.1650
    --------------------------------------------
      LOOP:  cpu time    432.0994: real time    435.7704

 eigenvalue-minimisations  :  7504
 total energy-change (2. order) : 0.1035269E-02  (-0.5386907E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8697135 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.751482     -1.683616 electrons x Angstroem
 Tr[quadrupol]     -7689.575926

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082362 eV
 added-field ion interaction         54.242347 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29979E-01    rms(broyden)= 0.29979E-01
  rms(prec ) = 0.30337E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1046
  3.6080  2.6430  2.5162  2.2583  2.2583  2.1126  2.0305  2.0305  1.6712  1.6712
  1.6569  1.4179  1.4179  1.1789  1.1789  0.0065  0.0157  0.0494  0.1558  0.1558
  0.1187  0.7442  0.7442  0.8578  0.8578  1.0439  1.0439  1.0644  0.4223  0.4223
  0.7759  0.7759  0.4563  0.5967  0.5967  0.5936  0.5936  0.7065  0.8679  0.8679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       472.96962822
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256341.60342735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.33564097
  PAW double counting   =     57722.65450451   -57855.83471985
  entropy T*S    EENTRO =        -0.12739073
  eigenvalues    EBANDS =     -7063.25285171
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42475387 eV

  energy without entropy =    -1272.29736314  energy(sigma->0) =    -1272.36105850


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time      1.1069: real time      1.1137
    SETDIJ:  cpu time      0.0129: real time      0.0130
     EDDAV:  cpu time    523.4075: real time    527.7542
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4973: real time      8.5639
    MIXING:  cpu time      0.1629: real time      0.1645
    --------------------------------------------
      LOOP:  cpu time    533.1901: real time    537.6118

 eigenvalue-minimisations  :  9928
 total energy-change (2. order) : 0.1182871E-02  (-0.1357262E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8678257 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.756870     -1.695686 electrons x Angstroem
 Tr[quadrupol]     -7689.613567

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083547 eV
 added-field ion interaction         54.631214 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26311E-01    rms(broyden)= 0.26311E-01
  rms(prec ) = 0.26926E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0899
  3.5985  2.6464  2.3344  2.3344  2.1576  2.1576  1.9969  1.9969  1.7348  1.7348
  1.6437  1.4994  1.4125  1.1815  1.1815  0.7926  0.7926  0.0065  0.0160  0.0469
  0.0792  0.0792  0.4136  0.4136  0.2535  1.0312  1.0312  0.7833  0.7833  0.8605
  0.8605  0.4561  0.5288  0.5288  0.9936  0.5573  0.6541  0.6541  0.7411  0.8588
  0.8588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.35730958
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256341.18306587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.32992658
  PAW double counting   =     57721.33531553   -57854.51419973
  entropy T*S    EENTRO =        -0.13258180
  eigenvalues    EBANDS =     -7064.05013736
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42357100 eV

  energy without entropy =    -1272.29098920  energy(sigma->0) =    -1272.35728010


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time      1.1072: real time      1.1134
    SETDIJ:  cpu time      0.0142: real time      0.0142
     EDDAV:  cpu time    463.7163: real time    467.6053
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.5204: real time      8.5818
    MIXING:  cpu time      0.1660: real time      0.1670
    --------------------------------------------
      LOOP:  cpu time    473.5265: real time    477.4841

 eigenvalue-minimisations  :  8448
 total energy-change (2. order) :-0.3518011E-04  (-0.3537385E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8675319 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.757502     -1.697103 electrons x Angstroem
 Tr[quadrupol]     -7689.597123

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083687 eV
 added-field ion interaction         54.676852 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26285E-01    rms(broyden)= 0.26285E-01
  rms(prec ) = 0.27267E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0850
  3.6552  2.6619  2.3308  2.3308  2.1456  2.1456  2.0448  2.0448  1.6924  1.6924
  1.6464  1.4869  1.2549  1.2549  0.9042  0.9042  0.5924  0.5924  0.0067  0.0162
  0.0416  0.0549  0.1108  1.2284  0.9690  0.9690  0.9908  0.9908  0.9681  0.9681
  0.3298  0.3298  0.6727  0.6727  0.7821  0.7821  0.4357  0.5354  0.5354  0.6172
  0.6172  0.5630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.40280861
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256340.96544329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.32868649
  PAW double counting   =     57721.46705722   -57854.64577490
  entropy T*S    EENTRO =        -0.13355947
  eigenvalues    EBANDS =     -7064.31124290
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42360618 eV

  energy without entropy =    -1272.29004670  energy(sigma->0) =    -1272.35682644


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time      1.1089: real time      1.1150
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time    395.3875: real time    398.7948
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.3708: real time      8.4317
    MIXING:  cpu time      0.1691: real time      0.1701
    --------------------------------------------
      LOOP:  cpu time    405.0504: real time    408.5259

 eigenvalue-minimisations  :  6936
 total energy-change (2. order) :-0.1444488E-03  (-0.3888945E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8672768 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.757721     -1.697592 electrons x Angstroem
 Tr[quadrupol]     -7689.559969

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083735 eV
 added-field ion interaction         54.692629 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26671E-01    rms(broyden)= 0.26671E-01
  rms(prec ) = 0.27996E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1309
  4.6218  2.4742  2.3936  2.3936  2.2265  2.2265  2.0284  2.0284  1.8181  1.8181
  1.6142  1.6142  1.6152  1.2108  1.2108  0.0067  0.0133  0.0452  0.0602  0.1114
  0.6596  0.6596  1.2144  1.2144  0.8982  0.8982  1.0219  1.0219  0.2682  0.9145
  0.9145  0.7327  0.7327  0.5320  0.5320  0.7819  0.7819  0.5161  0.5161  0.4334
  0.6785  0.5880  0.5880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.41853667
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256340.65197527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.32801829
  PAW double counting   =     57721.67972023   -57854.85849691
  entropy T*S    EENTRO =        -0.13429403
  eigenvalues    EBANDS =     -7064.63912168
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42375063 eV

  energy without entropy =    -1272.28945660  energy(sigma->0) =    -1272.35660361


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time      1.1062: real time      1.1130
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time    440.5083: real time    444.2993
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.3878: real time      8.4472
    MIXING:  cpu time      0.1788: real time      0.1797
    --------------------------------------------
      LOOP:  cpu time    450.1961: real time    454.0543

 eigenvalue-minimisations  :  7968
 total energy-change (2. order) :-0.5787826E-03  (-0.2863792E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8667712 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.758501     -1.699341 electrons x Angstroem
 Tr[quadrupol]     -7689.433176

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083908 eV
 added-field ion interaction         54.748958 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28699E-01    rms(broyden)= 0.28699E-01
  rms(prec ) = 0.30923E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1561
  5.2818  2.7129  2.3691  2.3691  2.3509  2.2478  1.9489  1.9489  1.9219  1.9219
  1.6684  1.6684  1.6205  1.2968  1.2968  1.3286  0.6734  0.6734  0.9129  0.9129
  0.0067  0.0155  0.0458  0.0622  0.1183  1.1964  0.9829  0.9829  0.8195  0.8195
  0.2830  0.5574  0.5574  0.4760  0.4760  0.4343  0.9109  0.8459  0.5896  0.5896
  0.6931  0.6931  0.7942  0.7942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.47469336
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256339.58105669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.32668418
  PAW double counting   =     57722.09280872   -57855.27148862
  entropy T*S    EENTRO =        -0.13615433
  eigenvalues    EBANDS =     -7065.76367809
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42432941 eV

  energy without entropy =    -1272.28817508  energy(sigma->0) =    -1272.35625224


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time      1.1092: real time      1.1153
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time    418.6135: real time    422.1146
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4321: real time      8.4919
    MIXING:  cpu time      0.1652: real time      0.1659
    --------------------------------------------
      LOOP:  cpu time    428.3355: real time    431.9033

 eigenvalue-minimisations  :  7440
 total energy-change (2. order) :-0.2716947E-03  (-0.1002316E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8664582 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.759371     -1.701290 electrons x Angstroem
 Tr[quadrupol]     -7689.368281

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084100 eV
 added-field ion interaction         54.811750 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30059E-01    rms(broyden)= 0.30059E-01
  rms(prec ) = 0.32825E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1305
  4.4290  2.5075  2.5075  2.3419  2.3419  2.2032  2.0557  2.0557  1.9830  1.5160
  1.4091  1.4091  1.3436  1.1083  1.1083  1.0668  1.0668  0.5652  0.5652  0.0118
  0.0470  0.0470  0.1356  1.0808  0.9600  0.9600  0.8153  0.8153  0.2584  0.8678
  0.5133  0.5133  0.4216  0.4457  0.4457  0.6958  0.6958  0.7404  0.6385  0.5291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.53729285
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256338.99902625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.32631662
  PAW double counting   =     57722.24418426   -57855.42284049
  entropy T*S    EENTRO =        -0.13715599
  eigenvalues    EBANDS =     -7066.40723417
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42460111 eV

  energy without entropy =    -1272.28744512  energy(sigma->0) =    -1272.35602311


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time      1.1042: real time      1.1111
    SETDIJ:  cpu time      0.0133: real time      0.0133
     EDDAV:  cpu time    496.8897: real time    501.0143
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4750: real time      8.5363
    MIXING:  cpu time      0.1613: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time    506.6460: real time    510.8401

 eigenvalue-minimisations  :  9212
 total energy-change (2. order) : 0.2629968E-02  (-0.4151146E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8695087 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.754409     -1.690172 electrons x Angstroem
 Tr[quadrupol]     -7689.986131

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083005 eV
 added-field ion interaction         54.453556 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13994E-01    rms(broyden)= 0.13994E-01
  rms(prec ) = 0.14470E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1295
  4.4995  2.5037  2.5037  2.1057  2.1057  2.3665  2.2404  2.2404  2.0314  1.5951
  1.3236  1.3236  1.4198  1.1451  1.1451  1.2962  0.6373  0.6373  0.9481  0.9481
  0.0049  0.0308  0.0580  0.1781  0.1781  0.9919  0.9919  0.8377  0.8377  0.9414
  0.9414  0.3860  0.3860  0.5104  0.5104  0.4176  0.7131  0.6700  0.6700  0.5060
  0.5332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.18019490
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256344.18540446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31856094
  PAW double counting   =     57721.53924058   -57854.72232174
  entropy T*S    EENTRO =        -0.12745843
  eigenvalues    EBANDS =     -7060.85864499
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42197114 eV

  energy without entropy =    -1272.29451271  energy(sigma->0) =    -1272.35824192


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time      1.1062: real time      1.1125
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time    467.5152: real time    472.3778
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4519: real time      8.5217
    MIXING:  cpu time      0.1696: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time    477.2573: real time    482.1972

 eigenvalue-minimisations  :  8528
 total energy-change (2. order) : 0.1044957E-03  (-0.7449704E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8692375 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.754279     -1.689882 electrons x Angstroem
 Tr[quadrupol]     -7690.009619

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082976 eV
 added-field ion interaction         54.444205 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12533E-01    rms(broyden)= 0.12533E-01
  rms(prec ) = 0.12915E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1395
  4.4637  2.5376  2.5376  2.2825  2.2773  2.2773  2.0680  2.0680  2.0464  1.5959
  1.5959  1.6545  1.4091  1.2869  1.1466  1.1466  1.0170  1.0170  0.0141  0.0419
  0.0419  0.7009  0.7009  1.0401  1.0401  0.8813  0.8813  0.9494  0.9494  0.1735
  0.1735  0.4000  0.4000  0.3209  0.5902  0.5902  0.7397  0.7397  0.6534  0.4172
  0.4729  0.5198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.17087160
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256344.34655683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31793914
  PAW double counting   =     57721.89188080   -57855.07523050
  entropy T*S    EENTRO =        -0.12783814
  eigenvalues    EBANDS =     -7060.68679478
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42186664 eV

  energy without entropy =    -1272.29402851  energy(sigma->0) =    -1272.35794757


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time      1.1036: real time      1.1105
    SETDIJ:  cpu time      0.0161: real time      0.0162
     EDDAV:  cpu time    457.3908: real time    461.1934
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4914: real time      8.5497
    MIXING:  cpu time      0.1686: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time    467.1729: real time    471.0416

 eigenvalue-minimisations  :  8368
 total energy-change (2. order) : 0.9565294E-04  (-0.2423638E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8682821 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.754078     -1.689431 electrons x Angstroem
 Tr[quadrupol]     -7690.038516

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082932 eV
 added-field ion interaction         54.429676 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12226E-01    rms(broyden)= 0.12226E-01
  rms(prec ) = 0.12882E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1591
  4.5979  2.6517  2.5495  2.4180  2.3186  2.3186  2.0660  2.0660  2.0466  1.6934
  1.6934  1.8013  1.4428  1.4428  1.4101  1.1474  1.1474  0.9396  0.9396  0.0152
  0.0472  0.0472  0.6995  0.6995  0.9215  0.9215  0.9477  0.9477  0.9672  0.1526
  0.1804  0.4008  0.4008  0.7805  0.7805  0.3850  0.3850  0.5832  0.5832  0.7054
  0.6531  0.4420  0.5034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.15638737
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256344.53634708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31751500
  PAW double counting   =     57723.33587150   -57856.52110192
  entropy T*S    EENTRO =        -0.13131252
  eigenvalues    EBANDS =     -7060.47664541
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42177099 eV

  energy without entropy =    -1272.29045847  energy(sigma->0) =    -1272.35611473


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time      1.1094: real time      1.1154
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time    432.5513: real time    436.2225
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4711: real time      8.5271
    MIXING:  cpu time      0.1760: real time      0.1768
    --------------------------------------------
      LOOP:  cpu time    442.3207: real time    446.0547

 eigenvalue-minimisations  :  7824
 total energy-change (2. order) :-0.6051102E-03  (-0.5473749E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8673230 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.753778     -1.688760 electrons x Angstroem
 Tr[quadrupol]     -7689.905850

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082866 eV
 added-field ion interaction         54.408056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13075E-01    rms(broyden)= 0.13075E-01
  rms(prec ) = 0.15740E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1855
  5.8237  2.5774  2.5774  2.4417  2.3174  2.3174  2.0947  2.0947  2.0478  2.0478
  1.5872  1.5872  1.5402  1.4245  1.4245  1.1456  1.1456  0.0180  0.0621  0.0621
  0.7075  0.7075  0.1316  0.9502  0.9502  0.8510  0.8510  0.1953  0.9671  0.9671
  0.9224  0.9224  0.3933  0.3933  0.8110  0.8110  0.3951  0.3951  0.5991  0.5991
  0.7267  0.6530  0.4234  0.5034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.13483359
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256343.50570759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31709792
  PAW double counting   =     57724.82571480   -57858.01323735
  entropy T*S    EENTRO =        -0.13429859
  eigenvalues    EBANDS =     -7061.48064094
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42237610 eV

  energy without entropy =    -1272.28807751  energy(sigma->0) =    -1272.35522680


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time      1.1045: real time      1.1103
    SETDIJ:  cpu time      0.0151: real time      0.0151
     EDDAV:  cpu time    476.7417: real time    480.8173
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      8.4247: real time      8.4907
    MIXING:  cpu time      0.1645: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time    486.4530: real time    490.6014

 eigenvalue-minimisations  :  8776
 total energy-change (2. order) :-0.1239672E-02  (-0.1156629E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8655532 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.755222     -1.691994 electrons x Angstroem
 Tr[quadrupol]     -7689.765931

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083184 eV
 added-field ion interaction         54.512264 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21097E-01    rms(broyden)= 0.21097E-01
  rms(prec ) = 0.27103E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1608
  4.6708  2.4755  2.4755  2.4316  2.3318  2.3318  2.3571  1.9087  1.7555  1.4720
  1.4720  1.5555  1.5555  1.4650  1.3247  1.3247  0.0286  0.0286  0.0603  1.0484
  1.0484  0.1402  0.7550  0.7550  0.5786  0.5786  0.2412  0.8219  0.8219  0.3324
  0.4869  0.4869  0.7898  0.7898  0.8258  0.7033  0.6559  0.6559  0.4233  0.4659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.23872317
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256342.26468455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31606329
  PAW double counting   =     57725.14421889   -57858.33120193
  entropy T*S    EENTRO =        -0.13890744
  eigenvalues    EBANDS =     -7062.82168928
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42361577 eV

  energy without entropy =    -1272.28470833  energy(sigma->0) =    -1272.35416205


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time      1.1053: real time      1.1127
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time    428.6539: real time    432.3021
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      8.4572: real time      8.5143
    MIXING:  cpu time      0.1614: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time    438.3933: real time    442.1071

 eigenvalue-minimisations  :  7692
 total energy-change (2. order) : 0.7965951E-03  (-0.6859553E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8662035 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.754864     -1.691193 electrons x Angstroem
 Tr[quadrupol]     -7689.831856

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083105 eV
 added-field ion interaction         54.486460 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17788E-01    rms(broyden)= 0.17788E-01
  rms(prec ) = 0.22307E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1630
  4.7742  2.4461  2.4461  2.2772  2.2772  2.4103  2.3442  2.2727  2.0756  1.4809
  1.4809  1.5282  1.4986  1.4986  1.2270  1.2270  0.0344  0.0344  1.0818  1.0818
  0.1207  0.1255  0.7600  0.7600  0.8239  0.8239  0.2411  0.5510  0.5510  0.9233
  0.3325  0.4824  0.4824  0.7900  0.7900  0.6749  0.6749  0.7715  0.6207  0.4242
  0.4630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.21299803
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256342.85086791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31826095
  PAW double counting   =     57724.62548185   -57857.81165504
  entropy T*S    EENTRO =        -0.13686821
  eigenvalues    EBANDS =     -7062.21403092
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42281918 eV

  energy without entropy =    -1272.28595097  energy(sigma->0) =    -1272.35438507


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time      1.1067: real time      1.1126
    SETDIJ:  cpu time      0.0129: real time      0.0130
     EDDAV:  cpu time    394.2804: real time    397.5268
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4439: real time      8.5012
    MIXING:  cpu time      0.1689: real time      0.1697
    --------------------------------------------
      LOOP:  cpu time    404.0153: real time    407.3258

 eigenvalue-minimisations  :  6908
 total energy-change (2. order) :-0.4668571E-03  (-0.1280673E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8654115 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.755359     -1.692302 electrons x Angstroem
 Tr[quadrupol]     -7689.813844

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083214 eV
 added-field ion interaction         54.522173 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20914E-01    rms(broyden)= 0.20914E-01
  rms(prec ) = 0.26937E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1741
  4.6814  2.6589  2.4586  2.4586  2.3799  2.3044  2.3044  2.0535  1.9147  1.9147
  1.8063  1.4539  1.4539  1.5110  1.3757  1.3757  0.0264  0.0587  0.0587  1.0725
  1.0725  1.0645  0.1398  0.6927  0.6927  0.5798  0.5798  0.2406  0.7745  0.7745
  0.8059  0.8059  0.4563  0.4563  0.3401  0.7829  0.7829  0.4211  0.4703  0.7608
  0.6183  0.6770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.24860244
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256342.68535044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31768411
  PAW double counting   =     57725.21439933   -57858.40099118
  entropy T*S    EENTRO =        -0.13865615
  eigenvalues    EBANDS =     -7062.41283622
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42328603 eV

  energy without entropy =    -1272.28462988  energy(sigma->0) =    -1272.35395796


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time      1.1076: real time      1.1137
    SETDIJ:  cpu time      0.0141: real time      0.0142
     EDDAV:  cpu time    415.2426: real time    418.7550
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4227: real time      8.4897
    MIXING:  cpu time      0.1756: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time    424.9650: real time    428.5516

 eigenvalue-minimisations  :  7432
 total energy-change (2. order) :-0.3303001E-05  (-0.1330882E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8654760 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.755285     -1.692135 electrons x Angstroem
 Tr[quadrupol]     -7689.809873

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083198 eV
 added-field ion interaction         54.516801 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20605E-01    rms(broyden)= 0.20605E-01
  rms(prec ) = 0.26563E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1549
  4.7188  2.6729  2.4632  2.4632  2.4239  2.2881  2.2881  2.0517  1.9282  1.9282
  1.8076  1.4393  1.4393  1.5113  1.3737  1.3737  0.0149  0.0149  0.1410  0.1410
  1.0849  1.0849  1.0974  0.1604  0.6699  0.6699  0.2445  0.7788  0.7788  0.8028
  0.8028  0.6110  0.6110  0.3349  0.4601  0.4601  0.7727  0.7727  0.4221  0.4714
  0.7708  0.6216  0.6949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.24324653
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256342.66487194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31769576
  PAW double counting   =     57725.24547812   -57858.43209199
  entropy T*S    EENTRO =        -0.13855426
  eigenvalues    EBANDS =     -7062.42805363
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42328934 eV

  energy without entropy =    -1272.28473508  energy(sigma->0) =    -1272.35401221


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time      1.1038: real time      1.1112
    SETDIJ:  cpu time      0.0143: real time      0.0145
     EDDAV:  cpu time    377.9327: real time    381.0972
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      8.4725: real time      8.5389
    MIXING:  cpu time      0.1746: real time      0.1757
    --------------------------------------------
      LOOP:  cpu time    387.7005: real time    390.9401

 eigenvalue-minimisations  :  6520
 total energy-change (2. order) :-0.5440300E-04  (-0.7359993E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8655372 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.755052     -1.691613 electrons x Angstroem
 Tr[quadrupol]     -7689.811207

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083146 eV
 added-field ion interaction         54.499974 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20715E-01    rms(broyden)= 0.20715E-01
  rms(prec ) = 0.26693E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1603
  4.7562  2.7336  2.4688  2.4688  2.4026  2.2884  2.2884  2.0769  1.9517  1.9517
  1.8584  1.4348  1.4348  1.4354  1.4354  1.4974  0.7207  0.7207  0.0296  0.0296
  0.3438  0.3438  1.0825  0.9885  0.9885  0.8098  0.8098  0.8366  0.8366  0.1841
  0.6357  0.6357  0.5343  0.5343  0.2421  0.3379  0.3379  0.7639  0.7639  0.8144
  0.7022  0.6045  0.4692  0.4719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.22647079
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256342.69387384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31770919
  PAW double counting   =     57725.27938354   -57858.46633299
  entropy T*S    EENTRO =        -0.13858248
  eigenvalues    EBANDS =     -7062.38198003
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42334374 eV

  energy without entropy =    -1272.28476126  energy(sigma->0) =    -1272.35405250


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time      1.1058: real time      1.1130
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time    449.3361: real time    453.1077
       DOS:  cpu time      0.0042: real time      0.0043
    CHARGE:  cpu time      8.4822: real time      8.5507
    MIXING:  cpu time      0.1699: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time    459.1107: real time    462.9588

 eigenvalue-minimisations  :  8256
 total energy-change (2. order) :-0.1694850E-03  (-0.6799172E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8655745 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.754695     -1.690815 electrons x Angstroem
 Tr[quadrupol]     -7689.773577

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083068 eV
 added-field ion interaction         54.474265 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21627E-01    rms(broyden)= 0.21627E-01
  rms(prec ) = 0.27928E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1547
  3.4499  2.6488  2.6488  2.3407  2.3407  2.1935  2.0497  2.0497  1.9220  1.9220
  1.0291  1.0291  1.5355  1.5355  1.2888  1.2888  1.3981  1.2521  0.0336  0.3864
  0.3864  0.1087  0.1334  0.2516  0.2516  0.9274  0.9274  0.7231  0.7231  0.9038
  0.8417  0.8417  0.7145  0.7145  0.7783  0.5299  0.5299  0.5698  0.4685  0.5191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.20084013
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256342.44301402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31781697
  PAW double counting   =     57725.34568101   -57858.53359962
  entropy T*S    EENTRO =        -0.13907219
  eigenvalues    EBANDS =     -7062.60602759
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42351322 eV

  energy without entropy =    -1272.28444104  energy(sigma->0) =    -1272.35397713


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time      1.2041: real time      1.2103
    SETDIJ:  cpu time      0.0934: real time      0.0940
     EDDAV:  cpu time    448.9240: real time    452.6849
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.5105: real time      8.5713
    MIXING:  cpu time      0.1607: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time    458.8952: real time    462.7245

 eigenvalue-minimisations  :  8160
 total energy-change (2. order) : 0.2414040E-03  (-0.3819606E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8665060 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.752493     -1.685881 electrons x Angstroem
 Tr[quadrupol]     -7689.804353

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082584 eV
 added-field ion interaction         54.315307 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17540E-01    rms(broyden)= 0.17540E-01
  rms(prec ) = 0.22032E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1705
  3.8824  2.7603  2.4938  2.4938  2.4069  2.2256  2.1131  2.1131  1.8270  1.8270
  1.4940  1.4940  1.1170  1.1170  1.4637  1.4637  1.4604  0.0339  1.1079  0.1248
  0.1248  0.9874  0.9874  0.8184  0.8184  0.1889  0.4316  0.4316  0.2613  0.5026
  0.5026  0.8261  0.8261  0.4040  0.6057  0.6057  0.5649  0.5649  0.8009  0.8009
  0.9158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.04236641
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256342.99942325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.32155421
  PAW double counting   =     57725.35441131   -57858.54326458
  entropy T*S    EENTRO =        -0.13654927
  eigenvalues    EBANDS =     -7061.89622872
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42327182 eV

  energy without entropy =    -1272.28672255  energy(sigma->0) =    -1272.35499718


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time      1.1081: real time      1.1139
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time    517.2026: real time    521.5722
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4353: real time      8.5099
    MIXING:  cpu time      0.1670: real time      0.1678
    --------------------------------------------
      LOOP:  cpu time    526.9288: real time    531.3796

 eigenvalue-minimisations  :  9680
 total energy-change (2. order) :-0.6923442E-03  (-0.3697246E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8664377 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.751182     -1.682942 electrons x Angstroem
 Tr[quadrupol]     -7689.654745

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082296 eV
 added-field ion interaction         54.220642 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18389E-01    rms(broyden)= 0.18389E-01
  rms(prec ) = 0.23438E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1824
  4.2395  3.0191  2.4289  2.4289  2.4342  2.2322  2.2322  2.0681  2.0681  1.4813
  1.4813  1.6718  1.1123  1.1123  1.5296  1.5296  1.4454  0.0298  0.1143  0.3860
  0.3860  0.2103  0.2103  0.2584  1.0879  1.0563  1.0563  0.8895  0.8895  0.3930
  0.7667  0.7667  0.5313  0.5313  0.5672  0.5672  0.9300  0.8017  0.8017  0.5701
  0.5946  0.7489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       472.94798875
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256342.07852517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.32375835
  PAW double counting   =     57726.11969408   -57859.31032619
  entropy T*S    EENTRO =        -0.13724954
  eigenvalues    EBANDS =     -7062.72316651
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42396416 eV

  energy without entropy =    -1272.28671462  energy(sigma->0) =    -1272.35533939


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time      1.1098: real time      1.1160
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time    459.8836: real time    463.8054
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4422: real time      8.5178
    MIXING:  cpu time      0.1705: real time      0.1715
    --------------------------------------------
      LOOP:  cpu time    469.6194: real time    473.6240

 eigenvalue-minimisations  :  8432
 total energy-change (2. order) :-0.1154593E-03  (-0.7216082E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8664819 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.750996     -1.682526 electrons x Angstroem
 Tr[quadrupol]     -7689.609579

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082256 eV
 added-field ion interaction         54.207232 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18138E-01    rms(broyden)= 0.18138E-01
  rms(prec ) = 0.23091E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1644
  4.2180  2.9847  2.4427  2.4427  2.4342  2.2247  2.2247  2.0817  2.0817  1.4813
  1.4813  1.6727  1.1439  1.1439  1.5256  1.5256  1.4560  0.0302  0.4073  0.4073
  0.1757  0.1757  0.1299  0.9442  0.9442  0.2598  1.0654  1.0300  1.0300  0.3347
  0.3783  0.4863  0.4863  0.7921  0.7921  0.5978  0.5978  0.5710  0.5920  0.8373
  0.8373  0.8510  0.7518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       472.93462013
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256341.78212945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.32432607
  PAW double counting   =     57726.30375079   -57859.49465394
  entropy T*S    EENTRO =        -0.13711249
  eigenvalues    EBANDS =     -7063.00674280
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42407962 eV

  energy without entropy =    -1272.28696713  energy(sigma->0) =    -1272.35552338


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time      1.1050: real time      1.1121
    SETDIJ:  cpu time      0.0145: real time      0.0145
     EDDAV:  cpu time    413.5000: real time    416.9798
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4738: real time      8.5354
    MIXING:  cpu time      0.1726: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    423.2684: real time    426.8179

 eigenvalue-minimisations  :  7320
 total energy-change (2. order) : 0.2575904E-04  (-0.7029705E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8665542 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.750987     -1.682506 electrons x Angstroem
 Tr[quadrupol]     -7689.603954

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082254 eV
 added-field ion interaction         54.206585 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17588E-01    rms(broyden)= 0.17588E-01
  rms(prec ) = 0.22408E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1934
  4.8105  3.1250  2.4075  2.4075  2.4482  2.3158  2.3158  2.0669  1.7940  1.7940
  1.2104  1.2104  1.4802  1.4802  1.5045  1.5045  1.4632  1.4632  0.0247  1.0925
  1.0925  0.1149  0.2094  0.2094  0.3645  0.3645  0.2615  0.6820  0.6820  0.8574
  0.8574  0.9280  0.9280  0.8834  0.8199  0.8199  0.3943  0.5842  0.5842  0.5302
  0.5302  0.7300  0.5818  0.5818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       472.93397517
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256341.74833875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.32451055
  PAW double counting   =     57726.26093671   -57859.45161748
  entropy T*S    EENTRO =        -0.13688288
  eigenvalues    EBANDS =     -7063.04049925
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42405386 eV

  energy without entropy =    -1272.28717098  energy(sigma->0) =    -1272.35561242


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time      1.1054: real time      1.1128
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time    429.2616: real time    432.8554
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.5715: real time      8.6290
    MIXING:  cpu time      0.1655: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time    439.1188: real time    442.7785

 eigenvalue-minimisations  :  7644
 total energy-change (2. order) :-0.6758395E-04  (-0.9563985E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8668016 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.751017     -1.682573 electrons x Angstroem
 Tr[quadrupol]     -7689.473109

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082260 eV
 added-field ion interaction         54.208728 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15466E-01    rms(broyden)= 0.15466E-01
  rms(prec ) = 0.19613E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1640
  2.8514  2.8514  2.3443  2.3443  2.2738  2.2738  2.0944  2.0944  1.6054  1.6054
  1.6446  1.6446  1.6530  1.4096  1.1657  1.1657  1.3003  1.3003  0.0294  0.1175
  0.5790  0.5790  0.1801  0.2250  0.2627  0.9604  0.9604  0.6113  0.6113  0.9518
  0.9518  0.8067  0.8067  0.8007  0.8007  0.5775  0.5775  0.5001  0.5001  0.5475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       472.93611163
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256340.83722015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.32708609
  PAW double counting   =     57726.07959113   -57859.26959960
  entropy T*S    EENTRO =        -0.13591240
  eigenvalues    EBANDS =     -7063.95804023
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42412145 eV

  energy without entropy =    -1272.28820905  energy(sigma->0) =    -1272.35616525


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time      1.1072: real time      1.1131
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time    452.1400: real time    455.9430
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4382: real time      8.5112
    MIXING:  cpu time      0.1608: real time      0.1616
    --------------------------------------------
      LOOP:  cpu time    461.8600: real time    465.7428

 eigenvalue-minimisations  :  8244
 total energy-change (2. order) :-0.1776976E-03  (-0.9777659E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8663117 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.752121     -1.685046 electrons x Angstroem
 Tr[quadrupol]     -7689.346444

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082502 eV
 added-field ion interaction         54.288400 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16957E-01    rms(broyden)= 0.16957E-01
  rms(prec ) = 0.21680E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1688
  2.9119  2.9119  2.3945  2.3945  2.2559  2.2559  2.0679  2.0679  1.6765  1.6765
  1.7057  1.7057  1.6547  1.5550  1.1995  1.1995  0.0269  0.6086  0.6086  0.1180
  0.1641  0.2359  0.2814  1.1594  1.1594  1.0212  1.0212  0.6016  0.6016  0.9894
  0.9894  0.5737  0.5737  0.8165  0.8165  0.4898  0.5454  0.6591  0.6591  0.7832
  0.7832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.01554169
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256339.83367312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.32828544
  PAW double counting   =     57726.25931198   -57859.44904475
  entropy T*S    EENTRO =        -0.13659520
  eigenvalues    EBANDS =     -7065.04198726
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42429915 eV

  energy without entropy =    -1272.28770395  energy(sigma->0) =    -1272.35600155


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time      1.1058: real time      1.1118
    SETDIJ:  cpu time      0.0135: real time      0.0135
     EDDAV:  cpu time    438.1026: real time    441.9801
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4302: real time      8.4902
    MIXING:  cpu time      0.1673: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time    447.8219: real time    451.7662

 eigenvalue-minimisations  :  7888
 total energy-change (2. order) :-0.2735500E-04  (-0.2858629E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8663105 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.752511     -1.685921 electrons x Angstroem
 Tr[quadrupol]     -7689.304528

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082588 eV
 added-field ion interaction         54.316587 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17039E-01    rms(broyden)= 0.17039E-01
  rms(prec ) = 0.21795E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1589
  2.9198  2.9198  2.3979  2.3979  2.2545  2.2545  2.0373  2.0373  1.7420  1.7420
  1.7228  1.7228  1.6553  1.5182  1.2074  1.2074  0.0271  0.6882  0.6882  0.1186
  0.1659  1.1706  1.1706  0.9738  0.9738  1.0409  1.0409  0.2363  0.3198  0.3198
  0.6997  0.6997  0.5810  0.5810  0.9270  0.7999  0.7489  0.7489  0.5665  0.5665
  0.5325  0.5486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.04364258
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256339.48434728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.32845177
  PAW double counting   =     57726.29496532   -57859.48469391
  entropy T*S    EENTRO =        -0.13664907
  eigenvalues    EBANDS =     -7065.41955799
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42432650 eV

  energy without entropy =    -1272.28767744  energy(sigma->0) =    -1272.35600197


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time      1.1049: real time      1.1108
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time    342.4961: real time    345.5364
       DOS:  cpu time      0.1655: real time      0.1660
    CHARGE:  cpu time      8.6661: real time      8.7406
    MIXING:  cpu time      0.1775: real time      0.1784
    --------------------------------------------
      LOOP:  cpu time    352.6250: real time    355.7471

 eigenvalue-minimisations  :  5704
 total energy-change (2. order) :-0.7731040E-05  (-0.2547044E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8663180 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.752923     -1.686843 electrons x Angstroem
 Tr[quadrupol]     -7689.279160

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082678 eV
 added-field ion interaction         54.346311 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16961E-01    rms(broyden)= 0.16961E-01
  rms(prec ) = 0.21734E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1897
  3.1337  3.1337  2.5296  2.2810  2.2810  2.3030  2.3030  2.3163  1.6161  1.6161
  1.7805  1.6118  1.6118  1.6044  1.3047  1.3047  1.3939  0.0284  1.1041  1.1041
  0.1188  0.6496  0.6496  0.1703  0.2353  0.2775  1.0792  1.0792  0.8636  0.8636
  0.9339  0.9339  0.5831  0.5831  0.5671  0.5671  0.8097  0.8097  0.7045  0.7045
  0.5131  0.5131  0.5854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.07327598
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256339.25271303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.32836513
  PAW double counting   =     57726.37783401   -57859.56765777
  entropy T*S    EENTRO =        -0.13666882
  eigenvalues    EBANDS =     -7065.68063180
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42433423 eV

  energy without entropy =    -1272.28766541  energy(sigma->0) =    -1272.35599982


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time      1.1024: real time      1.1096
    SETDIJ:  cpu time      0.0153: real time      0.0153
     EDDAV:  cpu time    351.2162: real time    354.1587
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      8.4186: real time      8.4746
    MIXING:  cpu time      0.1807: real time      0.1816
    --------------------------------------------
      LOOP:  cpu time    360.9358: real time    363.9424

 eigenvalue-minimisations  :  5928
 total energy-change (2. order) :-0.4508300E-05  (-0.1009908E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8664402 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.754232     -1.689776 electrons x Angstroem
 Tr[quadrupol]     -7689.179810

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082966 eV
 added-field ion interaction         54.440786 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16385E-01    rms(broyden)= 0.16385E-01
  rms(prec ) = 0.20974E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2078
  4.1134  3.0320  2.4366  2.3390  2.3390  2.3083  2.1736  2.1736  2.0089  1.7555
  1.7555  1.6498  1.6498  1.6677  1.5293  0.0294  1.1451  1.1451  0.6494  0.6494
  1.1971  1.1971  0.1224  0.1697  0.2369  0.2781  0.8572  0.8572  1.0799  1.0799
  0.5876  0.5876  0.8978  0.8978  0.5749  0.5749  0.5258  0.5258  0.5466  0.6139
  0.8543  0.7799  0.7799  0.7689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.16746375
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256338.39451687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.32875739
  PAW double counting   =     57726.65453541   -57859.84449029
  entropy T*S    EENTRO =        -0.13642385
  eigenvalues    EBANDS =     -7066.63352635
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42433874 eV

  energy without entropy =    -1272.28791489  energy(sigma->0) =    -1272.35612681


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time      1.1056: real time      1.1111
    SETDIJ:  cpu time      0.0144: real time      0.0145
     EDDAV:  cpu time    429.2463: real time    432.8014
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      8.4853: real time      8.5411
    MIXING:  cpu time      0.1667: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time    439.0209: real time    442.6381

 eigenvalue-minimisations  :  7640
 total energy-change (2. order) : 0.1699370E-04  (-0.1347650E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8663856 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.756212     -1.694213 electrons x Angstroem
 Tr[quadrupol]     -7689.078203

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083402 eV
 added-field ion interaction         54.583744 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16116E-01    rms(broyden)= 0.16116E-01
  rms(prec ) = 0.20722E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2135
  4.6990  2.5458  2.3275  2.3275  2.2353  2.2353  2.1622  1.8713  1.8713  1.8474
  1.5595  1.5595  1.5295  1.3184  1.3184  0.0329  0.6411  0.6411  0.1254  0.1455
  0.2265  1.3241  0.8976  0.8976  0.3358  0.5822  0.5822  1.0562  1.0562  0.8606
  0.8606  1.1052  0.4894  0.5871  0.6636  0.6636  0.7683  0.7683  0.9276  0.8931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.30998489
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256337.44565006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.32856154
  PAW double counting   =     57726.80314443   -57859.99304532
  entropy T*S    EENTRO =        -0.13640772
  eigenvalues    EBANDS =     -7067.72477157
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42432175 eV

  energy without entropy =    -1272.28791402  energy(sigma->0) =    -1272.35611788


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time      1.1118: real time      1.1177
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time    427.2558: real time    430.7774
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      8.4698: real time      8.5343
    MIXING:  cpu time      0.1638: real time      0.1645
    --------------------------------------------
      LOOP:  cpu time    437.0150: real time    440.6077

 eigenvalue-minimisations  :  7672
 total energy-change (2. order) : 0.7522437E-04  (-0.2296374E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8665033 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.760519     -1.703861 electrons x Angstroem
 Tr[quadrupol]     -7688.883502

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084355 eV
 added-field ion interaction         54.894603 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15637E-01    rms(broyden)= 0.15637E-01
  rms(prec ) = 0.20065E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2476
  5.4227  2.5551  2.3790  2.3790  2.3218  2.3218  2.0777  1.8215  1.8215  1.8709
  1.8709  1.6939  1.6939  1.3414  1.3414  1.5090  0.0352  0.1270  0.1354  0.5812
  0.5812  1.2423  1.1498  1.1498  0.2280  0.9043  0.9043  0.9025  0.9025  0.3267
  0.5814  0.5814  0.9556  0.4955  0.7603  0.7603  0.7327  0.7327  0.7307  0.6137
  0.6137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       473.61989181
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256335.53188734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.32662337
  PAW double counting   =     57726.79555856   -57859.98534290
  entropy T*S    EENTRO =        -0.13623955
  eigenvalues    EBANDS =     -7069.94671253
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42424652 eV

  energy without entropy =    -1272.28800697  energy(sigma->0) =    -1272.35612675


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time      1.1050: real time      1.1105
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time    484.8408: real time    488.8661
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      8.5373: real time      8.5956
    MIXING:  cpu time      0.1691: real time      0.1700
    --------------------------------------------
      LOOP:  cpu time    494.6687: real time    498.7587

 eigenvalue-minimisations  :  8940
 total energy-change (2. order) : 0.8783272E-04  (-0.5039831E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8667965 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.767324     -1.719108 electrons x Angstroem
 Tr[quadrupol]     -7688.567727

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.085871 eV
 added-field ion interaction         55.385829 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13798E-01    rms(broyden)= 0.13798E-01
  rms(prec ) = 0.17773E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2708
  6.1180  2.5547  2.4261  2.4261  2.2799  2.2799  2.1775  2.1775  1.8441  1.8441
  1.7840  1.6506  1.6506  0.0351  1.5119  1.3998  1.3998  0.1208  0.1348  0.6298
  0.6298  0.2305  0.3248  0.5929  0.5929  0.9706  0.9706  0.9644  0.9644  1.1952
  1.0546  1.0546  1.0534  0.4949  0.6024  0.6024  0.8613  0.7436  0.7436  0.7808
  0.7808  0.7221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       474.10960109
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256332.45479355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.32366272
  PAW double counting   =     57726.42827219   -57859.61755099
  entropy T*S    EENTRO =        -0.13561695
  eigenvalues    EBANDS =     -7073.51159526
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42415869 eV

  energy without entropy =    -1272.28854174  energy(sigma->0) =    -1272.35635021


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time      1.1072: real time      1.1128
    SETDIJ:  cpu time      0.0137: real time      0.0138
     EDDAV:  cpu time    458.0518: real time    462.0193
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.5184: real time      8.5747
    MIXING:  cpu time      0.1718: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time    467.8654: real time    471.8958

 eigenvalue-minimisations  :  8352
 total energy-change (2. order) : 0.6796967E-05  (-0.1069346E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8668875 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.777182     -1.741194 electrons x Angstroem
 Tr[quadrupol]     -7688.228929

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.088092 eV
 added-field ion interaction         56.097377 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13317E-01    rms(broyden)= 0.13317E-01
  rms(prec ) = 0.17244E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2739
  6.2973  2.5130  2.3927  2.3927  2.2246  2.2246  2.0772  2.0772  2.1534  1.7691
  1.7691  1.9129  1.7798  1.5169  1.3865  1.3865  1.2634  1.2634  0.0335  1.2164
  0.9494  0.9494  0.1460  0.1460  1.0438  1.0438  0.5742  0.5742  0.2289  0.2955
  0.6361  0.6361  0.7973  0.7973  0.4894  0.9102  0.7572  0.7572  0.6169  0.6169
  0.7108  0.7251  0.7251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       474.81892816
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256328.85902455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31916266
  PAW double counting   =     57726.06976585   -57859.25887440
  entropy T*S    EENTRO =        -0.13559292
  eigenvalues    EBANDS =     -7077.81237876
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42415189 eV

  energy without entropy =    -1272.28855897  energy(sigma->0) =    -1272.35635543


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time      1.1079: real time      1.1137
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time    460.4995: real time    464.3259
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.7556: real time      8.8236
    MIXING:  cpu time      0.2233: real time      0.2243
    --------------------------------------------
      LOOP:  cpu time    470.6017: real time    474.5030

 eigenvalue-minimisations  :  8392
 total energy-change (2. order) :-0.5475831E-04  (-0.5138973E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8669930 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.781482     -1.750827 electrons x Angstroem
 Tr[quadrupol]     -7688.064230

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.089069 eV
 added-field ion interaction         56.407730 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13373E-01    rms(broyden)= 0.13373E-01
  rms(prec ) = 0.17251E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2892
  6.6880  2.1944  2.1944  2.4375  2.4216  2.4216  2.3367  2.3367  2.1206  1.8542
  1.8542  1.9094  1.8015  1.5177  1.4113  1.4113  1.2475  1.2475  0.0321  1.2320
  1.1045  1.1045  0.9784  0.9784  0.8923  0.8923  0.1415  0.1415  0.5481  0.5481
  0.2286  0.6151  0.6151  0.3821  0.4816  0.4816  0.7784  0.7784  0.6399  0.6399
  0.7008  0.7432  0.7432  0.8986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       475.12830417
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256327.17772376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31874218
  PAW double counting   =     57726.23973521   -57859.42945905
  entropy T*S    EENTRO =        -0.13562606
  eigenvalues    EBANDS =     -7079.80204141
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42420665 eV

  energy without entropy =    -1272.28858059  energy(sigma->0) =    -1272.35639362


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time      1.1018: real time      1.1224
    SETDIJ:  cpu time      0.0162: real time      0.0163
     EDDAV:  cpu time    409.9574: real time    413.4041
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4091: real time      8.4672
    MIXING:  cpu time      0.1647: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time    419.6516: real time    423.1781

 eigenvalue-minimisations  :  7264
 total energy-change (2. order) :-0.2889783E-04  (-0.1180555E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8671146 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.785301     -1.759383 electrons x Angstroem
 Tr[quadrupol]     -7687.921477

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.089942 eV
 added-field ion interaction         56.683398 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12804E-01    rms(broyden)= 0.12804E-01
  rms(prec ) = 0.16445E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3083
  6.7751  2.5795  2.5067  2.3341  2.3341  2.3302  2.2272  1.8638  1.8638  2.0193
  1.7515  1.7515  0.0351  0.1178  1.4359  1.4359  1.4108  1.4108  1.0367  1.0367
  1.2725  0.2195  0.2195  0.5292  0.5292  0.9168  0.9168  0.9368  0.9368  1.0231
  0.3842  0.7774  0.7774  0.8287  0.8287  0.5796  0.5796  0.5838  0.5838  0.6523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       475.40309936
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256325.70819231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31785416
  PAW double counting   =     57726.28540030   -57859.47532353
  entropy T*S    EENTRO =        -0.13537254
  eigenvalues    EBANDS =     -7081.54556306
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42423555 eV

  energy without entropy =    -1272.28886301  energy(sigma->0) =    -1272.35654928


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time      1.0986: real time      1.1133
    SETDIJ:  cpu time      0.0135: real time      0.0136
     EDDAV:  cpu time    422.9308: real time    426.3788
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4478: real time      8.5088
    MIXING:  cpu time      0.1636: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time    432.6568: real time    436.1813

 eigenvalue-minimisations  :  7496
 total energy-change (2. order) :-0.4415366E-04  (-0.2788697E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8677183 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.791340     -1.772913 electrons x Angstroem
 Tr[quadrupol]     -7687.666057

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.091331 eV
 added-field ion interaction         57.119306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10296E-01    rms(broyden)= 0.10296E-01
  rms(prec ) = 0.13024E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3120
  6.9090  2.7354  2.7354  2.3606  2.3132  2.1433  2.1433  2.0274  1.8233  1.8233
  1.6191  1.6191  1.7425  1.7425  1.5863  0.0387  1.4164  0.1284  0.2203  0.2203
  1.2725  1.0014  1.0014  0.5320  0.5320  0.8473  0.8473  0.3966  0.5164  0.5164
  0.6037  0.6037  0.9970  0.9970  0.7763  0.7763  1.0409  0.6604  0.8150  0.8150
  0.8944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       475.83761829
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256323.14716666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31594173
  PAW double counting   =     57726.13602349   -57859.32610928
  entropy T*S    EENTRO =        -0.13425234
  eigenvalues    EBANDS =     -7084.54019700
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42427970 eV

  energy without entropy =    -1272.29002736  energy(sigma->0) =    -1272.35715353


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time      1.1073: real time      1.1137
    SETDIJ:  cpu time      0.0117: real time      0.0119
     EDDAV:  cpu time    428.5630: real time    432.1542
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4101: real time      8.4693
    MIXING:  cpu time      0.1679: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time    438.2626: real time    441.9203

 eigenvalue-minimisations  :  7676
 total energy-change (2. order) :-0.1963927E-04  (-0.1730224E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8680214 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.795092     -1.781318 electrons x Angstroem
 Tr[quadrupol]     -7687.546983

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.092199 eV
 added-field ion interaction         57.390096 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90404E-02    rms(broyden)= 0.90404E-02
  rms(prec ) = 0.11276E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3269
  6.9281  2.8771  2.8771  2.3232  2.3232  2.3830  2.3245  1.9048  1.9048  2.0406
  1.9254  1.9254  1.6255  1.6255  0.0391  1.5510  0.1364  0.1730  1.0297  1.0297
  1.2929  1.1895  1.1895  0.2271  0.9667  0.9667  0.5479  0.5479  0.3607  0.8243
  0.8243  0.4768  0.5402  0.5402  0.6473  0.6473  0.9485  0.8647  0.8647  0.8177
  0.8177  0.6817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       476.10754097
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256321.84872382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31491093
  PAW double counting   =     57726.15784696   -57859.34777720
  entropy T*S    EENTRO =        -0.13363749
  eigenvalues    EBANDS =     -7086.10832177
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42429934 eV

  energy without entropy =    -1272.29066186  energy(sigma->0) =    -1272.35748060


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time      1.1068: real time      1.1130
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time    391.3894: real time    394.8011
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4717: real time      8.5358
    MIXING:  cpu time      0.1739: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time    401.1549: real time    404.6379

 eigenvalue-minimisations  :  6768
 total energy-change (2. order) :-0.6467097E-05  (-0.9888552E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8682591 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.798878     -1.789801 electrons x Angstroem
 Tr[quadrupol]     -7687.437951

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.093079 eV
 added-field ion interaction         57.663378 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73419E-02    rms(broyden)= 0.73419E-02
  rms(prec ) = 0.91238E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3338
  7.1889  2.9946  2.9946  2.3847  2.3847  2.3878  2.3262  1.8917  1.8917  2.0626
  1.9162  1.9162  1.6653  1.6653  0.0387  1.5230  0.1497  0.1864  0.2492  0.5366
  0.5366  1.1108  1.1108  0.9793  0.9793  1.2950  1.2034  1.2034  0.3632  0.8225
  0.8225  0.5264  0.5264  0.5348  0.5348  0.9150  0.9150  0.8807  0.7878  0.7878
  0.6685  0.7473  0.7473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       476.37994268
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256320.61077106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31363549
  PAW double counting   =     57726.27882825   -57859.46840586
  entropy T*S    EENTRO =        -0.13296823
  eigenvalues    EBANDS =     -7087.61842917
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42430581 eV

  energy without entropy =    -1272.29133758  energy(sigma->0) =    -1272.35782170


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time      1.0979: real time      1.1051
    SETDIJ:  cpu time      0.0149: real time      0.0149
     EDDAV:  cpu time    454.0570: real time    457.8370
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      8.4562: real time      8.5181
    MIXING:  cpu time      0.1800: real time      0.1813
    --------------------------------------------
      LOOP:  cpu time    463.8116: real time    467.6621

 eigenvalue-minimisations  :  8240
 total energy-change (2. order) :-0.6641327E-05  (-0.2738009E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8687413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.804510     -1.802418 electrons x Angstroem
 Tr[quadrupol]     -7687.303224

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094396 eV
 added-field ion interaction         58.069868 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42730E-02    rms(broyden)= 0.42730E-02
  rms(prec ) = 0.51668E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3747
  8.6480  3.0449  3.0449  2.4512  2.3798  2.3798  2.3281  2.1834  1.9129  1.9129
  1.9538  1.9538  1.6913  1.6913  1.6202  0.0385  1.1401  1.1401  1.2983  1.2142
  1.2142  0.1320  0.9929  0.9929  0.5295  0.5295  0.2211  0.2570  0.8378  0.8378
  0.9737  0.9737  0.3629  0.9356  0.8161  0.8161  0.5778  0.5778  0.5328  0.5328
  0.6688  0.6688  0.7384  0.7384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       476.78511591
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.95953491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31162511
  PAW double counting   =     57726.16922828   -57859.35814197
  entropy T*S    EENTRO =        -0.13165756
  eigenvalues    EBANDS =     -7089.67480939
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42431245 eV

  energy without entropy =    -1272.29265489  energy(sigma->0) =    -1272.35848367


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time      1.0965: real time      1.1037
    SETDIJ:  cpu time      0.0149: real time      0.0150
     EDDAV:  cpu time    504.9521: real time    509.1605
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      8.4442: real time      8.5001
    MIXING:  cpu time      0.1675: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time    514.6777: real time    518.9504

 eigenvalue-minimisations  :  9432
 total energy-change (2. order) : 0.5010659E-04  (-0.3805735E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8691594 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.806277     -1.806378 electrons x Angstroem
 Tr[quadrupol]     -7687.319259

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094811 eV
 added-field ion interaction         58.197472 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20244E-02    rms(broyden)= 0.20244E-02
  rms(prec ) = 0.21972E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3845
  9.4244  2.6910  2.6910  2.4156  2.3194  2.3194  1.9827  1.9827  1.8890  1.7960
  1.7960  1.6643  0.0276  1.4908  1.4908  0.1614  0.1614  0.5450  0.5450  0.2551
  0.9842  0.9842  1.4045  1.2188  1.2188  1.3182  0.8322  0.8322  1.0713  0.9987
  0.9987  0.4137  0.8238  0.8238  0.5772  0.5772  0.7652  0.7146  0.5870  0.5870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       476.91230453
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.83589166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31106947
  PAW double counting   =     57726.04238902   -57859.23094458
  entropy T*S    EENTRO =        -0.13045166
  eigenvalues    EBANDS =     -7089.92659953
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42426234 eV

  energy without entropy =    -1272.29381068  energy(sigma->0) =    -1272.35903651


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time      1.0887: real time      1.1064
    SETDIJ:  cpu time      0.0146: real time      0.0147
     EDDAV:  cpu time    482.3802: real time    486.5295
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.3971: real time      8.4605
    MIXING:  cpu time      0.1589: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time    492.0420: real time    496.2731

 eigenvalue-minimisations  :  8880
 total energy-change (2. order) : 0.4688776E-04  (-0.3033300E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8692139 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.805865     -1.805454 electrons x Angstroem
 Tr[quadrupol]     -7687.367056

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094714 eV
 added-field ion interaction         58.167685 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14674E-02    rms(broyden)= 0.14674E-02
  rms(prec ) = 0.15918E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3862
  9.4326  2.6109  2.6109  2.4198  2.4198  2.2678  2.0474  2.0474  1.9129  1.9129
  1.8771  1.6328  1.5799  1.5799  1.3701  1.3701  0.0371  1.2256  1.2256  0.1428
  0.2111  0.2111  0.9797  0.9797  1.1009  1.1009  0.6007  0.6007  0.8255  0.8255
  0.3998  0.9908  0.8744  0.8744  0.5815  0.5815  0.7619  0.7619  0.6669  0.5911
  0.5911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       476.88261396
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256319.20780549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31107138
  PAW double counting   =     57726.26622920   -57859.45481588
  entropy T*S    EENTRO =        -0.13026474
  eigenvalues    EBANDS =     -7089.52510597
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42421546 eV

  energy without entropy =    -1272.29395072  energy(sigma->0) =    -1272.35908309


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time      1.1136: real time      1.1206
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time    456.5784: real time    460.4303
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.5164: real time      8.5759
    MIXING:  cpu time      0.1682: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time    466.3899: real time    470.3091

 eigenvalue-minimisations  :  8344
 total energy-change (2. order) :-0.8651761E-05  (-0.1535667E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8692173 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.806715     -1.807358 electrons x Angstroem
 Tr[quadrupol]     -7687.353990

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094914 eV
 added-field ion interaction         58.229036 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10455E-02    rms(broyden)= 0.10455E-02
  rms(prec ) = 0.11623E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4227
 10.0659  3.2072  2.6508  2.6508  2.4619  2.3017  2.3017  2.0296  2.0296  1.9080
  0.0369  1.6841  1.6841  1.7073  0.1455  1.4793  1.4793  1.4464  0.1917  0.2362
  0.5284  0.5284  1.2442  1.2442  0.9701  0.9701  0.8934  0.8934  1.1554  1.1554
  0.4194  0.9543  0.9543  0.6246  0.6246  0.6101  0.6101  0.7341  0.7341  0.6453
  0.7700  0.7910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       476.94376510
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256319.00579233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31095976
  PAW double counting   =     57726.20648928   -57859.39501592
  entropy T*S    EENTRO =        -0.13017253
  eigenvalues    EBANDS =     -7089.78831953
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42422411 eV

  energy without entropy =    -1272.29405157  energy(sigma->0) =    -1272.35913784


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time      1.0983: real time      1.1043
    SETDIJ:  cpu time      0.0170: real time      0.0171
     EDDAV:  cpu time    419.0277: real time    422.5684
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4828: real time      8.5468
    MIXING:  cpu time      0.1742: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time    428.8024: real time    432.4140

 eigenvalue-minimisations  :  7424
 total energy-change (2. order) :-0.5267365E-04  (-0.1654995E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8694635 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.809855     -1.814394 electrons x Angstroem
 Tr[quadrupol]     -7687.295567

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095654 eV
 added-field ion interaction         58.455709 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15957E-02    rms(broyden)= 0.15957E-02
  rms(prec ) = 0.20671E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4530
 10.9270  3.6877  2.6453  2.6453  2.4727  2.2964  2.2964  2.0547  2.0547  1.8663
  1.8663  1.6643  1.6643  1.5434  1.5434  0.0334  0.9926  0.9926  1.3329  1.3329
  1.2379  1.2379  0.1449  0.1919  0.2409  0.5655  0.5655  1.0415  1.0415  1.1163
  0.8362  0.8362  0.9031  0.9031  0.4147  0.5486  0.5486  0.8082  0.8082  0.6159
  0.6159  0.6951  0.6496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.16969770
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.19250588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30982067
  PAW double counting   =     57726.00230979   -57859.19058853
  entropy T*S    EENTRO =        -0.12944377
  eigenvalues    EBANDS =     -7090.82742883
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42427678 eV

  energy without entropy =    -1272.29483301  energy(sigma->0) =    -1272.35955489


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time      1.1004: real time      1.1071
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time    451.5396: real time    455.3457
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4586: real time      8.5182
    MIXING:  cpu time      0.1770: real time      0.1786
    --------------------------------------------
      LOOP:  cpu time    461.2917: real time    465.1657

 eigenvalue-minimisations  :  8228
 total energy-change (2. order) : 0.5034395E-04  (-0.1833394E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8693184 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.808355     -1.811033 electrons x Angstroem
 Tr[quadrupol]     -7687.359013

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095300 eV
 added-field ion interaction         58.347437 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11632E-02    rms(broyden)= 0.11632E-02
  rms(prec ) = 0.14983E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4674
 11.8525  4.0529  2.6783  2.6783  2.4498  2.2932  2.2932  2.0680  2.0680  1.7999
  1.7999  1.7339  1.7339  1.6220  1.6220  0.0341  0.1419  1.3241  1.3241  1.0166
  1.0166  1.1989  1.1989  0.1946  0.2468  0.5697  0.5697  1.0924  1.0924  0.8654
  0.8654  1.1136  0.4504  0.4504  0.5637  0.5637  0.8051  0.8051  0.8682  0.8682
  0.6184  0.6184  0.6934  0.6490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.06178005
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.82267419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31035668
  PAW double counting   =     57725.96325670   -57859.15136957
  entropy T*S    EENTRO =        -0.12963325
  eigenvalues    EBANDS =     -7090.08980493
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42422644 eV

  energy without entropy =    -1272.29459319  energy(sigma->0) =    -1272.35940981


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time      1.0974: real time      1.1033
    SETDIJ:  cpu time      0.0155: real time      0.0155
     EDDAV:  cpu time    424.3087: real time    427.8783
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4641: real time      8.5221
    MIXING:  cpu time      0.1680: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time    434.0562: real time    437.6905

 eigenvalue-minimisations  :  7592
 total energy-change (2. order) : 0.1107062E-04  (-0.7118295E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8692588 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.808253     -1.810804 electrons x Angstroem
 Tr[quadrupol]     -7687.377150

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095276 eV
 added-field ion interaction         58.340051 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97993E-03    rms(broyden)= 0.97993E-03
  rms(prec ) = 0.11904E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4580
 11.0505  3.9042  2.6905  2.6905  2.4359  2.2416  2.1453  2.0471  2.0471  0.0300
  1.6182  1.6182  1.7149  0.1418  1.4096  1.4096  0.5944  0.5944  0.9776  0.9776
  1.1091  1.1091  1.2674  1.2674  1.1878  1.1878  0.2365  0.3079  0.5318  0.5318
  0.4707  0.4707  0.6939  0.6939  0.7359  0.7359  1.0132  0.7716  0.7716  0.8877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.05441833
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.96174422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31008698
  PAW double counting   =     57725.97984299   -57859.16781489
  entropy T*S    EENTRO =        -0.12977668
  eigenvalues    EBANDS =     -7089.94308995
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42421537 eV

  energy without entropy =    -1272.29443868  energy(sigma->0) =    -1272.35932703


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time      1.0962: real time      1.1020
    SETDIJ:  cpu time      0.0154: real time      0.0154
     EDDAV:  cpu time    387.0997: real time    390.3921
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.5242: real time      8.5912
    MIXING:  cpu time      0.1609: real time      0.1621
    --------------------------------------------
      LOOP:  cpu time    396.8989: real time    400.2653

 eigenvalue-minimisations  :  6768
 total energy-change (2. order) :-0.3312374E-04  (-0.7031481E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8693104 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.809231     -1.812996 electrons x Angstroem
 Tr[quadrupol]     -7687.348261

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095507 eV
 added-field ion interaction         58.410681 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10294E-02    rms(broyden)= 0.10294E-02
  rms(prec ) = 0.13252E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4863
 11.5219  4.1219  2.7744  2.7744  2.4682  2.0942  2.0942  2.2317  2.0176  1.8600
  1.8600  1.7499  0.0328  1.4817  1.4817  0.1553  1.0164  1.0164  1.2746  1.2746
  1.1039  1.1039  1.1742  1.1742  0.6027  0.6027  0.2436  0.3030  0.7858  0.7858
  1.0832  0.4468  0.5605  0.5605  0.8999  0.8999  0.5386  0.6493  0.6493  0.7350
  0.7350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.12481712
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.64612328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30984264
  PAW double counting   =     57726.05299890   -57859.24108179
  entropy T*S    EENTRO =        -0.12968475
  eigenvalues    EBANDS =     -7090.32887940
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42424849 eV

  energy without entropy =    -1272.29456374  energy(sigma->0) =    -1272.35940612


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time      1.0952: real time      1.1015
    SETDIJ:  cpu time      0.0182: real time      0.0182
     EDDAV:  cpu time    345.4694: real time    348.5484
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4567: real time      8.5163
    MIXING:  cpu time      0.1677: real time      0.1685
    --------------------------------------------
      LOOP:  cpu time    355.2097: real time    358.3553

 eigenvalue-minimisations  :  5764
 total energy-change (2. order) :-0.1754768E-04  (-0.4053191E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8692688 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.809728     -1.814109 electrons x Angstroem
 Tr[quadrupol]     -7687.345305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095624 eV
 added-field ion interaction         58.446542 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84469E-03    rms(broyden)= 0.84469E-03
  rms(prec ) = 0.10832E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5343
 12.6195  4.8406  2.8561  2.8561  2.1205  2.1205  2.4495  2.2460  2.2460  2.2873
  1.7060  1.5375  1.5375  1.3915  1.3915  0.0338  1.0301  1.0301  1.3005  1.3005
  1.2249  1.2249  0.1557  0.8493  0.8493  0.2332  0.2976  0.5486  0.5486  1.0089
  1.0089  0.4506  0.5672  0.5672  0.7277  0.7277  0.5307  1.0002  0.6784  0.7280
  0.7280  0.8823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.16056104
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.57579135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30901264
  PAW double counting   =     57726.08373393   -57859.27180701
  entropy T*S    EENTRO =        -0.12977223
  eigenvalues    EBANDS =     -7090.43406513
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42426604 eV

  energy without entropy =    -1272.29449381  energy(sigma->0) =    -1272.35937993


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time      1.0951: real time      1.1010
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time    419.7162: real time    423.3159
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4709: real time      8.5298
    MIXING:  cpu time      0.1728: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    429.4705: real time    433.1363

 eigenvalue-minimisations  :  7496
 total energy-change (2. order) :-0.2214124E-04  (-0.6377044E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8692430 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.810328     -1.815453 electrons x Angstroem
 Tr[quadrupol]     -7687.335513

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095766 eV
 added-field ion interaction         58.489820 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75165E-03    rms(broyden)= 0.75165E-03
  rms(prec ) = 0.93240E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5362
 13.0821  5.0621  2.8574  2.8574  2.4501  2.3084  2.2466  2.2466  2.1277  2.1277
  1.7060  1.5314  1.5314  1.5462  1.5462  0.0318  1.3156  1.3156  1.0148  1.0148
  1.1853  1.1853  0.1598  0.9109  0.9109  0.5062  0.5062  0.2245  1.0250  1.0250
  0.9262  0.9262  0.7897  0.7897  0.3004  0.5391  0.5391  0.4934  0.4934  0.7193
  0.7193  0.6316  0.6316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.20369733
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.45063313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30833057
  PAW double counting   =     57726.06282780   -57859.25077374
  entropy T*S    EENTRO =        -0.12984358
  eigenvalues    EBANDS =     -7090.60175549
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42428818 eV

  energy without entropy =    -1272.29444460  energy(sigma->0) =    -1272.35936639


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time      1.0950: real time      1.1030
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time    420.7068: real time    424.2155
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4178: real time      8.4761
    MIXING:  cpu time      0.1744: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time    430.4072: real time    433.9832

 eigenvalue-minimisations  :  7512
 total energy-change (2. order) :-0.2296363E-04  (-0.6757637E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8692130 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.810960     -1.816869 electrons x Angstroem
 Tr[quadrupol]     -7687.320615

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095916 eV
 added-field ion interaction         58.535463 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64097E-03    rms(broyden)= 0.64097E-03
  rms(prec ) = 0.78872E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5557
 13.3176  5.9419  2.9242  2.9242  2.1825  2.1825  2.4547  2.2333  2.2333  2.2793
  1.7497  1.5594  1.5594  1.5252  1.5252  1.0858  1.0858  0.0363  1.3017  1.3017
  1.1959  1.1959  0.1408  0.5935  0.5935  1.0236  1.0236  0.9676  0.9676  0.8900
  0.8900  0.7563  0.7563  0.2564  0.2564  0.5135  0.5135  0.3989  0.7841  0.7841
  0.6000  0.6000  0.6725  0.6725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.24919086
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.29272566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30785516
  PAW double counting   =     57726.03362159   -57859.22153911
  entropy T*S    EENTRO =        -0.12988608
  eigenvalues    EBANDS =     -7090.80468997
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42431114 eV

  energy without entropy =    -1272.29442507  energy(sigma->0) =    -1272.35936810


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time      1.0982: real time      1.1043
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time    313.5528: real time    316.1732
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.3923: real time      8.4478
    MIXING:  cpu time      0.1694: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time    323.2270: real time    325.9100

 eigenvalue-minimisations  :  5024
 total energy-change (2. order) :-0.5025616E-04  (-0.3630810E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8691603 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.812357     -1.819998 electrons x Angstroem
 Tr[quadrupol]     -7687.275186

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096246 eV
 added-field ion interaction         58.636266 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49049E-03    rms(broyden)= 0.49049E-03
  rms(prec ) = 0.56651E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6604
 13.5954  7.6266  3.0896  3.0896  2.4202  2.4202  2.0720  2.0720  2.0813  2.0813
  1.7204  1.5977  0.0361  1.3810  1.3810  1.3302  1.0783  1.0783  1.1759  1.1759
  0.1911  0.2371  1.1735  0.8481  0.8481  0.3199  0.5610  0.5610  1.0277  1.0277
  0.8931  0.8931  0.7643  0.7643  0.4844  0.5653  0.5653  0.7574  0.7574  0.6749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.34966282
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256317.85039813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30721265
  PAW double counting   =     57726.02705428   -57859.21498677
  entropy T*S    EENTRO =        -0.12999367
  eigenvalues    EBANDS =     -7091.34677465
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42436140 eV

  energy without entropy =    -1272.29436773  energy(sigma->0) =    -1272.35936457


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time      1.0985: real time      1.1046
    SETDIJ:  cpu time      0.0148: real time      0.0148
     EDDAV:  cpu time    395.9848: real time    399.2963
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4479: real time      8.5082
    MIXING:  cpu time      0.1627: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time    405.7113: real time    409.0901

 eigenvalue-minimisations  :  6900
 total energy-change (2. order) :-0.5494979E-04  (-0.8028289E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8691237 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.813976     -1.823627 electrons x Angstroem
 Tr[quadrupol]     -7687.225268

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096630 eV
 added-field ion interaction         58.753194 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49968E-03    rms(broyden)= 0.49968E-03
  rms(prec ) = 0.57285E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6829
 14.8003  8.1603  3.0982  3.0982  2.4451  2.4451  2.2133  2.0650  2.0650  2.0723
  1.7647  1.5695  1.4199  1.4199  0.0398  1.3291  1.3291  1.1367  1.1367  0.1909
  0.8800  0.8800  1.1982  0.2341  0.6020  0.6020  1.0153  1.0153  0.9950  0.8736
  0.8736  0.7657  0.7657  0.3205  0.3804  0.7529  0.7529  0.4641  0.5784  0.5784
  0.6700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.46620671
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256317.34804110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30657835
  PAW double counting   =     57725.96627444   -57859.15414995
  entropy T*S    EENTRO =        -0.12998942
  eigenvalues    EBANDS =     -7091.96515744
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42441635 eV

  energy without entropy =    -1272.29442693  energy(sigma->0) =    -1272.35942164


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time      1.1037: real time      1.1098
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time    382.2590: real time    385.6331
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4456: real time      8.5036
    MIXING:  cpu time      0.1722: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time    391.9947: real time    395.4337

 eigenvalue-minimisations  :  6628
 total energy-change (2. order) :-0.1052566E-04  (-0.3616466E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8691157 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.814290     -1.824329 electrons x Angstroem
 Tr[quadrupol]     -7687.212503

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096705 eV
 added-field ion interaction         58.775799 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42096E-03    rms(broyden)= 0.42096E-03
  rms(prec ) = 0.48387E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6669
 14.7675  8.6278  3.0721  3.0721  2.5148  2.3988  2.2808  2.0654  2.0654  1.9089
  1.9089  1.5726  1.3730  1.3730  0.0400  1.2149  1.2149  1.3231  1.3231  0.3997
  0.3997  0.1926  0.8970  0.8970  0.2483  0.3229  0.6001  0.6001  1.1746  1.0196
  1.0196  1.0052  0.8751  0.8751  0.7875  0.7875  0.7448  0.7448  0.4866  0.5816
  0.5816  0.6498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.48873781
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256317.24720805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30626237
  PAW double counting   =     57725.97947159   -57859.16734194
  entropy T*S    EENTRO =        -0.13001189
  eigenvalues    EBANDS =     -7092.08819883
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42442687 eV

  energy without entropy =    -1272.29441499  energy(sigma->0) =    -1272.35942093


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time      1.1016: real time      1.1079
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time    333.2512: real time    336.0321
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4196: real time      8.4831
    MIXING:  cpu time      0.1751: real time      0.1759
    --------------------------------------------
      LOOP:  cpu time    342.9631: real time    345.8147

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) :-0.5336551E-05  (-0.4010122E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8690974 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.814454     -1.824698 electrons x Angstroem
 Tr[quadrupol]     -7687.205692

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096744 eV
 added-field ion interaction         58.787685 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32521E-03    rms(broyden)= 0.32521E-03
  rms(prec ) = 0.36041E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7085
 15.0877  9.9306  3.0926  3.0926  2.5115  2.3356  2.3356  2.0585  2.0585  1.9284
  1.9284  1.6182  1.6182  1.5723  0.0399  1.2431  1.2431  1.3111  1.3111  0.1804
  0.9352  0.9352  0.7430  0.7430  0.2469  1.1718  0.3365  0.5504  0.5504  1.0153
  1.0153  0.9932  0.9017  0.9017  0.4346  0.7830  0.7830  0.7578  0.7578  0.5411
  0.5600  0.6816  0.6285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.50058407
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256317.19235976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30610345
  PAW double counting   =     57725.98369024   -57859.17156668
  entropy T*S    EENTRO =        -0.13006180
  eigenvalues    EBANDS =     -7092.15468381
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42443221 eV

  energy without entropy =    -1272.29437042  energy(sigma->0) =    -1272.35940131


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time      1.1003: real time      1.1062
    SETDIJ:  cpu time      0.0160: real time      0.0161
     EDDAV:  cpu time    313.1872: real time    315.8869
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4512: real time      8.5139
    MIXING:  cpu time      0.1751: real time      0.1762
    --------------------------------------------
      LOOP:  cpu time    322.9323: real time    325.7017

 eigenvalue-minimisations  :  5052
 total energy-change (2. order) :-0.2643706E-04  (-0.5937179E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8690766 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.815234     -1.826445 electrons x Angstroem
 Tr[quadrupol]     -7687.176594

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096929 eV
 added-field ion interaction         58.843977 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15343E-03    rms(broyden)= 0.15343E-03
  rms(prec ) = 0.17334E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8181
 18.5786 11.2049  3.1725  3.1725  2.5094  2.3930  2.3930  2.0786  2.0786  2.0224
  2.0224  1.8269  1.8269  0.0400  1.5689  0.1799  1.3228  1.3228  1.1995  1.1995
  0.2437  1.0307  1.0307  0.9265  0.9265  0.7225  0.7225  0.3420  0.5367  0.5367
  1.1345  1.0335  1.0335  0.4479  0.8008  0.8008  0.8612  0.7826  0.7826  0.5666
  0.5666  0.7066  0.7066  0.6398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.55669071
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.94421749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30558519
  PAW double counting   =     57725.98374318   -57859.17164222
  entropy T*S    EENTRO =        -0.13013273
  eigenvalues    EBANDS =     -7092.45834736
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42445865 eV

  energy without entropy =    -1272.29432591  energy(sigma->0) =    -1272.35939228


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




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time      1.1004: real time      1.1072
    SETDIJ:  cpu time      0.0163: real time      0.0164
     EDDAV:  cpu time    324.2681: real time    326.9826
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      8.4480: real time      8.5095
    MIXING:  cpu time      0.1660: real time      0.1668
    --------------------------------------------
      LOOP:  cpu time    334.0013: real time    336.7850

 eigenvalue-minimisations  :  5276
 total energy-change (2. order) :-0.2134865E-04  (-0.1039171E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8690515 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.815891     -1.827917 electrons x Angstroem
 Tr[quadrupol]     -7687.149983

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097086 eV
 added-field ion interaction         58.891405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21965E-03    rms(broyden)= 0.21965E-03
  rms(prec ) = 0.27730E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7621
 17.4747  9.1494  3.3864  2.2605  2.2605  2.3476  2.2662  2.1095  1.8213  1.8213
  1.8569  0.0529  0.1216  1.4111  1.4111  1.4576  1.2490  1.2490  0.9780  0.9780
  1.2129  0.2664  0.5587  0.5587  0.6689  0.6689  0.9161  0.9161  1.0703  0.4701
  0.7271  0.7271  0.5860  0.6165  0.7021  0.7021  0.7275  0.9518  0.8868  0.8868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.60396313
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.74746905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30514885
  PAW double counting   =     57725.96850757   -57859.15644516
  entropy T*S    EENTRO =        -0.13021665
  eigenvalues    EBANDS =     -7092.70183076
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42448000 eV

  energy without entropy =    -1272.29426334  energy(sigma->0) =    -1272.35937167


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




--------------------------------------- Iteration      1( 197)  ---------------------------------------


    POTLOK:  cpu time      1.1000: real time      1.1064
    SETDIJ:  cpu time      0.0163: real time      0.0164
     EDDAV:  cpu time    321.6935: real time    324.3911
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4752: real time      8.5328
    MIXING:  cpu time      0.1625: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time    331.4501: real time    334.2124

 eigenvalue-minimisations  :  5208
 total energy-change (2. order) :-0.6927898E-05  (-0.8167180E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8690408 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.815998     -1.828156 electrons x Angstroem
 Tr[quadrupol]     -7687.142558

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097111 eV
 added-field ion interaction         58.899086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19669E-03    rms(broyden)= 0.19669E-03
  rms(prec ) = 0.25288E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7585
 17.7826  9.4236  3.3853  2.2976  2.2976  2.3651  2.2317  2.2317  1.8230  1.8230
  1.7934  1.4341  1.4341  0.0525  1.2920  1.2920  1.3701  0.1361  0.7001  0.7001
  1.2089  0.9474  0.9474  0.9723  0.9723  0.6742  0.6742  0.3302  0.3302  1.0730
  0.9190  0.9190  0.8467  0.7646  0.7646  0.6458  0.6458  0.5870  0.6372  0.6372
  0.7374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.61161837
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.70666661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30524307
  PAW double counting   =     57725.96910440   -57859.15702238
  entropy T*S    EENTRO =        -0.13021169
  eigenvalues    EBANDS =     -7092.75041416
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42448693 eV

  energy without entropy =    -1272.29427524  energy(sigma->0) =    -1272.35938108


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




--------------------------------------- Iteration      1( 198)  ---------------------------------------


    POTLOK:  cpu time      1.1050: real time      1.1112
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time    321.2411: real time    323.9930
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4435: real time      8.5013
    MIXING:  cpu time      0.1737: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    330.9769: real time    333.7936

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.9836935E-05  (-0.1914751E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8690442 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.816226     -1.828668 electrons x Angstroem
 Tr[quadrupol]     -7687.132706

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097165 eV
 added-field ion interaction         58.915582 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18084E-03    rms(broyden)= 0.18084E-03
  rms(prec ) = 0.23695E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7506
 17.7635  9.4564  3.3958  2.3129  2.3129  2.3652  2.2289  2.2289  1.8057  1.8057
  1.7539  0.0516  0.1305  1.0792  1.0792  1.4018  1.4018  1.4046  1.4046  1.4238
  0.2986  0.8252  0.8252  0.9702  0.9702  0.6824  0.6824  1.1754  0.4111  0.5860
  0.5860  1.0140  1.0140  0.8439  0.8439  0.5865  0.6750  0.6750  0.8598  0.6698
  0.7619  0.7619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.62806006
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.63378711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30521802
  PAW double counting   =     57725.96389648   -57859.15179390
  entropy T*S    EENTRO =        -0.13021012
  eigenvalues    EBANDS =     -7092.83974226
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42449676 eV

  energy without entropy =    -1272.29428664  energy(sigma->0) =    -1272.35939170


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




--------------------------------------- Iteration      1( 199)  ---------------------------------------


    POTLOK:  cpu time      1.1017: real time      1.1077
    SETDIJ:  cpu time      0.0151: real time      0.0151
     EDDAV:  cpu time    314.6922: real time    317.4246
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4369: real time      8.5021
    MIXING:  cpu time      0.1694: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time    324.4178: real time    327.2224

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1189941E-04  (-0.1665363E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8690295 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.816501     -1.829284 electrons x Angstroem
 Tr[quadrupol]     -7687.119939

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097231 eV
 added-field ion interaction         58.935425 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19132E-03    rms(broyden)= 0.19132E-03
  rms(prec ) = 0.25371E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7805
 18.9599  9.4174  3.4891  2.3257  2.3257  2.3656  2.3656  2.0746  2.0746  1.7995
  1.7995  1.4275  1.4275  1.6371  0.0519  0.1508  1.3233  1.3233  1.3091  1.3091
  1.2471  0.2806  0.9357  0.9357  0.7863  0.7863  0.6737  0.6737  1.0596  1.0596
  0.9331  0.9331  0.4162  0.6931  0.6931  0.8591  0.6050  0.6050  0.5916  0.6751
  0.6751  0.7427  0.7427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.64783784
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.55291972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30516483
  PAW double counting   =     57725.95212830   -57859.14003371
  entropy T*S    EENTRO =        -0.13022076
  eigenvalues    EBANDS =     -7092.94032751
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42450866 eV

  energy without entropy =    -1272.29428790  energy(sigma->0) =    -1272.35939828


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




--------------------------------------- Iteration      1( 200)  ---------------------------------------


    POTLOK:  cpu time      1.0975: real time      1.1094
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time    324.7996: real time    327.5898
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4466: real time      8.5033
    MIXING:  cpu time      0.1741: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time    334.5317: real time    337.3913

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) :-0.1278130E-04  (-0.1579504E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8690380 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.816820     -1.829999 electrons x Angstroem
 Tr[quadrupol]     -7687.106898

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097307 eV
 added-field ion interaction         58.958472 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15356E-03    rms(broyden)= 0.15356E-03
  rms(prec ) = 0.20468E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8123
 20.0961  9.4389  3.5399  2.4837  2.3917  2.3917  2.3670  2.1382  2.1382  1.9742
  1.9742  1.6066  1.6066  1.5947  0.0505  0.1450  1.2803  1.2803  1.2972  1.2972
  0.2758  1.2672  0.7952  0.7952  0.6758  0.6758  0.9193  0.9193  1.1372  1.1372
  0.4446  0.9568  0.9568  0.5941  0.5941  0.5719  0.7573  0.7573  0.8683  0.6729
  0.6729  0.6743  0.7658  0.7658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.67080843
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.46225560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30503074
  PAW double counting   =     57725.94487448   -57859.13275852
  entropy T*S    EENTRO =        -0.13020525
  eigenvalues    EBANDS =     -7093.05387779
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42452144 eV

  energy without entropy =    -1272.29431619  energy(sigma->0) =    -1272.35941882


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




--------------------------------------- Iteration      1( 201)  ---------------------------------------


    POTLOK:  cpu time      1.0977: real time      1.1036
    SETDIJ:  cpu time      0.0126: real time      0.0132
     EDDAV:  cpu time    322.3107: real time    325.1168
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      8.4560: real time      8.5135
    MIXING:  cpu time      0.1678: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time    332.0476: real time    334.9196

 eigenvalue-minimisations  :  5224
 total energy-change (2. order) :-0.1541411E-04  (-0.1433318E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8690481 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.817210     -1.830872 electrons x Angstroem
 Tr[quadrupol]     -7687.089615

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097400 eV
 added-field ion interaction         58.986615 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88958E-04    rms(broyden)= 0.88958E-04
  rms(prec ) = 0.12098E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8228
 19.2951  8.4743  3.2121  2.5335  2.5335  2.4904  2.1111  2.1111  1.8931  1.8931
  1.5308  1.5308  0.0365  0.1629  1.2815  1.2815  1.4036  1.4036  1.3491  1.1437
  1.1437  0.3372  0.7400  0.7400  0.8522  0.8522  0.6584  0.6584  0.5106  0.8081
  0.8081  0.5967  0.7086  0.7086  0.8908  0.8908  0.9545  0.7365  0.8220  0.8220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.69885899
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.34798677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30491887
  PAW double counting   =     57725.93956250   -57859.12744468
  entropy T*S    EENTRO =        -0.13017550
  eigenvalues    EBANDS =     -7093.19613235
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42453686 eV

  energy without entropy =    -1272.29436136  energy(sigma->0) =    -1272.35944911


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




--------------------------------------- Iteration      1( 202)  ---------------------------------------


    POTLOK:  cpu time      1.0966: real time      1.1031
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time    326.8723: real time    329.5835
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4273: real time      8.5019
    MIXING:  cpu time      0.1641: real time      0.1653
    --------------------------------------------
      LOOP:  cpu time    336.5738: real time    339.3664

 eigenvalue-minimisations  :  5368
 total energy-change (2. order) :-0.9396521E-05  (-0.1108551E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8690507 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.817456     -1.831422 electrons x Angstroem
 Tr[quadrupol]     -7687.075739

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097458 eV
 added-field ion interaction         59.004329 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75544E-04    rms(broyden)= 0.75544E-04
  rms(prec ) = 0.10185E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8183
 19.4033  8.4364  3.4312  2.5980  2.5293  2.5293  2.2328  1.8792  1.8792  1.8959
  1.8084  0.0368  1.5202  1.5202  1.5025  0.1612  1.2498  1.2498  1.3117  0.3368
  1.1511  1.1511  0.7200  0.7200  0.8535  0.8535  1.0497  1.0497  0.7576  0.7576
  0.6497  0.6497  0.5002  0.5455  0.6927  0.6927  0.7356  0.8374  0.8374  0.9359
  0.8995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.71651365
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.27826800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30485762
  PAW double counting   =     57725.94148705   -57859.12937811
  entropy T*S    EENTRO =        -0.13016849
  eigenvalues    EBANDS =     -7093.28345203
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42454625 eV

  energy without entropy =    -1272.29437776  energy(sigma->0) =    -1272.35946201


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




--------------------------------------- Iteration      1( 203)  ---------------------------------------


    POTLOK:  cpu time      1.0964: real time      1.1023
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time    335.0608: real time    338.1058
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.5264: real time      8.5913
    MIXING:  cpu time      0.1655: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time    344.8652: real time    347.9821

 eigenvalue-minimisations  :  5576
 total energy-change (2. order) :-0.5244976E-05  (-0.7106899E-08)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8690495 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.817588     -1.831719 electrons x Angstroem
 Tr[quadrupol]     -7687.065061

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097490 eV
 added-field ion interaction         59.013885 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75054E-04    rms(broyden)= 0.75053E-04
  rms(prec ) = 0.10303E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8313
 19.4607  8.3860  4.1805  2.6585  2.5867  2.5867  2.3172  2.1516  2.0513  2.0513
  1.7577  1.7577  1.3697  1.3697  0.0381  1.4399  0.1590  1.2372  1.2372  1.1727
  1.1727  0.8261  0.8261  0.7369  0.7369  0.3331  1.0392  1.0392  0.9740  0.9740
  0.7745  0.7745  0.4952  0.6388  0.6388  0.8319  0.8319  0.6053  0.6053  0.6780
  0.6780  0.7363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.72603873
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.24238978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30483058
  PAW double counting   =     57725.94245678   -57859.13035897
  entropy T*S    EENTRO =        -0.13017268
  eigenvalues    EBANDS =     -7093.32881823
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42455150 eV

  energy without entropy =    -1272.29437882  energy(sigma->0) =    -1272.35946516


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




--------------------------------------- Iteration      1( 204)  ---------------------------------------


    POTLOK:  cpu time      1.0955: real time      1.1034
    SETDIJ:  cpu time      0.0155: real time      0.0155
     EDDAV:  cpu time    323.0794: real time    325.8187
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4917: real time      8.5511
    MIXING:  cpu time      0.1753: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time    332.8598: real time    335.6676

 eigenvalue-minimisations  :  5272
 total energy-change (2. order) :-0.8194853E-05  (-0.7851611E-08)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8690570 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.817800     -1.832193 electrons x Angstroem
 Tr[quadrupol]     -7687.046543

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097540 eV
 added-field ion interaction         59.029158 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48812E-04    rms(broyden)= 0.48811E-04
  rms(prec ) = 0.70860E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8984
 20.8959  8.4246  6.2439  2.6142  2.6142  2.3378  2.3378  2.2590  2.1259  2.1259
  1.7967  1.7967  1.4230  1.4230  0.0387  0.1450  1.3985  1.1993  1.1993  0.3265
  0.8642  0.8642  0.7200  0.7200  1.2019  1.1462  1.1462  1.0164  1.0164  1.0112
  0.8157  0.8157  0.5023  0.6323  0.6323  0.5759  0.7028  0.7028  0.8272  0.8272
  0.7117  0.7117  0.7406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.74126112
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.19186078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30475571
  PAW double counting   =     57725.93812274   -57859.12603626
  entropy T*S    EENTRO =        -0.13016181
  eigenvalues    EBANDS =     -7093.39450247
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42455969 eV

  energy without entropy =    -1272.29439788  energy(sigma->0) =    -1272.35947879


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




--------------------------------------- Iteration      1( 205)  ---------------------------------------


    POTLOK:  cpu time      1.1009: real time      1.1075
    SETDIJ:  cpu time      0.0150: real time      0.0151
     EDDAV:  cpu time    341.5451: real time    344.4295
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4456: real time      8.5055
    MIXING:  cpu time      0.1790: real time      0.1798
    --------------------------------------------
      LOOP:  cpu time    351.2881: real time    354.2399

 eigenvalue-minimisations  :  5672
 total energy-change (2. order) :-0.4955858E-05  (-0.1419401E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8690508 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.817939     -1.832506 electrons x Angstroem
 Tr[quadrupol]     -7687.032339

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097574 eV
 added-field ion interaction         59.039244 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50196E-04    rms(broyden)= 0.50195E-04
  rms(prec ) = 0.71826E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8833
 20.9379  8.4103  6.7656  2.6181  2.6181  2.3624  2.3624  2.1625  2.1625  2.2129
  1.7801  1.7801  1.4398  1.4398  0.0383  0.1689  1.3888  1.1991  1.1991  1.2368
  1.2368  0.3373  0.3373  0.7228  0.7228  0.8138  0.8138  0.9999  0.9999  0.9517
  0.9517  1.0811  0.4964  0.6420  0.6420  0.7167  0.7167  0.6117  0.9315  0.8456
  0.8456  0.7271  0.7271  0.7095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.75131329
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.16499465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30472809
  PAW double counting   =     57725.92958834   -57859.11750060
  entropy T*S    EENTRO =        -0.13016455
  eigenvalues    EBANDS =     -7093.43139663
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42456465 eV

  energy without entropy =    -1272.29440010  energy(sigma->0) =    -1272.35948237


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




--------------------------------------- Iteration      1( 206)  ---------------------------------------


    POTLOK:  cpu time      1.1001: real time      1.1068
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time    326.5998: real time    329.4478
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4715: real time      8.5499
    MIXING:  cpu time      0.1681: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time    336.3559: real time    339.2899

 eigenvalue-minimisations  :  5344
 total energy-change (2. order) :-0.1846893E-05  (-0.1288103E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8690544 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.817976     -1.832588 electrons x Angstroem
 Tr[quadrupol]     -7687.021738

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097582 eV
 added-field ion interaction         59.041893 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47657E-04    rms(broyden)= 0.47657E-04
  rms(prec ) = 0.68260E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9172
 21.0153  7.1879  6.4051  2.5373  2.5373  2.3529  2.3529  2.0005  2.0005  1.8408
  1.8408  0.0301  1.4427  1.4427  0.1272  1.5040  1.5040  0.3245  0.5702  0.5702
  1.0907  1.0907  1.1826  1.1826  0.8038  0.8038  1.0553  1.0553  0.6826  0.6826
  0.5337  0.7222  0.7222  0.8169  0.8169  0.9748  0.6038  0.6672  0.8067  0.8067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.75395445
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.15898709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30473801
  PAW double counting   =     57725.93123012   -57859.11913687
  entropy T*S    EENTRO =        -0.13016536
  eigenvalues    EBANDS =     -7093.44006182
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42456650 eV

  energy without entropy =    -1272.29440113  energy(sigma->0) =    -1272.35948382


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




--------------------------------------- Iteration      1( 207)  ---------------------------------------


    POTLOK:  cpu time      1.1023: real time      1.1088
    SETDIJ:  cpu time      0.0141: real time      0.0141
     EDDAV:  cpu time    324.8297: real time    327.5785
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time    325.9485: real time    328.7039

 eigenvalue-minimisations  :  5304
 total energy-change (2. order) : 0.7612834E-07  (-0.6247935E-08)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8690544 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.817960     -1.832552 electrons x Angstroem
 Tr[quadrupol]     -7687.012008

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097579 eV
 added-field ion interaction         59.040733 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.75279797
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.17846746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30481346
  PAW double counting   =     57725.92971208   -57859.11761864
  entropy T*S    EENTRO =        -0.13016052
  eigenvalues    EBANDS =     -7093.41950538
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.42456642 eV

  energy without entropy =    -1272.29440590  energy(sigma->0) =    -1272.35948616


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




 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 -61.7016       2 -57.7838       3 -57.4643       4 -57.5708       5 -57.2513
       6 -57.3578       7 -57.0384       8 -60.6600       9 -60.9940      10 -59.1689
      11 -57.1448      12 -56.8253      13 -56.9319      14 -56.6126      15 -60.1266
      16 -56.7189      17 -56.3987      18 -60.8638      19 -60.7636      20 -60.4446
      21 -57.6773      22 -57.9969      23 -59.2754      24 -58.9558      25 -60.0203
      26 -60.3394      27 -59.0624      28 -58.7428      29 -58.8493      30 -58.5297
      31 -61.1879      32 -58.6362      33 -60.2332      34 -60.5522      35 -58.4231
      36 -58.1034      37 -58.2100      38 -57.8904      39 -59.3819      40 -59.7012
      41 -58.3166      42 -56.5058      43 -59.4883      44 -55.6284      45 -55.2051
      46 -56.1877      47 -55.5045      48 -55.2157      49 -55.5652      50 -61.2427
      51 -61.8427      52 -55.8753      53 -55.1066      54 -59.9140      55 -61.0913
      56 -55.7606      57 -56.0772      58 -61.5986      59 -61.7590      60 -55.2205
      61 -59.5948      62 -59.8076      63 -56.2934      64 -55.9712      65 -42.5216
      66 -42.7347      67 -42.2020      68 -41.8823      69 -43.0542      70 -38.8689
      71 -43.2671      72 -44.3318      73 -41.9889      74 -42.9477      75 -44.0120
      76 -45.7841      77 -42.0954      78 -44.9899      79 -38.7747      80 -42.4151
      81 -43.5864      82 -43.9052      83 -45.8228      84 -42.3085      85 -45.9544
      86 -42.8412      87 -42.6281      88 -44.1179      89 -43.7989      90 -38.8502
      91 -41.6692      92 -44.6372      93 -43.3735      94 -39.5403      95 -39.8571
      96 -44.4395      97 -44.7938      98 -40.7107      99 -40.3914     100 -40.6041
     101 -43.4799     102 -40.1778     103 -39.7504     104 -40.0720     105 -44.9730
     106 -40.2847     107 -39.9661     108 -40.4977     109 -39.6508     110 -40.8171
     111 -41.1366     112 -41.7757     113 -41.4561     114 -39.0307     115 -39.4153
     116 -45.7101     117 -41.5627     118 -41.2431     119 -44.8772     120 -44.2226
     121 -44.5414     122 -41.3496     123 -41.0301     124 -39.3324     125 -43.6927
     126 -43.1607     127 -39.2575     128 -40.9236     129 -74.4517     130 -73.7135
     131 -74.0317     132 -73.9264     133 -74.2469     134 -74.1389     135 -74.3506
     136 -74.6779     137 -74.5755     138 -74.8390     139 -74.7719     140 -75.1717
     141 -75.2165     142 -73.8201     143 -73.5010     144 -71.7970     145 -73.2882
     146 -70.5188     147 -70.6253     148 -70.3058     149 -70.4122     150 -70.0927
     151 -70.1996     152 -69.8805     153 -69.9857     154 -69.6641     155 -70.8383
     156 -69.7746     157 -69.5584     158 -69.2173     159 -69.3478     160 -69.0927
     161 -69.1551     162 -68.7179     163 -68.8229     164 -68.8264     165 -68.8329
     166 -69.4625     167 -70.7318     168 -71.0513     169 -70.9448     170 -73.3946
     171 -73.0753     172 -73.1818     173 -72.8623     174 -72.9688     175 -72.6493
     176 -72.7559     177 -72.4363     178 -72.5428     179 -72.2232     180 -72.3297
     181 -72.0101     182 -72.1166     183 -75.0948     184 -71.9035     185 -71.5839
     186 -71.6904     187 -71.3708     188 -71.4774     189 -71.1578     190 -71.2643
     191 -73.6073     192 -75.3223
 
 
 
 E-fermi :  -3.2904     XC(G=0):  -4.5660     alpha+bet : -3.0639

 Fermi energy:        -3.2903527292

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5196      2.00000
      2     -24.3999      2.00000
      3     -24.3506      2.00000
      4     -24.2980      2.00000
      5     -24.0124      2.00000
      6     -23.9255      2.00000
      7     -23.8355      2.00000
      8     -23.7282      2.00000
      9     -23.6092      2.00000
     10     -23.5059      2.00000
     11     -23.4020      2.00000
     12     -23.2943      2.00000
     13     -23.1873      2.00000
     14     -23.0817      2.00000
     15     -22.9755      2.00000
     16     -22.8690      2.00000
     17     -22.7627      2.00000
     18     -22.6564      2.00000
     19     -22.5500      2.00000
     20     -22.4436      2.00000
     21     -22.3372      2.00000
     22     -22.2307      2.00000
     23     -22.1242      2.00000
     24     -22.0177      2.00000
     25     -21.9112      2.00000
     26     -21.8047      2.00000
     27     -21.6982      2.00000
     28     -21.5917      2.00000
     29     -21.4851      2.00000
     30     -21.3786      2.00000
     31     -21.2720      2.00000
     32     -21.1655      2.00000
     33     -21.0589      2.00000
     34     -20.9524      2.00000
     35     -20.8458      2.00000
     36     -20.7393      2.00000
     37     -20.6327      2.00000
     38     -20.5262      2.00000
     39     -20.4197      2.00000
     40     -20.3132      2.00000
     41     -20.2067      2.00000
     42     -20.1002      2.00000
     43     -19.9937      2.00000
     44     -19.8872      2.00000
     45     -19.7807      2.00000
     46     -19.6742      2.00000
     47     -19.5677      2.00000
     48     -19.4612      2.00000
     49     -19.3549      2.00000
     50     -19.2481      2.00000
     51     -19.1413      2.00000
     52     -19.0357      2.00000
     53     -18.9297      2.00000
     54     -18.8200      2.00000
     55     -18.7143      2.00000
     56     -18.6160      2.00000
     57     -18.5024      2.00000
     58     -18.3773      2.00000
     59     -18.3056      2.00000
     60     -18.2316      2.00000
     61     -17.9783      2.00000
     62     -17.9435      2.00000
     63     -17.8938      2.00000
     64     -17.8135      2.00000
     65     -16.2391      2.00000
     66     -16.0993      2.00000
     67     -16.0827      2.00000
     68     -16.0551      2.00000
     69     -15.5828      2.00000
     70     -15.5467      2.00000
     71     -15.4492      2.00000
     72     -15.3565      2.00000
     73     -15.1840      2.00000
     74     -15.0955      2.00000
     75     -14.9935      2.00000
     76     -14.8878      2.00000
     77     -14.7724      2.00000
     78     -14.6690      2.00000
     79     -14.5635      2.00000
     80     -14.4568      2.00000
     81     -14.3497      2.00000
     82     -14.2438      2.00000
     83     -14.1375      2.00000
     84     -14.0310      2.00000
     85     -13.9246      2.00000
     86     -13.8182      2.00000
     87     -13.7117      2.00000
     88     -13.6053      2.00000
     89     -13.4988      2.00000
     90     -13.3923      2.00000
     91     -13.2858      2.00000
     92     -13.1792      2.00000
     93     -13.0727      2.00000
     94     -12.9662      2.00000
     95     -12.8596      2.00000
     96     -12.7531      2.00000
     97     -12.6465      2.00000
     98     -12.5400      2.00000
     99     -12.4334      2.00000
    100     -12.3269      2.00000
    101     -12.2203      2.00000
    102     -12.1138      2.00000
    103     -12.0073      2.00000
    104     -11.9008      2.00000
    105     -11.7943      2.00000
    106     -11.6878      2.00000
    107     -11.5812      2.00000
    108     -11.4748      2.00000
    109     -11.3683      2.00000
    110     -11.2618      2.00000
    111     -11.1552      2.00000
    112     -11.1376      2.00000
    113     -11.0955      2.00000
    114     -11.0489      2.00000
    115     -11.0168      2.00000
    116     -10.9426      2.00000
    117     -10.8356      2.00000
    118     -10.8355      2.00000
    119     -10.7809      2.00000
    120     -10.7288      2.00000
    121     -10.6239      2.00000
    122     -10.5695      2.00000
    123     -10.5168      2.00000
    124     -10.4961      2.00000
    125     -10.4395      2.00000
    126     -10.4234      2.00000
    127     -10.4056      2.00000
    128     -10.3201      2.00000
    129     -10.3025      2.00000
    130     -10.2847      2.00000
    131     -10.2454      2.00000
    132     -10.2237      2.00000
    133     -10.2061      2.00000
    134     -10.1753      2.00000
    135     -10.1556      2.00000
    136     -10.0900      2.00000
    137     -10.0781      2.00000
    138     -10.0486      2.00000
    139      -9.9991      2.00000
    140      -9.9985      2.00000
    141      -9.9498      2.00000
    142      -9.9237      2.00000
    143      -9.8744      2.00000
    144      -9.8703      2.00000
    145      -9.8295      2.00000
    146      -9.8048      2.00000
    147      -9.7949      2.00000
    148      -9.7227      2.00000
    149      -9.7100      2.00000
    150      -9.7005      2.00000
    151      -9.6200      2.00000
    152      -9.6070      2.00000
    153      -9.5921      2.00000
    154      -9.5083      2.00000
    155      -9.5076      2.00000
    156      -9.4928      2.00000
    157      -9.4854      2.00000
    158      -9.3969      2.00000
    159      -9.3812      2.00000
    160      -9.3780      2.00000
    161      -9.3616      2.00000
    162      -9.3260      2.00000
    163      -9.2876      2.00000
    164      -9.2770      2.00000
    165      -9.2720      2.00000
    166      -9.2592      2.00000
    167      -9.1830      2.00000
    168      -9.1687      2.00000
    169      -9.1653      2.00000
    170      -9.0765      2.00000
    171      -9.0620      2.00000
    172      -9.0584      2.00000
    173      -8.9695      2.00000
    174      -8.9555      2.00000
    175      -8.9521      2.00000
    176      -8.8632      2.00000
    177      -8.8494      2.00000
    178      -8.8458      2.00000
    179      -8.7572      2.00000
    180      -8.7429      2.00000
    181      -8.7393      2.00000
    182      -8.6508      2.00000
    183      -8.6365      2.00000
    184      -8.6328      2.00000
    185      -8.5444      2.00000
    186      -8.5301      2.00000
    187      -8.5264      2.00000
    188      -8.4381      2.00000
    189      -8.4237      2.00000
    190      -8.4200      2.00000
    191      -8.3317      2.00000
    192      -8.3173      2.00000
    193      -8.3135      2.00000
    194      -8.2253      2.00000
    195      -8.2108      2.00000
    196      -8.2070      2.00000
    197      -8.1189      2.00000
    198      -8.1044      2.00000
    199      -8.1005      2.00000
    200      -8.0124      2.00000
    201      -7.9979      2.00000
    202      -7.9940      2.00000
    203      -7.9059      2.00000
    204      -7.8914      2.00000
    205      -7.8875      2.00000
    206      -7.7995      2.00000
    207      -7.7849      2.00000
    208      -7.7809      2.00000
    209      -7.6930      2.00000
    210      -7.6784      2.00000
    211      -7.6744      2.00000
    212      -7.5864      2.00000
    213      -7.5719      2.00000
    214      -7.5679      2.00000
    215      -7.4799      2.00000
    216      -7.4653      2.00000
    217      -7.4613      2.00000
    218      -7.3734      2.00000
    219      -7.3588      2.00000
    220      -7.3548      2.00000
    221      -7.2669      2.00000
    222      -7.2522      2.00000
    223      -7.2483      2.00000
    224      -7.1603      2.00000
    225      -7.1457      2.00000
    226      -7.1417      2.00000
    227      -7.0538      2.00000
    228      -7.0392      2.00000
    229      -7.0352      2.00000
    230      -6.9472      2.00000
    231      -6.9326      2.00000
    232      -6.9287      2.00000
    233      -6.8407      2.00000
    234      -6.8261      2.00000
    235      -6.8222      2.00000
    236      -6.7341      2.00000
    237      -6.7196      2.00000
    238      -6.7157      2.00000
    239      -6.6276      2.00000
    240      -6.6130      2.00000
    241      -6.6091      2.00000
    242      -6.5210      2.00000
    243      -6.5065      2.00000
    244      -6.5026      2.00000
    245      -6.4145      2.00000
    246      -6.4000      2.00000
    247      -6.3962      2.00000
    248      -6.3079      2.00000
    249      -6.2935      2.00000
    250      -6.2896      2.00000
    251      -6.2014      2.00000
    252      -6.1869      2.00000
    253      -6.1827      2.00000
    254      -6.0949      2.00000
    255      -6.0803      2.00000
    256      -6.0764      2.00000
    257      -5.9884      2.00000
    258      -5.9739      2.00000
    259      -5.9707      2.00000
    260      -5.8819      2.00000
    261      -5.8675      2.00000
    262      -5.8624      2.00000
    263      -5.7754      2.00000
    264      -5.7607      2.00000
    265      -5.7534      2.00000
    266      -5.6689      2.00000
    267      -5.6536      2.00000
    268      -5.6494      2.00000
    269      -5.5625      2.00000
    270      -5.5475      2.00000
    271      -5.5453      2.00000
    272      -5.4559      2.00000
    273      -5.4417      2.00000
    274      -5.4233      2.00000
    275      -5.3494      2.00000
    276      -5.3321      2.00000
    277      -5.3081      2.00000
    278      -5.2430      2.00000
    279      -5.2219      2.00000
    280      -5.2125      2.00000
    281      -5.1365      2.00000
    282      -5.1177      2.00000
    283      -5.1075      2.00000
    284      -5.0297      2.00000
    285      -5.0139      2.00000
    286      -4.9462      2.00000
    287      -4.9235      2.00000
    288      -4.8769      2.00000
    289      -4.8353      2.00000
    290      -4.8175      2.00000
    291      -4.7494      2.00000
    292      -4.7225      2.00000
    293      -4.7096      2.00000
    294      -4.6579      2.00000
    295      -4.6109      2.00000
    296      -4.6022      2.00000
    297      -4.5570      2.00000
    298      -4.4993      2.00000
    299      -4.4770      2.00000
    300      -4.3909      2.00000
    301      -4.3629      2.00000
    302      -4.2707      2.00000
    303      -4.2655      2.00000
    304      -4.1719      2.00000
    305      -4.1689      2.00000
    306      -4.1463      2.00000
    307      -4.0746      2.00000
    308      -3.9944      2.00000
    309      -3.9283      2.00000
    310      -3.9148      2.00000
    311      -3.8362      2.00000
    312      -3.7350      2.00000
    313      -3.6983      2.00000
    314      -3.5965      1.99999
    315      -3.5288      1.99925
    316      -3.4618      1.98470
    317      -3.4521      1.97783
    318      -3.3868      1.82728
    319      -3.3346      1.46838
    320      -3.3204      1.32945
    321      -3.3171      1.29497
    322      -3.2552      0.61916
    323      -2.7982      0.00000
    324      -2.5438      0.00000
    325      -2.4100      0.00000
    326      -2.1788      0.00000
    327      -2.1247      0.00000
    328      -2.0111      0.00000
    329      -2.0043      0.00000
    330      -1.9589      0.00000
    331      -1.8963      0.00000
    332      -1.8564      0.00000
    333      -1.8515      0.00000
    334      -1.7469      0.00000
    335      -1.6370      0.00000
    336      -1.6079      0.00000
    337      -1.5616      0.00000
    338      -1.5057      0.00000
    339      -1.4154      0.00000
    340      -1.3901      0.00000
    341      -1.3807      0.00000
    342      -1.3279      0.00000
    343      -1.2911      0.00000
    344      -1.2303      0.00000
    345      -1.2204      0.00000
    346      -1.1179      0.00000
    347      -1.0919      0.00000
    348      -1.0165      0.00000
    349      -0.9904      0.00000
    350      -0.9641      0.00000
    351      -0.8774      0.00000
    352      -0.8590      0.00000
    353      -0.7743      0.00000
    354      -0.7542      0.00000
    355      -0.7385      0.00000
    356      -0.6621      0.00000
    357      -0.6436      0.00000
    358      -0.5715      0.00000
    359      -0.5497      0.00000
    360      -0.5325      0.00000
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    362      -0.4263      0.00000
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    378       0.1992      0.00000
    379       0.2130      0.00000
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    402       1.1469      0.00000
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    407       1.2645      0.00000
    408       1.2780      0.00000
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    411       1.3846      0.00000
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    413       1.4775      0.00000
    414       1.4911      0.00000
    415       1.5187      0.00000
    416       1.5840      0.00000
    417       1.5892      0.00000
    418       1.5977      0.00000
    419       1.6827      0.00000
    420       1.7216      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
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      2     -24.3849      2.00000
      3     -24.3418      2.00000
      4     -24.2974      2.00000
      5     -23.9988      2.00000
      6     -23.9171      2.00000
      7     -23.8264      2.00000
      8     -23.7199      2.00000
      9     -23.5995      2.00000
     10     -23.4969      2.00000
     11     -23.3930      2.00000
     12     -23.2853      2.00000
     13     -23.1782      2.00000
     14     -23.0727      2.00000
     15     -22.9665      2.00000
     16     -22.8599      2.00000
     17     -22.7536      2.00000
     18     -22.6474      2.00000
     19     -22.5410      2.00000
     20     -22.4346      2.00000
     21     -22.3281      2.00000
     22     -22.2217      2.00000
     23     -22.1152      2.00000
     24     -22.0087      2.00000
     25     -21.9022      2.00000
     26     -21.7957      2.00000
     27     -21.6892      2.00000
     28     -21.5826      2.00000
     29     -21.4761      2.00000
     30     -21.3695      2.00000
     31     -21.2630      2.00000
     32     -21.1564      2.00000
     33     -21.0499      2.00000
     34     -20.9433      2.00000
     35     -20.8368      2.00000
     36     -20.7302      2.00000
     37     -20.6237      2.00000
     38     -20.5172      2.00000
     39     -20.4106      2.00000
     40     -20.3041      2.00000
     41     -20.1976      2.00000
     42     -20.0911      2.00000
     43     -19.9846      2.00000
     44     -19.8782      2.00000
     45     -19.7717      2.00000
     46     -19.6652      2.00000
     47     -19.5586      2.00000
     48     -19.4522      2.00000
     49     -19.3459      2.00000
     50     -19.2391      2.00000
     51     -19.1322      2.00000
     52     -19.0267      2.00000
     53     -18.9208      2.00000
     54     -18.8108      2.00000
     55     -18.7050      2.00000
     56     -18.6074      2.00000
     57     -18.4937      2.00000
     58     -18.3663      2.00000
     59     -18.2966      2.00000
     60     -18.2268      2.00000
     61     -17.9643      2.00000
     62     -17.9349      2.00000
     63     -17.8909      2.00000
     64     -17.8110      2.00000
     65     -16.2171      2.00000
     66     -16.0752      2.00000
     67     -16.0614      2.00000
     68     -16.0341      2.00000
     69     -15.5600      2.00000
     70     -15.5242      2.00000
     71     -15.4267      2.00000
     72     -15.3342      2.00000
     73     -15.1616      2.00000
     74     -15.0731      2.00000
     75     -14.9711      2.00000
     76     -14.8655      2.00000
     77     -14.7501      2.00000
     78     -14.6467      2.00000
     79     -14.5413      2.00000
     80     -14.4345      2.00000
     81     -14.3275      2.00000
     82     -14.2215      2.00000
     83     -14.1152      2.00000
     84     -14.0087      2.00000
     85     -13.9023      2.00000
     86     -13.7959      2.00000
     87     -13.6895      2.00000
     88     -13.5830      2.00000
     89     -13.4765      2.00000
     90     -13.3700      2.00000
     91     -13.2635      2.00000
     92     -13.1570      2.00000
     93     -13.0504      2.00000
     94     -12.9439      2.00000
     95     -12.8374      2.00000
     96     -12.7308      2.00000
     97     -12.6243      2.00000
     98     -12.5177      2.00000
     99     -12.4112      2.00000
    100     -12.3046      2.00000
    101     -12.1981      2.00000
    102     -12.0915      2.00000
    103     -11.9850      2.00000
    104     -11.8785      2.00000
    105     -11.7720      2.00000
    106     -11.6655      2.00000
    107     -11.5590      2.00000
    108     -11.4525      2.00000
    109     -11.3460      2.00000
    110     -11.2395      2.00000
    111     -11.1329      2.00000
    112     -11.1187      2.00000
    113     -11.0690      2.00000
    114     -11.0266      2.00000
    115     -11.0055      2.00000
    116     -10.9203      2.00000
    117     -10.8749      2.00000
    118     -10.8132      2.00000
    119     -10.7147      2.00000
    120     -10.7065      2.00000
    121     -10.6219      2.00000
    122     -10.6017      2.00000
    123     -10.5817      2.00000
    124     -10.5057      2.00000
    125     -10.4945      2.00000
    126     -10.4820      2.00000
    127     -10.4610      2.00000
    128     -10.3833      2.00000
    129     -10.3635      2.00000
    130     -10.2802      2.00000
    131     -10.2620      2.00000
    132     -10.2429      2.00000
    133     -10.1839      2.00000
    134     -10.1795      2.00000
    135     -10.1567      2.00000
    136     -10.1486      2.00000
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    138     -10.0558      2.00000
    139     -10.0506      2.00000
    140     -10.0304      2.00000
    141      -9.9767      2.00000
    142      -9.9292      2.00000
    143      -9.9273      2.00000
    144      -9.9038      2.00000
    145      -9.8676      2.00000
    146      -9.8523      2.00000
    147      -9.7877      2.00000
    148      -9.7733      2.00000
    149      -9.7561      2.00000
    150      -9.7228      2.00000
    151      -9.6698      2.00000
    152      -9.6308      2.00000
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    156      -9.5192      2.00000
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    160      -9.4060      2.00000
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    168      -9.2056      2.00000
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    182      -8.7122      2.00000
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    186      -8.5684      2.00000
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    188      -8.4993      2.00000
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    190      -8.4470      2.00000
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    192      -8.3556      2.00000
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    194      -8.2864      2.00000
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    196      -8.2341      2.00000
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    198      -8.1428      2.00000
    199      -8.1276      2.00000
    200      -8.0734      2.00000
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    202      -8.0212      2.00000
    203      -7.9669      2.00000
    204      -7.9298      2.00000
    205      -7.9147      2.00000
    206      -7.8604      2.00000
    207      -7.8233      2.00000
    208      -7.8081      2.00000
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    211      -7.7016      2.00000
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    220      -7.3820      2.00000
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    240      -6.6515      2.00000
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    256      -6.1036      2.00000
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    260      -5.9436      2.00000
    261      -5.9058      2.00000
    262      -5.8907      2.00000
    263      -5.8354      2.00000
    264      -5.7990      2.00000
    265      -5.7839      2.00000
    266      -5.7265      2.00000
    267      -5.6925      2.00000
    268      -5.6774      2.00000
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    270      -5.5864      2.00000
    271      -5.5713      2.00000
    272      -5.5185      2.00000
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    274      -5.4642      2.00000
    275      -5.3983      2.00000
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    278      -5.2830      2.00000
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    280      -5.2488      2.00000
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    282      -5.1580      2.00000
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    287      -4.9491      2.00000
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    296      -4.6215      2.00000
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    300      -4.4829      2.00000
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    308      -4.0200      2.00000
    309      -3.9844      2.00000
    310      -3.9556      2.00000
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    312      -3.8234      2.00000
    313      -3.7612      2.00000
    314      -3.6235      2.00000
    315      -3.5145      1.99847
    316      -3.4895      1.99513
    317      -3.4376      1.96266
    318      -3.4315      1.95409
    319      -3.3567      1.65193
    320      -3.3421      1.53574
    321      -3.2183      0.30808
    322      -3.0641      0.00138
    323      -2.7304      0.00000
    324      -2.5690      0.00000
    325      -2.4954      0.00000
    326      -2.4289      0.00000
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    334      -1.7718      0.00000
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    336      -1.6588      0.00000
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    338      -1.5223      0.00000
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    346      -1.1500      0.00000
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    348      -1.0807      0.00000
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    350      -1.0001      0.00000
    351      -0.9631      0.00000
    352      -0.8893      0.00000
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    354      -0.7812      0.00000
    355      -0.7683      0.00000
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    358      -0.6563      0.00000
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    374       0.0727      0.00000
    375       0.0884      0.00000
    376       0.1791      0.00000
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    379       0.2463      0.00000
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    381       0.3012      0.00000
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    398       0.9950      0.00000
    399       1.0314      0.00000
    400       1.0468      0.00000
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    420       1.7135      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
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      2     -24.3523      2.00000
      3     -24.3320      2.00000
      4     -24.3001      2.00000
      5     -23.9761      2.00000
      6     -23.9037      2.00000
      7     -23.8118      2.00000
      8     -23.7065      2.00000
      9     -23.5837      2.00000
     10     -23.4823      2.00000
     11     -23.3785      2.00000
     12     -23.2706      2.00000
     13     -23.1635      2.00000
     14     -23.0580      2.00000
     15     -22.9518      2.00000
     16     -22.8452      2.00000
     17     -22.7390      2.00000
     18     -22.6327      2.00000
     19     -22.5263      2.00000
     20     -22.4199      2.00000
     21     -22.3134      2.00000
     22     -22.2070      2.00000
     23     -22.1005      2.00000
     24     -21.9940      2.00000
     25     -21.8875      2.00000
     26     -21.7810      2.00000
     27     -21.6745      2.00000
     28     -21.5679      2.00000
     29     -21.4614      2.00000
     30     -21.3549      2.00000
     31     -21.2483      2.00000
     32     -21.1418      2.00000
     33     -21.0352      2.00000
     34     -20.9286      2.00000
     35     -20.8221      2.00000
     36     -20.7155      2.00000
     37     -20.6090      2.00000
     38     -20.5025      2.00000
     39     -20.3960      2.00000
     40     -20.2894      2.00000
     41     -20.1829      2.00000
     42     -20.0765      2.00000
     43     -19.9700      2.00000
     44     -19.8635      2.00000
     45     -19.7570      2.00000
     46     -19.6505      2.00000
     47     -19.5439      2.00000
     48     -19.4375      2.00000
     49     -19.3312      2.00000
     50     -19.2244      2.00000
     51     -19.1174      2.00000
     52     -19.0120      2.00000
     53     -18.9063      2.00000
     54     -18.7959      2.00000
     55     -18.6898      2.00000
     56     -18.5936      2.00000
     57     -18.4795      2.00000
     58     -18.3479      2.00000
     59     -18.2821      2.00000
     60     -18.2196      2.00000
     61     -17.9387      2.00000
     62     -17.9177      2.00000
     63     -17.8924      2.00000
     64     -17.8068      2.00000
     65     -16.1812      2.00000
     66     -16.0359      2.00000
     67     -16.0260      2.00000
     68     -15.9992      2.00000
     69     -15.5223      2.00000
     70     -15.4876      2.00000
     71     -15.3894      2.00000
     72     -15.2976      2.00000
     73     -15.1246      2.00000
     74     -15.0364      2.00000
     75     -14.9343      2.00000
     76     -14.8288      2.00000
     77     -14.7133      2.00000
     78     -14.6100      2.00000
     79     -14.5045      2.00000
     80     -14.3978      2.00000
     81     -14.2907      2.00000
     82     -14.1848      2.00000
     83     -14.0785      2.00000
     84     -13.9720      2.00000
     85     -13.8655      2.00000
     86     -13.7591      2.00000
     87     -13.6527      2.00000
     88     -13.5462      2.00000
     89     -13.4397      2.00000
     90     -13.3332      2.00000
     91     -13.2267      2.00000
     92     -13.1202      2.00000
     93     -13.0137      2.00000
     94     -12.9071      2.00000
     95     -12.8006      2.00000
     96     -12.6940      2.00000
     97     -12.5875      2.00000
     98     -12.4809      2.00000
     99     -12.3744      2.00000
    100     -12.2678      2.00000
    101     -12.1613      2.00000
    102     -12.0548      2.00000
    103     -11.9482      2.00000
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    420       1.6978      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
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      2     -24.3870      2.00000
      3     -24.3392      2.00000
      4     -24.2982      2.00000
      5     -23.9986      2.00000
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      7     -23.8263      2.00000
      8     -23.7199      2.00000
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     11     -23.3930      2.00000
     12     -23.2853      2.00000
     13     -23.1782      2.00000
     14     -23.0727      2.00000
     15     -22.9665      2.00000
     16     -22.8599      2.00000
     17     -22.7536      2.00000
     18     -22.6474      2.00000
     19     -22.5410      2.00000
     20     -22.4346      2.00000
     21     -22.3281      2.00000
     22     -22.2217      2.00000
     23     -22.1152      2.00000
     24     -22.0087      2.00000
     25     -21.9022      2.00000
     26     -21.7957      2.00000
     27     -21.6892      2.00000
     28     -21.5826      2.00000
     29     -21.4761      2.00000
     30     -21.3695      2.00000
     31     -21.2630      2.00000
     32     -21.1564      2.00000
     33     -21.0499      2.00000
     34     -20.9433      2.00000
     35     -20.8368      2.00000
     36     -20.7302      2.00000
     37     -20.6237      2.00000
     38     -20.5172      2.00000
     39     -20.4106      2.00000
     40     -20.3041      2.00000
     41     -20.1976      2.00000
     42     -20.0911      2.00000
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     44     -19.8782      2.00000
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     46     -19.6652      2.00000
     47     -19.5586      2.00000
     48     -19.4522      2.00000
     49     -19.3459      2.00000
     50     -19.2391      2.00000
     51     -19.1322      2.00000
     52     -19.0267      2.00000
     53     -18.9208      2.00000
     54     -18.8108      2.00000
     55     -18.7050      2.00000
     56     -18.6074      2.00000
     57     -18.4937      2.00000
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     59     -18.2965      2.00000
     60     -18.2268      2.00000
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     63     -17.8896      2.00000
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     65     -16.2172      2.00000
     66     -16.0749      2.00000
     67     -16.0617      2.00000
     68     -16.0341      2.00000
     69     -15.5600      2.00000
     70     -15.5242      2.00000
     71     -15.4267      2.00000
     72     -15.3342      2.00000
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     74     -15.0731      2.00000
     75     -14.9711      2.00000
     76     -14.8655      2.00000
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     78     -14.6467      2.00000
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     80     -14.4345      2.00000
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     84     -14.0087      2.00000
     85     -13.9023      2.00000
     86     -13.7959      2.00000
     87     -13.6895      2.00000
     88     -13.5830      2.00000
     89     -13.4765      2.00000
     90     -13.3700      2.00000
     91     -13.2635      2.00000
     92     -13.1570      2.00000
     93     -13.0504      2.00000
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     95     -12.8373      2.00000
     96     -12.7308      2.00000
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    105     -11.7720      2.00000
    106     -11.6655      2.00000
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    110     -11.2395      2.00000
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    112     -11.1212      2.00000
    113     -11.0582      2.00000
    114     -11.0266      2.00000
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    316      -3.4911      1.99548
    317      -3.4490      1.97511
    318      -3.4308      1.95295
    319      -3.3494      1.59642
    320      -3.3388      1.50676
    321      -3.2383      0.46141
    322      -3.0242      0.00017
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 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.4797      2.00000
      2     -24.3525      2.00000
      3     -24.3318      2.00000
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      5     -23.9761      2.00000
      6     -23.9038      2.00000
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      8     -23.7065      2.00000
      9     -23.5837      2.00000
     10     -23.4823      2.00000
     11     -23.3785      2.00000
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    340      -1.4517      0.00000
    341      -1.3525      0.00000
    342      -1.3367      0.00000
    343      -1.2400      0.00000
    344      -1.2207      0.00000
    345      -1.1562      0.00000
    346      -1.1214      0.00000
    347      -1.1115      0.00000
    348      -1.0175      0.00000
    349      -1.0073      0.00000
    350      -0.9949      0.00000
    351      -0.8991      0.00000
    352      -0.8801      0.00000
    353      -0.8374      0.00000
    354      -0.7908      0.00000
    355      -0.7667      0.00000
    356      -0.7310      0.00000
    357      -0.6821      0.00000
    358      -0.6600      0.00000
    359      -0.5774      0.00000
    360      -0.5733      0.00000
    361      -0.5478      0.00000
    362      -0.4929      0.00000
    363      -0.4668      0.00000
    364      -0.4409      0.00000
    365      -0.3603      0.00000
    366      -0.3327      0.00000
    367      -0.2630      0.00000
    368      -0.2534      0.00000
    369      -0.2261      0.00000
    370      -0.1467      0.00000
    371      -0.1193      0.00000
    372      -0.0411      0.00000
    373      -0.0394      0.00000
    374      -0.0121      0.00000
    375       0.0664      0.00000
    376       0.0945      0.00000
    377       0.1729      0.00000
    378       0.2010      0.00000
    379       0.2795      0.00000
    380       0.3074      0.00000
    381       0.3109      0.00000
    382       0.3860      0.00000
    383       0.4141      0.00000
    384       0.4681      0.00000
    385       0.4925      0.00000
    386       0.5206      0.00000
    387       0.5990      0.00000
    388       0.6271      0.00000
    389       0.6788      0.00000
    390       0.7056      0.00000
    391       0.7337      0.00000
    392       0.8121      0.00000
    393       0.8201      0.00000
    394       0.8402      0.00000
    395       0.9151      0.00000
    396       0.9186      0.00000
    397       0.9467      0.00000
    398       1.0252      0.00000
    399       1.0532      0.00000
    400       1.1317      0.00000
    401       1.1597      0.00000
    402       1.1619      0.00000
    403       1.2382      0.00000
    404       1.2663      0.00000
    405       1.3021      0.00000
    406       1.3448      0.00000
    407       1.3599      0.00000
    408       1.3728      0.00000
    409       1.4353      0.00000
    410       1.4513      0.00000
    411       1.4793      0.00000
    412       1.5130      0.00000
    413       1.5578      0.00000
    414       1.5859      0.00000
    415       1.6022      0.00000
    416       1.6643      0.00000
    417       1.6670      0.00000
    418       1.6924      0.00000
    419       1.7581      0.00000
    420       1.7734      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -24.4796      2.00000
      2     -24.3528      2.00000
      3     -24.3315      2.00000
      4     -24.3002      2.00000
      5     -23.9760      2.00000
      6     -23.9038      2.00000
      7     -23.8118      2.00000
      8     -23.7065      2.00000
      9     -23.5837      2.00000
     10     -23.4823      2.00000
     11     -23.3785      2.00000
     12     -23.2706      2.00000
     13     -23.1635      2.00000
     14     -23.0580      2.00000
     15     -22.9518      2.00000
     16     -22.8452      2.00000
     17     -22.7390      2.00000
     18     -22.6327      2.00000
     19     -22.5263      2.00000
     20     -22.4199      2.00000
     21     -22.3134      2.00000
     22     -22.2070      2.00000
     23     -22.1005      2.00000
     24     -21.9940      2.00000
     25     -21.8875      2.00000
     26     -21.7810      2.00000
     27     -21.6745      2.00000
     28     -21.5679      2.00000
     29     -21.4614      2.00000
     30     -21.3549      2.00000
     31     -21.2483      2.00000
     32     -21.1418      2.00000
     33     -21.0352      2.00000
     34     -20.9286      2.00000
     35     -20.8221      2.00000
     36     -20.7155      2.00000
     37     -20.6090      2.00000
     38     -20.5025      2.00000
     39     -20.3960      2.00000
     40     -20.2894      2.00000
     41     -20.1829      2.00000
     42     -20.0765      2.00000
     43     -19.9700      2.00000
     44     -19.8635      2.00000
     45     -19.7570      2.00000
     46     -19.6505      2.00000
     47     -19.5439      2.00000
     48     -19.4375      2.00000
     49     -19.3312      2.00000
     50     -19.2244      2.00000
     51     -19.1174      2.00000
     52     -19.0120      2.00000
     53     -18.9063      2.00000
     54     -18.7959      2.00000
     55     -18.6898      2.00000
     56     -18.5936      2.00000
     57     -18.4795      2.00000
     58     -18.3479      2.00000
     59     -18.2821      2.00000
     60     -18.2195      2.00000
     61     -17.9385      2.00000
     62     -17.9181      2.00000
     63     -17.8923      2.00000
     64     -17.8068      2.00000
     65     -16.1814      2.00000
     66     -16.0388      2.00000
     67     -16.0231      2.00000
     68     -15.9989      2.00000
     69     -15.5225      2.00000
     70     -15.4878      2.00000
     71     -15.3891      2.00000
     72     -15.2974      2.00000
     73     -15.1247      2.00000
     74     -15.0364      2.00000
     75     -14.9342      2.00000
     76     -14.8288      2.00000
     77     -14.7133      2.00000
     78     -14.6100      2.00000
     79     -14.5045      2.00000
     80     -14.3978      2.00000
     81     -14.2907      2.00000
     82     -14.1848      2.00000
     83     -14.0785      2.00000
     84     -13.9720      2.00000
     85     -13.8655      2.00000
     86     -13.7592      2.00000
     87     -13.6527      2.00000
     88     -13.5462      2.00000
     89     -13.4397      2.00000
     90     -13.3332      2.00000
     91     -13.2267      2.00000
     92     -13.1202      2.00000
     93     -13.0137      2.00000
     94     -12.9071      2.00000
     95     -12.8006      2.00000
     96     -12.6940      2.00000
     97     -12.5875      2.00000
     98     -12.4809      2.00000
     99     -12.3744      2.00000
    100     -12.2678      2.00000
    101     -12.1613      2.00000
    102     -12.0548      2.00000
    103     -11.9482      2.00000
    104     -11.8417      2.00000
    105     -11.7352      2.00000
    106     -11.6287      2.00000
    107     -11.5222      2.00000
    108     -11.4157      2.00000
    109     -11.3093      2.00000
    110     -11.2028      2.00000
    111     -11.0962      2.00000
    112     -11.0796      2.00000
    113     -11.0384      2.00000
    114     -10.9943      2.00000
    115     -10.9898      2.00000
    116     -10.9544      2.00000
    117     -10.8883      2.00000
    118     -10.8835      2.00000
    119     -10.8084      2.00000
    120     -10.7765      2.00000
    121     -10.6842      2.00000
    122     -10.6697      2.00000
    123     -10.6064      2.00000
    124     -10.5649      2.00000
    125     -10.4821      2.00000
    126     -10.4601      2.00000
    127     -10.4578      2.00000
    128     -10.3972      2.00000
    129     -10.3593      2.00000
    130     -10.3465      2.00000
    131     -10.3190      2.00000
    132     -10.2643      2.00000
    133     -10.2598      2.00000
    134     -10.2434      2.00000
    135     -10.2138      2.00000
    136     -10.1634      2.00000
    137     -10.1472      2.00000
    138     -10.1468      2.00000
    139     -10.0629      2.00000
    140     -10.0414      2.00000
    141     -10.0190      2.00000
    142     -10.0006      2.00000
    143      -9.9613      2.00000
    144      -9.9034      2.00000
    145      -9.8904      2.00000
    146      -9.8696      2.00000
    147      -9.8363      2.00000
    148      -9.8157      2.00000
    149      -9.7868      2.00000
    150      -9.7378      2.00000
    151      -9.7372      2.00000
    152      -9.7228      2.00000
    153      -9.6762      2.00000
    154      -9.6337      2.00000
    155      -9.6062      2.00000
    156      -9.5696      2.00000
    157      -9.5274      2.00000
    158      -9.5001      2.00000
    159      -9.4613      2.00000
    160      -9.4481      2.00000
    161      -9.4157      2.00000
    162      -9.3909      2.00000
    163      -9.3538      2.00000
    164      -9.3069      2.00000
    165      -9.2975      2.00000
    166      -9.2839      2.00000
    167      -9.2729      2.00000
    168      -9.2473      2.00000
    169      -9.2073      2.00000
    170      -9.2017      2.00000
    171      -9.1768      2.00000
    172      -9.1410      2.00000
    173      -9.0952      2.00000
    174      -9.0705      2.00000
    175      -9.0344      2.00000
    176      -8.9883      2.00000
    177      -8.9639      2.00000
    178      -8.9279      2.00000
    179      -8.8819      2.00000
    180      -8.8575      2.00000
    181      -8.8216      2.00000
    182      -8.7757      2.00000
    183      -8.7512      2.00000
    184      -8.7152      2.00000
    185      -8.6693      2.00000
    186      -8.6448      2.00000
    187      -8.6087      2.00000
    188      -8.5629      2.00000
    189      -8.5384      2.00000
    190      -8.5023      2.00000
    191      -8.4565      2.00000
    192      -8.4319      2.00000
    193      -8.3958      2.00000
    194      -8.3501      2.00000
    195      -8.3255      2.00000
    196      -8.2894      2.00000
    197      -8.2436      2.00000
    198      -8.2190      2.00000
    199      -8.1829      2.00000
    200      -8.1372      2.00000
    201      -8.1126      2.00000
    202      -8.0764      2.00000
    203      -8.0307      2.00000
    204      -8.0061      2.00000
    205      -7.9698      2.00000
    206      -7.9242      2.00000
    207      -7.8996      2.00000
    208      -7.8633      2.00000
    209      -7.8177      2.00000
    210      -7.7931      2.00000
    211      -7.7568      2.00000
    212      -7.7112      2.00000
    213      -7.6866      2.00000
    214      -7.6503      2.00000
    215      -7.6046      2.00000
    216      -7.5800      2.00000
    217      -7.5437      2.00000
    218      -7.4981      2.00000
    219      -7.4735      2.00000
    220      -7.4372      2.00000
    221      -7.3916      2.00000
    222      -7.3670      2.00000
    223      -7.3306      2.00000
    224      -7.2850      2.00000
    225      -7.2604      2.00000
    226      -7.2241      2.00000
    227      -7.1785      2.00000
    228      -7.1539      2.00000
    229      -7.1176      2.00000
    230      -7.0719      2.00000
    231      -7.0473      2.00000
    232      -7.0110      2.00000
    233      -6.9654      2.00000
    234      -6.9408      2.00000
    235      -6.9045      2.00000
    236      -6.8589      2.00000
    237      -6.8343      2.00000
    238      -6.7980      2.00000
    239      -6.7523      2.00000
    240      -6.7278      2.00000
    241      -6.6915      2.00000
    242      -6.6458      2.00000
    243      -6.6212      2.00000
    244      -6.5849      2.00000
    245      -6.5393      2.00000
    246      -6.5147      2.00000
    247      -6.4784      2.00000
    248      -6.4327      2.00000
    249      -6.4082      2.00000
    250      -6.3720      2.00000
    251      -6.3262      2.00000
    252      -6.3017      2.00000
    253      -6.2655      2.00000
    254      -6.2197      2.00000
    255      -6.1952      2.00000
    256      -6.1587      2.00000
    257      -6.1132      2.00000
    258      -6.0885      2.00000
    259      -6.0523      2.00000
    260      -6.0067      2.00000
    261      -5.9820      2.00000
    262      -5.9463      2.00000
    263      -5.9003      2.00000
    264      -5.8758      2.00000
    265      -5.8390      2.00000
    266      -5.7935      2.00000
    267      -5.7688      2.00000
    268      -5.7310      2.00000
    269      -5.6868      2.00000
    270      -5.6613      2.00000
    271      -5.6257      2.00000
    272      -5.5806      2.00000
    273      -5.5547      2.00000
    274      -5.5213      2.00000
    275      -5.4741      2.00000
    276      -5.4496      2.00000
    277      -5.4068      2.00000
    278      -5.3658      2.00000
    279      -5.3376      2.00000
    280      -5.2959      2.00000
    281      -5.2584      2.00000
    282      -5.2244      2.00000
    283      -5.1947      2.00000
    284      -5.1532      2.00000
    285      -5.1182      2.00000
    286      -5.0889      2.00000
    287      -5.0448      2.00000
    288      -5.0160      2.00000
    289      -4.9573      2.00000
    290      -4.9314      2.00000
    291      -4.8723      2.00000
    292      -4.8477      2.00000
    293      -4.8222      2.00000
    294      -4.7528      2.00000
    295      -4.7254      2.00000
    296      -4.7014      2.00000
    297      -4.6351      2.00000
    298      -4.6079      2.00000
    299      -4.5817      2.00000
    300      -4.5273      2.00000
    301      -4.4873      2.00000
    302      -4.4684      2.00000
    303      -4.3940      2.00000
    304      -4.3686      2.00000
    305      -4.2532      2.00000
    306      -4.2289      2.00000
    307      -4.1419      2.00000
    308      -4.0840      2.00000
    309      -4.0626      2.00000
    310      -4.0100      2.00000
    311      -3.9263      2.00000
    312      -3.8833      2.00000
    313      -3.8024      2.00000
    314      -3.6362      2.00000
    315      -3.5571      1.99984
    316      -3.4981      1.99670
    317      -3.4737      1.99050
    318      -3.4682      1.98809
    319      -3.3989      1.87507
    320      -3.3860      1.82401
    321      -3.2687      0.75897
    322      -3.1300      0.02334
    323      -2.8964      0.00000
    324      -2.7924      0.00000
    325      -2.6417      0.00000
    326      -2.5578      0.00000
    327      -2.4359      0.00000
    328      -2.3617      0.00000
    329      -2.2986      0.00000
    330      -2.2078      0.00000
    331      -2.1275      0.00000
    332      -2.0468      0.00000
    333      -1.9544      0.00000
    334      -1.9313      0.00000
    335      -1.8111      0.00000
    336      -1.7683      0.00000
    337      -1.6789      0.00000
    338      -1.6422      0.00000
    339      -1.5662      0.00000
    340      -1.5286      0.00000
    341      -1.4356      0.00000
    342      -1.4104      0.00000
    343      -1.3053      0.00000
    344      -1.2959      0.00000
    345      -1.2546      0.00000
    346      -1.1830      0.00000
    347      -1.1580      0.00000
    348      -1.0840      0.00000
    349      -1.0603      0.00000
    350      -1.0313      0.00000
    351      -0.9623      0.00000
    352      -0.9411      0.00000
    353      -0.8510      0.00000
    354      -0.8218      0.00000
    355      -0.7413      0.00000
    356      -0.7104      0.00000
    357      -0.6349      0.00000
    358      -0.6067      0.00000
    359      -0.5812      0.00000
    360      -0.5278      0.00000
    361      -0.4967      0.00000
    362      -0.4200      0.00000
    363      -0.3883      0.00000
    364      -0.3784      0.00000
    365      -0.3121      0.00000
    366      -0.2801      0.00000
    367      -0.2058      0.00000
    368      -0.1737      0.00000
    369      -0.0991      0.00000
    370      -0.0670      0.00000
    371      -0.0448      0.00000
    372       0.0076      0.00000
    373       0.0399      0.00000
    374       0.1141      0.00000
    375       0.1464      0.00000
    376       0.1673      0.00000
    377       0.2206      0.00000
    378       0.2529      0.00000
    379       0.2988      0.00000
    380       0.3272      0.00000
    381       0.3594      0.00000
    382       0.4337      0.00000
    383       0.4659      0.00000
    384       0.4857      0.00000
    385       0.5403      0.00000
    386       0.5725      0.00000
    387       0.6085      0.00000
    388       0.6468      0.00000
    389       0.6790      0.00000
    390       0.7504      0.00000
    391       0.7533      0.00000
    392       0.7855      0.00000
    393       0.8599      0.00000
    394       0.8920      0.00000
    395       0.9242      0.00000
    396       0.9664      0.00000
    397       0.9986      0.00000
    398       1.0087      0.00000
    399       1.0729      0.00000
    400       1.1051      0.00000
    401       1.1794      0.00000
    402       1.1822      0.00000
    403       1.2116      0.00000
    404       1.2723      0.00000
    405       1.2860      0.00000
    406       1.3181      0.00000
    407       1.3925      0.00000
    408       1.4247      0.00000
    409       1.4990      0.00000
    410       1.5301      0.00000
    411       1.5312      0.00000
    412       1.6055      0.00000
    413       1.6377      0.00000
    414       1.6799      0.00000
    415       1.7120      0.00000
    416       1.7442      0.00000
    417       1.7646      0.00000
    418       1.8185      0.00000
    419       1.8508      0.00000
    420       1.9049      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
 10.439  13.887   0.002  -0.002  -0.000  -0.008   0.012   0.000
 13.887  18.474   0.002  -0.003  -0.000  -0.010   0.016   0.000
  0.002   0.002  -4.527   0.012  -0.000   8.852  -0.019   0.000
 -0.002  -0.003   0.012  -4.550  -0.000  -0.019   8.889   0.000
 -0.000  -0.000  -0.000  -0.000  -4.522   0.000   0.000   8.845
 -0.008  -0.010   8.852  -0.019   0.000 -19.457   0.028  -0.000
  0.012   0.016  -0.019   8.889   0.000   0.028 -19.513  -0.000
  0.000   0.000   0.000   0.000   8.845  -0.000  -0.000 -19.447
 total augmentation occupancy for first ion, spin component:           1
  8.607  -3.868   0.499  -1.079   0.000   0.091  -0.202   0.000
 -3.868   1.858  -0.317   0.664   0.000  -0.055   0.122   0.000
  0.499  -0.317   1.405  -0.416   0.000   0.101  -0.064   0.000
 -1.079   0.664  -0.416   2.128   0.000  -0.065   0.218   0.000
  0.000   0.000   0.000   0.000   1.207   0.000   0.000   0.073
  0.091  -0.055   0.101  -0.065   0.000   0.009  -0.009   0.000
 -0.202   0.122  -0.064   0.218   0.000  -0.009   0.026   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.004


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


    CHARGE:  cpu time      8.4174: real time      8.4724
    FORLOC:  cpu time      0.8267: real time      0.8305
    FORNL :  cpu time    122.5926: real time    123.5801
    STRESS:  cpu time    587.1070: real time    592.1684
    FORCOR:  cpu time      1.9167: real time      1.9247
    FORHAR:  cpu time      1.4528: real time      1.4604
    MIXING:  cpu time      0.1554: real time      0.1569
    OFIELD:  cpu time      0.0001: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -12.83773

 E6    (eV) :    -9.6087
 E8    (eV) :    -3.2290
 % E8        : 25.15
    FORVDW:  cpu time      3.8156: real time      3.8397

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   418.80964   418.80964   418.80964
  Ewald  ************************************     0.00000 -7108.87957     0.00000
  Hartree************************************     0.00000 -2014.38038    -0.00000
  E(xc)   -2506.13577 -2489.21518 -2427.16320    -0.00000   -34.66716    -0.00000
  Local  ************************************     0.00000  8302.19848    -0.00000
  n-local  -889.39940  -946.56768 -1176.34380     0.08601   127.96029     0.02170
  augment    37.31288    36.88602    34.63833     0.00000     1.23882    -0.00000
  Kinetic 11200.27281 10875.38091  9578.46365    -0.36558   722.73376    -0.14367
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -16.39474   -15.71479   -14.12534     0.00000    -0.62580    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.93995     1.59181     9.55169     0.00000    -4.42156     0.00000
  in kB      -0.34586     0.58571     3.51457     0.00000    -1.62693     0.00000
  external pressure =        1.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     4354.30
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-46.423520427104.006937861     0.000000000  0.000000000  0.009614743

  length of vectors
     4.018630062 10.417847981113.897262356     0.248841019  0.105117000  0.009614743


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.149E-14 0.373E+02 -.223E+04   -.423E-14 -.401E+02 0.223E+04   -.253E-18 0.228E+01 -.360E+01   0.154E-13 -.136E-04 -.859E-03
   0.360E-13 0.545E+02 0.231E+03   0.425E-14 -.571E+02 -.225E+03   0.361E-20 0.267E+01 -.594E+01   0.526E-14 -.172E-05 -.167E-02
   0.175E-14 0.545E+02 0.440E+03   0.297E-14 -.571E+02 -.434E+03   -.467E-20 0.267E+01 -.594E+01   0.121E-14 0.330E-05 -.137E-02
   0.292E-13 0.545E+02 0.370E+03   0.345E-14 -.571E+02 -.364E+03   0.133E-19 0.267E+01 -.594E+01   0.450E-14 0.473E-05 -.146E-02
   -.197E-14 0.545E+02 0.580E+03   -.607E-15 -.571E+02 -.574E+03   0.877E-20 0.267E+01 -.594E+01   0.242E-14 0.174E-04 -.125E-02
   0.418E-13 0.545E+02 0.510E+03   -.531E-14 -.571E+02 -.504E+03   -.733E-20 0.267E+01 -.594E+01   -.649E-14 0.160E-05 -.129E-02
   0.147E-16 0.545E+02 0.719E+03   0.317E-14 -.571E+02 -.713E+03   -.110E-19 0.267E+01 -.594E+01   -.323E-14 0.207E-04 -.122E-02
   0.130E-14 0.548E+02 -.165E+04   0.490E-14 -.574E+02 0.166E+04   0.617E-20 0.267E+01 -.594E+01   0.255E-13 0.342E-04 0.970E-03
   0.414E-13 0.558E+02 -.186E+04   0.258E-14 -.584E+02 0.187E+04   -.748E-20 0.263E+01 -.587E+01   0.111E-13 0.630E-04 0.223E-03
   0.128E-14 0.545E+02 -.676E+03   0.301E-14 -.571E+02 0.682E+03   0.222E-20 0.267E+01 -.594E+01   -.171E-13 -.149E-04 -.138E-02
   0.458E-13 0.545E+02 0.649E+03   0.236E-14 -.571E+02 -.643E+03   -.121E-19 0.267E+01 -.594E+01   -.365E-14 0.222E-04 -.122E-02
   0.586E-15 0.545E+02 0.859E+03   -.242E-16 -.571E+02 -.853E+03   0.755E-20 0.267E+01 -.594E+01   -.312E-13 0.306E-04 -.126E-02
   0.418E-13 0.545E+02 0.789E+03   -.597E-15 -.571E+02 -.783E+03   0.682E-20 0.267E+01 -.594E+01   -.138E-13 0.338E-04 -.124E-02
   -.240E-14 0.546E+02 0.998E+03   -.181E-15 -.571E+02 -.992E+03   -.635E-20 0.267E+01 -.594E+01   -.181E-13 0.241E-04 -.134E-02
   0.474E-13 0.545E+02 -.130E+04   0.270E-14 -.571E+02 0.131E+04   -.965E-20 0.267E+01 -.595E+01   0.171E-13 0.124E-04 0.764E-03
   0.478E-13 0.545E+02 0.928E+03   0.295E-14 -.571E+02 -.922E+03   0.331E-20 0.267E+01 -.594E+01   -.284E-13 0.157E-04 -.128E-02
   0.305E-15 0.545E+02 0.114E+04   0.342E-14 -.571E+02 -.113E+04   -.104E-19 0.267E+01 -.594E+01   -.250E-13 0.135E-04 -.148E-02
   -.269E-15 0.537E+02 -.179E+04   0.328E-15 -.563E+02 0.180E+04   -.849E-20 0.267E+01 -.596E+01   0.219E-13 -.514E-04 0.502E-03
   0.458E-13 0.544E+02 -.172E+04   0.226E-14 -.570E+02 0.173E+04   0.107E-19 0.267E+01 -.595E+01   0.153E-13 -.302E-04 0.735E-03
   0.171E-14 0.545E+02 -.151E+04   0.874E-16 -.570E+02 0.152E+04   0.938E-20 0.267E+01 -.595E+01   0.218E-13 -.558E-05 0.113E-02
   -.487E-15 0.545E+02 0.301E+03   -.162E-15 -.571E+02 -.295E+03   0.458E-20 0.267E+01 -.594E+01   0.776E-14 -.430E-06 -.156E-02
   0.408E-13 0.545E+02 0.913E+02   -.248E-14 -.571E+02 -.853E+02   0.452E-20 0.267E+01 -.594E+01   0.472E-14 -.521E-05 -.182E-02
   0.511E-13 0.545E+02 -.746E+03   0.892E-15 -.571E+02 0.752E+03   0.300E-20 0.267E+01 -.594E+01   -.728E-14 -.122E-04 -.123E-02
   -.211E-14 0.545E+02 -.537E+03   0.104E-14 -.571E+02 0.543E+03   -.128E-19 0.267E+01 -.594E+01   -.176E-13 -.106E-04 -.160E-02
   0.596E-16 0.545E+02 -.123E+04   -.357E-14 -.571E+02 0.124E+04   -.137E-20 0.267E+01 -.595E+01   0.281E-13 0.120E-04 0.511E-03
   0.311E-13 0.546E+02 -.144E+04   -.501E-14 -.571E+02 0.145E+04   -.714E-20 0.267E+01 -.595E+01   0.175E-13 0.182E-04 0.108E-02
   0.382E-13 0.545E+02 -.606E+03   0.337E-14 -.571E+02 0.612E+03   0.357E-20 0.267E+01 -.594E+01   -.233E-13 -.124E-04 -.150E-02
   0.115E-14 0.545E+02 -.397E+03   0.196E-14 -.571E+02 0.403E+03   0.123E-19 0.267E+01 -.594E+01   -.197E-13 -.150E-04 -.176E-02
   0.342E-13 0.545E+02 -.467E+03   0.153E-14 -.571E+02 0.473E+03   0.134E-19 0.267E+01 -.594E+01   -.231E-13 -.870E-05 -.169E-02
   -.582E-15 0.545E+02 -.257E+03   -.992E-15 -.571E+02 0.264E+03   0.216E-20 0.267E+01 -.594E+01   -.989E-14 -.157E-04 -.186E-02
   0.470E-13 0.492E+02 -.200E+04   0.243E-14 -.517E+02 0.201E+04   0.427E-20 0.266E+01 -.589E+01   -.884E-15 -.105E-03 -.459E-03
   0.445E-13 0.545E+02 -.327E+03   0.700E-15 -.571E+02 0.333E+03   -.865E-21 0.267E+01 -.594E+01   -.266E-13 -.119E-04 -.182E-02
   -.119E-14 0.546E+02 -.137E+04   0.252E-14 -.571E+02 0.138E+04   0.102E-19 0.267E+01 -.594E+01   0.241E-13 0.253E-04 0.958E-03
   0.350E-13 0.545E+02 -.158E+04   0.302E-15 -.571E+02 0.159E+04   0.868E-20 0.267E+01 -.594E+01   0.170E-13 0.136E-04 0.111E-02
   0.438E-13 0.545E+02 -.188E+03   0.585E-15 -.571E+02 0.194E+03   0.765E-20 0.267E+01 -.594E+01   -.958E-14 -.128E-04 -.189E-02
   -.364E-14 0.545E+02 0.216E+02   -.895E-15 -.571E+02 -.155E+02   -.117E-19 0.267E+01 -.594E+01   0.633E-14 -.658E-05 -.187E-02
   0.407E-13 0.545E+02 -.482E+02   -.926E-15 -.571E+02 0.542E+02   0.460E-20 0.267E+01 -.594E+01   -.395E-14 -.924E-05 -.190E-02
   0.239E-14 0.545E+02 0.161E+03   -.663E-15 -.571E+02 -.155E+03   0.949E-20 0.267E+01 -.594E+01   0.872E-14 -.251E-05 -.175E-02
   -.643E-15 0.545E+02 -.816E+03   -.318E-14 -.571E+02 0.822E+03   0.129E-19 0.267E+01 -.594E+01   -.289E-14 -.678E-05 -.106E-02
   0.440E-13 0.545E+02 -.102E+04   -.521E-14 -.571E+02 0.103E+04   0.512E-20 0.267E+01 -.594E+01   0.423E-14 0.172E-05 -.337E-03
   -.247E-14 0.545E+02 -.118E+03   -.324E-14 -.571E+02 0.124E+03   0.432E-20 0.267E+01 -.594E+01   -.606E-14 -.763E-05 -.191E-02
   0.377E-13 0.545E+02 0.107E+04   0.573E-16 -.571E+02 -.106E+04   0.483E-20 0.267E+01 -.594E+01   -.290E-13 0.238E-04 -.141E-02
   0.484E-13 0.545E+02 -.885E+03   0.276E-14 -.571E+02 0.891E+03   0.105E-19 0.267E+01 -.594E+01   -.663E-14 -.806E-05 -.849E-03
   0.381E-13 0.533E+02 0.163E+04   -.257E-14 -.558E+02 -.162E+04   -.157E-19 0.266E+01 -.591E+01   -.245E-13 -.229E-04 -.173E-02
   -.186E-14 0.421E+02 0.184E+04   -.306E-14 -.448E+02 -.183E+04   0.141E-18 0.256E+01 -.553E+01   -.118E-13 -.392E-04 -.173E-02
   -.347E-15 0.546E+02 0.128E+04   0.203E-14 -.571E+02 -.127E+04   -.972E-20 0.267E+01 -.595E+01   -.215E-13 0.284E-05 -.157E-02
   0.335E-13 0.559E+02 0.176E+04   0.492E-15 -.585E+02 -.175E+04   -.192E-19 0.269E+01 -.597E+01   -.239E-13 0.410E-04 -.172E-02
   -.402E-15 0.781E+02 0.196E+04   0.550E-14 -.807E+02 -.195E+04   -.368E-18 0.217E+01 -.578E+01   -.126E-13 0.424E-03 -.118E-02
   -.178E-14 0.575E+02 0.170E+04   0.268E-14 -.601E+02 -.169E+04   -.158E-19 0.270E+01 -.596E+01   -.138E-13 0.456E-04 -.170E-02
   0.134E-14 0.539E+02 -.206E+04   0.218E-14 -.565E+02 0.207E+04   0.363E-19 0.267E+01 -.598E+01   0.921E-14 0.663E-04 -.787E-03
   0.478E-13 0.242E+02 -.225E+04   -.538E-14 -.270E+02 0.225E+04   -.144E-19 0.219E+01 -.351E+01   0.575E-15 0.441E-04 -.687E-03
   0.300E-13 0.551E+02 0.149E+04   0.349E-17 -.577E+02 -.148E+04   -.100E-19 0.267E+01 -.596E+01   -.311E-13 -.259E-04 -.164E-02
   0.475E-13 0.623E+02 0.192E+04   0.438E-14 -.648E+02 -.191E+04   0.106E-18 0.218E+01 -.560E+01   -.232E-13 -.193E-05 -.111E-02
   0.434E-13 0.545E+02 -.116E+04   0.341E-15 -.571E+02 0.117E+04   0.671E-20 0.267E+01 -.595E+01   0.200E-13 0.118E-04 0.235E-03
   0.179E-15 0.561E+02 -.193E+04   -.728E-16 -.586E+02 0.194E+04   -.640E-20 0.267E+01 -.588E+01   0.143E-13 0.380E-04 -.162E-03
   0.911E-15 0.540E+02 0.156E+04   0.322E-14 -.565E+02 -.155E+04   -.421E-20 0.266E+01 -.594E+01   -.195E-13 -.147E-04 -.175E-02
   0.376E-13 0.544E+02 0.135E+04   -.212E-14 -.569E+02 -.134E+04   0.122E-19 0.267E+01 -.594E+01   -.305E-13 -.623E-05 -.162E-02
   -.283E-15 0.888E+02 -.225E+04   -.595E-14 -.909E+02 0.225E+04   -.636E-19 0.115E+01 -.301E+01   0.835E-14 0.602E-04 -.483E-03
   0.398E-13 0.769E+02 -.215E+04   -.532E-14 -.789E+02 0.215E+04   0.390E-18 0.197E+01 -.441E+01   0.789E-14 0.533E-04 -.842E-03
   0.362E-13 0.327E+02 0.199E+04   0.445E-14 -.359E+02 -.198E+04   0.713E-19 0.242E+01 -.545E+01   -.251E-13 0.176E-03 -.988E-03
   0.292E-14 0.545E+02 -.955E+03   0.165E-14 -.571E+02 0.961E+03   -.706E-20 0.267E+01 -.594E+01   -.229E-14 -.317E-05 -.607E-03
   -.145E-15 0.545E+02 -.109E+04   0.577E-15 -.571E+02 0.110E+04   0.154E-20 0.267E+01 -.594E+01   0.130E-13 0.686E-05 -.536E-04
   0.489E-13 0.546E+02 0.121E+04   -.644E-15 -.571E+02 -.120E+04   0.787E-20 0.267E+01 -.595E+01   -.192E-13 -.182E-05 -.151E-02
   0.186E-14 0.546E+02 0.142E+04   -.546E-14 -.571E+02 -.141E+04   -.108E-19 0.267E+01 -.594E+01   -.187E-13 -.418E-05 -.165E-02
   0.733E-16 0.133E+02 -.116E+03   -.105E-14 -.157E+02 0.122E+03   -.702E-21 0.246E+01 -.550E+01   -.229E-14 0.609E-06 -.428E-03
   -.118E-15 0.133E+02 -.151E+03   -.155E-14 -.157E+02 0.157E+03   -.144E-21 0.246E+01 -.550E+01   -.212E-14 0.593E-06 -.377E-03
   0.529E-14 0.133E+02 -.642E+02   -.842E-15 -.157E+02 0.696E+02   0.325E-21 0.246E+01 -.550E+01   -.139E-14 0.135E-05 -.475E-03
   -.339E-15 0.133E+02 -.119E+02   -.145E-14 -.157E+02 0.173E+02   -.747E-22 0.246E+01 -.550E+01   -.204E-15 0.312E-05 -.485E-03
   0.827E-14 0.133E+02 -.204E+03   0.602E-15 -.157E+02 0.209E+03   -.349E-21 0.246E+01 -.550E+01   0.249E-15 -.155E-05 -.264E-03
   -.995E-15 0.172E+02 0.475E+03   0.289E-14 -.197E+02 -.470E+03   0.345E-20 0.246E+01 -.550E+01   -.275E-14 0.763E-04 -.373E-03
   0.662E-14 0.133E+02 -.239E+03   0.261E-14 -.157E+02 0.244E+03   -.846E-21 0.246E+01 -.550E+01   0.736E-15 -.403E-05 -.143E-03
   0.579E-14 0.133E+02 -.413E+03   -.767E-15 -.157E+02 0.418E+03   -.130E-21 0.246E+01 -.550E+01   0.355E-14 -.186E-06 0.260E-03
   0.659E-14 0.133E+02 -.293E+02   -.739E-15 -.157E+02 0.347E+02   0.261E-21 0.246E+01 -.550E+01   -.180E-14 0.238E-05 -.487E-03
   0.322E-15 0.133E+02 -.186E+03   0.214E-14 -.157E+02 0.192E+03   -.704E-21 0.246E+01 -.550E+01   -.215E-14 -.108E-05 -.310E-03
   -.550E-15 0.133E+02 -.361E+03   -.431E-15 -.157E+02 0.366E+03   -.322E-21 0.246E+01 -.550E+01   0.409E-14 -.376E-05 0.304E-03
   -.190E-15 0.987E+01 -.576E+03   0.594E-15 -.120E+02 0.581E+03   -.976E-19 0.244E+01 -.541E+01   0.376E-14 -.229E-04 -.181E-03
   -.206E-15 0.133E+02 -.467E+02   0.392E-15 -.157E+02 0.521E+02   -.109E-21 0.246E+01 -.550E+01   -.247E-14 0.268E-05 -.485E-03
   -.126E-14 0.139E+02 -.531E+03   -.479E-15 -.163E+02 0.536E+03   0.653E-20 0.246E+01 -.550E+01   0.247E-14 0.356E-04 -.270E-03
   0.780E-14 0.109E+02 0.486E+03   -.154E-14 -.133E+02 -.480E+03   0.999E-21 0.247E+01 -.551E+01   -.412E-14 0.528E-04 -.383E-03
   0.309E-14 0.133E+02 -.991E+02   -.119E-14 -.157E+02 0.104E+03   0.245E-21 0.246E+01 -.550E+01   -.359E-14 0.932E-06 -.447E-03
   -.535E-16 0.133E+02 -.291E+03   0.463E-15 -.157E+02 0.296E+03   -.119E-21 0.246E+01 -.550E+01   0.231E-14 -.625E-05 0.822E-04
   0.592E-14 0.133E+02 -.343E+03   0.414E-16 -.157E+02 0.349E+03   -.788E-22 0.246E+01 -.550E+01   0.273E-14 -.759E-05 0.272E-03
   0.721E-15 0.270E+02 -.564E+03   0.700E-15 -.292E+02 0.569E+03   0.473E-19 0.243E+01 -.535E+01   0.244E-14 0.318E-05 -.367E-04
   -.603E-15 0.133E+02 -.816E+02   -.202E-15 -.157E+02 0.870E+02   0.295E-21 0.246E+01 -.550E+01   -.885E-15 0.935E-06 -.462E-03
   0.837E-14 0.854E+01 -.575E+03   0.179E-14 -.107E+02 0.580E+03   -.629E-19 0.246E+01 -.538E+01   0.168E-14 0.369E-05 -.120E-03
   0.376E-14 0.133E+02 -.169E+03   -.732E-15 -.157E+02 0.174E+03   0.675E-21 0.246E+01 -.550E+01   -.285E-14 -.466E-06 -.346E-03
   0.560E-14 0.133E+02 -.134E+03   0.138E-14 -.157E+02 0.139E+03   -.180E-21 0.246E+01 -.550E+01   -.245E-14 0.512E-06 -.404E-03
   0.496E-14 0.133E+02 -.378E+03   0.136E-15 -.157E+02 0.384E+03   0.612E-21 0.246E+01 -.550E+01   0.250E-14 -.684E-05 0.310E-03
   0.105E-15 0.133E+02 -.326E+03   -.858E-15 -.157E+02 0.331E+03   0.470E-21 0.246E+01 -.550E+01   0.367E-14 -.716E-05 0.218E-03
   0.748E-14 0.136E+02 0.462E+03   -.335E-15 -.160E+02 -.456E+03   -.173E-19 0.246E+01 -.549E+01   -.465E-14 -.102E-04 -.372E-03
   0.435E-15 0.133E+02 0.230E+02   -.412E-15 -.157E+02 -.176E+02   -.264E-21 0.246E+01 -.550E+01   0.104E-14 0.254E-05 -.463E-03
   0.449E-16 0.130E+02 -.465E+03   -.345E-15 -.154E+02 0.470E+03   0.299E-21 0.246E+01 -.550E+01   0.465E-14 -.179E-04 0.631E-04
   -.293E-15 0.133E+02 -.256E+03   -.553E-15 -.157E+02 0.261E+03   0.658E-21 0.246E+01 -.550E+01   0.107E-14 -.515E-05 -.711E-04
   0.143E-14 0.133E+02 0.372E+03   -.104E-14 -.157E+02 -.366E+03   0.147E-20 0.246E+01 -.550E+01   -.410E-14 -.347E-07 -.431E-03
   0.287E-14 0.133E+02 0.320E+03   -.111E-14 -.157E+02 -.314E+03   0.830E-22 0.246E+01 -.550E+01   -.575E-14 0.142E-06 -.392E-03
   0.203E-15 0.134E+02 -.430E+03   -.109E-14 -.158E+02 0.436E+03   -.386E-21 0.246E+01 -.550E+01   0.481E-14 0.448E-05 0.202E-03
   0.103E-13 0.140E+02 -.482E+03   -.146E-14 -.164E+02 0.488E+03   -.168E-20 0.246E+01 -.550E+01   0.243E-14 0.210E-04 -.234E-04
   0.433E-14 0.133E+02 0.180E+03   0.387E-14 -.157E+02 -.175E+03   0.430E-21 0.246E+01 -.550E+01   -.181E-14 -.732E-05 -.270E-03
   0.309E-15 0.133E+02 0.232E+03   -.154E-14 -.157E+02 -.227E+03   0.358E-21 0.246E+01 -.550E+01   -.219E-14 -.378E-05 -.297E-03
   0.337E-15 0.133E+02 0.197E+03   0.194E-14 -.157E+02 -.192E+03   -.370E-21 0.246E+01 -.550E+01   -.461E-14 -.629E-05 -.273E-03
   0.836E-14 0.133E+02 -.273E+03   -.202E-14 -.157E+02 0.279E+03   0.547E-21 0.246E+01 -.550E+01   0.110E-14 -.598E-05 0.581E-05
   0.574E-15 0.133E+02 0.267E+03   -.126E-14 -.157E+02 -.262E+03   -.246E-21 0.246E+01 -.550E+01   -.406E-14 -.226E-05 -.337E-03
   -.428E-16 0.133E+02 0.337E+03   0.238E-15 -.157E+02 -.332E+03   -.207E-22 0.246E+01 -.550E+01   -.410E-14 -.805E-06 -.405E-03
   0.707E-14 0.133E+02 0.285E+03   -.127E-14 -.157E+02 -.279E+03   0.653E-21 0.246E+01 -.550E+01   -.338E-14 -.243E-05 -.356E-03
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 -----------------------------------------------------------------------------------------------
   0.373E-11 0.677E+03 -.149E+04   0.898E-13 -.981E-12 -.546E-11   -.245E-17 -.655E+03 0.150E+04   -.186E-11 0.106E-02 -.151E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -36.61857     82.04000        -0.000000     -0.683598      1.159444
      2.00932    -13.66136     48.11188         0.000000     -0.002881      0.049871
      0.00000    -14.96778     45.20375         0.000000     -0.002821      0.049884
      2.00932    -18.00492     46.17313         0.000000     -0.002848      0.049883
      0.00000    -19.31134     43.26500        -0.000000     -0.002774      0.049841
      2.00932    -11.93064     44.23438         0.000000     -0.002793      0.049865
      0.00000    -13.23706     41.32625        -0.000000     -0.002822      0.049796
      0.00000    -33.15713     74.28500         0.000000     -0.003481      0.050631
      2.00932    -31.85071     77.19313         0.000000     -0.008487      0.066989
      0.00000    -21.89067     60.71375         0.000000     -0.002790      0.049823
      2.00932    -16.27420     42.29563         0.000000     -0.002791      0.049824
      0.00000    -17.58062     39.38750         0.000000     -0.002862      0.049866
      2.00932    -10.19991     40.35688         0.000000     -0.002856      0.049823
      0.00000    -11.50633     37.44875        -0.000000     -0.002781      0.049789
      2.00932    -28.38926     69.43813         0.000000     -0.002741      0.049677
      2.00932    -14.54348     38.41813         0.000000     -0.002819      0.049810
      0.00000    -15.84990     35.51000         0.000000     -0.002824      0.049984
      0.00000    -28.81357     76.22375         0.000000     -0.002027      0.049056
      2.00932    -25.77642     75.25438         0.000000     -0.002839      0.049964
      0.00000    -27.08284     72.34625         0.000000     -0.002615      0.049236
      0.00000    -21.04207     47.14250        -0.000000     -0.002871      0.049879
      2.00932    -19.73565     50.05063        -0.000000     -0.002819      0.049878
      2.00932    -24.92782     61.68313         0.000000     -0.002804      0.049793
      0.00000    -26.23424     58.77500         0.000000     -0.002765      0.049817
      0.00000    -25.35212     68.46875        -0.000000     -0.002720      0.049623
      2.00932    -24.04570     71.37688        -0.000000     -0.002822      0.049526
      2.00932    -18.85353     59.74438         0.000000     -0.002771      0.049826
      0.00000    -20.15995     56.83625         0.000000     -0.002846      0.049819
      2.00932    -23.19709     57.80563        -0.000000     -0.002802      0.049825
      0.00000    -24.50351     54.89750         0.000000     -0.002864      0.049871
      2.00932    -27.50715     79.13188        -0.000000     -0.018934      0.073717
      2.00932    -17.12281     55.86688        -0.000000     -0.002871      0.049852
      0.00000    -31.42640     70.40750        -0.000000     -0.002823      0.049741
      2.00932    -30.11999     73.31563         0.000000     -0.002950      0.050473
      2.00932    -21.46637     53.92813        -0.000000     -0.002843      0.049884
      0.00000    -22.77279     51.02000         0.000000     -0.002793      0.049888
      2.00932    -15.39208     51.98938        -0.000000     -0.002808      0.049909
      0.00000    -16.69850     49.08125        -0.000000     -0.002858      0.049862
      0.00000    -27.96496     62.65250         0.000000     -0.002824      0.049770
      2.00932    -26.65854     65.56063         0.000000     -0.002762      0.049690
      0.00000    -18.42923     52.95875        -0.000000     -0.002830      0.049915
      2.00932     -8.46919     36.47938        -0.000000     -0.002836      0.050003
      2.00932    -20.58425     63.62188        -0.000000     -0.002835      0.049744
      2.00932     -5.00775     28.72438        -0.000000     -0.014411      0.068212
      0.00000     -6.31417     25.81625         0.000000     -0.267393      0.583541
      0.00000     -9.77561     33.57125         0.000000     -0.002761      0.049799
      2.00932     -9.35131     26.78563         0.000000     -0.038998      0.119892
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      0.00000    -30.54429     80.10125        -0.000000     -0.039355      0.129509
      2.00932    -29.23787     83.00938        -0.000000     -0.727840      1.052455
      2.00932    -11.08203     30.66313        -0.000000     -0.002214      0.048071
      2.00932     -3.27702     24.84688        -0.000000     -0.446821      1.070296
      2.00932    -22.31498     67.49938         0.000000     -0.002728      0.049687
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      2.00932     -6.73847     32.60188         0.000000     -0.003336      0.051264
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      2.00932    -33.58143     81.07063         0.000000     -0.094281      0.329056
      2.00932     -7.62058     22.90813        -0.000000     -0.880050      1.888120
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      2.00932    -21.02951     64.61944        -0.000000     -0.048979     -0.134879
      2.00932    -30.56525     74.31319         0.000000     -0.047653     -0.136959
      2.00932    -15.83735     52.98694        -0.000000     -0.048945     -0.135050
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      2.00932     -8.06585     23.90569        -0.000000     -0.028359     -0.135868
      2.00932    -17.56807     56.86444        -0.000000     -0.048952     -0.134965
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      2.00932    -28.83452     70.43569        -0.000000     -0.048956     -0.134821
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      2.00932    -27.95241     80.12944        -0.000000     -0.039046     -0.150894
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      2.00932    -12.37590     45.23194         0.000000     -0.048958     -0.134996
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      2.00932    -26.22168     76.25194        -0.000000     -0.050234     -0.134215
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      2.00932     -9.79657     27.78319        -0.000000     -0.050909     -0.122587
      2.00932    -16.71946     43.29319         0.000000     -0.048959     -0.134978
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      2.00932    -25.30365     74.19518        -0.000000      0.052334      0.083900
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      2.00932    -21.84220     66.44018        -0.000000      0.051686      0.085247
      2.00932    -14.91931     50.93018        -0.000000      0.051743      0.085288
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      2.00932     -9.72714     39.29768        -0.000000      0.051802      0.085054
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      2.00932     -7.99642     35.42018         0.000000      0.051555      0.085426
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      2.00932     -4.53497     27.66518        -0.000000      0.060407      0.089364
      0.00000     -7.57211     28.63455         0.000000      0.045322      0.087353
      2.00932     -8.87853     25.72643        -0.000000      0.075330      0.006218
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      2.00932     -7.14781     21.84892        -0.000000      0.890291     -1.814899
      0.00000    -10.18495     22.81830        -0.000000      0.705881     -1.147655
      2.00932    -10.60926     29.60393         0.000000      0.052872      0.081728
      2.00932    -15.80143     41.23643         0.000000      0.051825      0.085044
      0.00000    -14.49501     44.14455        -0.000000      0.051778      0.085269
      2.00932    -11.45786     43.17518         0.000000      0.051756      0.085236
      0.00000    -29.22291     65.47080         0.000000      0.051729      0.085127
      2.00932    -20.11148     62.56268        -0.000000      0.051760      0.085157
      0.00000    -23.14862     63.53205         0.000000      0.051771      0.085080
      2.00932    -24.45504     60.62393        -0.000000      0.051728      0.085370
      0.00000    -27.49218     61.59330        -0.000000      0.051746      0.085267
      2.00932    -18.38076     58.68518        -0.000000      0.051700      0.085340
      0.00000    -21.41790     59.65455        -0.000000      0.051706      0.085391
      2.00932    -22.72432     56.74643        -0.000000      0.051788      0.085136
      0.00000    -25.76146     57.71580        -0.000000      0.051744      0.085226
      2.00932    -16.65003     54.80768         0.000000      0.051796      0.085160
      0.00000    -19.68718     55.77705        -0.000000      0.051792      0.085116
      2.00932    -20.99360     52.86893         0.000000      0.051769      0.085327
      0.00000    -24.03074     53.83830        -0.000000      0.051787      0.085247
      0.00000    -31.80224     82.91955         0.000000      0.886093     -1.692069
      0.00000    -17.95645     51.89955        -0.000000      0.051754      0.085338
      2.00932    -19.26287     48.99143        -0.000000      0.051831      0.085048
      0.00000    -22.30001     49.96080         0.000000      0.051782      0.085162
      2.00932    -13.18859     47.05268        -0.000000      0.051832      0.085055
      0.00000    -16.22573     48.02205        -0.000000      0.051838      0.085021
      2.00932    -17.53215     45.11393        -0.000000      0.051801      0.085228
      0.00000    -20.56929     46.08330         0.000000      0.051819      0.085135
      0.00000    -24.87934     67.40955         0.000000      0.051714      0.085250
      2.00932    -28.76509     81.95018         0.000000      0.532797     -0.514427
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     21.754385      9.709951


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1285.26229639 eV

  energy  without entropy=    -1285.13213587  energy(sigma->0) =    -1285.19721613
 


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


    POTLOK:  cpu time      1.1275: real time      1.2510


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


 writing wavefunctions
     LOOP+:  cpu time  99968.4831: real time 100977.9674
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   880103. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     160358. kBytes
   fftplans  :      64843. kBytes
   grid      :     117160. kBytes
   one-center:         73. kBytes
   wavefun   :     507669. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):   100122.188
                            User time (sec):    99333.878
                          System time (sec):      788.312
                         Elapsed time (sec):   101315.468
  
                   Maximum memory used (kb):     1659548.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      8063536
                          Major page faults:          111
                 Voluntary context switches:       304780
