 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.31  18:23:24
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   8 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.03
   PREC = Accurate
   ISMEAR = -5
   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  0.679-  76 1.09 136 1.16
   2  0.250  0.750  0.506- 117 1.09 187 1.16
   3  0.000  0.500  0.457- 118 1.09 147 1.16
   4  0.250  0.250  0.481- 122 1.09 189 1.16
   5  0.000  0.000  0.432- 123 1.09 149 1.16
   6  0.750  0.750  0.432- 111 1.09 169 1.16
   7  0.500  0.500  0.382- 110 1.09 151 1.16
   8  0.000  0.000  0.630-  96 1.09 142 1.16
   9  0.250  0.250  0.679-  97 1.09 137 1.16
  10  0.000  0.500  0.555-  74 1.09 180 1.16
  11  0.750  0.250  0.457- 128 1.09 167 1.16
  12  0.500  0.000  0.407- 100 1.09 153 1.16
  13  0.250  0.750  0.457-  98 1.09 146 1.16
  14  0.000  0.500  0.407-  99 1.09 156 1.16
  15  0.250  0.250  0.630-  82 1.09 130 1.16
  16  0.250  0.250  0.432- 108 1.09 148 1.16
  17  0.000  0.000  0.382- 102 1.09 157 1.16
  18  0.000  0.500  0.654-  92 1.09 131 1.16
  19  0.750  0.750  0.630- 121 1.09 135 1.16
  20  0.500  0.500  0.580- 120 1.09 191 1.16
  21  0.500  0.000  0.457- 113 1.09 155 1.16
  22  0.750  0.250  0.506- 112 1.09 185 1.16
  23  0.250  0.250  0.580-  69 1.09 173 1.16
  24  0.000  0.000  0.531-  66 1.09 182 1.16
  25  0.000  0.500  0.605-  89 1.09 172 1.16
  26  0.250  0.750  0.654-  88 1.09 132 1.16
  27  0.750  0.750  0.531-  86 1.09 175 1.16
  28  0.500  0.500  0.481-  65 1.09 184 1.16
  29  0.750  0.250  0.555-  87 1.09 177 1.16
  30  0.500  0.000  0.506-  84 1.09 186 1.16
  31  0.250  0.750  0.704- 105 1.09 139 1.16
  32  0.250  0.750  0.555-  80 1.09 179 1.16
  33  0.500  0.000  0.605-  75 1.09 170 1.16
  34  0.750  0.250  0.654-  72 1.09 134 1.16
  35  0.250  0.250  0.531-  67 1.09 181 1.16
  36  0.000  0.000  0.481-  68 1.09 190 1.16
  37  0.750  0.750  0.481-  73 1.09 144 1.16
  38  0.500  0.500  0.432-  91 1.09 168 1.16
  39  0.500  0.000  0.555- 126 1.09 178 1.16
  40  0.750  0.250  0.605- 101 1.09 145 1.16
  41  0.000  0.500  0.506-  77 1.09 188 1.16
  42  0.750  0.750  0.382- 106 1.09 150 1.16
  43  0.250  0.750  0.605-  71 1.09 171 1.16
  44  0.750  0.750  0.333- 115 1.09 158 1.16
  45  0.500  0.500  0.679- 114 1.09 183 1.16
  46  0.500  0.500  0.333- 107 1.09 159 1.16
  47  0.750  0.250  0.358- 127 1.09 160 1.16
  48  0.500  0.000  0.704-  70 1.09 140 1.16
  49  0.000  0.000  0.333- 124 1.09 165 1.16
  50  0.500  0.500  0.630-  78 1.09 129 1.16
  51  0.750  0.750  0.679-  85 1.09 192 1.16
  52  0.250  0.250  0.382- 109 1.09 166 1.16
  53  0.250  0.750  0.358-  90 1.09 162 1.16
  54  0.750  0.750  0.580- 125 1.09 143 1.16
  55  0.500  0.000  0.654- 119 1.09 133 1.16
  56  0.000  0.500  0.358-  94 1.09 163 1.16
  57  0.250  0.750  0.407-  95 1.09 154 1.16
  58  0.000  0.500  0.704-  83 1.09 138 1.16
  59  0.750  0.250  0.704- 116 1.09 141 1.16
  60  0.250  0.250  0.333-  79 1.09 164 1.16
  61  0.500  0.500  0.531-  93 1.09 176 1.16
  62  0.000  0.000  0.580-  81 1.09 174 1.16
  63  0.750  0.250  0.407- 104 1.09 152 1.16
  64  0.500  0.000  0.358- 103 1.09 161 1.16
  65  0.500  0.500  0.494-  28 1.09
  66  0.000  0.000  0.543-  24 1.09
  67  0.250  0.250  0.543-  35 1.09
  68  0.000  0.000  0.494-  36 1.09
  69  0.250  0.250  0.593-  23 1.09
  70  0.500  0.000  0.717-  48 1.09
  71  0.250  0.750  0.618-  43 1.09
  72  0.750  0.250  0.667-  34 1.09
  73  0.750  0.750  0.494-  37 1.09
  74  0.000  0.500  0.568-  10 1.09
  75  0.500  0.000  0.618-  33 1.09
  76  0.000  0.000  0.692-   1 1.09
  77  0.000  0.500  0.519-  41 1.09
  78  0.500  0.500  0.642-  50 1.09
  79  0.250  0.250  0.346-  60 1.09
  80  0.250  0.750  0.568-  32 1.09
  81  0.000  0.000  0.593-  62 1.09
  82  0.250  0.250  0.642-  15 1.09
  83  0.000  0.500  0.717-  58 1.09
  84  0.500  0.000  0.519-  30 1.09
  85  0.750  0.750  0.692-  51 1.09
  86  0.750  0.750  0.543-  27 1.09
  87  0.750  0.250  0.568-  29 1.09
  88  0.250  0.750  0.667-  26 1.09
  89  0.000  0.500  0.618-  25 1.09
  90  0.250  0.750  0.370-  53 1.09
  91  0.500  0.500  0.445-  38 1.09
  92  0.000  0.500  0.667-  18 1.09
  93  0.500  0.500  0.543-  61 1.09
  94  0.000  0.500  0.370-  56 1.09
  95  0.250  0.750  0.420-  57 1.09
  96  0.000  0.000  0.642-   8 1.09
  97  0.250  0.250  0.692-   9 1.09
  98  0.250  0.750  0.469-  13 1.09
  99  0.000  0.500  0.420-  14 1.09
 100  0.500  0.000  0.420-  12 1.09
 101  0.750  0.250  0.618-  40 1.09
 102  0.000  0.000  0.395-  17 1.09
 103  0.500  0.000  0.370-  64 1.09
 104  0.750  0.250  0.420-  63 1.09
 105  0.250  0.750  0.717-  31 1.09
 106  0.750  0.750  0.395-  42 1.09
 107  0.500  0.500  0.346-  46 1.09
 108  0.250  0.250  0.445-  16 1.09
 109  0.250  0.250  0.395-  52 1.09
 110  0.500  0.500  0.395-   7 1.09
 111  0.750  0.750  0.445-   6 1.09
 112  0.750  0.250  0.519-  22 1.09
 113  0.500  0.000  0.469-  21 1.09
 114  0.500  0.500  0.692-  45 1.09
 115  0.750  0.750  0.346-  44 1.09
 116  0.750  0.250  0.717-  59 1.09
 117  0.250  0.750  0.519-   2 1.09
 118  0.000  0.500  0.469-   3 1.09
 119  0.500  0.000  0.667-  55 1.09
 120  0.500  0.500  0.593-  20 1.09
 121  0.750  0.750  0.642-  19 1.09
 122  0.250  0.250  0.494-   4 1.09
 123  0.000  0.000  0.445-   5 1.09
 124  0.000  0.000  0.346-  49 1.09
 125  0.750  0.750  0.593-  54 1.09
 126  0.500  0.000  0.568-  39 1.09
 127  0.750  0.250  0.370-  47 1.09
 128  0.750  0.250  0.469-  11 1.09
 129  0.500  0.500  0.616-  50 1.16
 130  0.250  0.250  0.616-  15 1.16
 131  0.000  0.500  0.641-  18 1.16
 132  0.250  0.750  0.641-  26 1.16
 133  0.500  0.000  0.641-  55 1.16
 134  0.750  0.250  0.641-  34 1.16
 135  0.750  0.750  0.616-  19 1.16
 136  0.000  0.000  0.666-   1 1.16
 137  0.250  0.250  0.666-   9 1.16
 138  0.000  0.500  0.690-  58 1.16
 139  0.250  0.750  0.690-  31 1.16
 140  0.500  0.000  0.690-  48 1.16
 141  0.750  0.250  0.690-  59 1.16
 142  0.000  0.000  0.616-   8 1.16
 143  0.750  0.750  0.567-  54 1.16
 144  0.750  0.750  0.468-  37 1.16
 145  0.750  0.250  0.591-  40 1.16
 146  0.250  0.750  0.443-  13 1.16
 147  0.000  0.500  0.443-   3 1.16
 148  0.250  0.250  0.418-  16 1.16
 149  0.000  0.000  0.418-   5 1.16
 150  0.750  0.750  0.369-  42 1.16
 151  0.500  0.500  0.369-   7 1.16
 152  0.750  0.250  0.394-  63 1.16
 153  0.500  0.000  0.394-  12 1.16
 154  0.250  0.750  0.394-  57 1.16
 155  0.500  0.000  0.443-  21 1.16
 156  0.000  0.500  0.394-  14 1.16
 157  0.000  0.000  0.369-  17 1.16
 158  0.750  0.750  0.319-  44 1.16
 159  0.500  0.500  0.319-  46 1.16
 160  0.750  0.250  0.344-  47 1.16
 161  0.500  0.000  0.344-  64 1.16
 162  0.250  0.750  0.344-  53 1.16
 163  0.000  0.500  0.344-  56 1.16
 164  0.250  0.250  0.319-  60 1.16
 165  0.000  0.000  0.319-  49 1.16
 166  0.250  0.250  0.369-  52 1.16
 167  0.750  0.250  0.443-  11 1.16
 168  0.500  0.500  0.418-  38 1.16
 169  0.750  0.750  0.418-   6 1.16
 170  0.500  0.000  0.591-  33 1.16
 171  0.250  0.750  0.591-  43 1.16
 172  0.000  0.500  0.591-  25 1.16
 173  0.250  0.250  0.567-  23 1.16
 174  0.000  0.000  0.567-  62 1.16
 175  0.750  0.750  0.517-  27 1.16
 176  0.500  0.500  0.517-  61 1.16
 177  0.750  0.250  0.542-  29 1.16
 178  0.500  0.000  0.542-  39 1.16
 179  0.250  0.750  0.542-  32 1.16
 180  0.000  0.500  0.542-  10 1.16
 181  0.250  0.250  0.517-  35 1.16
 182  0.000  0.000  0.517-  24 1.16
 183  0.500  0.500  0.666-  45 1.16
 184  0.500  0.500  0.468-  28 1.16
 185  0.750  0.250  0.492-  22 1.16
 186  0.500  0.000  0.492-  30 1.16
 187  0.250  0.750  0.492-   2 1.16
 188  0.000  0.500  0.492-  41 1.16
 189  0.250  0.250  0.468-   4 1.16
 190  0.000  0.000  0.468-  36 1.16
 191  0.500  0.500  0.567-  20 1.16
 192  0.750  0.750  0.666-  51 1.16
 
  LATTYP: Found a triclinic cell.
 ALAT       =     9.0899923174
 B/A-ratio  =     2.1072847124
 C/A-ratio  =     7.7749977795
 COS(alpha) =     0.0052282461
 COS(beta)  =     0.0314292664
 COS(gamma) =     0.8455373966
  
  Lattice vectors:
  
 A1 = (  -9.0899923174,   0.0000000000,   0.0000000000)
 A2 = ( -16.1964395010,  10.2272726207,   0.0000000000)
 A3 = (  -2.2212530319,  -2.8256268118, -70.5832193904)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a triclinic cell.
 ALAT       =     6.8190942368
 B/A-ratio  =     0.5526331289
 C/A-ratio  =    10.3512063802
 COS(alpha) =     0.0031104348
 COS(beta)  =     0.0086136976
 COS(gamma) =     0.4266304513
  
  Lattice vectors:
  
 A1 = (  -6.3216079546,   2.5568181552,   0.0000000000)
 A2 = (  -2.7683843628,  -2.5568181552,   0.0000000000)
 A3 = (  -0.5471313308,   0.2688086566,  70.5832193904)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a triclinic cell.
 ALAT       =     6.8190942368
 B/A-ratio  =     0.5526331289
 C/A-ratio  =    10.3512063802
 COS(alpha) =     0.0031104348
 COS(beta)  =     0.0086136976
 COS(gamma) =     0.4266304513
  
  Lattice vectors:
  
 A1 = (  -6.3216079546,   2.5568181552,   0.0000000000)
 A2 = (  -2.7683843628,  -2.5568181552,   0.0000000000)
 A3 = (  -0.5471313308,   0.2688086566,  70.5832193904)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    1640.4569

  direct lattice vectors                    reciprocal lattice vectors
    -6.321607955  2.556818155  0.000000000    -0.110011094  0.119114061 -0.001306393
    -2.768384363 -2.556818155  0.000000000    -0.110011094 -0.271997055  0.000183112
    -0.547131331  0.268808657 70.583219390     0.000000000  0.000000000  0.014167673

  length of vectors
     6.819094237  3.768457384 70.585851771     0.162149027  0.293402236  0.014167673

  position of ions in fractional coordinates (direct lattice)
     0.679178305  0.150139658  0.679178305
     0.006004939  0.572059265  0.506004939
     0.956526834  0.978322010  0.456526834
     0.481265886  0.775190637  0.481265886
     0.431787782  0.181453382  0.431787782
     0.382309677  0.587716127  0.382309677
     0.629700200  0.556402403  0.629700200
     0.055483043  0.165796520  0.555483043
     0.907048730  0.384584755  0.407048730
     0.154439253  0.353271031  0.654439253
     0.580222096  0.962665148  0.580222096
     0.530743991  0.368927893  0.530743991
     0.104961148  0.759533775  0.604961148
     0.203917357  0.947008286  0.703917357
     0.332831573  0.993978872  0.332831573
     0.857570625  0.790847499  0.357570625
     0.493995061  0.927940735  0.493995061
     0.543473166  0.521677990  0.543473166
     0.592951270  0.115415245  0.592951270
     0.216646532  0.099758383  0.716646532
     0.117690323  0.912283873  0.617690323
     0.167168427  0.506021128  0.667168427
     0.068212218  0.318546618  0.568212218
     0.691907480  0.302889756  0.691907480
     0.018734114  0.724809363  0.518734114
     0.642429375  0.709152501  0.642429375
     0.345560747  0.146728969  0.345560747
     0.870299800  0.943597597  0.370299800
     0.444516957  0.334203480  0.444516957
     0.919777904  0.537334852  0.419777904
     0.969256009  0.131072107  0.469256009
     0.395038852  0.740466225  0.395038852
     0.616184476  0.394213715  0.616184476
     0.140923529  0.191082342  0.640923529
     0.665662581  0.987950970  0.665662581
     0.190401633  0.784819597  0.690401633
     0.566706372  0.800476459  0.566706372
     0.467750162  0.613001949  0.467750162
     0.091445424  0.597345087  0.591445424
     0.943011110  0.816133321  0.443011110
     0.418272058  0.019264694  0.418272058
     0.368793953  0.425527439  0.368793953
     0.893533006  0.222396066  0.393533006
     0.319315849  0.831790183  0.319315849
     0.844054901  0.628658811  0.344054901
     0.517228267  0.206739204  0.517228267
     0.041967319  0.003607832  0.541967319
     0.992489215  0.409870577  0.492489215

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3          11
                 4          36
                 5           5
                 6          17
                 7           8
                 8          29
                 9          57
                10          34
                11          62
                12          24
                13          40
                14          31
                15          49
                16          47
                17          68
                18          66
                19          81
                20         105
                21          71
                22          72
                23          87
                24          76
                25         112
                26          96
                27         124
                28          90
                29         123
                30          95
                31          98
                32         102
                33         142
                34         134
                35         136
                36         141
                37         174
                38         190
                39         145
                40         146
                41         149
                42         157
                43         152
                44         165
                45         160
                46         182
                47         177
                48         185

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

 
 
 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)
     0.022002219 -0.004267256  0.010812558     0.200000000 -0.000000000 -0.000000000
    -0.000000000  0.019555556  0.007717745     0.000000000  0.200000000 -0.000000000
     0.000000000  0.000000000  0.014167673     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.024884102  0.021023400  0.014167673

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

 TETIRR: Found     72 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     13 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      2.000000
  0.400000  0.200000  0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
 -0.200000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      2.000000
  0.400000  0.400000  0.000000      2.000000
 -0.400000  0.400000  0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.022002 -0.004267  0.010813      2.000000
  0.044004 -0.008535  0.021625      2.000000
  0.000000  0.019556  0.007718      2.000000
  0.022002  0.015288  0.018530      2.000000
  0.044004  0.011021  0.029343      2.000000
 -0.044004  0.028090 -0.013907      2.000000
 -0.022002  0.023823 -0.003095      2.000000
  0.000000  0.039111  0.015435      2.000000
  0.022002  0.034844  0.026248      2.000000
  0.044004  0.030577  0.037061      2.000000
 -0.044004  0.047646 -0.006190      2.000000
 -0.022002  0.043378  0.004623      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     13   k-points in BZ     NKDIM =     13   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=  15510
   dimension x,y,z NGX =    90 NGY =  108 NGZ =  840
   dimension x,y,z NGXF=   180 NGYF=  216 NGZF= 1680
   support grid    NGXF=   180 NGYF=  216 NGZF= 1680
   ions per type =              64  64  64
   NGX,Y,Z   is equivalent  to a cutoff of  16.46, 17.23, 16.27 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.92, 34.47, 32.54 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  22.24 25.48209.93*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=  -0.189E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     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 =    -5;   SIGMA  =   0.03  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.               =      34.18       230.63
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.753575  1.424050  7.726415  0.567875
  Thomas-Fermi vector in A             =   1.851046
 
 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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      900.00
  volume of cell :     6561.83
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094 -0.021336282  0.054062792
     1.983545134 10.227272621  0.000000000    -0.000000000  0.097777779  0.038588726
   -40.089351639-27.856191050 70.583219390     0.000000000  0.000000000  0.014167673

  length of vectors
     9.089992317 10.417847981 85.820244431     0.124420510  0.105117000  0.014167673


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     6561.83
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094 -0.021336282  0.054062792
     1.983545134 10.227272621  0.000000000    -0.000000000  0.097777779  0.038588726
   -40.089351639-27.856191050 70.583219390     0.000000000  0.000000000  0.014167673

  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
   0.02200222 -0.00426726  0.01081256       0.080
   0.04400444 -0.00853451  0.02162512       0.080
   0.00000000  0.01955556  0.00771775       0.080
   0.02200222  0.01528830  0.01853030       0.080
   0.04400444  0.01102104  0.02934286       0.080
  -0.04400444  0.02809007 -0.01390737       0.080
  -0.02200222  0.02382281 -0.00309481       0.080
   0.00000000  0.03911111  0.01543549       0.080
   0.02200222  0.03484386  0.02624805       0.080
   0.04400444  0.03057660  0.03706061       0.080
  -0.04400444  0.04764562 -0.00618963       0.080
  -0.02200222  0.04337837  0.00462293       0.080
 
 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       0.080
   0.40000000  0.20000000  0.00000000       0.080
  -0.40000000  0.20000000  0.00000000       0.080
  -0.20000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.080
   0.40000000  0.40000000  0.00000000       0.080
  -0.40000000  0.40000000  0.00000000       0.080
  -0.20000000  0.40000000  0.00000000       0.080
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.67917830
   0.25000000  0.75000000  0.50600494
   0.00000000  0.50000000  0.45652683
   0.25000000  0.25000000  0.48126589
   0.00000000  0.00000000  0.43178778
   0.75000000  0.75000000  0.43178778
   0.50000000  0.50000000  0.38230968
   0.00000000  0.00000000  0.62970020
   0.25000000  0.25000000  0.67917830
   0.00000000  0.50000000  0.55548304
   0.75000000  0.25000000  0.45652683
   0.50000000  0.00000000  0.40704873
   0.25000000  0.75000000  0.45652683
   0.00000000  0.50000000  0.40704873
   0.25000000  0.25000000  0.62970020
   0.25000000  0.25000000  0.43178778
   0.00000000  0.00000000  0.38230968
   0.00000000  0.50000000  0.65443925
   0.75000000  0.75000000  0.62970020
   0.50000000  0.50000000  0.58022210
   0.50000000  0.00000000  0.45652683
   0.75000000  0.25000000  0.50600494
   0.25000000  0.25000000  0.58022210
   0.00000000  0.00000000  0.53074399
   0.00000000  0.50000000  0.60496115
   0.25000000  0.75000000  0.65443925
   0.75000000  0.75000000  0.53074399
   0.50000000  0.50000000  0.48126589
   0.75000000  0.25000000  0.55548304
   0.50000000  0.00000000  0.50600494
   0.25000000  0.75000000  0.70391736
   0.25000000  0.75000000  0.55548304
   0.50000000  0.00000000  0.60496115
   0.75000000  0.25000000  0.65443925
   0.25000000  0.25000000  0.53074399
   0.00000000  0.00000000  0.48126589
   0.75000000  0.75000000  0.48126589
   0.50000000  0.50000000  0.43178778
   0.50000000  0.00000000  0.55548304
   0.75000000  0.25000000  0.60496115
   0.00000000  0.50000000  0.50600494
   0.75000000  0.75000000  0.38230968
   0.25000000  0.75000000  0.60496115
   0.75000000  0.75000000  0.33283157
   0.50000000  0.50000000  0.67917830
   0.50000000  0.50000000  0.33283157
   0.75000000  0.25000000  0.35757062
   0.50000000  0.00000000  0.70391736
   0.00000000  0.00000000  0.33283157
   0.50000000  0.50000000  0.62970020
   0.75000000  0.75000000  0.67917830
   0.25000000  0.25000000  0.38230968
   0.25000000  0.75000000  0.35757062
   0.75000000  0.75000000  0.58022210
   0.50000000  0.00000000  0.65443925
   0.00000000  0.50000000  0.35757062
   0.25000000  0.75000000  0.40704873
   0.00000000  0.50000000  0.70391736
   0.75000000  0.25000000  0.70391736
   0.25000000  0.25000000  0.33283157
   0.50000000  0.50000000  0.53074399
   0.00000000  0.00000000  0.58022210
   0.75000000  0.25000000  0.40704873
   0.50000000  0.00000000  0.35757062
   0.50000000  0.50000000  0.49399506
   0.00000000  0.00000000  0.54347317
   0.25000000  0.25000000  0.54347317
   0.00000000  0.00000000  0.49399506
   0.25000000  0.25000000  0.59295127
   0.50000000  0.00000000  0.71664653
   0.25000000  0.75000000  0.61769032
   0.75000000  0.25000000  0.66716843
   0.75000000  0.75000000  0.49399506
   0.00000000  0.50000000  0.56821222
   0.50000000  0.00000000  0.61769032
   0.00000000  0.00000000  0.69190748
   0.00000000  0.50000000  0.51873411
   0.50000000  0.50000000  0.64242938
   0.25000000  0.25000000  0.34556075
   0.25000000  0.75000000  0.56821222
   0.00000000  0.00000000  0.59295127
   0.25000000  0.25000000  0.64242938
   0.00000000  0.50000000  0.71664653
   0.50000000  0.00000000  0.51873411
   0.75000000  0.75000000  0.69190748
   0.75000000  0.75000000  0.54347317
   0.75000000  0.25000000  0.56821222
   0.25000000  0.75000000  0.66716843
   0.00000000  0.50000000  0.61769032
   0.25000000  0.75000000  0.37029980
   0.50000000  0.50000000  0.44451696
   0.00000000  0.50000000  0.66716843
   0.50000000  0.50000000  0.54347317
   0.00000000  0.50000000  0.37029980
   0.25000000  0.75000000  0.41977790
   0.00000000  0.00000000  0.64242938
   0.25000000  0.25000000  0.69190748
   0.25000000  0.75000000  0.46925601
   0.00000000  0.50000000  0.41977790
   0.50000000  0.00000000  0.41977790
   0.75000000  0.25000000  0.61769032
   0.00000000  0.00000000  0.39503885
   0.50000000  0.00000000  0.37029980
   0.75000000  0.25000000  0.41977790
   0.25000000  0.75000000  0.71664653
   0.75000000  0.75000000  0.39503885
   0.50000000  0.50000000  0.34556075
   0.25000000  0.25000000  0.44451696
   0.25000000  0.25000000  0.39503885
   0.50000000  0.50000000  0.39503885
   0.75000000  0.75000000  0.44451696
   0.75000000  0.25000000  0.51873411
   0.50000000  0.00000000  0.46925601
   0.50000000  0.50000000  0.69190748
   0.75000000  0.75000000  0.34556075
   0.75000000  0.25000000  0.71664653
   0.25000000  0.75000000  0.51873411
   0.00000000  0.50000000  0.46925601
   0.50000000  0.00000000  0.66716843
   0.50000000  0.50000000  0.59295127
   0.75000000  0.75000000  0.64242938
   0.25000000  0.25000000  0.49399506
   0.00000000  0.00000000  0.44451696
   0.00000000  0.00000000  0.34556075
   0.75000000  0.75000000  0.59295127
   0.50000000  0.00000000  0.56821222
   0.75000000  0.25000000  0.37029980
   0.75000000  0.25000000  0.46925601
   0.50000000  0.50000000  0.61618448
   0.25000000  0.25000000  0.61618448
   0.00000000  0.50000000  0.64092353
   0.25000000  0.75000000  0.64092353
   0.50000000  0.00000000  0.64092353
   0.75000000  0.25000000  0.64092353
   0.75000000  0.75000000  0.61618448
   0.00000000  0.00000000  0.66566258
   0.25000000  0.25000000  0.66566258
   0.00000000  0.50000000  0.69040163
   0.25000000  0.75000000  0.69040163
   0.50000000  0.00000000  0.69040163
   0.75000000  0.25000000  0.69040163
   0.00000000  0.00000000  0.61618448
   0.75000000  0.75000000  0.56670637
   0.75000000  0.75000000  0.46775016
   0.75000000  0.25000000  0.59144542
   0.25000000  0.75000000  0.44301111
   0.00000000  0.50000000  0.44301111
   0.25000000  0.25000000  0.41827206
   0.00000000  0.00000000  0.41827206
   0.75000000  0.75000000  0.36879395
   0.50000000  0.50000000  0.36879395
   0.75000000  0.25000000  0.39353301
   0.50000000  0.00000000  0.39353301
   0.25000000  0.75000000  0.39353301
   0.50000000  0.00000000  0.44301111
   0.00000000  0.50000000  0.39353301
   0.00000000  0.00000000  0.36879395
   0.75000000  0.75000000  0.31931585
   0.50000000  0.50000000  0.31931585
   0.75000000  0.25000000  0.34405490
   0.50000000  0.00000000  0.34405490
   0.25000000  0.75000000  0.34405490
   0.00000000  0.50000000  0.34405490
   0.25000000  0.25000000  0.31931585
   0.00000000  0.00000000  0.31931585
   0.25000000  0.25000000  0.36879395
   0.75000000  0.25000000  0.44301111
   0.50000000  0.50000000  0.41827206
   0.75000000  0.75000000  0.41827206
   0.50000000  0.00000000  0.59144542
   0.25000000  0.75000000  0.59144542
   0.00000000  0.50000000  0.59144542
   0.25000000  0.25000000  0.56670637
   0.00000000  0.00000000  0.56670637
   0.75000000  0.75000000  0.51722827
   0.50000000  0.50000000  0.51722827
   0.75000000  0.25000000  0.54196732
   0.50000000  0.00000000  0.54196732
   0.25000000  0.75000000  0.54196732
   0.00000000  0.50000000  0.54196732
   0.25000000  0.25000000  0.51722827
   0.00000000  0.00000000  0.51722827
   0.50000000  0.50000000  0.66566258
   0.50000000  0.50000000  0.46775016
   0.75000000  0.25000000  0.49248921
   0.50000000  0.00000000  0.49248921
   0.25000000  0.75000000  0.49248921
   0.00000000  0.50000000  0.49248921
   0.25000000  0.25000000  0.46775016
   0.00000000  0.00000000  0.46775016
   0.50000000  0.50000000  0.56670637
   0.75000000  0.75000000  0.66566258
 
 position of ions in cartesian coordinates  (Angst):
 -27.22781789-18.91932062 47.93859130
 -16.52525299 -6.42491578 35.71545760
 -17.31009222 -7.60346240 32.22313369
 -16.52525299-10.84941632 33.96929565
 -17.31009222-12.02796294 30.47697174
  -9.00493913 -4.35750848 30.47697174
  -9.78977836 -5.53605510 26.98464782
 -25.24427275-17.54104908 44.44626738
 -24.45943353-16.36250246 47.93859130
 -21.27718249-10.36000547 39.20778152
 -10.98848427-10.16028056 32.22313369
 -11.77332349-11.33882718 28.73080978
 -14.54170786 -5.04664425 32.22313369
 -15.32654709 -6.22519087 28.73080978
 -22.47588839-14.98423093 44.44626738
 -14.54170786 -9.47114479 30.47697174
 -15.32654709-10.64969141 26.98464782
 -25.24427275-13.11654854 46.19242934
 -16.93911967 -9.87059462 44.44626738
 -17.72395890-11.04914124 40.95394347
 -13.75686863-12.71709871 32.22313369
 -12.97202940-11.53855209 35.71545760
 -20.49234326-13.60595939 40.95394347
 -21.27718249-14.78450601 37.46161956
 -23.26072762-11.73827700 42.70010543
 -22.47588839-10.55973038 46.19242934
 -12.97202940 -7.11405155 37.46161956
 -13.75686863 -8.29259817 33.96929565
 -14.95557453-12.91682363 39.20778152
 -15.74041376-14.09537025 35.71545760
 -24.45943353-11.93800192 49.68475325
 -18.50879812 -7.80318732 39.20778152
 -19.70750403-16.85191332 42.70010543
 -18.92266480-15.67336669 46.19242934
 -18.50879812-12.22768786 37.46161956
 -19.29363735-13.40623448 33.96929565
 -10.98848427 -5.73578001 33.96929565
 -11.77332349 -6.91432663 30.47697174
 -17.72395890-15.47364178 39.20778152
 -16.93911967-14.29509516 42.70010543
 -19.29363735 -8.98173394 35.71545760
  -7.02139400 -2.97923694 26.98464782
 -20.49234326 -9.18145885 42.70010543
  -5.03784886 -1.60096541 23.49232391
 -21.69104916-13.80568431 47.93859130
  -7.80623323 -4.15778356 23.49232391
  -7.02139400 -7.40373749 25.23848587
 -23.67459430-19.60845638 49.68475325
 -13.34300195 -9.27141988 23.49232391
 -19.70750403-12.42741277 44.44626738
 -18.92266480-11.24886615 47.93859130
 -12.55816272 -8.09287325 26.98464782
 -10.57461759 -2.29010118 25.23848587
 -14.95557453 -8.49232308 40.95394347
 -21.69104916-18.23018485 46.19242934
 -13.34300195 -4.84691933 25.23848587
 -12.55816272 -3.66837271 28.73080978
 -27.22781789-14.49482007 49.68475325
 -20.90620993-17.05163823 49.68475325
 -10.57461759 -6.71460172 23.49232391
 -15.74041376 -9.67086970 37.46161956
 -23.26072762-16.16277755 40.95394347
  -9.00493913 -8.78200902 28.73080978
  -9.78977836 -9.96055564 25.23848587
 -14.26717299 -8.64718449 34.86776179
 -21.78748685-15.13909234 38.36008570
 -19.01910249-12.58227418 38.36008570
 -19.80394172-13.76082080 34.86776179
 -21.00264762-13.96054572 41.85240961
 -24.18489866-19.96304271 50.58321939
 -21.00264762 -9.53604518 43.59857157
 -19.43296917-16.02795302 47.09089548
 -11.49878863 -6.09036634 34.86776179
 -21.78748685-10.71459180 40.10624765
 -20.21780839-17.20649964 43.59857157
 -27.73812225-19.27390694 48.83705743
 -19.80394172 -9.33632026 36.61392374
 -20.21780839-12.78199910 45.34473352
 -11.08492195 -7.06918805 24.39079005
 -19.01910249 -8.15777364 40.10624765
 -23.77103199-16.51736387 41.85240961
 -22.98619276-15.33881725 45.34473352
 -27.73812225-14.84940640 50.58321939
 -16.25071813-14.44995657 36.61392374
 -19.43296917-11.60345248 48.83705743
 -13.48233376 -7.46863787 38.36008570
 -15.46587890-13.27140995 40.10624765
 -22.98619276-10.91431671 47.09089548
 -23.77103199-12.09286333 43.59857157
 -11.08492195 -2.64468750 26.13695201
 -12.28362786 -7.26891296 31.37543787
 -25.75457712-13.47113486 47.09089548
 -16.25071813-10.02545603 38.36008570
 -13.85330632 -5.20150566 26.13695201
 -13.06846709 -4.02295904 29.62927592
 -25.75457712-17.89563541 45.34473352
 -24.96973789-16.71708879 48.83705743
 -15.05201222 -5.40123057 33.12159983
 -15.83685145 -6.57977719 29.62927592
 -12.28362786-11.69341350 29.62927592
 -17.44942403-14.64968149 43.59857157
 -15.83685145-11.00427774 27.88311396
 -10.30008273-10.31514197 26.13695201
  -9.51524350 -9.13659535 29.62927592
 -24.96973789-12.29258824 50.58321939
  -7.53169836 -3.33382327 27.88311396
  -8.31653759 -4.51236989 24.39079005
 -15.05201222 -9.82573111 31.37543787
 -13.06846709 -8.44745958 27.88311396
 -10.30008273 -5.89064142 27.88311396
  -9.51524350 -4.71209480 31.37543787
 -13.48233376-11.89313842 36.61392374
 -14.26717299-13.07168504 33.12159983
 -22.20135353-14.16027063 48.83705743
  -5.54815323 -1.95555174 24.39079005
 -21.41651430-17.40622455 50.58321939
 -17.03555736 -6.77950211 36.61392374
 -17.82039658 -7.95804873 33.12159983
 -22.20135353-18.58477118 47.09089548
 -18.23426326-11.40372756 41.85240961
 -17.44942403-10.22518094 45.34473352
 -17.03555736-11.20400265 34.86776179
 -17.82039658-12.38254927 31.37543787
 -13.85330632 -9.62600620 24.39079005
 -15.46587890 -8.84690941 41.85240961
 -18.23426326-15.82822811 40.10624765
  -7.53169836 -7.75832381 26.13695201
 -11.49878863-10.51486688 33.12159983
 -19.16566742-12.05091618 43.49228407
 -21.93405178-14.60773434 43.49228407
 -24.70243614-12.74005195 45.23844603
 -21.93405178-10.18323379 45.23844603
 -21.14921255-17.85368826 45.23844603
 -18.38082819-15.29687010 45.23844603
 -16.39728305 -9.49409803 43.49228407
 -26.68598127-18.54282403 46.98460798
 -23.91759691-15.98600587 46.98460798
 -26.68598127-14.11832348 48.73076994
 -23.91759691-11.56150533 48.73076994
 -23.13275768-19.23195979 48.73076994
 -20.36437332-16.67514164 48.73076994
 -24.70243614-17.16455249 43.49228407
 -14.41373792 -8.11582649 39.99996016
 -10.44664765 -5.35928342 33.01531233
 -16.39728305-13.91859857 41.74612211
 -13.99987124 -4.67014766 31.26915038
 -16.76825561 -7.22696581 31.26915038
 -13.99987124 -9.09464820 29.52298842
 -16.76825561-11.65146635 29.52298842
  -6.47955738 -2.60274035 26.03066451
  -9.24794175 -5.15955851 26.03066451
  -8.46310252 -8.40551243 27.77682647
 -11.23148688-10.96233059 27.77682647
 -12.01632611 -3.29187612 27.77682647
 -13.21503201-12.34060212 31.26915038
 -14.78471047 -5.84869428 27.77682647
 -14.78471047-10.27319482 26.03066451
  -4.49601225 -1.22446882 22.53834060
  -7.26439661 -3.78128697 22.53834060
  -6.47955738 -7.02724090 24.28450255
  -9.24794175 -9.58405905 24.28450255
 -10.03278098 -1.91360459 24.28450255
 -12.80116534 -4.47042274 24.28450255
 -10.03278098 -6.33810513 22.53834060
 -12.80116534 -8.89492328 22.53834060
 -12.01632611 -7.71637666 26.03066451
 -10.44664765 -9.78378397 31.26915038
 -11.23148688 -6.53783004 29.52298842
  -8.46310252 -3.98101189 29.52298842
 -19.16566742-16.47541672 41.74612211
 -19.95050664 -8.80496226 41.74612211
 -22.71889101-11.36178041 41.74612211
 -19.95050664-13.22946280 39.99996016
 -22.71889101-15.78628096 39.99996016
 -12.43019279 -6.73755496 36.50763625
 -15.19857715 -9.29437311 36.50763625
 -14.41373792-12.54032703 38.25379820
 -17.18212228-15.09714519 38.25379820
 -17.96696151 -7.42669072 38.25379820
 -20.73534587 -9.98350888 38.25379820
 -17.96696151-11.85119127 36.50763625
 -20.73534587-14.40800942 36.50763625
 -21.14921255-13.42918772 46.98460798
 -13.21503201 -7.91610158 33.01531233
 -12.43019279-11.16205550 34.76147429
 -15.19857715-13.71887366 34.76147429
 -15.98341638 -6.04841919 34.76147429
 -18.75180074 -8.60523734 34.76147429
 -15.98341638-10.47291973 33.01531233
 -18.75180074-13.02973789 33.01531233
 -17.18212228-10.67264465 39.99996016
 -18.38082819-10.87236956 46.98460798
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  402467
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  402416
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  402262
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  402348
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  402393
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  402487
 k-point   7 :  -0.4000 0.2000 0.0000  plane waves:  402320
 k-point   8 :  -0.2000 0.2000 0.0000  plane waves:  402261
 k-point   9 :   0.0000 0.4000 0.0000  plane waves:  402236
 k-point  10 :   0.2000 0.4000 0.0000  plane waves:  402178
 k-point  11 :   0.4000 0.4000 0.0000  plane waves:  402273
 k-point  12 :  -0.4000 0.4000 0.0000  plane waves:  402207
 k-point  13 :  -0.2000 0.4000 0.0000  plane waves:  402172

 maximum and minimum number of plane-waves per node :     50405    50204

 maximum number of plane-waves:    402487
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   25   IZMAX=  209
   IXMIN=  -22   IYMIN=  -25   IZMIN= -209


 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  1699017. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     280048. kBytes
   fftplans  :     103727. kBytes
   grid      :     183036. kBytes
   one-center:         73. kBytes
   wavefun   :    1102133. kBytes
 
     INWAV:  cpu time    130.7513: real time    132.2961
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 51   NGZ =419
  (NGX  =180   NGY  =216   NGZ  =***)
  gives a total of 961605 points

 initial charge density was supplied:
 number of electron     639.9999988 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges           705 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.095
 Maximum number of real-space cells 6x 5x 1
 Maximum number of reciprocal cells 2x 2x11

    FEWALD:  cpu time      0.0719: real time      0.0723


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




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


    POTLOK:  cpu time      0.8365: real time      0.8419
    SETDIJ:  cpu time      0.0115: real time      0.0128
     EDDAV:  cpu time    258.5294: real time    261.6105
 BZINTS: Fermi energy:   -4.416118;  640.000000 electrons
         Band energy:-0.776296E+04;  BLOECHL correction:   -0.006251
       DOS:  cpu time      0.0724: real time      0.0729
    CHARGE:  cpu time      8.5183: real time      8.5771
    MIXING:  cpu time      0.0382: real time      0.0391
    --------------------------------------------
      LOOP:  cpu time    268.0064: real time    271.1542

 eigenvalue-minimisations  : 12592
 total energy-change (2. order) :-0.1265769E+04  (-0.8486602E-05)
 number of electron     639.9999988 magnetization 
 augmentation part       18.8081711 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.104267      1.462155     -3.704872 electrons x Angstroem
 Tr[quadrupol]    -11308.902241

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.370323 eV
 added-field ion interaction         87.944613 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13412E+00    rms(broyden)= 0.13412E+00
  rms(prec ) = 0.16325E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       365.48815554
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863536.03685021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.33237935
  PAW double counting   =     57642.54367760   -57775.45723183
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7762.95847884
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.76873817 eV

  energy without entropy =    -1265.76873817  energy(sigma->0) =    -1265.76873817


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




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


    POTLOK:  cpu time      0.8373: real time      0.8422
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    307.8677: real time    310.3981
 BZINTS: Fermi energy:   -4.186795;  640.000000 electrons
         Band energy:-0.775814E+04;  BLOECHL correction:   -0.006521
       DOS:  cpu time      0.0723: real time      0.0726
    CHARGE:  cpu time      8.8011: real time      8.8776
    MIXING:  cpu time      0.0374: real time      0.0378
    --------------------------------------------
      LOOP:  cpu time    317.6247: real time    320.2372

 eigenvalue-minimisations  : 15976
 total energy-change (2. order) :-0.1878165E+01  (-0.8412659E-01)
 number of electron     639.9999988 magnetization 
 augmentation part       18.4691351 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.197488      1.526930     -3.869002 electrons x Angstroem
 Tr[quadrupol]    -11309.799941

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.403861 eV
 added-field ion interaction         91.840651 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15521E+01    rms(broyden)= 0.15521E+01
  rms(prec ) = 0.20539E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0680
  0.0680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       369.35065578
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863546.95922346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.72964198
  PAW double counting   =     57666.92907916   -57799.87298704
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7758.14367947
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1267.64690284 eV

  energy without entropy =    -1267.64690284  energy(sigma->0) =    -1267.64690284


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




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


    POTLOK:  cpu time      0.8414: real time      0.8459
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time    296.3933: real time    298.7948
 BZINTS: Fermi energy:   -4.424128;  640.000000 electrons
         Band energy:-0.775910E+04;  BLOECHL correction:   -0.004573
       DOS:  cpu time      0.0709: real time      0.0714
    CHARGE:  cpu time      8.8549: real time      8.9165
    MIXING:  cpu time      0.0383: real time      0.0386
    --------------------------------------------
      LOOP:  cpu time    306.2059: real time    308.6744

 eigenvalue-minimisations  : 15316
 total energy-change (2. order) : 0.1868216E+01  (-0.2593633E+00)
 number of electron     639.9999988 magnetization 
 augmentation part       18.8084528 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.109786      1.465991     -3.714590 electrons x Angstroem
 Tr[quadrupol]    -11309.187384

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.372268 eV
 added-field ion interaction         88.175294 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21793E+00    rms(broyden)= 0.21791E+00
  rms(prec ) = 0.24168E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1496
  0.2393  0.0599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       365.71689203
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863540.21629919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.42571773
  PAW double counting   =     57648.18055615   -57781.10450678
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7759.10065671
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.77868654 eV

  energy without entropy =    -1265.77868654  energy(sigma->0) =    -1265.77868654


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




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


    POTLOK:  cpu time      0.8302: real time      0.8347
    SETDIJ:  cpu time      0.0073: real time      0.0074
     EDDAV:  cpu time    271.9102: real time    274.1735
 BZINTS: Fermi energy:   -4.393589;  640.000000 electrons
         Band energy:-0.775909E+04;  BLOECHL correction:   -0.004535
       DOS:  cpu time      0.0628: real time      0.0633
    CHARGE:  cpu time      8.8704: real time      8.9248
    MIXING:  cpu time      0.0374: real time      0.0376
    --------------------------------------------
      LOOP:  cpu time    281.7182: real time    284.0414

 eigenvalue-minimisations  : 13628
 total energy-change (2. order) : 0.1910059E-01  (-0.1638940E-01)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7911231 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.113418      1.468514     -3.720984 electrons x Angstroem
 Tr[quadrupol]    -11309.171649

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.373551 eV
 added-field ion interaction         88.327056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14226E+00    rms(broyden)= 0.14226E+00
  rms(prec ) = 0.15344E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7120
  1.9290  0.1459  0.0613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       365.86737094
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863540.38016130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.44573259
  PAW double counting   =     57649.28604278   -57782.21135612
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7759.08682506
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.75958595 eV

  energy without entropy =    -1265.75958595  energy(sigma->0) =    -1265.75958595


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




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


    POTLOK:  cpu time      0.8231: real time      0.8280
    SETDIJ:  cpu time      0.0095: real time      0.0096
     EDDAV:  cpu time    263.7928: real time    265.9534
 BZINTS: Fermi energy:   -4.406424;  640.000000 electrons
         Band energy:-0.775765E+04;  BLOECHL correction:   -0.004317
       DOS:  cpu time      0.0708: real time      0.0711
    CHARGE:  cpu time      8.8394: real time      8.9016
    MIXING:  cpu time      0.0374: real time      0.0377
    --------------------------------------------
      LOOP:  cpu time    273.5731: real time    275.8014

 eigenvalue-minimisations  : 13160
 total energy-change (2. order) : 0.2784449E-02  (-0.8572029E-03)
 number of electron     639.9999988 magnetization 
 augmentation part       18.8003696 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.114386      1.469186     -3.722688 electrons x Angstroem
 Tr[quadrupol]    -11309.334604

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.373893 eV
 added-field ion interaction         88.367516 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10868E+00    rms(broyden)= 0.10867E+00
  rms(prec ) = 0.13581E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5930
  1.4826  0.6759  0.0610  0.1525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       365.90748892
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863541.85060917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.43999953
  PAW double counting   =     57650.17049820   -57783.09177133
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7757.65201787
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.75680150 eV

  energy without entropy =    -1265.75680150  energy(sigma->0) =    -1265.75680150


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




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


    POTLOK:  cpu time      0.8255: real time      0.8307
    SETDIJ:  cpu time      0.0078: real time      0.0079
     EDDAV:  cpu time    292.5004: real time    294.9178
 BZINTS: Fermi energy:   -4.398200;  640.000000 electrons
         Band energy:-0.775601E+04;  BLOECHL correction:   -0.002779
       DOS:  cpu time      0.0735: real time      0.0739
    CHARGE:  cpu time      8.8503: real time      8.9037
    MIXING:  cpu time      0.0373: real time      0.0375
    --------------------------------------------
      LOOP:  cpu time    302.2949: real time    304.7714

 eigenvalue-minimisations  : 15064
 total energy-change (2. order) : 0.1655207E-01  (-0.8558142E-03)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7892838 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.120875      1.473696     -3.734114 electrons x Angstroem
 Tr[quadrupol]    -11309.495260

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.376192 eV
 added-field ion interaction         88.638736 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82355E-01    rms(broyden)= 0.82355E-01
  rms(prec ) = 0.10047E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5154
  1.3731  0.6752  0.0610  0.1497  0.3181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.17640967
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863543.78553388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.47690589
  PAW double counting   =     57651.94635255   -57784.86898329
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7756.00501060
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.74024943 eV

  energy without entropy =    -1265.74024943  energy(sigma->0) =    -1265.74024943


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




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


    POTLOK:  cpu time      0.8255: real time      0.8305
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    241.9504: real time    243.9282
 BZINTS: Fermi energy:   -4.396377;  640.000000 electrons
         Band energy:-0.775575E+04;  BLOECHL correction:   -0.002682
       DOS:  cpu time      0.0736: real time      0.0740
    CHARGE:  cpu time      9.0493: real time      9.5897
    MIXING:  cpu time      0.0381: real time      0.0383
    --------------------------------------------
      LOOP:  cpu time    251.9459: real time    254.4697

 eigenvalue-minimisations  : 11960
 total energy-change (2. order) : 0.3678331E-02  (-0.5617112E-04)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7834096 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.122739      1.474991     -3.737395 electrons x Angstroem
 Tr[quadrupol]    -11309.546516

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.376853 eV
 added-field ion interaction         88.716629 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58219E-01    rms(broyden)= 0.58219E-01
  rms(prec ) = 0.70172E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4441
  1.2446  0.7250  0.0610  0.1520  0.2411  0.2411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.25364166
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863544.10858525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.47303032
  PAW double counting   =     57651.70884339   -57784.62923783
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7755.75387360
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.73657110 eV

  energy without entropy =    -1265.73657110  energy(sigma->0) =    -1265.73657110


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




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


    POTLOK:  cpu time      0.8279: real time      0.8323
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time    247.1891: real time    249.3109
 BZINTS: Fermi energy:   -4.396811;  640.000000 electrons
         Band energy:-0.775593E+04;  BLOECHL correction:   -0.002789
       DOS:  cpu time      0.0691: real time      0.0694
    CHARGE:  cpu time      8.8543: real time      8.9246
    MIXING:  cpu time      0.0378: real time      0.0381
    --------------------------------------------
      LOOP:  cpu time    256.9897: real time    259.1868

 eigenvalue-minimisations  : 12176
 total energy-change (2. order) :-0.2683721E-03  (-0.2691665E-03)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7844213 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.122424      1.474772     -3.736841 electrons x Angstroem
 Tr[quadrupol]    -11309.534471

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.376742 eV
 added-field ion interaction         88.703479 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66094E-01    rms(broyden)= 0.66094E-01
  rms(prec ) = 0.77698E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4415
  0.8809  0.8809  0.5368  0.5368  0.1511  0.0610  0.0426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.24060377
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863543.91621889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.46887853
  PAW double counting   =     57651.44360168   -57784.36358334
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7755.92973144
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.73683947 eV

  energy without entropy =    -1265.73683947  energy(sigma->0) =    -1265.73683947


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




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


    POTLOK:  cpu time      0.8248: real time      0.8298
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time    235.7735: real time    237.7683
 BZINTS: Fermi energy:   -4.399923;  640.000000 electrons
         Band energy:-0.775640E+04;  BLOECHL correction:   -0.002878
       DOS:  cpu time      0.0633: real time      0.0636
    CHARGE:  cpu time      8.5626: real time      8.6158
    MIXING:  cpu time      0.0377: real time      0.0379
    --------------------------------------------
      LOOP:  cpu time    245.2693: real time    247.3229

 eigenvalue-minimisations  : 11480
 total energy-change (2. order) : 0.9508990E-04  (-0.1675680E-03)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7881620 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.121492      1.474124     -3.735199 electrons x Angstroem
 Tr[quadrupol]    -11309.500125

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.376411 eV
 added-field ion interaction         88.664506 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77071E-01    rms(broyden)= 0.77071E-01
  rms(prec ) = 0.93003E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4421
  0.8865  0.8865  0.6854  0.6854  0.0610  0.1526  0.1374  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.20196129
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863543.39986737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.45835749
  PAW double counting   =     57650.82190808   -57783.74110718
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7756.39760691
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.73674438 eV

  energy without entropy =    -1265.73674438  energy(sigma->0) =    -1265.73674438


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




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


    POTLOK:  cpu time      0.8250: real time      0.8295
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time    226.3599: real time    228.4064
 BZINTS: Fermi energy:   -4.400620;  640.000000 electrons
         Band energy:-0.775651E+04;  BLOECHL correction:   -0.002935
       DOS:  cpu time      0.0730: real time      0.0734
    CHARGE:  cpu time      8.8317: real time      8.9049
    MIXING:  cpu time      0.0365: real time      0.0367
    --------------------------------------------
      LOOP:  cpu time    236.1335: real time    238.2584

 eigenvalue-minimisations  : 10872
 total energy-change (2. order) : 0.6423194E-03  (-0.1302753E-04)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7880828 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.121583      1.474187     -3.735360 electrons x Angstroem
 Tr[quadrupol]    -11309.501803

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.376443 eV
 added-field ion interaction         88.668312 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76927E-01    rms(broyden)= 0.76927E-01
  rms(prec ) = 0.92502E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5915
  1.5874  1.1724  1.1724  0.6988  0.3268  0.1508  0.0610  0.1120  0.0420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.20573457
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863543.28752358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.45311215
  PAW double counting   =     57650.55053258   -57783.46898169
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7756.50858631
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.73610206 eV

  energy without entropy =    -1265.73610206  energy(sigma->0) =    -1265.73610206


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




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


    POTLOK:  cpu time      0.8339: real time      0.8415
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    245.8377: real time    248.3785
 BZINTS: Fermi energy:   -4.399986;  640.000000 electrons
         Band energy:-0.775649E+04;  BLOECHL correction:   -0.002696
       DOS:  cpu time      0.0723: real time      0.0728
    CHARGE:  cpu time      8.8358: real time      8.8901
    MIXING:  cpu time      0.0361: real time      0.0364
    --------------------------------------------
      LOOP:  cpu time    255.6229: real time    258.2265

 eigenvalue-minimisations  : 12204
 total energy-change (2. order) : 0.3651839E-02  (-0.7082312E-04)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7836888 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.123620      1.475603     -3.738947 electrons x Angstroem
 Tr[quadrupol]    -11309.566222

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.377166 eV
 added-field ion interaction         88.753465 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60365E-01    rms(broyden)= 0.60365E-01
  rms(prec ) = 0.71618E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5645
  1.6952  1.2506  1.2506  0.6882  0.3386  0.1508  0.0610  0.1187  0.0420  0.0497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.29016484
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863543.37733514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.43601717
  PAW double counting   =     57649.70729846   -57782.62221624
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7756.48598953
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.73245023 eV

  energy without entropy =    -1265.73245023  energy(sigma->0) =    -1265.73245023


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




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


    POTLOK:  cpu time      0.8275: real time      0.8319
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time    241.3206: real time    243.7665
 BZINTS: Fermi energy:   -4.400050;  640.000000 electrons
         Band energy:-0.775651E+04;  BLOECHL correction:   -0.002579
       DOS:  cpu time      0.0722: real time      0.0726
    CHARGE:  cpu time      8.6040: real time      8.6660
    MIXING:  cpu time      0.0361: real time      0.0364
    --------------------------------------------
      LOOP:  cpu time    250.8680: real time    253.3811

 eigenvalue-minimisations  : 11760
 total energy-change (2. order) : 0.7944249E-03  (-0.3466076E-03)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7827311 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.124089      1.475929     -3.739772 electrons x Angstroem
 Tr[quadrupol]    -11309.579781

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.377333 eV
 added-field ion interaction         88.773059 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56738E-01    rms(broyden)= 0.56738E-01
  rms(prec ) = 0.66840E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5791
  1.6271  1.4949  1.4949  0.6809  0.3404  0.3404  0.1508  0.0610  0.1053  0.0420
  0.0320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.30959186
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863543.37061520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.43127158
  PAW double counting   =     57649.43562368   -57782.34960599
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7756.50753196
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.73165580 eV

  energy without entropy =    -1265.73165580  energy(sigma->0) =    -1265.73165580


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




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


    POTLOK:  cpu time      0.8269: real time      0.8339
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    239.3246: real time    241.4472
 BZINTS: Fermi energy:   -4.400662;  640.000000 electrons
         Band energy:-0.775687E+04;  BLOECHL correction:   -0.002287
       DOS:  cpu time      0.0740: real time      0.0744
    CHARGE:  cpu time      8.8520: real time      8.9068
    MIXING:  cpu time      0.0340: real time      0.0341
    --------------------------------------------
      LOOP:  cpu time    249.1205: real time    251.3055

 eigenvalue-minimisations  : 11600
 total energy-change (2. order) : 0.2360391E-02  (-0.1206673E-03)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7808722 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.125540      1.476937     -3.742327 electrons x Angstroem
 Tr[quadrupol]    -11309.611288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.377849 eV
 added-field ion interaction         88.833695 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45271E-01    rms(broyden)= 0.45271E-01
  rms(prec ) = 0.54314E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5749
  1.7178  1.5590  1.5590  0.6845  0.3328  0.3284  0.3284  0.1508  0.0610  0.1030
  0.0420  0.0324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.36971257
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863543.04728267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.40674914
  PAW double counting   =     57647.86687411   -57780.77661804
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7756.86834073
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72929541 eV

  energy without entropy =    -1265.72929541  energy(sigma->0) =    -1265.72929541


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




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


    POTLOK:  cpu time      0.8270: real time      0.8316
    SETDIJ:  cpu time      0.0082: real time      0.0083
     EDDAV:  cpu time    246.4614: real time    248.4808
 BZINTS: Fermi energy:   -4.399980;  640.000000 electrons
         Band energy:-0.775697E+04;  BLOECHL correction:   -0.002200
       DOS:  cpu time      0.0721: real time      0.0727
    CHARGE:  cpu time      8.6446: real time      8.6962
    MIXING:  cpu time      0.0351: real time      0.0352
    --------------------------------------------
      LOOP:  cpu time    256.0485: real time    258.1248

 eigenvalue-minimisations  : 12160
 total energy-change (2. order) : 0.9421693E-03  (-0.4763438E-04)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7804293 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.126555      1.477642     -3.744114 electrons x Angstroem
 Tr[quadrupol]    -11309.635290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378210 eV
 added-field ion interaction         88.876120 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40204E-01    rms(broyden)= 0.40204E-01
  rms(prec ) = 0.48538E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5687
  1.6014  1.5661  1.5661  0.7093  0.4824  0.4824  0.2983  0.2983  0.1508  0.0610
  0.1027  0.0420  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.41177624
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863542.98112544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.39613075
  PAW double counting   =     57647.13864069   -57780.04596579
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7756.96741991
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72835324 eV

  energy without entropy =    -1265.72835324  energy(sigma->0) =    -1265.72835324


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




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


    POTLOK:  cpu time      0.8269: real time      0.8315
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time    228.2166: real time    230.1138
 BZINTS: Fermi energy:   -4.398264;  640.000000 electrons
         Band energy:-0.775697E+04;  BLOECHL correction:   -0.002147
       DOS:  cpu time      0.0688: real time      0.0691
    CHARGE:  cpu time      8.5409: real time      8.5964
    MIXING:  cpu time      0.0368: real time      0.0371
    --------------------------------------------
      LOOP:  cpu time    237.6980: real time    239.6559

 eigenvalue-minimisations  : 10972
 total energy-change (2. order) : 0.4839308E-03  (-0.4549426E-05)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7793438 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127373      1.478211     -3.745554 electrons x Angstroem
 Tr[quadrupol]    -11309.648778

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378501 eV
 added-field ion interaction         88.910305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35525E-01    rms(broyden)= 0.35525E-01
  rms(prec ) = 0.43102E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5627
  1.5737  1.5737  1.4258  0.7422  0.6262  0.6262  0.3260  0.3260  0.2691  0.1508
  0.0610  0.1027  0.0420  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.44567090
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863543.00838633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.39298830
  PAW double counting   =     57646.63215312   -57779.53837619
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7756.97152932
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72786931 eV

  energy without entropy =    -1265.72786931  energy(sigma->0) =    -1265.72786931


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




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


    POTLOK:  cpu time      0.8315: real time      0.8362
    SETDIJ:  cpu time      0.0079: real time      0.0080
     EDDAV:  cpu time    219.5644: real time    221.4764
 BZINTS: Fermi energy:   -4.397529;  640.000000 electrons
         Band energy:-0.775702E+04;  BLOECHL correction:   -0.002111
       DOS:  cpu time      0.0751: real time      0.0755
    CHARGE:  cpu time      8.7334: real time      8.7884
    MIXING:  cpu time      0.0395: real time      0.0397
    --------------------------------------------
      LOOP:  cpu time    229.2518: real time    231.2241

 eigenvalue-minimisations  : 10376
 total energy-change (2. order) : 0.1683024E-03  (-0.2040132E-04)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7785708 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127710      1.478445     -3.746148 electrons x Angstroem
 Tr[quadrupol]    -11309.649580

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378621 eV
 added-field ion interaction         88.924403 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31862E-01    rms(broyden)= 0.31862E-01
  rms(prec ) = 0.38888E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5266
  1.5751  1.5751  1.4210  0.7429  0.6250  0.6250  0.3264  0.3264  0.2684  0.1508
  0.0610  0.1027  0.0420  0.0323  0.0250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.45964817
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863542.96834960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.39115450
  PAW double counting   =     57646.34885812   -57779.25469246
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7757.02392995
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72770101 eV

  energy without entropy =    -1265.72770101  energy(sigma->0) =    -1265.72770101


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




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


    POTLOK:  cpu time      0.8211: real time      0.8258
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time    215.2699: real time    217.1007
 BZINTS: Fermi energy:   -4.397641;  640.000000 electrons
         Band energy:-0.775706E+04;  BLOECHL correction:   -0.002109
       DOS:  cpu time      0.0751: real time      0.0755
    CHARGE:  cpu time      8.8113: real time      8.8671
    MIXING:  cpu time      0.0396: real time      0.0398
    --------------------------------------------
      LOOP:  cpu time    225.0285: real time    226.9205

 eigenvalue-minimisations  : 10068
 total energy-change (2. order) : 0.1333444E-04  (-0.4258339E-06)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7786329 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127697      1.478436     -3.746124 electrons x Angstroem
 Tr[quadrupol]    -11309.647754

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378616 eV
 added-field ion interaction         88.923823 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31786E-01    rms(broyden)= 0.31786E-01
  rms(prec ) = 0.38882E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5782
  1.5808  1.5808  1.4970  0.7904  0.7904  0.7276  0.5029  0.5029  0.3106  0.3106
  0.2687  0.1508  0.0610  0.1027  0.0420  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.45907382
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863542.93444364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.39038377
  PAW double counting   =     57646.29646458   -57779.20222327
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7757.05655314
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72768767 eV

  energy without entropy =    -1265.72768767  energy(sigma->0) =    -1265.72768767


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




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


    POTLOK:  cpu time      0.8332: real time      0.8396
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time    213.1161: real time    214.8787
 BZINTS: Fermi energy:   -4.397372;  640.000000 electrons
         Band energy:-0.775725E+04;  BLOECHL correction:   -0.002087
       DOS:  cpu time      0.0728: real time      0.0731
    CHARGE:  cpu time      8.7988: real time      8.8515
    MIXING:  cpu time      0.0397: real time      0.0400
    --------------------------------------------
      LOOP:  cpu time    222.8694: real time    224.6918

 eigenvalue-minimisations  :  9992
 total energy-change (2. order) : 0.2383942E-03  (-0.6975061E-05)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7775057 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.128049      1.478680     -3.746744 electrons x Angstroem
 Tr[quadrupol]    -11309.642591

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378741 eV
 added-field ion interaction         88.938539 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26892E-01    rms(broyden)= 0.26892E-01
  rms(prec ) = 0.33088E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6326
  1.8354  1.8354  1.2991  1.1743  1.1743  0.7548  0.5265  0.5265  0.3325  0.3325
  0.2869  0.2869  0.1508  0.0610  0.1027  0.0420  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.47366444
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863542.75039356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.38546466
  PAW double counting   =     57645.83960033   -57778.74462030
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7757.25077507
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72744928 eV

  energy without entropy =    -1265.72744928  energy(sigma->0) =    -1265.72744928


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




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


    POTLOK:  cpu time      0.8251: real time      0.8297
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time    220.5048: real time    222.3826
 BZINTS: Fermi energy:   -4.398004;  640.000000 electrons
         Band energy:-0.775779E+04;  BLOECHL correction:   -0.001997
       DOS:  cpu time      0.0743: real time      0.0746
    CHARGE:  cpu time      8.5416: real time      8.5992
    MIXING:  cpu time      0.0391: real time      0.0393
    --------------------------------------------
      LOOP:  cpu time    229.9944: real time    231.9350

 eigenvalue-minimisations  : 10436
 total energy-change (2. order) : 0.8770614E-04  (-0.1968104E-04)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7776525 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127939      1.478604     -3.746551 electrons x Angstroem
 Tr[quadrupol]    -11309.602733

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378702 eV
 added-field ion interaction         88.933974 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28393E-01    rms(broyden)= 0.28393E-01
  rms(prec ) = 0.34235E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6824
  2.0897  2.0897  1.5116  1.2826  1.2826  0.5584  0.5584  0.6418  0.4718  0.4718
  0.3307  0.3307  0.1508  0.2744  0.0610  0.1027  0.0420  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.46913785
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863542.19754019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.37729971
  PAW double counting   =     57645.11389987   -57778.01849223
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7757.79127680
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72736157 eV

  energy without entropy =    -1265.72736157  energy(sigma->0) =    -1265.72736157


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




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


    POTLOK:  cpu time      0.8245: real time      0.8295
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time    226.7642: real time    228.6415
 BZINTS: Fermi energy:   -4.397701;  640.000000 electrons
         Band energy:-0.775832E+04;  BLOECHL correction:   -0.001947
       DOS:  cpu time      0.0738: real time      0.0742
    CHARGE:  cpu time      8.5285: real time      8.5796
    MIXING:  cpu time      0.0402: real time      0.0405
    --------------------------------------------
      LOOP:  cpu time    236.2435: real time    238.1777

 eigenvalue-minimisations  : 10768
 total energy-change (2. order) : 0.2711752E-03  (-0.6594865E-05)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7658807 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.128777      1.479186     -3.748026 electrons x Angstroem
 Tr[quadrupol]    -11309.583702

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.379000 eV
 added-field ion interaction         88.968982 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27134E-01    rms(broyden)= 0.27134E-01
  rms(prec ) = 0.29481E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6445
  1.8599  1.8599  1.7349  1.1296  1.1296  0.4810  0.5844  0.5844  0.5872  0.5872
  0.3586  0.3586  0.1508  0.3225  0.2779  0.0610  0.1027  0.0420  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.50384817
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863541.69633562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.36664074
  PAW double counting   =     57644.15826589   -57777.06144373
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7758.31767606
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72709040 eV

  energy without entropy =    -1265.72709040  energy(sigma->0) =    -1265.72709040


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




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


    POTLOK:  cpu time      0.8281: real time      0.8327
    SETDIJ:  cpu time      0.0082: real time      0.0083
     EDDAV:  cpu time    237.5051: real time    239.5223
 BZINTS: Fermi energy:   -4.393534;  640.000000 electrons
         Band energy:-0.775785E+04;  BLOECHL correction:   -0.001777
       DOS:  cpu time      0.0684: real time      0.0688
    CHARGE:  cpu time      8.6235: real time      8.6755
    MIXING:  cpu time      0.0406: real time      0.0408
    --------------------------------------------
      LOOP:  cpu time    247.0740: real time    249.1484

 eigenvalue-minimisations  : 11528
 total energy-change (2. order) :-0.1199031E-02  (-0.7875524E-04)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7601452 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.130443      1.480344     -3.750960 electrons x Angstroem
 Tr[quadrupol]    -11309.633117

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.379594 eV
 added-field ion interaction         89.038627 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38557E-01    rms(broyden)= 0.38557E-01
  rms(prec ) = 0.45547E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6382
  1.9960  1.9960  1.8423  1.0496  1.0496  0.5831  0.5831  0.5991  0.5991  0.3929
  0.3929  0.3544  0.3544  0.1508  0.2972  0.2843  0.0610  0.1027  0.0420  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.57289947
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863542.23567753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.37307079
  PAW double counting   =     57644.40818856   -57777.31155940
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7757.85482152
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72828943 eV

  energy without entropy =    -1265.72828943  energy(sigma->0) =    -1265.72828943


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




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


    POTLOK:  cpu time      0.8306: real time      0.8352
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    215.5578: real time    217.3462
 BZINTS: Fermi energy:   -4.396435;  640.000000 electrons
         Band energy:-0.775839E+04;  BLOECHL correction:   -0.001834
       DOS:  cpu time      0.0734: real time      0.0738
    CHARGE:  cpu time      8.5437: real time      8.5953
    MIXING:  cpu time      0.0416: real time      0.0418
    --------------------------------------------
      LOOP:  cpu time    225.0542: real time    226.8995

 eigenvalue-minimisations  : 10024
 total energy-change (2. order) : 0.8026045E-03  (-0.6624623E-05)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7607086 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.129367      1.479596     -3.749064 electrons x Angstroem
 Tr[quadrupol]    -11309.582995

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.379210 eV
 added-field ion interaction         88.993630 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37335E-01    rms(broyden)= 0.37335E-01
  rms(prec ) = 0.44001E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6616
  2.1883  2.1883  1.7963  0.9983  0.9983  0.7656  0.7656  0.5900  0.5900  0.5831
  0.5831  0.3466  0.3466  0.3164  0.2795  0.0610  0.1508  0.1027  0.0420  0.1685
  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.52828585
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863541.64866427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.36687899
  PAW double counting   =     57644.02916888   -57776.93216742
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7758.39059906
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72748682 eV

  energy without entropy =    -1265.72748682  energy(sigma->0) =    -1265.72748682


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




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


    POTLOK:  cpu time      0.8299: real time      0.8344
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time    232.2569: real time    234.1814
 BZINTS: Fermi energy:   -4.400405;  640.000000 electrons
         Band energy:-0.775925E+04;  BLOECHL correction:   -0.001987
       DOS:  cpu time      0.0712: real time      0.0716
    CHARGE:  cpu time      8.8281: real time      8.8808
    MIXING:  cpu time      0.0431: real time      0.0434
    --------------------------------------------
      LOOP:  cpu time    242.0379: real time    244.0203

 eigenvalue-minimisations  : 11304
 total energy-change (2. order) : 0.6200046E-03  (-0.7546639E-05)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7770498 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127749      1.478472     -3.746215 electrons x Angstroem
 Tr[quadrupol]    -11309.506045

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378634 eV
 added-field ion interaction         88.926000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23871E-01    rms(broyden)= 0.23871E-01
  rms(prec ) = 0.28999E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6735
  2.1153  2.1153  1.5750  1.0550  1.0550  1.0159  1.0159  0.6278  0.6278  0.5522
  0.5522  0.5416  0.4396  0.3241  0.3241  0.1508  0.0610  0.2686  0.2217  0.1027
  0.0420  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.46123179
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863540.70697843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.35592082
  PAW double counting   =     57643.36040588   -57776.26256171
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7759.25449538
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72686682 eV

  energy without entropy =    -1265.72686682  energy(sigma->0) =    -1265.72686682


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




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


    POTLOK:  cpu time      0.8308: real time      0.8357
    SETDIJ:  cpu time      0.0656: real time      0.0661
     EDDAV:  cpu time    235.4787: real time    237.4656
 BZINTS: Fermi energy:   -4.398678;  640.000000 electrons
         Band energy:-0.775932E+04;  BLOECHL correction:   -0.001833
       DOS:  cpu time      0.0736: real time      0.0739
    CHARGE:  cpu time      8.8121: real time      8.8674
    MIXING:  cpu time      0.0445: real time      0.0447
    --------------------------------------------
      LOOP:  cpu time    245.3053: real time    247.3534

 eigenvalue-minimisations  : 11332
 total energy-change (2. order) :-0.1429570E-03  (-0.5787338E-05)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7612689 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.129128      1.479430     -3.748645 electrons x Angstroem
 Tr[quadrupol]    -11309.520083

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.379125 eV
 added-field ion interaction         88.983664 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32328E-01    rms(broyden)= 0.32328E-01
  rms(prec ) = 0.39583E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6766
  2.2946  2.2946  1.4871  1.2174  1.2174  0.9949  0.9949  0.6302  0.6302  0.5117
  0.5117  0.5136  0.5136  0.0610  0.3239  0.3239  0.1508  0.2737  0.2737  0.1027
  0.0420  0.1670  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.51840416
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863540.69873995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.35450143
  PAW double counting   =     57643.26530581   -57776.16672786
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7759.31936358
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72700978 eV

  energy without entropy =    -1265.72700978  energy(sigma->0) =    -1265.72700978


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




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


    POTLOK:  cpu time      0.8325: real time      0.8373
    SETDIJ:  cpu time      0.0084: real time      0.0085
     EDDAV:  cpu time    220.8331: real time    222.6610
 BZINTS: Fermi energy:   -4.400480;  640.000000 electrons
         Band energy:-0.775988E+04;  BLOECHL correction:   -0.001884
       DOS:  cpu time      0.0747: real time      0.0751
    CHARGE:  cpu time      8.8301: real time      8.8831
    MIXING:  cpu time      0.0439: real time      0.0441
    --------------------------------------------
      LOOP:  cpu time    230.6227: real time    232.5090

 eigenvalue-minimisations  : 10412
 total energy-change (2. order) : 0.3791329E-03  (-0.5623413E-05)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7627601 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.128471      1.478974     -3.747488 electrons x Angstroem
 Tr[quadrupol]    -11309.469462

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378891 eV
 added-field ion interaction         88.956196 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33540E-01    rms(broyden)= 0.33540E-01
  rms(prec ) = 0.38955E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7291
  2.6908  2.6908  1.5782  1.3923  1.3923  0.9918  0.9918  0.6199  0.6199  0.5870
  0.5870  0.4391  0.4391  0.4758  0.4758  0.3307  0.3307  0.2724  0.1508  0.0610
  0.1027  0.2041  0.0420  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.49117079
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863540.10352946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.34979037
  PAW double counting   =     57643.03491115   -57775.93605293
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7759.88253078
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72663064 eV

  energy without entropy =    -1265.72663064  energy(sigma->0) =    -1265.72663064


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




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


    POTLOK:  cpu time      0.8344: real time      0.8392
    SETDIJ:  cpu time      0.0082: real time      0.0083
     EDDAV:  cpu time    222.6617: real time    224.5944
 BZINTS: Fermi energy:   -4.401279;  640.000000 electrons
         Band energy:-0.776030E+04;  BLOECHL correction:   -0.001909
       DOS:  cpu time      0.0750: real time      0.0754
    CHARGE:  cpu time      8.8237: real time      8.8765
    MIXING:  cpu time      0.0438: real time      0.0440
    --------------------------------------------
      LOOP:  cpu time    232.4468: real time    234.4378

 eigenvalue-minimisations  : 10576
 total energy-change (2. order) : 0.1274679E-03  (-0.8079286E-05)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7663820 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.128310      1.478862     -3.747203 electrons x Angstroem
 Tr[quadrupol]    -11309.433752

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378834 eV
 added-field ion interaction         88.949454 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21001E-01    rms(broyden)= 0.21001E-01
  rms(prec ) = 0.23934E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7332
  2.8317  2.8317  1.4175  1.4175  1.3594  1.1046  1.1046  0.5897  0.5897  0.5205
  0.5205  0.6206  0.5276  0.5276  0.4071  0.4071  0.3447  0.3447  0.2726  0.1508
  0.0610  0.1027  0.2015  0.0420  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.48448607
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863539.67440776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.34733842
  PAW double counting   =     57642.97095499   -57775.87175283
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7760.30273228
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72650318 eV

  energy without entropy =    -1265.72650318  energy(sigma->0) =    -1265.72650318


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




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


    POTLOK:  cpu time      0.8337: real time      0.8387
    SETDIJ:  cpu time      0.0082: real time      0.0083
     EDDAV:  cpu time    210.9553: real time    212.6729
 BZINTS: Fermi energy:   -4.401574;  640.000000 electrons
         Band energy:-0.776062E+04;  BLOECHL correction:   -0.001887
       DOS:  cpu time      0.0718: real time      0.0722
    CHARGE:  cpu time      8.7758: real time      8.8461
    MIXING:  cpu time      0.0454: real time      0.0457
    --------------------------------------------
      LOOP:  cpu time    220.6903: real time    222.4838

 eigenvalue-minimisations  :  9728
 total energy-change (2. order) : 0.2202170E-04  (-0.5653680E-05)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7629853 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.128316      1.478866     -3.747215 electrons x Angstroem
 Tr[quadrupol]    -11309.406858

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378836 eV
 added-field ion interaction         88.949730 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29586E-01    rms(broyden)= 0.29586E-01
  rms(prec ) = 0.35587E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7684
  3.2522  3.2522  1.4482  1.4482  1.4290  1.0681  1.0681  0.7094  0.7094  0.6146
  0.6146  0.7045  0.5132  0.5132  0.3603  0.3603  0.3804  0.3339  0.3339  0.1508
  0.2724  0.0610  0.1027  0.2026  0.0420  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.48475975
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863539.35052260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.34523523
  PAW double counting   =     57642.87543902   -57775.77602739
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7760.62497539
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72648115 eV

  energy without entropy =    -1265.72648115  energy(sigma->0) =    -1265.72648115


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




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


    POTLOK:  cpu time      0.8350: real time      0.8402
    SETDIJ:  cpu time      0.0073: real time      0.0074
     EDDAV:  cpu time    221.6088: real time    223.4076
 BZINTS: Fermi energy:   -4.404020;  640.000000 electrons
         Band energy:-0.776150E+04;  BLOECHL correction:   -0.001907
       DOS:  cpu time      0.0737: real time      0.0741
    CHARGE:  cpu time      8.8022: real time      8.8554
    MIXING:  cpu time      0.0486: real time      0.0491
    --------------------------------------------
      LOOP:  cpu time    231.3757: real time    233.2337

 eigenvalue-minimisations  : 10500
 total energy-change (2. order) : 0.1950031E-03  (-0.1312517E-04)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7770835 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127366      1.478206     -3.745542 electrons x Angstroem
 Tr[quadrupol]    -11309.324653

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378498 eV
 added-field ion interaction         88.910009 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16060E-01    rms(broyden)= 0.16060E-01
  rms(prec ) = 0.21570E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7845
  3.4899  3.4899  1.4462  1.4462  1.2230  1.2230  1.1620  0.6648  0.6648  0.7757
  0.5788  0.5788  0.6112  0.6112  0.4086  0.4086  0.4323  0.4323  0.3349  0.3349
  0.1508  0.0610  0.2725  0.1027  0.2025  0.0420  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.44537731
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863538.43164066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.33979434
  PAW double counting   =     57642.72425871   -57775.62437012
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7761.49931593
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72628615 eV

  energy without entropy =    -1265.72628615  energy(sigma->0) =    -1265.72628615


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




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


    POTLOK:  cpu time      0.8342: real time      0.8392
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time    232.9516: real time    234.8746
 BZINTS: Fermi energy:   -4.403972;  640.000000 electrons
         Band energy:-0.776201E+04;  BLOECHL correction:   -0.001933
       DOS:  cpu time      0.0736: real time      0.0740
    CHARGE:  cpu time      8.7990: real time      8.8516
    MIXING:  cpu time      0.0479: real time      0.0482
    --------------------------------------------
      LOOP:  cpu time    242.7172: real time    244.6986

 eigenvalue-minimisations  : 11152
 total energy-change (2. order) : 0.6185099E-04  (-0.2697438E-05)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7684795 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127772      1.478488     -3.746257 electrons x Angstroem
 Tr[quadrupol]    -11309.283383

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378643 eV
 added-field ion interaction         88.926983 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15339E-01    rms(broyden)= 0.15339E-01
  rms(prec ) = 0.17046E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  3.5535  3.5535  1.6568  1.4401  1.4401  0.9950  0.9950  0.9866  0.6671  0.6671
  0.5641  0.5641  0.6266  0.6266  0.4824  0.4824  0.3995  0.3995  0.3566  0.3320
  0.3320  0.1508  0.0610  0.2724  0.1027  0.2025  0.0420  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.46220611
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863537.93262445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.33772159
  PAW double counting   =     57642.79516782   -57775.69497292
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7762.01333267
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72622430 eV

  energy without entropy =    -1265.72622430  energy(sigma->0) =    -1265.72622430


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




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


    POTLOK:  cpu time      0.8419: real time      0.8467
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    204.9993: real time    206.6955
 BZINTS: Fermi energy:   -4.404449;  640.000000 electrons
         Band energy:-0.776244E+04;  BLOECHL correction:   -0.001919
       DOS:  cpu time      0.0752: real time      0.0756
    CHARGE:  cpu time      8.8316: real time      8.8846
    MIXING:  cpu time      0.0488: real time      0.0491
    --------------------------------------------
      LOOP:  cpu time    214.8038: real time    216.5586

 eigenvalue-minimisations  :  9372
 total energy-change (2. order) : 0.4718918E-04  (-0.2220956E-05)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7682189 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127725      1.478455     -3.746174 electrons x Angstroem
 Tr[quadrupol]    -11309.243644

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378626 eV
 added-field ion interaction         88.925019 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12664E-01    rms(broyden)= 0.12664E-01
  rms(prec ) = 0.15127E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  3.7504  3.7504  1.4384  1.4384  1.5496  1.1100  0.9356  0.9356  0.7063  0.7063
  0.5747  0.5747  0.6461  0.6461  0.6040  0.6040  0.3882  0.3882  0.3679  0.3679
  0.3358  0.3358  0.1508  0.0610  0.2725  0.1027  0.2025  0.0420  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.46025875
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863537.50285023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.33651377
  PAW double counting   =     57642.84885293   -57775.74850176
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7762.44006078
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72617711 eV

  energy without entropy =    -1265.72617711  energy(sigma->0) =    -1265.72617711


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




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


    POTLOK:  cpu time      0.8474: real time      0.8521
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time    200.0460: real time    201.8775
 BZINTS: Fermi energy:   -4.405811;  640.000000 electrons
         Band energy:-0.776305E+04;  BLOECHL correction:   -0.001847
       DOS:  cpu time      0.0709: real time      0.0712
    CHARGE:  cpu time      8.8271: real time      8.8809
    MIXING:  cpu time      0.0506: real time      0.0509
    --------------------------------------------
      LOOP:  cpu time    209.8508: real time    211.7416

 eigenvalue-minimisations  :  9024
 total energy-change (2. order) : 0.1251723E-03  (-0.2364377E-05)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7764711 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127207      1.478095     -3.745262 electrons x Angstroem
 Tr[quadrupol]    -11309.183964

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378442 eV
 added-field ion interaction         88.903372 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12411E-01    rms(broyden)= 0.12411E-01
  rms(prec ) = 0.17210E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8187
  3.8146  3.8146  1.7789  1.4154  1.4154  1.4754  1.4754  0.7153  0.7153  0.7725
  0.7214  0.7214  0.5828  0.5828  0.4403  0.4403  0.4435  0.4435  0.4347  0.4347
  0.3890  0.3345  0.3345  0.1508  0.0610  0.2725  0.1027  0.2025  0.0420  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.43879610
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863536.87122413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.33337415
  PAW double counting   =     57642.83796095   -57775.73754813
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7763.04702108
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72605194 eV

  energy without entropy =    -1265.72605194  energy(sigma->0) =    -1265.72605194


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




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


    POTLOK:  cpu time      0.8368: real time      0.8455
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time    194.0323: real time    195.6025
 BZINTS: Fermi energy:   -4.405346;  640.000000 electrons
         Band energy:-0.776323E+04;  BLOECHL correction:   -0.001892
       DOS:  cpu time      0.0748: real time      0.0753
    CHARGE:  cpu time      8.8225: real time      8.8758
    MIXING:  cpu time      0.0687: real time      0.0691
    --------------------------------------------
      LOOP:  cpu time    203.8437: real time    205.4768

 eigenvalue-minimisations  :  8736
 total energy-change (2. order) :-0.1701701E-04  (-0.5991154E-06)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7676133 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127683      1.478426     -3.746099 electrons x Angstroem
 Tr[quadrupol]    -11309.171274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378611 eV
 added-field ion interaction         88.923244 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12405E-01    rms(broyden)= 0.12405E-01
  rms(prec ) = 0.15941E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8462
  4.0581  4.0581  1.7147  1.7147  1.4204  1.4204  1.5130  0.9420  0.8197  0.8197
  0.6988  0.6988  0.5819  0.5819  0.4856  0.4856  0.5365  0.4558  0.4558  0.4208
  0.4208  0.3945  0.3348  0.3348  0.1508  0.0610  0.2725  0.1027  0.2025  0.0420
  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.45849890
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863536.70791626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.33254068
  PAW double counting   =     57642.85840048   -57775.75780369
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7763.22939927
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72606895 eV

  energy without entropy =    -1265.72606895  energy(sigma->0) =    -1265.72606895


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




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


    POTLOK:  cpu time      0.8385: real time      0.8460
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time    199.1998: real time    200.9075
 BZINTS: Fermi energy:   -4.405847;  640.000000 electrons
         Band energy:-0.776376E+04;  BLOECHL correction:   -0.001897
       DOS:  cpu time      0.0751: real time      0.0755
    CHARGE:  cpu time      8.8406: real time      8.8937
    MIXING:  cpu time      0.0686: real time      0.0691
    --------------------------------------------
      LOOP:  cpu time    209.0313: real time    210.8004

 eigenvalue-minimisations  :  8976
 total energy-change (2. order) : 0.9084889E-04  (-0.7383545E-06)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7679515 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127590      1.478361     -3.745936 electrons x Angstroem
 Tr[quadrupol]    -11309.117930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378578 eV
 added-field ion interaction         88.919355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11783E-01    rms(broyden)= 0.11783E-01
  rms(prec ) = 0.15050E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8941
  4.4844  4.4844  2.2640  1.6684  1.6684  1.4184  1.4184  1.0145  1.0145  0.6918
  0.6918  0.7027  0.7027  0.5855  0.5855  0.6325  0.4448  0.4448  0.4585  0.4585
  0.4261  0.4261  0.3927  0.3347  0.3347  0.1508  0.0610  0.2725  0.1027  0.2025
  0.0420  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.45464382
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863536.17493186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.33117261
  PAW double counting   =     57642.88970922   -57775.78906074
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7763.75712138
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72597811 eV

  energy without entropy =    -1265.72597811  energy(sigma->0) =    -1265.72597811


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




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


    POTLOK:  cpu time      0.8420: real time      0.8467
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time    221.5804: real time    223.4008
 BZINTS: Fermi energy:   -4.407368;  640.000000 electrons
         Band energy:-0.776497E+04;  BLOECHL correction:   -0.001840
       DOS:  cpu time      0.0753: real time      0.0756
    CHARGE:  cpu time      8.8219: real time      8.8753
    MIXING:  cpu time      0.0681: real time      0.0685
    --------------------------------------------
      LOOP:  cpu time    231.3954: real time    233.2747

 eigenvalue-minimisations  : 10420
 total energy-change (2. order) : 0.1825392E-03  (-0.3463359E-05)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7750270 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127207      1.478096     -3.745262 electrons x Angstroem
 Tr[quadrupol]    -11308.991655

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378442 eV
 added-field ion interaction         88.903374 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10367E-01    rms(broyden)= 0.10367E-01
  rms(prec ) = 0.12884E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8963
  4.5732  4.5732  2.2745  1.8424  1.8424  1.4173  1.4173  1.0392  1.0392  0.6933
  0.6933  0.5862  0.5862  0.7126  0.7126  0.4426  0.4426  0.5695  0.4290  0.4290
  0.4586  0.4586  0.0610  0.1508  0.4270  0.3851  0.3346  0.3346  0.2725  0.1027
  0.2025  0.0420  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.43879840
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863534.93869227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.32764181
  PAW double counting   =     57642.87422069   -57775.77340796
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7764.97396645
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72579557 eV

  energy without entropy =    -1265.72579557  energy(sigma->0) =    -1265.72579557


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




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


    POTLOK:  cpu time      0.8502: real time      0.8560
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time    223.0469: real time    224.8489
 BZINTS: Fermi energy:   -4.407775;  640.000000 electrons
         Band energy:-0.776562E+04;  BLOECHL correction:   -0.001891
       DOS:  cpu time      0.0754: real time      0.0758
    CHARGE:  cpu time      8.7997: real time      8.8839
    MIXING:  cpu time      0.0699: real time      0.0705
    --------------------------------------------
      LOOP:  cpu time    232.8489: real time    234.7420

 eigenvalue-minimisations  : 10668
 total energy-change (2. order) : 0.3541203E-04  (-0.1280255E-05)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7738895 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127261      1.478133     -3.745357 electrons x Angstroem
 Tr[quadrupol]    -11308.926432

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378461 eV
 added-field ion interaction         88.905621 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68259E-02    rms(broyden)= 0.68259E-02
  rms(prec ) = 0.82691E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8953
  4.6683  4.6683  2.2958  1.9285  1.9285  1.4164  1.4164  1.0250  1.0250  0.6935
  0.6935  0.7121  0.7121  0.5870  0.5870  0.5846  0.4369  0.4369  0.4737  0.4737
  0.4538  0.4538  0.4212  0.4212  0.3929  0.3347  0.3347  0.0610  0.1508  0.2725
  0.1027  0.2025  0.0420  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.44102634
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863534.29763113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.32587262
  PAW double counting   =     57642.84972498   -57775.74880148
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7765.61556170
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72576015 eV

  energy without entropy =    -1265.72576015  energy(sigma->0) =    -1265.72576015


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




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


    POTLOK:  cpu time      0.8450: real time      0.8503
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time    195.6071: real time    197.1889
 BZINTS: Fermi energy:   -4.408240;  640.000000 electrons
         Band energy:-0.776615E+04;  BLOECHL correction:   -0.001906
       DOS:  cpu time      0.0708: real time      0.0711
    CHARGE:  cpu time      8.8212: real time      8.8780
    MIXING:  cpu time      0.0744: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time    205.4266: real time    207.0713

 eigenvalue-minimisations  :  8840
 total energy-change (2. order) : 0.3288616E-04  (-0.5074855E-06)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7690790 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127236      1.478115     -3.745313 electrons x Angstroem
 Tr[quadrupol]    -11308.871209

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378452 eV
 added-field ion interaction         88.904569 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11374E-01    rms(broyden)= 0.11374E-01
  rms(prec ) = 0.13553E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9268
  5.0399  5.0399  2.2490  2.0095  2.0095  1.4188  1.4188  1.1478  1.1478  0.6936
  0.6936  0.7364  0.7364  0.5858  0.5858  0.6353  0.6353  0.5506  0.5506  0.4318
  0.4318  0.4607  0.4607  0.4222  0.4222  0.3917  0.3347  0.3347  0.0610  0.1508
  0.2725  0.1027  0.2025  0.0420  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.43998335
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863533.76419239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.32452261
  PAW double counting   =     57642.82542397   -57775.72442884
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7766.14664617
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72572727 eV

  energy without entropy =    -1265.72572727  energy(sigma->0) =    -1265.72572727


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




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


    POTLOK:  cpu time      0.8448: real time      0.8507
    SETDIJ:  cpu time      0.0077: real time      0.0078
     EDDAV:  cpu time    186.1685: real time    187.7633
 BZINTS: Fermi energy:   -4.408150;  640.000000 electrons
         Band energy:-0.776639E+04;  BLOECHL correction:   -0.001865
       DOS:  cpu time      0.0737: real time      0.0740
    CHARGE:  cpu time      8.5370: real time      8.5931
    MIXING:  cpu time      0.0708: real time      0.0713
    --------------------------------------------
      LOOP:  cpu time    195.7025: real time    197.3602

 eigenvalue-minimisations  :  8120
 total energy-change (2. order) :-0.4271243E-04  (-0.3498195E-06)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7673545 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127421      1.478244     -3.745638 electrons x Angstroem
 Tr[quadrupol]    -11308.841916

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378517 eV
 added-field ion interaction         88.912292 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12910E-01    rms(broyden)= 0.12910E-01
  rms(prec ) = 0.17346E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9497
  5.3998  5.3998  2.0733  2.0733  2.0537  1.4193  1.4193  1.2335  1.2335  0.8083
  0.8083  0.6946  0.6946  0.5856  0.5856  0.7155  0.7155  0.4366  0.4366  0.5830
  0.5830  0.5399  0.4220  0.4220  0.4639  0.4639  0.0610  0.1508  0.3924  0.3347
  0.3347  0.2725  0.1027  0.2025  0.0420  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.44764105
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863533.52938899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.32528916
  PAW double counting   =     57642.87842683   -57775.77738974
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7766.38995850
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72576998 eV

  energy without entropy =    -1265.72576998  energy(sigma->0) =    -1265.72576998


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




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


    POTLOK:  cpu time      0.8411: real time      0.8458
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time    190.0671: real time    191.6662
 BZINTS: Fermi energy:   -4.408843;  640.000000 electrons
         Band energy:-0.776686E+04;  BLOECHL correction:   -0.001869
       DOS:  cpu time      0.0737: real time      0.0741
    CHARGE:  cpu time      8.7079: real time      8.7619
    MIXING:  cpu time      0.0723: real time      0.0728
    --------------------------------------------
      LOOP:  cpu time    199.7701: real time    201.4289

 eigenvalue-minimisations  :  8392
 total energy-change (2. order) : 0.5184009E-04  (-0.3500205E-06)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7741657 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127162      1.478064     -3.745182 electrons x Angstroem
 Tr[quadrupol]    -11308.788295

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378425 eV
 added-field ion interaction         88.901478 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75193E-02    rms(broyden)= 0.75192E-02
  rms(prec ) = 0.90222E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0054
  6.0466  6.0466  2.3789  2.3789  2.0630  1.4211  1.4211  1.3920  1.3920  0.9157
  0.9157  0.6948  0.6948  0.5856  0.5856  0.7106  0.7106  0.6363  0.5735  0.5735
  0.4349  0.4349  0.5103  0.4566  0.4566  0.4214  0.4214  0.0610  0.1508  0.3922
  0.3347  0.3347  0.2725  0.1027  0.0420  0.2025  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.43691840
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863533.05141398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.32443999
  PAW double counting   =     57642.84387055   -57775.74281075
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7766.85633256
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72571814 eV

  energy without entropy =    -1265.72571814  energy(sigma->0) =    -1265.72571814


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




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


    POTLOK:  cpu time      0.8416: real time      0.8462
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time    182.5013: real time    183.9936
 BZINTS: Fermi energy:   -4.409412;  640.000000 electrons
         Band energy:-0.776738E+04;  BLOECHL correction:   -0.001863
       DOS:  cpu time      0.0673: real time      0.0676
    CHARGE:  cpu time      8.7667: real time      8.8199
    MIXING:  cpu time      0.0733: real time      0.0738
    --------------------------------------------
      LOOP:  cpu time    192.2573: real time    193.8083

 eigenvalue-minimisations  :  7884
 total energy-change (2. order) : 0.1851143E-04  (-0.1607495E-06)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7748303 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127061      1.477994     -3.745004 electrons x Angstroem
 Tr[quadrupol]    -11308.729118

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378389 eV
 added-field ion interaction         88.897250 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79129E-02    rms(broyden)= 0.79129E-02
  rms(prec ) = 0.10292E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0417
  8.6944  4.5544  2.4006  2.4006  2.0197  1.4216  1.4216  1.5332  1.5332  0.9356
  0.9356  0.6959  0.6959  0.5854  0.5854  0.7829  0.7829  0.6646  0.6646  0.4351
  0.4351  0.5826  0.5683  0.5683  0.4217  0.4217  0.4589  0.4589  0.0610  0.1508
  0.3922  0.3347  0.3347  0.2725  0.1027  0.0420  0.2025  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.43272618
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863532.52140679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.32337603
  PAW double counting   =     57642.77511469   -57775.67399952
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7767.38112044
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72569963 eV

  energy without entropy =    -1265.72569963  energy(sigma->0) =    -1265.72569963


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




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


    POTLOK:  cpu time      0.8399: real time      0.8446
    SETDIJ:  cpu time      0.0075: real time      0.0076
     EDDAV:  cpu time    212.6338: real time    214.3882
 BZINTS: Fermi energy:   -4.410006;  640.000000 electrons
         Band energy:-0.776866E+04;  BLOECHL correction:   -0.001862
       DOS:  cpu time      0.0723: real time      0.0727
    CHARGE:  cpu time      8.6614: real time      8.7167
    MIXING:  cpu time      0.0743: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time    222.2891: real time    224.1045

 eigenvalue-minimisations  :  9880
 total energy-change (2. order) :-0.4985637E-04  (-0.7159418E-06)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7675893 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127303      1.478162     -3.745431 electrons x Angstroem
 Tr[quadrupol]    -11308.584385

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378476 eV
 added-field ion interaction         88.907373 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13242E-01    rms(broyden)= 0.13242E-01
  rms(prec ) = 0.17421E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0612
  8.6182  5.6926  2.5557  2.5557  1.6816  1.4208  1.4208  1.5585  1.5585  0.9799
  0.9799  0.6960  0.6960  0.7326  0.7326  0.5854  0.5854  0.7594  0.6224  0.6224
  0.6017  0.6017  0.4351  0.4351  0.5684  0.4608  0.4608  0.4218  0.4218  0.0610
  0.1508  0.3922  0.3347  0.3347  0.2725  0.1027  0.0420  0.2025  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.44276324
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863531.25149954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.32179894
  PAW double counting   =     57642.68642901   -57775.58507805
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7768.65977329
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72574949 eV

  energy without entropy =    -1265.72574949  energy(sigma->0) =    -1265.72574949


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




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


    POTLOK:  cpu time      0.8369: real time      0.8419
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time    216.3879: real time    218.2933
 BZINTS: Fermi energy:   -4.410691;  640.000000 electrons
         Band energy:-0.776921E+04;  BLOECHL correction:   -0.001898
       DOS:  cpu time      0.0741: real time      0.0745
    CHARGE:  cpu time      8.5922: real time      8.6566
    MIXING:  cpu time      0.0770: real time      0.0775
    --------------------------------------------
      LOOP:  cpu time    225.9762: real time    227.9520

 eigenvalue-minimisations  : 10104
 total energy-change (2. order) : 0.8218572E-05  (-0.4378513E-06)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7692599 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127138      1.478048     -3.745141 electrons x Angstroem
 Tr[quadrupol]    -11308.519558

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378417 eV
 added-field ion interaction         88.900496 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10264E-01    rms(broyden)= 0.10264E-01
  rms(prec ) = 0.12620E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0819
  8.4593  6.4125  2.2855  2.2855  2.2417  2.2417  1.4209  1.4209  1.2844  1.2844
  0.8773  0.8773  0.6960  0.6960  0.7579  0.7579  0.5854  0.5854  0.6289  0.6289
  0.6253  0.6253  0.4351  0.4351  0.5233  0.5233  0.4217  0.4217  0.4563  0.4563
  0.0610  0.1508  0.3921  0.3347  0.3347  0.2725  0.1027  0.0420  0.2025  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.43594508
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863530.69796027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.32096722
  PAW double counting   =     57642.64206072   -57775.54063104
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7769.20573319
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72574127 eV

  energy without entropy =    -1265.72574127  energy(sigma->0) =    -1265.72574127


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




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


    POTLOK:  cpu time      0.8341: real time      0.8443
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time    176.2598: real time    177.7179
 BZINTS: Fermi energy:   -4.410891;  640.000000 electrons
         Band energy:-0.776959E+04;  BLOECHL correction:   -0.001891
       DOS:  cpu time      0.0739: real time      0.0743
    CHARGE:  cpu time      8.8639: real time      8.9178
    MIXING:  cpu time      0.0757: real time      0.0762
    --------------------------------------------
      LOOP:  cpu time    186.1151: real time    187.6382

 eigenvalue-minimisations  :  7508
 total energy-change (2. order) :-0.2024672E-04  (-0.1456098E-06)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7689686 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127162      1.478064     -3.745182 electrons x Angstroem
 Tr[quadrupol]    -11308.472547

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378425 eV
 added-field ion interaction         88.901463 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10172E-01    rms(broyden)= 0.10172E-01
  rms(prec ) = 0.12989E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1331
 10.1821  6.1390  2.6049  2.6049  2.1764  2.1764  1.4214  1.4214  1.3152  1.3152
  1.0568  1.0568  0.6964  0.6964  0.5854  0.5854  0.6934  0.6934  0.6969  0.6969
  0.4352  0.4352  0.6664  0.6664  0.5784  0.5784  0.5972  0.4217  0.4217  0.4589
  0.4589  0.0610  0.1508  0.3922  0.3347  0.3347  0.2725  0.1027  0.0420  0.2025
  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.43690404
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863530.31107041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.32097970
  PAW double counting   =     57642.64329679   -57775.54186325
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7769.59361860
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72576151 eV

  energy without entropy =    -1265.72576151  energy(sigma->0) =    -1265.72576151


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




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


    POTLOK:  cpu time      0.8390: real time      0.8447
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    183.3308: real time    184.8390
 BZINTS: Fermi energy:   -4.411800;  640.000000 electrons
         Band energy:-0.777044E+04;  BLOECHL correction:   -0.001831
       DOS:  cpu time      0.0755: real time      0.0759
    CHARGE:  cpu time      8.5728: real time      8.6279
    MIXING:  cpu time      0.0808: real time      0.0814
    --------------------------------------------
      LOOP:  cpu time    192.9061: real time    194.4762

 eigenvalue-minimisations  :  7952
 total energy-change (2. order) : 0.1948758E-04  (-0.4050083E-06)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7751976 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.126956      1.477921     -3.744819 electrons x Angstroem
 Tr[quadrupol]    -11308.371827

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378352 eV
 added-field ion interaction         88.892857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96571E-02    rms(broyden)= 0.96569E-02
  rms(prec ) = 0.11982E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1922
 10.6643  6.8534  3.0534  3.0534  2.4141  2.4141  1.4216  1.4216  1.3956  1.3956
  1.1163  1.1163  0.6963  0.6963  0.5854  0.5854  0.7984  0.7984  0.6888  0.6888
  0.4352  0.4352  0.6563  0.6306  0.6306  0.6046  0.5689  0.5689  0.4217  0.4217
  0.4589  0.4589  0.0610  0.1508  0.3922  0.3347  0.3347  0.2725  0.1027  0.0420
  0.2025  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.42837127
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863529.45724369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31993088
  PAW double counting   =     57642.62936210   -57775.52793621
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7770.43783658
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72574203 eV

  energy without entropy =    -1265.72574203  energy(sigma->0) =    -1265.72574203


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




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


    POTLOK:  cpu time      0.8365: real time      0.8411
    SETDIJ:  cpu time      0.0082: real time      0.0082
     EDDAV:  cpu time    194.8666: real time    197.0087
 BZINTS: Fermi energy:   -4.412023;  640.000000 electrons
         Band energy:-0.777099E+04;  BLOECHL correction:   -0.001857
       DOS:  cpu time      0.0756: real time      0.0760
    CHARGE:  cpu time      8.5461: real time      8.5990
    MIXING:  cpu time      0.0836: real time      0.0841
    --------------------------------------------
      LOOP:  cpu time    204.4165: real time    206.6171

 eigenvalue-minimisations  :  8632
 total energy-change (2. order) :-0.2817367E-04  (-0.3854526E-06)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7739970 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127053      1.477988     -3.744991 electrons x Angstroem
 Tr[quadrupol]    -11308.308981

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378387 eV
 added-field ion interaction         88.896928 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79143E-02    rms(broyden)= 0.79142E-02
  rms(prec ) = 0.89041E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1751
 11.0622  6.6148  3.0543  3.0543  2.4029  2.4029  1.4215  1.4215  1.4315  1.4315
  1.1287  1.1287  0.6963  0.6963  0.5854  0.5854  0.8088  0.8088  0.6909  0.6909
  0.4352  0.4352  0.6478  0.6169  0.6169  0.6045  0.5723  0.5723  0.4217  0.4217
  0.4590  0.4590  0.0610  0.1508  0.3922  0.3347  0.3347  0.2725  0.1027  0.0420
  0.2025  0.0323  0.2249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.43240781
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863528.90916357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31913166
  PAW double counting   =     57642.63203294   -57775.53055290
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7770.98923635
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72577020 eV

  energy without entropy =    -1265.72577020  energy(sigma->0) =    -1265.72577020


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




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


    POTLOK:  cpu time      0.8322: real time      0.8392
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time    187.0266: real time    188.5285
 BZINTS: Fermi energy:   -4.412378;  640.000000 electrons
         Band energy:-0.777156E+04;  BLOECHL correction:   -0.001877
       DOS:  cpu time      0.0724: real time      0.0728
    CHARGE:  cpu time      8.6596: real time      8.7127
    MIXING:  cpu time      0.0851: real time      0.0861
    --------------------------------------------
      LOOP:  cpu time    196.6840: real time    198.2474

 eigenvalue-minimisations  :  8152
 total energy-change (2. order) :-0.1332373E-04  (-0.1662639E-06)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7687644 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.127073      1.478002     -3.745026 electrons x Angstroem
 Tr[quadrupol]    -11308.245908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378394 eV
 added-field ion interaction         88.897773 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98079E-02    rms(broyden)= 0.98078E-02
  rms(prec ) = 0.13221E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2041
  9.3295  9.3295  2.9370  2.9370  2.5291  2.5291  1.4212  1.4212  1.5927  1.5927
  1.0839  1.0839  0.6964  0.6964  0.8212  0.8212  0.7270  0.7270  0.5854  0.5854
  0.6449  0.6449  0.6721  0.6721  0.4352  0.4352  0.6171  0.6171  0.5552  0.5552
  0.4217  0.4217  0.4588  0.4588  0.0610  0.1508  0.3922  0.3347  0.3347  0.2725
  0.1027  0.0420  0.2025  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.43324507
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863528.34072301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31805784
  PAW double counting   =     57642.61367267   -57775.51210967
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7771.55753663
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72578352 eV

  energy without entropy =    -1265.72578352  energy(sigma->0) =    -1265.72578352


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




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


    POTLOK:  cpu time      0.8333: real time      0.8380
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time    180.8979: real time    182.4335
 BZINTS: Fermi energy:   -4.412610;  640.000000 electrons
         Band energy:-0.777182E+04;  BLOECHL correction:   -0.001845
       DOS:  cpu time      0.0703: real time      0.0707
    CHARGE:  cpu time      8.6228: real time      8.6758
    MIXING:  cpu time      0.1001: real time      0.1009
    --------------------------------------------
      LOOP:  cpu time    190.5334: real time    192.1278

 eigenvalue-minimisations  :  7712
 total energy-change (2. order) : 0.1017330E-04  (-0.2254009E-06)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7740122 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.126965      1.477927     -3.744835 electrons x Angstroem
 Tr[quadrupol]    -11308.212181

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378355 eV
 added-field ion interaction         88.893244 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88477E-02    rms(broyden)= 0.88476E-02
  rms(prec ) = 0.97026E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2656
 12.1663  7.4792  2.9695  2.1542  2.1542  1.7094  1.7094  1.3818  1.3818  1.1557
  1.1557  1.1973  1.1973  0.9588  0.9588  0.7055  0.7055  0.6001  0.6001  0.7587
  0.7587  0.0029  0.0323  0.0425  0.1184  0.1184  0.1023  0.6146  0.6146  0.4319
  0.4319  0.6558  0.5694  0.5694  0.5974  0.4634  0.4634  0.2693  0.3344  0.3344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.42875427
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863528.07250194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31819125
  PAW double counting   =     57642.65700580   -57775.55548191
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7771.82135104
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72577335 eV

  energy without entropy =    -1265.72577335  energy(sigma->0) =    -1265.72577335


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




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


    POTLOK:  cpu time      0.8328: real time      0.8375
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time    208.2215: real time    210.1214
 BZINTS: Fermi energy:   -4.414204;  640.000000 electrons
         Band energy:-0.777324E+04;  BLOECHL correction:   -0.001823
       DOS:  cpu time      0.0742: real time      0.0746
    CHARGE:  cpu time      8.7279: real time      8.7805
    MIXING:  cpu time      0.0780: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time    217.9430: real time    219.9012

 eigenvalue-minimisations  :  9520
 total energy-change (2. order) : 0.6114959E-04  (-0.6735630E-06)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7756447 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.126621      1.477688     -3.744230 electrons x Angstroem
 Tr[quadrupol]    -11308.059594

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378233 eV
 added-field ion interaction         88.878867 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96714E-02    rms(broyden)= 0.96714E-02
  rms(prec ) = 0.12333E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2599
 12.2246  7.7482  3.1272  2.2662  2.2662  1.6466  1.6466  1.4262  1.4262  1.3384
  1.3384  1.1492  1.1492  0.8911  0.8911  0.7026  0.7026  0.6026  0.6026  0.7343
  0.7343  0.6233  0.6233  0.6259  0.5758  0.5758  0.4189  0.4189  0.0025  0.0425
  0.0323  0.1042  0.1042  0.2185  0.2185  0.5578  0.4776  0.4776  0.2799  0.3318
  0.3318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.41449991
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863526.63548230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31398313
  PAW double counting   =     57642.53995605   -57775.43813711
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7773.24014210
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72571220 eV

  energy without entropy =    -1265.72571220  energy(sigma->0) =    -1265.72571220


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




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


    POTLOK:  cpu time      0.8327: real time      0.8373
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time    186.9103: real time    188.3911
 BZINTS: Fermi energy:   -4.414503;  640.000000 electrons
         Band energy:-0.777374E+04;  BLOECHL correction:   -0.001825
       DOS:  cpu time      0.0754: real time      0.0758
    CHARGE:  cpu time      8.5919: real time      8.6434
    MIXING:  cpu time      0.0800: real time      0.0805
    --------------------------------------------
      LOOP:  cpu time    196.4982: real time    198.0361

 eigenvalue-minimisations  :  8208
 total energy-change (2. order) :-0.1137960E-05  (-0.3380003E-06)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7756318 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.126546      1.477636     -3.744098 electrons x Angstroem
 Tr[quadrupol]    -11308.000957

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378206 eV
 added-field ion interaction         88.875743 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94205E-02    rms(broyden)= 0.94205E-02
  rms(prec ) = 0.12052E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2606
 12.4895  8.1136  3.3353  2.2285  1.8465  1.8465  1.4419  1.4419  1.4531  1.4531
  1.3816  1.1587  1.1587  0.9136  0.9136  0.7057  0.7057  0.3852  0.3852  0.6021
  0.6021  0.7303  0.7303  0.0051  0.0322  0.0490  0.0412  0.1020  0.6260  0.6260
  0.6601  0.5768  0.5529  0.5529  0.5144  0.5144  0.4018  0.4018  0.2700  0.3138
  0.3409  0.3409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.41140313
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863526.13716038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31365432
  PAW double counting   =     57642.56804393   -57775.46621969
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7773.73504485
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72571334 eV

  energy without entropy =    -1265.72571334  energy(sigma->0) =    -1265.72571334


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




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


    POTLOK:  cpu time      0.8229: real time      0.8275
    SETDIJ:  cpu time      0.0344: real time      0.0346
     EDDAV:  cpu time    185.5154: real time    187.0156
 BZINTS: Fermi energy:   -4.414772;  640.000000 electrons
         Band energy:-0.777426E+04;  BLOECHL correction:   -0.001833
       DOS:  cpu time      0.0754: real time      0.0758
    CHARGE:  cpu time      8.8999: real time      8.9527
    MIXING:  cpu time      0.0819: real time      0.0824
    --------------------------------------------
      LOOP:  cpu time    195.4298: real time    196.9885

 eigenvalue-minimisations  :  7976
 total energy-change (2. order) : 0.1359615E-05  (-0.1733176E-06)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7754170 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.126461      1.477577     -3.743949 electrons x Angstroem
 Tr[quadrupol]    -11307.937426

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378176 eV
 added-field ion interaction         88.872198 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87450E-02    rms(broyden)= 0.87450E-02
  rms(prec ) = 0.11189E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3371
 14.2563  8.2405  3.9126  2.1221  2.1221  2.0141  1.6704  1.6704  1.3992  1.3992
  1.1650  1.1650  1.1787  1.1787  0.7098  0.7098  0.5902  0.5902  0.9702  0.5973
  0.5973  0.7746  0.7746  0.5892  0.5892  0.0028  0.0520  0.0322  0.0416  0.1020
  0.5863  0.5863  0.6702  0.6702  0.5876  0.5376  0.5376  0.4092  0.4092  0.2743
  0.3142  0.3486  0.3486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.40788779
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863525.60864615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31388029
  PAW double counting   =     57642.60194490   -57775.50014768
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7774.26024133
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72571198 eV

  energy without entropy =    -1265.72571198  energy(sigma->0) =    -1265.72571198


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




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


    POTLOK:  cpu time      0.8431: real time      0.8491
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time    191.3134: real time    192.9917
 BZINTS: Fermi energy:   -4.415211;  640.000000 electrons
         Band energy:-0.777509E+04;  BLOECHL correction:   -0.001847
       DOS:  cpu time      0.0748: real time      0.0752
    CHARGE:  cpu time      8.5724: real time      8.6239
    MIXING:  cpu time      0.0846: real time      0.0852
    --------------------------------------------
      LOOP:  cpu time    200.8991: real time    202.6359

 eigenvalue-minimisations  :  8460
 total energy-change (2. order) : 0.9367708E-05  (-0.2479313E-06)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7749894 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.126275      1.477448     -3.743621 electrons x Angstroem
 Tr[quadrupol]    -11307.839192

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378110 eV
 added-field ion interaction         88.864415 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76091E-02    rms(broyden)= 0.76091E-02
  rms(prec ) = 0.96214E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3703
 15.7543  8.3699  4.3298  2.1969  2.1969  1.9582  1.5705  1.5705  1.2993  1.2993
  1.2926  1.2926  1.1988  1.1988  0.7037  0.7037  0.5950  0.5950  0.9649  0.5686
  0.5686  0.8090  0.8090  0.6174  0.6174  0.0029  0.0526  0.0322  0.0417  0.1020
  0.7523  0.6070  0.6070  0.6380  0.6380  0.5867  0.5233  0.5233  0.4087  0.4087
  0.2738  0.3202  0.3481  0.3481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.40017100
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863524.76968403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31352330
  PAW double counting   =     57642.60894134   -57775.50706220
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7775.09120225
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72570261 eV

  energy without entropy =    -1265.72570261  energy(sigma->0) =    -1265.72570261


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




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


    POTLOK:  cpu time      0.8280: real time      0.8328
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time    187.5272: real time    189.0572
 BZINTS: Fermi energy:   -4.415369;  640.000000 electrons
         Band energy:-0.777544E+04;  BLOECHL correction:   -0.001858
       DOS:  cpu time      0.0762: real time      0.0766
    CHARGE:  cpu time      8.8201: real time      8.8748
    MIXING:  cpu time      0.0792: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time    197.3423: real time    198.9328

 eigenvalue-minimisations  :  8280
 total energy-change (2. order) : 0.8200645E-05  (-0.1293563E-06)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7747020 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.126126      1.477344     -3.743358 electrons x Angstroem
 Tr[quadrupol]    -11307.798913

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378057 eV
 added-field ion interaction         88.858178 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66737E-02    rms(broyden)= 0.66737E-02
  rms(prec ) = 0.84065E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4691
 16.5064  9.1214  3.3854  2.9391  2.0357  2.0357  1.8694  1.8694  1.2861  1.1578
  1.1578  0.8061  0.8061  0.9176  0.9176  0.7335  0.7335  0.9599  0.8711  0.8711
  0.7632  0.7632  0.0027  0.0185  0.0306  0.0650  0.0650  0.6633  0.6633  0.5818
  0.5818  0.6508  0.5829  0.3352  0.3352  0.2291  0.4539  0.3157  0.3157  0.3648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.39398683
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863524.41885734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31337786
  PAW double counting   =     57642.59630033   -57775.49439124
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7775.43572107
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72569441 eV

  energy without entropy =    -1265.72569441  energy(sigma->0) =    -1265.72569441


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




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


    POTLOK:  cpu time      0.8304: real time      0.8353
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time    181.8324: real time    183.3311
 BZINTS: Fermi energy:   -4.415586;  640.000000 electrons
         Band energy:-0.777567E+04;  BLOECHL correction:   -0.001853
       DOS:  cpu time      0.0721: real time      0.0725
    CHARGE:  cpu time      8.7662: real time      8.8193
    MIXING:  cpu time      0.0788: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time    191.5905: real time    193.1483

 eigenvalue-minimisations  :  7784
 total energy-change (2. order) : 0.2584758E-04  (-0.4934902E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7752722 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.125865      1.477163     -3.742899 electrons x Angstroem
 Tr[quadrupol]    -11307.769707

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.377964 eV
 added-field ion interaction         88.847283 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74721E-02    rms(broyden)= 0.74721E-02
  rms(prec ) = 0.99248E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5706
 19.4377  9.5454  3.5250  2.5498  2.5498  2.5082  1.9334  1.9334  1.3106  1.3106
  0.8249  0.8249  1.1270  1.1270  1.0106  1.0106  0.7306  0.7306  0.0028  0.0185
  0.0306  0.0681  0.0681  0.8508  0.8508  0.8914  0.8136  0.8136  0.2833  0.2833
  0.5921  0.5921  0.6691  0.6691  0.2423  0.3419  0.3419  0.3687  0.4430  0.6038
  0.5654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.38318472
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863524.17494915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31350029
  PAW double counting   =     57642.61680718   -57775.51494913
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7775.66887268
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72566856 eV

  energy without entropy =    -1265.72566856  energy(sigma->0) =    -1265.72566856


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




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


    POTLOK:  cpu time      0.8312: real time      0.8365
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time    182.8217: real time    184.3456
 BZINTS: Fermi energy:   -4.415991;  640.000000 electrons
         Band energy:-0.777606E+04;  BLOECHL correction:   -0.001829
       DOS:  cpu time      0.0738: real time      0.0741
    CHARGE:  cpu time      8.7276: real time      8.7797
    MIXING:  cpu time      0.0821: real time      0.0828
    --------------------------------------------
      LOOP:  cpu time    192.5438: real time    194.1263

 eigenvalue-minimisations  :  7840
 total energy-change (2. order) : 0.4407088E-04  (-0.8293591E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7763309 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.125375      1.476822     -3.742036 electrons x Angstroem
 Tr[quadrupol]    -11307.719871

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.377790 eV
 added-field ion interaction         88.826801 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99453E-02    rms(broyden)= 0.99453E-02
  rms(prec ) = 0.13520E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5912
 20.2119  9.7531  3.6012  3.6012  2.2921  2.2921  1.8890  1.8890  1.4069  1.4069
  1.1423  1.1423  0.7851  0.7851  0.9811  0.9811  0.7314  0.7314  0.8801  0.8801
  0.8260  0.8260  0.0033  0.0186  0.0306  0.0642  0.0642  0.8080  0.7052  0.7052
  0.5912  0.5912  0.6976  0.2957  0.2957  0.6221  0.5798  0.2462  0.3341  0.3341
  0.4407  0.3662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.36287667
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863523.75986864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31358851
  PAW double counting   =     57642.65387169   -57775.55204586
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.06365707
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72562449 eV

  energy without entropy =    -1265.72562449  energy(sigma->0) =    -1265.72562449


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




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


    POTLOK:  cpu time      0.8407: real time      0.8461
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time    187.1807: real time    188.7095
 BZINTS: Fermi energy:   -4.416190;  640.000000 electrons
         Band energy:-0.777628E+04;  BLOECHL correction:   -0.001817
       DOS:  cpu time      0.0758: real time      0.0763
    CHARGE:  cpu time      8.5533: real time      8.6051
    MIXING:  cpu time      0.0831: real time      0.0836
    --------------------------------------------
      LOOP:  cpu time    196.7415: real time    198.3287

 eigenvalue-minimisations  :  8200
 total energy-change (2. order) : 0.2815563E-04  (-0.6170385E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7767981 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.125022      1.476577     -3.741415 electrons x Angstroem
 Tr[quadrupol]    -11307.692371

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.377664 eV
 added-field ion interaction         88.812047 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11188E-01    rms(broyden)= 0.11188E-01
  rms(prec ) = 0.15233E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5953
 20.4640  9.8416  3.7846  3.7846  2.3083  2.3083  1.9192  1.9192  1.3917  1.3917
  1.1981  1.1981  0.9745  0.9745  0.7943  0.7943  0.7405  0.7405  0.9732  0.9732
  0.0035  0.0298  0.0190  0.0609  0.0609  0.8247  0.8247  0.2699  0.2699  0.8650
  0.7297  0.7297  0.6072  0.6072  0.2423  0.3440  0.3440  0.3797  0.4523  0.6454
  0.6454  0.5511  0.6185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.34824813
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863523.53312762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31369988
  PAW double counting   =     57642.67451555   -57775.57268573
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.27585676
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72559634 eV

  energy without entropy =    -1265.72559634  energy(sigma->0) =    -1265.72559634


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




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


    POTLOK:  cpu time      0.8346: real time      0.8391
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time    184.0678: real time    185.5730
 BZINTS: Fermi energy:   -4.416338;  640.000000 electrons
         Band energy:-0.777646E+04;  BLOECHL correction:   -0.001807
       DOS:  cpu time      0.0750: real time      0.0754
    CHARGE:  cpu time      8.5405: real time      8.5927
    MIXING:  cpu time      0.0826: real time      0.0831
    --------------------------------------------
      LOOP:  cpu time    193.6117: real time    195.1746

 eigenvalue-minimisations  :  7856
 total energy-change (2. order) : 0.2667867E-04  (-0.3081373E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7770341 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.124700      1.476353     -3.740848 electrons x Angstroem
 Tr[quadrupol]    -11307.667831

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.377550 eV
 added-field ion interaction         88.798587 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11882E-01    rms(broyden)= 0.11882E-01
  rms(prec ) = 0.16124E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6226
 20.6994 10.0565  4.0880  4.0880  2.3384  2.3384  1.9967  1.9967  1.3919  1.3919
  0.8196  0.8196  1.3586  1.0107  1.0107  0.7161  0.7161  1.0498  1.0498  1.0191
  1.0191  0.9333  0.9333  0.0586  0.0586  0.0031  0.0293  0.0189  0.8182  0.8182
  0.2749  0.2749  0.2435  0.3333  0.3333  0.5898  0.5898  0.3861  0.4516  0.7278
  0.6597  0.6597  0.5679  0.6547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.33490285
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863523.33333612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31366659
  PAW double counting   =     57642.67958341   -57775.57772611
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.46227049
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72556966 eV

  energy without entropy =    -1265.72556966  energy(sigma->0) =    -1265.72556966


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




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


    POTLOK:  cpu time      0.8411: real time      0.8457
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time    183.0026: real time    184.5145
 BZINTS: Fermi energy:   -4.416498;  640.000000 electrons
         Band energy:-0.777667E+04;  BLOECHL correction:   -0.001793
       DOS:  cpu time      0.0747: real time      0.0751
    CHARGE:  cpu time      8.8232: real time      8.8856
    MIXING:  cpu time      0.0797: real time      0.0803
    --------------------------------------------
      LOOP:  cpu time    192.8304: real time    194.4103

 eigenvalue-minimisations  :  7800
 total energy-change (2. order) : 0.3978028E-04  (-0.3519149E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7772711 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.124221      1.476021     -3.740005 electrons x Angstroem
 Tr[quadrupol]    -11307.638699

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.377380 eV
 added-field ion interaction         88.778569 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12699E-01    rms(broyden)= 0.12699E-01
  rms(prec ) = 0.17114E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6157
 17.3643  9.8547  3.9197  3.9197  2.3061  2.3061  1.7383  1.7383  1.5153  1.5153
  0.8968  0.8968  1.3799  1.3799  1.1113  1.1113  0.8720  0.8720  0.9794  0.9794
  0.1237  0.1237  0.0533  0.0030  0.0163  0.0129  0.8788  0.5154  0.5154  0.6978
  0.6978  0.3199  0.3199  0.3258  0.3881  0.6394  0.6394  0.5776  0.5776  0.5461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.31505506
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863523.10473944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31361891
  PAW double counting   =     57642.67398299   -57775.57210560
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.67095202
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72552988 eV

  energy without entropy =    -1265.72552988  energy(sigma->0) =    -1265.72552988


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




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


    POTLOK:  cpu time      0.8455: real time      0.8506
    SETDIJ:  cpu time      0.0076: real time      0.0077
     EDDAV:  cpu time    181.7748: real time    183.2607
 BZINTS: Fermi energy:   -4.416627;  640.000000 electrons
         Band energy:-0.777684E+04;  BLOECHL correction:   -0.001781
       DOS:  cpu time      0.0753: real time      0.0757
    CHARGE:  cpu time      8.8945: real time      8.9509
    MIXING:  cpu time      0.0780: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time    191.6757: real time    193.2240

 eigenvalue-minimisations  :  7920
 total energy-change (2. order) : 0.4753610E-04  (-0.3811164E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7774856 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.123643      1.475619     -3.738987 electrons x Angstroem
 Tr[quadrupol]    -11307.612669

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.377174 eV
 added-field ion interaction         88.754404 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13443E-01    rms(broyden)= 0.13443E-01
  rms(prec ) = 0.17989E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6212
 17.1756 10.2464  4.1937  4.1937  2.2552  2.2552  1.9046  1.9046  1.4393  1.4393
  0.8909  0.8909  1.3593  1.3593  1.0817  1.0817  1.0871  1.0871  0.9098  0.9098
  0.0030  0.0171  0.0147  0.0520  0.1138  0.1138  0.8805  0.7418  0.7418  0.5598
  0.5598  0.3563  0.3563  0.7933  0.3011  0.3430  0.6172  0.6172  0.6392  0.4642
  0.5162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.29109616
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.91470880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31355749
  PAW double counting   =     57642.67639394   -57775.57449623
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.83693513
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72548234 eV

  energy without entropy =    -1265.72548234  energy(sigma->0) =    -1265.72548234


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




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


    POTLOK:  cpu time      0.8369: real time      0.8418
    SETDIJ:  cpu time      0.0087: real time      0.0088
     EDDAV:  cpu time    179.4091: real time    180.9913
 BZINTS: Fermi energy:   -4.416744;  640.000000 electrons
         Band energy:-0.777690E+04;  BLOECHL correction:   -0.001769
       DOS:  cpu time      0.0745: real time      0.0749
    CHARGE:  cpu time      8.7137: real time      8.7674
    MIXING:  cpu time      0.0815: real time      0.0820
    --------------------------------------------
      LOOP:  cpu time    189.1245: real time    190.7663

 eigenvalue-minimisations  :  7576
 total energy-change (2. order) : 0.4027470E-04  (-0.3513578E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7779562 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.123077      1.475226     -3.737991 electrons x Angstroem
 Tr[quadrupol]    -11307.597518

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.376974 eV
 added-field ion interaction         88.730770 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14733E-01    rms(broyden)= 0.14733E-01
  rms(prec ) = 0.19720E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6432
 17.2583 10.5892  4.4748  4.4748  2.4135  2.4135  1.9431  1.9431  1.5630  1.5630
  1.3520  1.3520  0.8422  0.8422  1.3287  1.0619  1.0619  0.9399  0.9399  1.0219
  0.1503  0.1503  0.0520  0.0015  0.0151  0.0198  0.8411  0.8411  0.8994  0.2268
  0.3716  0.3716  0.7611  0.7611  0.6360  0.6360  0.6293  0.6293  0.3130  0.4092
  0.4092  0.5125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.26766300
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.82655193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31355535
  PAW double counting   =     57642.66958022   -57775.56769691
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.90160201
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72544207 eV

  energy without entropy =    -1265.72544207  energy(sigma->0) =    -1265.72544207


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




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


    POTLOK:  cpu time      0.8347: real time      0.8397
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time    182.8968: real time    184.4735
 BZINTS: Fermi energy:   -4.416825;  640.000000 electrons
         Band energy:-0.777698E+04;  BLOECHL correction:   -0.001760
       DOS:  cpu time      0.0767: real time      0.0798
    CHARGE:  cpu time      8.8087: real time      8.8723
    MIXING:  cpu time      0.0814: real time      0.0819
    --------------------------------------------
      LOOP:  cpu time    192.7067: real time    194.3556

 eigenvalue-minimisations  :  7956
 total energy-change (2. order) : 0.4059693E-04  (-0.2185773E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7781427 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.122563      1.474869     -3.737086 electrons x Angstroem
 Tr[quadrupol]    -11307.579940

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.376791 eV
 added-field ion interaction         88.709290 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15352E-01    rms(broyden)= 0.15352E-01
  rms(prec ) = 0.20475E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6859
 17.0431 11.6980  5.8412  4.2826  2.5626  2.5626  1.7114  1.7114  1.8079  1.8079
  0.9256  0.9256  1.3404  1.3404  1.3491  1.2540  0.9377  0.9377  1.0656  1.0656
  0.0022  0.0154  0.0198  0.0554  0.1304  0.1304  0.8404  0.8404  0.3273  0.3273
  0.2445  0.8782  0.3195  0.4885  0.4885  0.8134  0.6790  0.6790  0.5128  0.6096
  0.6096  0.6554  0.6554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.24636497
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.72193375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31352444
  PAW double counting   =     57642.67281286   -57775.57093524
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.98484497
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72540147 eV

  energy without entropy =    -1265.72540147  energy(sigma->0) =    -1265.72540147


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




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


    POTLOK:  cpu time      0.8368: real time      0.8433
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time    177.2631: real time    178.7599
 BZINTS: Fermi energy:   -4.416833;  640.000000 electrons
         Band energy:-0.777702E+04;  BLOECHL correction:   -0.001755
       DOS:  cpu time      0.0731: real time      0.0735
    CHARGE:  cpu time      8.9085: real time      8.9631
    MIXING:  cpu time      0.0840: real time      0.0845
    --------------------------------------------
      LOOP:  cpu time    187.1733: real time    188.7322

 eigenvalue-minimisations  :  7552
 total energy-change (2. order) : 0.5467620E-04  (-0.1841788E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7781051 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.121947      1.474440     -3.736001 electrons x Angstroem
 Tr[quadrupol]    -11307.564052

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.376572 eV
 added-field ion interaction         88.683524 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15470E-01    rms(broyden)= 0.15470E-01
  rms(prec ) = 0.20485E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7290
 16.5882 12.9063  6.6161  4.3358  2.5010  2.5010  2.2391  2.2391  1.7561  1.7561
  1.4255  1.4255  0.9284  0.9284  1.1571  1.1571  1.3249  0.9342  0.9342  1.0301
  1.0301  0.1398  0.1398  0.0022  0.0152  0.0197  0.0480  0.7495  0.7495  0.8542
  0.8542  0.8188  0.8188  0.3703  0.3703  0.2605  0.3197  0.6087  0.6087  0.6233
  0.6233  0.4379  0.4379  0.4928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.22081815
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.65776158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31357729
  PAW double counting   =     57642.67655647   -57775.57468921
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.02345813
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72534679 eV

  energy without entropy =    -1265.72534679  energy(sigma->0) =    -1265.72534679


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




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


    POTLOK:  cpu time      0.8333: real time      0.8384
    SETDIJ:  cpu time      0.0078: real time      0.0079
     EDDAV:  cpu time    181.2070: real time    182.7535
 BZINTS: Fermi energy:   -4.416829;  640.000000 electrons
         Band energy:-0.777703E+04;  BLOECHL correction:   -0.001754
       DOS:  cpu time      0.0751: real time      0.0754
    CHARGE:  cpu time      8.8053: real time      8.8598
    MIXING:  cpu time      0.0799: real time      0.0807
    --------------------------------------------
      LOOP:  cpu time    191.0084: real time    192.6157

 eigenvalue-minimisations  :  7760
 total energy-change (2. order) : 0.2417271E-04  (-0.1231730E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7780677 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.121682      1.474256     -3.735535 electrons x Angstroem
 Tr[quadrupol]    -11307.557530

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.376478 eV
 added-field ion interaction         88.672467 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15421E-01    rms(broyden)= 0.15421E-01
  rms(prec ) = 0.20383E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6091
 11.8262 11.8262  6.1939  3.6671  2.4765  2.4765  2.1771  2.1771  1.6657  1.4125
  1.4125  0.9512  0.9512  1.3055  1.3055  1.1575  0.1384  0.1384  0.0054  0.0260
  0.0154  0.0556  0.8682  0.8682  0.1457  0.9392  0.8489  0.8489  0.7495  0.7495
  0.7522  0.5808  0.5808  0.6049  0.6049  0.4572  0.4572  0.3084  0.3084  0.3293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.20985497
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.64307521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31361167
  PAW double counting   =     57642.67958949   -57775.57772853
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.02718522
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72532262 eV

  energy without entropy =    -1265.72532262  energy(sigma->0) =    -1265.72532262


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




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


    POTLOK:  cpu time      0.8292: real time      0.8335
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time    177.5950: real time    179.0362
 BZINTS: Fermi energy:   -4.416610;  640.000000 electrons
         Band energy:-0.777692E+04;  BLOECHL correction:   -0.001768
       DOS:  cpu time      0.0754: real time      0.0768
    CHARGE:  cpu time      8.8135: real time      8.8705
    MIXING:  cpu time      0.0788: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time    187.4008: real time    188.9053

 eigenvalue-minimisations  :  7536
 total energy-change (2. order) : 0.7677358E-04  (-0.5133574E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7772462 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.120991      1.473776     -3.734317 electrons x Angstroem
 Tr[quadrupol]    -11307.548251

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.376233 eV
 added-field ion interaction         88.643560 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13451E-01    rms(broyden)= 0.13451E-01
  rms(prec ) = 0.17564E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6525
 12.8087 12.8087  6.1927  3.6296  2.5166  2.5166  2.1307  2.1307  1.0028  1.0028
  1.4238  1.4238  1.5707  1.3613  1.3613  1.1739  1.1739  1.0581  0.1676  0.1676
  0.0053  0.0262  0.0154  0.0776  0.0776  0.8106  0.8106  0.6877  0.6877  0.8805
  0.5388  0.5388  0.8022  0.7019  0.7019  0.5823  0.5823  0.5637  0.3543  0.3543
  0.3289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.18119345
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.72562163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31387809
  PAW double counting   =     57642.69256908   -57775.59073934
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.91613571
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72524585 eV

  energy without entropy =    -1265.72524585  energy(sigma->0) =    -1265.72524585


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




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


    POTLOK:  cpu time      0.8321: real time      0.8371
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time    181.7343: real time    183.2323
 BZINTS: Fermi energy:   -4.416516;  640.000000 electrons
         Band energy:-0.777687E+04;  BLOECHL correction:   -0.001782
       DOS:  cpu time      0.0754: real time      0.0759
    CHARGE:  cpu time      8.5898: real time      8.6419
    MIXING:  cpu time      0.0794: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time    191.3185: real time    192.8746

 eigenvalue-minimisations  :  7860
 total energy-change (2. order) : 0.3846257E-04  (-0.1816550E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7768266 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.120598      1.473503     -3.733626 electrons x Angstroem
 Tr[quadrupol]    -11307.538767

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.376094 eV
 added-field ion interaction         88.627151 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12202E-01    rms(broyden)= 0.12202E-01
  rms(prec ) = 0.15938E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7350
 14.9037 13.1475  6.5071  3.6048  2.5306  2.5306  2.2677  2.2677  1.8782  1.8782
  1.0690  1.0690  1.4429  1.4429  1.2668  1.2668  1.2984  0.1179  0.1179  0.0052
  0.0240  0.0154  0.0681  0.1899  0.8196  0.8196  1.0534  0.3435  0.3435  0.3352
  0.7990  0.7990  0.8295  0.8295  0.8350  0.4747  0.4747  0.6282  0.6282  0.5699
  0.6891  0.6891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.16492327
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.75469143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31404161
  PAW double counting   =     57642.69585025   -57775.59402868
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.87091262
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72520739 eV

  energy without entropy =    -1265.72520739  energy(sigma->0) =    -1265.72520739


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




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


    POTLOK:  cpu time      0.8240: real time      0.8285
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    186.7571: real time    188.3332
 BZINTS: Fermi energy:   -4.416361;  640.000000 electrons
         Band energy:-0.777691E+04;  BLOECHL correction:   -0.001815
       DOS:  cpu time      0.0649: real time      0.0656
    CHARGE:  cpu time      8.8230: real time      8.8791
    MIXING:  cpu time      0.0797: real time      0.0822
    --------------------------------------------
      LOOP:  cpu time    196.5576: real time    198.1975

 eigenvalue-minimisations  :  8100
 total energy-change (2. order) : 0.7697823E-04  (-0.2638300E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7756711 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.119749      1.472913     -3.732131 electrons x Angstroem
 Tr[quadrupol]    -11307.504947

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375792 eV
 added-field ion interaction         88.591661 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92431E-02    rms(broyden)= 0.92431E-02
  rms(prec ) = 0.11839E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7526
 16.1085 13.2309  6.4922  3.5451  2.6355  2.6355  2.1204  2.1204  2.0661  2.0661
  1.0543  1.0543  1.4445  1.4445  1.2999  1.1233  1.1233  0.8848  0.8848  0.0216
  0.0216  0.0238  0.0159  0.0467  0.1876  0.1876  1.0228  1.0228  0.8578  0.8578
  0.9485  0.2919  0.3136  0.3576  0.4728  0.4728  0.7265  0.7265  0.8207  0.5553
  0.7169  0.6790  0.6790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.12973453
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.68386148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31434137
  PAW double counting   =     57642.70843063   -57775.60661785
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.90676782
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72513041 eV

  energy without entropy =    -1265.72513041  energy(sigma->0) =    -1265.72513041


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




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


    POTLOK:  cpu time      0.8265: real time      0.8309
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time    174.8526: real time    176.3206
 BZINTS: Fermi energy:   -4.416255;  640.000000 electrons
         Band energy:-0.777688E+04;  BLOECHL correction:   -0.001838
       DOS:  cpu time      0.0758: real time      0.0762
    CHARGE:  cpu time      8.7776: real time      8.8306
    MIXING:  cpu time      0.0872: real time      0.0878
    --------------------------------------------
      LOOP:  cpu time    184.6271: real time    186.1536

 eigenvalue-minimisations  :  7264
 total energy-change (2. order) : 0.2529589E-04  (-0.2593431E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7750698 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.119403      1.472673     -3.731522 electrons x Angstroem
 Tr[quadrupol]    -11307.493226

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375670 eV
 added-field ion interaction         88.577210 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74866E-02    rms(broyden)= 0.74866E-02
  rms(prec ) = 0.95412E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8217
 19.9815 12.8031  6.4817  3.7155  2.6304  2.6304  2.1784  2.1784  2.1923  2.1923
  1.0458  1.0458  1.3201  1.3201  1.3145  1.3145  1.3008  0.0940  0.0940  1.1103
  1.1103  0.8165  0.8165  0.0061  0.0153  0.0306  0.0627  0.9032  0.9032  0.7927
  0.7927  0.2783  0.2783  0.3199  0.3591  0.5363  0.5363  0.4839  0.4839  0.8836
  0.8044  0.6888  0.6888  0.6173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.11540659
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.70084679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31451339
  PAW double counting   =     57642.71442672   -57775.61262159
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.87559363
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72510511 eV

  energy without entropy =    -1265.72510511  energy(sigma->0) =    -1265.72510511


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




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


    POTLOK:  cpu time      0.8271: real time      0.8316
    SETDIJ:  cpu time      0.0083: real time      0.0085
     EDDAV:  cpu time    179.8655: real time    181.5392
 BZINTS: Fermi energy:   -4.416201;  640.000000 electrons
         Band energy:-0.777689E+04;  BLOECHL correction:   -0.001860
       DOS:  cpu time      0.0755: real time      0.0758
    CHARGE:  cpu time      8.8306: real time      8.8843
    MIXING:  cpu time      0.0900: real time      0.0908
    --------------------------------------------
      LOOP:  cpu time    189.6970: real time    191.4303

 eigenvalue-minimisations  :  7620
 total energy-change (2. order) : 0.1772004E-04  (-0.1870493E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7746161 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.119124      1.472479     -3.731030 electrons x Angstroem
 Tr[quadrupol]    -11307.478212

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375571 eV
 added-field ion interaction         88.565536 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60356E-02    rms(broyden)= 0.60356E-02
  rms(prec ) = 0.77151E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8228
 19.0154 10.7094  5.5007  4.2575  2.4106  2.4106  2.1261  2.1261  0.8108  1.8311
  1.8311  1.5095  1.5095  1.0205  1.0205  1.3381  1.1132  1.1132  0.0023  0.0172
  0.0204  0.0422  0.0838  0.7200  0.7200  0.8711  0.8711  0.9250  0.7445  0.7445
  0.8529  0.8051  0.8051  0.5966  0.5966  0.4607  0.3699  0.3699  0.3196  0.3196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.10383135
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.67587550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31463816
  PAW double counting   =     57642.72678389   -57775.62499557
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.88907992
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72508739 eV

  energy without entropy =    -1265.72508739  energy(sigma->0) =    -1265.72508739


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




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


    POTLOK:  cpu time      0.8255: real time      0.8308
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time    183.3912: real time    184.9449
 BZINTS: Fermi energy:   -4.416039;  640.000000 electrons
         Band energy:-0.777679E+04;  BLOECHL correction:   -0.001868
       DOS:  cpu time      0.0670: real time      0.0673
    CHARGE:  cpu time      8.8864: real time      8.9397
    MIXING:  cpu time      0.0783: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time    193.2573: real time    194.8706

 eigenvalue-minimisations  :  7824
 total energy-change (2. order) : 0.1256994E-04  (-0.3571752E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7694195 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118911      1.472331     -3.730656 electrons x Angstroem
 Tr[quadrupol]    -11307.472336

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375496 eV
 added-field ion interaction         88.556663 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10818E-01    rms(broyden)= 0.10818E-01
  rms(prec ) = 0.13386E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8005
 19.4269 10.7671  5.7459  4.0699  2.3677  2.3677  0.8517  2.0649  2.0649  1.8846
  1.8846  1.5672  1.5672  0.9690  0.9690  1.3093  1.1242  1.1242  0.0019  0.0201
  0.0175  0.0427  0.0954  0.7487  0.7487  0.8085  0.8085  0.9606  0.8713  0.8043
  0.8043  0.7241  0.7241  0.6142  0.6142  0.4710  0.4710  0.3574  0.3574  0.3042
  0.3225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.09503382
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.77005649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31479601
  PAW double counting   =     57642.73730554   -57775.63553276
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.78623116
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72507482 eV

  energy without entropy =    -1265.72507482  energy(sigma->0) =    -1265.72507482


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




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


    POTLOK:  cpu time      0.8329: real time      0.8379
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time    173.9557: real time    175.4004
 BZINTS: Fermi energy:   -4.416056;  640.000000 electrons
         Band energy:-0.777666E+04;  BLOECHL correction:   -0.001853
       DOS:  cpu time      0.0745: real time      0.0749
    CHARGE:  cpu time      8.6334: real time      8.6874
    MIXING:  cpu time      0.0789: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time    183.5832: real time    185.0882

 eigenvalue-minimisations  :  7372
 total energy-change (2. order) : 0.6069464E-04  (-0.5078165E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7746390 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118290      1.471900     -3.729563 electrons x Angstroem
 Tr[quadrupol]    -11307.473574

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375275 eV
 added-field ion interaction         88.530702 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64184E-02    rms(broyden)= 0.64182E-02
  rms(prec ) = 0.80700E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8303
 20.4122 10.8191  5.7504  3.7875  2.6986  2.6986  1.0120  2.1590  2.0500  2.0500
  1.6893  1.6893  1.4958  1.4958  0.8442  0.8442  1.2491  1.1070  1.1070  0.0019
  0.0198  0.0175  0.0437  0.0878  0.7418  0.7418  1.0163  0.8155  0.8155  0.8595
  0.8329  0.8329  0.7599  0.6253  0.6253  0.6148  0.6148  0.4836  0.3682  0.3682
  0.3043  0.3229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06929231
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.86855581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31510021
  PAW double counting   =     57642.75374686   -57775.65202682
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.66218108
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501413 eV

  energy without entropy =    -1265.72501413  energy(sigma->0) =    -1265.72501413


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




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


    POTLOK:  cpu time      0.8201: real time      0.8247
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time    173.3976: real time    174.8359
 BZINTS: Fermi energy:   -4.416095;  640.000000 electrons
         Band energy:-0.777686E+04;  BLOECHL correction:   -0.001867
       DOS:  cpu time      0.0752: real time      0.0756
    CHARGE:  cpu time      8.5984: real time      8.6508
    MIXING:  cpu time      0.0810: real time      0.0819
    --------------------------------------------
      LOOP:  cpu time    182.9843: real time    184.4809

 eigenvalue-minimisations  :  7172
 total energy-change (2. order) :-0.2102111E-05  (-0.3425482E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7694191 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118225      1.471854     -3.729448 electrons x Angstroem
 Tr[quadrupol]    -11307.439140

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375252 eV
 added-field ion interaction         88.527974 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10671E-01    rms(broyden)= 0.10671E-01
  rms(prec ) = 0.13270E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8805
 22.4546 10.6688  5.7842  3.7892  3.7892  2.2290  2.2290  2.2913  0.6423  1.9530
  1.8456  1.8456  1.6154  1.6154  0.8856  0.8856  1.2354  1.0926  1.0926  0.0029
  0.0174  0.0198  0.0415  0.0893  0.7766  0.7766  0.9448  0.9448  0.9616  0.8119
  0.8119  0.3047  0.3193  0.3686  0.3686  0.6262  0.6262  0.8611  0.7676  0.7676
  0.6080  0.6080  0.4928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06658798
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.67101721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31489233
  PAW double counting   =     57642.74185960   -57775.64009497
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.85685417
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501623 eV

  energy without entropy =    -1265.72501623  energy(sigma->0) =    -1265.72501623


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




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


    POTLOK:  cpu time      0.8346: real time      0.8399
    SETDIJ:  cpu time      0.0086: real time      0.0087
     EDDAV:  cpu time    172.8143: real time    174.2626
 BZINTS: Fermi energy:   -4.416129;  640.000000 electrons
         Band energy:-0.777676E+04;  BLOECHL correction:   -0.001853
       DOS:  cpu time      0.0744: real time      0.0747
    CHARGE:  cpu time      8.8410: real time      8.8961
    MIXING:  cpu time      0.0888: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time    182.6616: real time    184.1715

 eigenvalue-minimisations  :  7200
 total energy-change (2. order) : 0.2291286E-04  (-0.3110651E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7746127 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118036      1.471723     -3.729116 electrons x Angstroem
 Tr[quadrupol]    -11307.448808

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375185 eV
 added-field ion interaction         88.520090 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63946E-02    rms(broyden)= 0.63945E-02
  rms(prec ) = 0.80049E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9270
 24.1511 10.8388  5.8156  4.0870  4.0870  2.4933  2.4933  2.1974  2.1974  0.6720
  1.9093  1.9093  1.4438  1.4438  0.9396  0.9396  1.1581  1.1581  1.2278  0.0024
  0.0194  0.0175  0.0415  0.0842  0.7796  0.7796  1.0890  0.3128  0.3128  0.3532
  0.3532  0.8193  0.8193  0.8780  0.8780  0.6323  0.6323  0.8730  0.7968  0.7968
  0.6988  0.5775  0.5775  0.4994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05877092
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.76369371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31504673
  PAW double counting   =     57642.75808811   -57775.65634926
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.75646631
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72499332 eV

  energy without entropy =    -1265.72499332  energy(sigma->0) =    -1265.72499332


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




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


    POTLOK:  cpu time      0.8272: real time      0.8318
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time    170.7067: real time    172.4406
 BZINTS: Fermi energy:   -4.416116;  640.000000 electrons
         Band energy:-0.777687E+04;  BLOECHL correction:   -0.001867
       DOS:  cpu time      0.0690: real time      0.0694
    CHARGE:  cpu time      8.5884: real time      8.6430
    MIXING:  cpu time      0.0792: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time    180.2787: real time    182.0728

 eigenvalue-minimisations  :  7096
 total energy-change (2. order) :-0.3192807E-05  (-0.2745466E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7694177 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.117990      1.471691     -3.729033 electrons x Angstroem
 Tr[quadrupol]    -11307.424832

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375169 eV
 added-field ion interaction         88.518139 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10561E-01    rms(broyden)= 0.10561E-01
  rms(prec ) = 0.13183E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8707
 22.2698  7.3364  5.2545  5.2545  3.1303  1.1144  2.2944  2.2944  1.9516  1.9516
  1.5446  1.5446  1.4905  1.3243  1.2168  1.2168  1.0779  1.0779  0.0016  0.0194
  0.0194  0.0436  0.0817  0.9406  0.9406  0.8448  0.8448  0.2993  0.2993  0.8660
  0.8660  0.4353  0.4353  0.7589  0.7589  0.6166  0.6166  0.5279  0.6339  0.6339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05683638
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.65312284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31493567
  PAW double counting   =     57642.74931763   -57775.64755119
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.86502238
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72499651 eV

  energy without entropy =    -1265.72499651  energy(sigma->0) =    -1265.72499651


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




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


    POTLOK:  cpu time      0.8441: real time      0.8492
    SETDIJ:  cpu time      0.0086: real time      0.0087
     EDDAV:  cpu time    170.3245: real time    172.0449
 BZINTS: Fermi energy:   -4.416162;  640.000000 electrons
         Band energy:-0.777679E+04;  BLOECHL correction:   -0.001852
       DOS:  cpu time      0.0738: real time      0.0742
    CHARGE:  cpu time      8.7018: real time      8.7546
    MIXING:  cpu time      0.0778: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time    180.0307: real time    181.8104

 eigenvalue-minimisations  :  7048
 total energy-change (2. order) : 0.1774670E-04  (-0.2471373E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7745787 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.117865      1.471604     -3.728814 electrons x Angstroem
 Tr[quadrupol]    -11307.433920

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375125 eV
 added-field ion interaction         88.512930 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63699E-02    rms(broyden)= 0.63698E-02
  rms(prec ) = 0.79324E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8589
 22.2346  7.5261  5.2591  5.2591  3.1535  1.1201  2.2964  2.2964  1.9800  1.9800
  1.5426  1.5426  1.4667  1.4667  1.2002  1.2002  1.1791  1.1791  0.0016  0.0192
  0.0192  0.0421  0.0815  0.8396  0.8396  0.9345  0.9345  0.8388  0.8388  0.2846
  0.3081  0.4704  0.4704  0.8240  0.8240  0.7053  0.7053  0.4949  0.4949  0.6799
  0.6799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05167121
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.72398387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31501827
  PAW double counting   =     57642.75854849   -57775.65680334
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.78903974
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72497876 eV

  energy without entropy =    -1265.72497876  energy(sigma->0) =    -1265.72497876


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




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


    POTLOK:  cpu time      0.8306: real time      0.8355
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time    171.0675: real time    172.4656
 BZINTS: Fermi energy:   -4.416164;  640.000000 electrons
         Band energy:-0.777689E+04;  BLOECHL correction:   -0.001871
       DOS:  cpu time      0.0773: real time      0.0777
    CHARGE:  cpu time      8.8409: real time      8.8961
    MIXING:  cpu time      0.0818: real time      0.0825
    --------------------------------------------
      LOOP:  cpu time    180.9060: real time    182.3653

 eigenvalue-minimisations  :  7124
 total energy-change (2. order) :-0.1763972E-04  (-0.1871262E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7695771 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.117979      1.471683     -3.729014 electrons x Angstroem
 Tr[quadrupol]    -11307.416969

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375165 eV
 added-field ion interaction         88.517679 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10143E-01    rms(broyden)= 0.10143E-01
  rms(prec ) = 0.12617E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8248
 22.3963  7.6009  5.3177  5.3177  3.1197  2.2963  2.2963  1.9743  1.9743  1.6210
  1.6210  0.3734  1.2259  1.2259  1.4001  1.4001  1.1780  1.1780  0.0056  0.0171
  0.0171  0.0644  0.1209  0.1209  0.5270  0.5270  0.8193  0.8193  0.3168  0.9722
  0.8181  0.8181  0.8719  0.8719  0.8698  0.8067  0.8067  0.4910  0.4910  0.6510
  0.6510  0.6489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05638011
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.63237345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31492149
  PAW double counting   =     57642.75524860   -57775.65348337
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.88529999
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72499640 eV

  energy without entropy =    -1265.72499640  energy(sigma->0) =    -1265.72499640


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




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


    POTLOK:  cpu time      0.8377: real time      0.8425
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time    170.0821: real time    171.6972
 BZINTS: Fermi energy:   -4.416189;  640.000000 electrons
         Band energy:-0.777679E+04;  BLOECHL correction:   -0.001849
       DOS:  cpu time      0.0735: real time      0.0740
    CHARGE:  cpu time      8.6885: real time      8.7417
    MIXING:  cpu time      0.0818: real time      0.0823
    --------------------------------------------
      LOOP:  cpu time    179.7721: real time    181.4463

 eigenvalue-minimisations  :  7028
 total energy-change (2. order) : 0.2345967E-04  (-0.2039396E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7746261 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.117808      1.471565     -3.728714 electrons x Angstroem
 Tr[quadrupol]    -11307.426250

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375105 eV
 added-field ion interaction         88.510568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66054E-02    rms(broyden)= 0.66053E-02
  rms(prec ) = 0.81922E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8297
 22.3419  7.5895  5.2090  5.2090  3.2317  0.9245  2.2247  2.2247  2.0242  2.0242
  1.5312  1.5312  1.7985  1.4358  1.4358  1.4856  1.2439  0.0021  0.0181  0.0181
  0.0500  0.0787  0.9444  0.9444  0.2061  1.0631  1.0631  0.2993  0.8336  0.8336
  0.9048  0.9048  0.8067  0.8067  0.5627  0.5627  0.4129  0.8025  0.6808  0.6808
  0.4996  0.6151  0.6151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.04932906
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.71886053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31498001
  PAW double counting   =     57642.75759467   -57775.65584854
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.79177782
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72497294 eV

  energy without entropy =    -1265.72497294  energy(sigma->0) =    -1265.72497294


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




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


    POTLOK:  cpu time      0.8326: real time      0.8374
    SETDIJ:  cpu time      0.0082: real time      0.0083
     EDDAV:  cpu time    171.0456: real time    172.4803
 BZINTS: Fermi energy:   -4.416207;  640.000000 electrons
         Band energy:-0.777691E+04;  BLOECHL correction:   -0.001873
       DOS:  cpu time      0.0730: real time      0.0734
    CHARGE:  cpu time      9.2833: real time      9.6037
    MIXING:  cpu time      0.0846: real time      0.0851
    --------------------------------------------
      LOOP:  cpu time    181.3274: real time    183.0882

 eigenvalue-minimisations  :  7148
 total energy-change (2. order) :-0.1829839E-04  (-0.1637244E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696512 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.117912      1.471637     -3.728896 electrons x Angstroem
 Tr[quadrupol]    -11307.406834

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375141 eV
 added-field ion interaction         88.514885 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98973E-02    rms(broyden)= 0.98973E-02
  rms(prec ) = 0.12315E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8698
 22.8310  6.4427  6.4427  6.3533  1.9822  3.3397  2.2467  2.2467  2.2729  1.5312
  1.5312  1.5710  1.5710  1.5873  1.5873  1.5159  1.2627  1.2627  0.0021  0.0183
  0.0183  0.0461  0.0667  0.1278  0.8795  0.8795  0.2979  0.9913  0.8329  0.8329
  0.8851  0.8851  0.8437  0.8437  0.8581  0.8581  0.5588  0.5588  0.6711  0.6711
  0.3932  0.4789  0.5966  0.5966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05360966
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.60383156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31490185
  PAW double counting   =     57642.75635493   -57775.65459296
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.91104338
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72499124 eV

  energy without entropy =    -1265.72499124  energy(sigma->0) =    -1265.72499124


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




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


    POTLOK:  cpu time      0.8412: real time      0.8461
    SETDIJ:  cpu time      0.0087: real time      0.0087
     EDDAV:  cpu time    172.4075: real time    173.8239
 BZINTS: Fermi energy:   -4.416223;  640.000000 electrons
         Band energy:-0.777681E+04;  BLOECHL correction:   -0.001846
       DOS:  cpu time      0.0784: real time      0.0788
    CHARGE:  cpu time      8.8444: real time      8.8984
    MIXING:  cpu time      0.0809: real time      0.0814
    --------------------------------------------
      LOOP:  cpu time    182.2611: real time    183.7373

 eigenvalue-minimisations  :  7156
 total energy-change (2. order) : 0.1998956E-04  (-0.1616073E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7746655 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.117795      1.471555     -3.728690 electrons x Angstroem
 Tr[quadrupol]    -11307.417758

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375100 eV
 added-field ion interaction         88.509992 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67689E-02    rms(broyden)= 0.67688E-02
  rms(prec ) = 0.83811E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7578
 17.4269  6.9186  5.8915  4.5575  2.3298  2.8439  2.2186  2.2186  2.0295  2.0295
  1.6682  1.6682  1.4725  1.3972  1.3972  1.2220  1.2220  0.0152  0.0370  0.0370
  0.0167  0.0198  0.0885  0.3300  0.3300  0.3566  0.8376  0.8376  0.7322  0.7322
  0.9339  0.8861  0.8861  0.8605  0.6160  0.6160  0.5940  0.7260  0.6306  0.6826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.04875839
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.69862474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31495327
  PAW double counting   =     57642.75652973   -57775.65478452
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.81141358
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72497125 eV

  energy without entropy =    -1265.72497125  energy(sigma->0) =    -1265.72497125


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




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


    POTLOK:  cpu time      0.8367: real time      0.8414
    SETDIJ:  cpu time      0.0076: real time      0.0077
     EDDAV:  cpu time    169.4585: real time    170.9103
 BZINTS: Fermi energy:   -4.416241;  640.000000 electrons
         Band energy:-0.777693E+04;  BLOECHL correction:   -0.001872
       DOS:  cpu time      0.0748: real time      0.0752
    CHARGE:  cpu time      8.8823: real time      8.9376
    MIXING:  cpu time      0.0782: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time    179.3382: real time    180.8508

 eigenvalue-minimisations  :  7068
 total energy-change (2. order) :-0.2001470E-04  (-0.1499180E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7741533 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.117914      1.471638     -3.728901 electrons x Angstroem
 Tr[quadrupol]    -11307.398695

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375142 eV
 added-field ion interaction         88.514994 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50845E-02    rms(broyden)= 0.50845E-02
  rms(prec ) = 0.62690E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7385
 17.5095  6.7842  6.7842  4.5556  2.8722  1.4473  2.2850  2.2850  1.9859  1.9859
  1.4769  1.4769  1.4115  1.4115  1.4595  0.7004  0.7004  1.2133  1.2133  0.8643
  0.8643  0.0000  0.0178  0.0178  0.0471  0.0850  0.2977  0.3480  0.3480  0.7292
  0.7292  0.9297  0.8624  0.8624  0.8574  0.5264  0.6293  0.6293  0.6990  0.6990
  0.6772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05371769
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.58192296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31489454
  PAW double counting   =     57642.75672893   -57775.65497006
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.93304962
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72499127 eV

  energy without entropy =    -1265.72499127  energy(sigma->0) =    -1265.72499127


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




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


    POTLOK:  cpu time      0.8267: real time      0.8316
    SETDIJ:  cpu time      0.0081: real time      0.0082
     EDDAV:  cpu time    183.4838: real time    184.9939
 BZINTS: Fermi energy:   -4.416211;  640.000000 electrons
         Band energy:-0.777692E+04;  BLOECHL correction:   -0.001868
       DOS:  cpu time      0.0743: real time      0.0747
    CHARGE:  cpu time      8.8760: real time      8.9321
    MIXING:  cpu time      0.0811: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time    193.3499: real time    194.9221

 eigenvalue-minimisations  :  7936
 total energy-change (2. order) :-0.9689014E-05  (-0.1163319E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7694731 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118033      1.471721     -3.729111 electrons x Angstroem
 Tr[quadrupol]    -11307.398866

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375184 eV
 added-field ion interaction         88.519971 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10351E-01    rms(broyden)= 0.10350E-01
  rms(prec ) = 0.12935E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7729
 18.3081  7.1093  7.1093  4.5659  2.1260  2.8669  2.2783  2.2783  1.9974  1.9974
  1.5551  1.5551  1.4711  1.3984  1.3984  1.2474  1.2474  1.0967  1.0967  0.0517
  0.0003  0.0178  0.0178  0.0999  0.6662  0.6662  0.3933  0.3933  0.3140  0.3140
  1.0050  0.6715  0.6715  0.8522  0.8522  0.8473  0.5877  0.5877  0.6999  0.6999
  0.6737  0.6737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05865292
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.59683008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31488494
  PAW double counting   =     57642.75500291   -57775.65324338
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.92307848
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72500095 eV

  energy without entropy =    -1265.72500095  energy(sigma->0) =    -1265.72500095


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




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


    POTLOK:  cpu time      0.8324: real time      0.8372
    SETDIJ:  cpu time      0.0085: real time      0.0086
     EDDAV:  cpu time    168.1639: real time    169.5245
 BZINTS: Fermi energy:   -4.416271;  640.000000 electrons
         Band energy:-0.777689E+04;  BLOECHL correction:   -0.001853
       DOS:  cpu time      0.0737: real time      0.0740
    CHARGE:  cpu time      8.7511: real time      8.8034
    MIXING:  cpu time      0.0824: real time      0.0829
    --------------------------------------------
      LOOP:  cpu time    177.9120: real time    179.3306

 eigenvalue-minimisations  :  6936
 total energy-change (2. order) : 0.2028758E-04  (-0.2235405E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7745437 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.117877      1.471612     -3.728835 electrons x Angstroem
 Tr[quadrupol]    -11307.401711

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375129 eV
 added-field ion interaction         88.513425 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62893E-02    rms(broyden)= 0.62892E-02
  rms(prec ) = 0.78159E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8030
 18.2848  7.6898  6.2182  3.5129  4.8554  2.8656  2.3613  2.3613  1.8249  1.8249
  1.9607  1.9607  1.5715  1.5715  1.5491  1.3052  1.3052  1.0456  1.0456  0.0575
  0.0004  0.0175  0.0175  0.0908  0.2997  0.2997  0.7064  0.7064  0.3077  0.3341
  1.0107  0.7404  0.7404  0.9172  0.8640  0.8640  0.5322  0.5322  0.6132  0.7075
  0.7075  0.6747  0.6747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05216223
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.62297628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31495300
  PAW double counting   =     57642.75662013   -57775.65487460
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.89047536
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72498067 eV

  energy without entropy =    -1265.72498067  energy(sigma->0) =    -1265.72498067


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      0.8370: real time      0.8417
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    171.7354: real time    173.1469
 BZINTS: Fermi energy:   -4.416268;  640.000000 electrons
         Band energy:-0.777696E+04;  BLOECHL correction:   -0.001873
       DOS:  cpu time      0.0743: real time      0.0747
    CHARGE:  cpu time      8.8566: real time      8.9110
    MIXING:  cpu time      0.0850: real time      0.0855
    --------------------------------------------
      LOOP:  cpu time    181.5954: real time    183.0671

 eigenvalue-minimisations  :  7192
 total energy-change (2. order) :-0.1708884E-04  (-0.1487953E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696482 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.117987      1.471689     -3.729028 electrons x Angstroem
 Tr[quadrupol]    -11307.390056

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375168 eV
 added-field ion interaction         88.518018 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98871E-02    rms(broyden)= 0.98871E-02
  rms(prec ) = 0.12311E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8210
 18.6103  7.7486  6.7994  3.5982  4.9000  2.9018  2.4834  2.0414  2.0414  2.1186
  2.1186  1.8294  1.8294  1.4473  1.4473  1.1185  1.1185  1.3106  0.0004  0.0176
  0.0176  0.0572  0.0861  1.1744  1.1744  0.2320  0.6990  0.6990  0.3109  0.3588
  0.3588  0.8344  0.8344  0.9169  0.8642  0.8642  0.5080  0.5080  0.6931  0.6931
  0.7499  0.6335  0.6874  0.6874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05671582
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.56101662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31487728
  PAW double counting   =     57642.75632811   -57775.65456927
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.95694330
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72499776 eV

  energy without entropy =    -1265.72499776  energy(sigma->0) =    -1265.72499776


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      0.8344: real time      0.8391
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    169.5789: real time    170.9665
 BZINTS: Fermi energy:   -4.416298;  640.000000 electrons
         Band energy:-0.777688E+04;  BLOECHL correction:   -0.001846
       DOS:  cpu time      0.0716: real time      0.0719
    CHARGE:  cpu time      8.8715: real time      8.9255
    MIXING:  cpu time      0.0810: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time    179.4445: real time    180.8919

 eigenvalue-minimisations  :  7064
 total energy-change (2. order) : 0.2282648E-04  (-0.1662976E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7746893 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.117840      1.471586     -3.728769 electrons x Angstroem
 Tr[quadrupol]    -11307.398606

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375116 eV
 added-field ion interaction         88.511870 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67728E-02    rms(broyden)= 0.67727E-02
  rms(prec ) = 0.84185E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7844
 17.9856  7.4898  3.5651  5.0185  3.0305  2.7199  2.3591  2.3591  2.2616  1.7309
  1.7309  1.7696  1.7696  1.3961  1.2452  1.2452  0.0003  0.0177  0.0177  0.0720
  0.0866  0.9491  0.9491  1.2156  0.1937  0.3181  0.3181  0.3395  1.0694  0.5297
  0.5297  0.9658  0.7136  0.7136  0.8202  0.8202  0.8651  0.7595  0.7595  0.6751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05062056
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.63447086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31492479
  PAW double counting   =     57642.75651165   -57775.65476304
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.87740824
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72497493 eV

  energy without entropy =    -1265.72497493  energy(sigma->0) =    -1265.72497493


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      0.8303: real time      0.8354
    SETDIJ:  cpu time      0.0098: real time      0.0099
     EDDAV:  cpu time    171.3818: real time    172.8453
 BZINTS: Fermi energy:   -4.416293;  640.000000 electrons
         Band energy:-0.777696E+04;  BLOECHL correction:   -0.001870
       DOS:  cpu time      0.0751: real time      0.0755
    CHARGE:  cpu time      8.9074: real time      8.9648
    MIXING:  cpu time      0.0789: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time    181.2834: real time    182.8103

 eigenvalue-minimisations  :  7112
 total energy-change (2. order) :-0.1872214E-04  (-0.1421340E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7741856 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.117950      1.471663     -3.728963 electrons x Angstroem
 Tr[quadrupol]    -11307.384443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375155 eV
 added-field ion interaction         88.516481 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52056E-02    rms(broyden)= 0.52056E-02
  rms(prec ) = 0.64148E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8033
 18.7999  7.5373  3.5243  4.8879  3.7666  2.6730  2.4730  2.4730  2.2386  1.6986
  1.6986  1.8287  1.8287  1.4457  1.2402  1.2402  0.0003  0.0177  0.0177  0.0623
  0.0809  0.9223  0.9223  1.1835  0.8208  0.8208  1.0515  1.0515  0.2133  0.3618
  0.3618  0.3485  0.5531  0.5531  0.5456  0.8762  0.8762  0.7768  0.7768  0.6673
  0.7168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05519235
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.55969645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31489384
  PAW double counting   =     57642.75793001   -57775.65617197
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.95675164
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72499365 eV

  energy without entropy =    -1265.72499365  energy(sigma->0) =    -1265.72499365


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      0.8295: real time      0.8343
    SETDIJ:  cpu time      0.0075: real time      0.0076
     EDDAV:  cpu time    183.2111: real time    184.7241
 BZINTS: Fermi energy:   -4.416263;  640.000000 electrons
         Band energy:-0.777693E+04;  BLOECHL correction:   -0.001871
       DOS:  cpu time      0.0749: real time      0.0754
    CHARGE:  cpu time      8.9000: real time      8.9552
    MIXING:  cpu time      0.0782: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time    193.1011: real time    194.6755

 eigenvalue-minimisations  :  7940
 total energy-change (2. order) :-0.7960829E-05  (-0.8088099E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7695904 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118037      1.471724     -3.729117 electrons x Angstroem
 Tr[quadrupol]    -11307.385984

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375186 eV
 added-field ion interaction         88.520119 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10062E-01    rms(broyden)= 0.10062E-01
  rms(prec ) = 0.12532E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7952
 18.7945  7.7765  3.6059  5.2252  3.9413  2.7179  2.4591  2.4591  2.2294  1.8651
  1.8651  1.6161  1.6161  1.3908  1.3908  1.2415  1.2415  0.0003  0.0180  0.0180
  0.0781  0.0781  0.9810  0.9810  0.8226  0.8226  0.2059  0.3891  0.3891  0.2920
  1.0390  1.0390  0.3667  0.5194  0.5194  0.9195  0.8640  0.7639  0.7639  0.7143
  0.7143  0.6640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05879921
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.58544978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31489343
  PAW double counting   =     57642.75729302   -57775.65553625
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.93461144
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72500161 eV

  energy without entropy =    -1265.72500161  energy(sigma->0) =    -1265.72500161


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      0.8331: real time      0.8380
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time    169.9897: real time    171.7556
 BZINTS: Fermi energy:   -4.416342;  640.000000 electrons
         Band energy:-0.777693E+04;  BLOECHL correction:   -0.001850
       DOS:  cpu time      0.0714: real time      0.0718
    CHARGE:  cpu time      8.5647: real time      8.6187
    MIXING:  cpu time      0.0709: real time      0.0716
    --------------------------------------------
      LOOP:  cpu time    179.5377: real time    181.3636

 eigenvalue-minimisations  :  7092
 total energy-change (2. order) : 0.2432126E-04  (-0.1982132E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7746192 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.117854      1.471596     -3.728794 electrons x Angstroem
 Tr[quadrupol]    -11307.385243

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375121 eV
 added-field ion interaction         88.512451 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65330E-02    rms(broyden)= 0.65329E-02
  rms(prec ) = 0.81199E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8059
 18.8036  8.7283  5.1813  3.7105  3.5694  2.6199  2.3461  2.3461  2.3692  2.3692
  1.6229  1.6229  1.7157  1.7157  1.2658  1.2658  1.3038  1.3038  1.0659  1.0659
  0.0003  0.0182  0.0182  0.0806  0.0806  0.8359  0.8359  0.2012  0.4209  0.4209
  0.2943  0.9873  0.8843  0.8843  0.8708  0.3680  0.5034  0.5034  0.7750  0.6624
  0.6624  0.6643  0.6887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05119596
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.57883909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31489879
  PAW double counting   =     57642.75570995   -57775.65396167
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.93359144
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72497729 eV

  energy without entropy =    -1265.72497729  energy(sigma->0) =    -1265.72497729


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      0.8304: real time      0.8351
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time    171.1178: real time    172.6150
 BZINTS: Fermi energy:   -4.416312;  640.000000 electrons
         Band energy:-0.777697E+04;  BLOECHL correction:   -0.001873
       DOS:  cpu time      0.0734: real time      0.0737
    CHARGE:  cpu time      8.5962: real time      8.6508
    MIXING:  cpu time      0.0846: real time      0.0851
    --------------------------------------------
      LOOP:  cpu time    180.7098: real time    182.2672

 eigenvalue-minimisations  :  7148
 total energy-change (2. order) :-0.2188713E-04  (-0.1615989E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696687 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118003      1.471700     -3.729057 electrons x Angstroem
 Tr[quadrupol]    -11307.376349

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375174 eV
 added-field ion interaction         88.518709 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98261E-02    rms(broyden)= 0.98260E-02
  rms(prec ) = 0.12232E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8349
 19.4060  8.8902  4.1655  5.2057  3.8999  2.5947  2.4613  2.4613  2.1554  2.1554
  2.0244  2.0244  1.7082  1.4614  1.4614  1.4110  1.4110  0.0002  0.0182  0.0182
  0.0778  0.0778  1.0765  1.0765  1.1979  0.2188  0.2856  0.4228  0.4228  0.7977
  0.7977  0.3668  0.8764  0.8764  0.9034  0.9034  0.5011  0.7568  0.7568  0.6797
  0.6797  0.6486  0.7010  0.7010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05740128
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.54395728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31488147
  PAW double counting   =     57642.75722496   -57775.65546875
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.97469107
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72499918 eV

  energy without entropy =    -1265.72499918  energy(sigma->0) =    -1265.72499918


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      0.8404: real time      0.8453
    SETDIJ:  cpu time      0.0078: real time      0.0079
     EDDAV:  cpu time    168.4279: real time    169.8440
 BZINTS: Fermi energy:   -4.416376;  640.000000 electrons
         Band energy:-0.777694E+04;  BLOECHL correction:   -0.001843
       DOS:  cpu time      0.0734: real time      0.0738
    CHARGE:  cpu time      8.7598: real time      8.8191
    MIXING:  cpu time      0.0801: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time    178.1895: real time    179.6709

 eigenvalue-minimisations  :  7004
 total energy-change (2. order) : 0.2593966E-04  (-0.1908013E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7747512 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.117831      1.471580     -3.728754 electrons x Angstroem
 Tr[quadrupol]    -11307.380705

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375113 eV
 added-field ion interaction         88.511513 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69856E-02    rms(broyden)= 0.69855E-02
  rms(prec ) = 0.86770E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7197
 12.3980  8.5937  6.2096  4.2203  3.2535  2.4468  2.4468  2.3508  2.1273  1.7878
  1.7878  1.4539  1.4539  1.6260  1.6260  1.1282  1.1282  0.0002  0.0185  0.0185
  0.0589  0.0832  0.1703  1.2190  1.0868  1.0868  0.7964  0.7964  0.8387  0.8387
  0.8712  0.6327  0.6327  0.3775  0.3775  0.4612  0.4612  0.5172  0.7350  0.6728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05026623
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.57295283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31486299
  PAW double counting   =     57642.75431950   -57775.65257068
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.93850866
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72497324 eV

  energy without entropy =    -1265.72497324  energy(sigma->0) =    -1265.72497324


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      0.8315: real time      0.8376
    SETDIJ:  cpu time      0.0083: real time      0.0084
     EDDAV:  cpu time    169.7658: real time    171.2868
 BZINTS: Fermi energy:   -4.416373;  640.000000 electrons
         Band energy:-0.777704E+04;  BLOECHL correction:   -0.001870
       DOS:  cpu time      0.0736: real time      0.0740
    CHARGE:  cpu time      8.6005: real time      8.6556
    MIXING:  cpu time      0.0789: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time    179.3587: real time    180.9419

 eigenvalue-minimisations  :  7044
 total energy-change (2. order) :-0.2339401E-04  (-0.1805708E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7741992 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.117989      1.471690     -3.729032 electrons x Angstroem
 Tr[quadrupol]    -11307.364169

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375169 eV
 added-field ion interaction         88.518107 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52404E-02    rms(broyden)= 0.52404E-02
  rms(prec ) = 0.64613E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8496
 14.4329  8.5216  5.3042  6.6010  4.2510  3.0536  2.5027  2.2213  2.2213  2.3249
  2.1566  1.6720  1.6720  1.1525  1.1525  1.3110  1.3110  1.1372  1.1372  0.0001
  0.0185  0.0185  0.0580  0.0860  0.1601  0.8793  0.8793  1.0643  0.3716  0.3716
  0.4965  0.4965  0.5940  0.5940  0.9236  0.7848  0.7848  0.8452  0.8452  0.7126
  0.7126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05680481
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.48093585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31488506
  PAW double counting   =     57642.76146843   -57775.65971583
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.03711345
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72499663 eV

  energy without entropy =    -1265.72499663  energy(sigma->0) =    -1265.72499663


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      0.8299: real time      0.8351
    SETDIJ:  cpu time      0.0092: real time      0.0093
     EDDAV:  cpu time    183.3105: real time    184.8631
 BZINTS: Fermi energy:   -4.416357;  640.000000 electrons
         Band energy:-0.777702E+04;  BLOECHL correction:   -0.001874
       DOS:  cpu time      0.0753: real time      0.0757
    CHARGE:  cpu time      9.3112: real time      9.4398
    MIXING:  cpu time      0.0802: real time      0.0808
    --------------------------------------------
      LOOP:  cpu time    193.6165: real time    195.3038

 eigenvalue-minimisations  :  8024
 total energy-change (2. order) :-0.5469425E-05  (-0.7826000E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696939 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118038      1.471724     -3.729119 electrons x Angstroem
 Tr[quadrupol]    -11307.365486

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375186 eV
 added-field ion interaction         88.520170 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97806E-02    rms(broyden)= 0.97805E-02
  rms(prec ) = 0.12158E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8509
 14.2481  8.1660  7.6103  5.8232  4.3507  3.0820  2.4891  2.2291  2.2291  2.3544
  2.1601  1.6736  1.6736  1.1439  1.1439  1.3905  1.3905  1.1538  1.1538  0.0752
  0.0752  0.0001  0.0182  0.0182  0.0995  1.1354  0.9281  0.9281  0.9340  0.3837
  0.3837  0.3996  0.7342  0.7342  0.7716  0.7716  0.7813  0.7813  0.5137  0.5604
  0.5604  0.6862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05885026
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.49917521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31489194
  PAW double counting   =     57642.76082607   -57775.65907486
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.02093052
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72500210 eV

  energy without entropy =    -1265.72500210  energy(sigma->0) =    -1265.72500210


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      0.8356: real time      0.8406
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time    168.9874: real time    170.4269
 BZINTS: Fermi energy:   -4.416397;  640.000000 electrons
         Band energy:-0.777697E+04;  BLOECHL correction:   -0.001847
       DOS:  cpu time      0.0749: real time      0.0752
    CHARGE:  cpu time      8.8522: real time      8.9203
    MIXING:  cpu time      0.0817: real time      0.0822
    --------------------------------------------
      LOOP:  cpu time    178.8389: real time    180.3525

 eigenvalue-minimisations  :  7072
 total energy-change (2. order) : 0.2768228E-04  (-0.1836743E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7746763 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.117833      1.471582     -3.728758 electrons x Angstroem
 Tr[quadrupol]    -11307.371125

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375114 eV
 added-field ion interaction         88.511598 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67152E-02    rms(broyden)= 0.67151E-02
  rms(prec ) = 0.83490E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8537
 14.2378  9.0877  7.7052  4.8665  5.0869  3.1674  2.7286  2.4528  2.0627  2.0627
  2.1774  1.7253  1.7253  1.1563  1.1563  1.2607  1.2607  1.2977  1.2977  1.0686
  1.0686  0.0002  0.0402  0.0160  0.0185  0.0878  0.1696  0.5557  0.5557  0.3537
  0.3537  0.9038  0.8762  0.8762  0.8421  0.8421  0.7601  0.7601  0.4967  0.4967
  0.7760  0.6375  0.6375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05035049
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.54538640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31485117
  PAW double counting   =     57642.75283563   -57775.65108695
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7776.96614858
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72497442 eV

  energy without entropy =    -1265.72497442  energy(sigma->0) =    -1265.72497442


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      0.8353: real time      0.8399
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time    171.5505: real time    173.1761
 BZINTS: Fermi energy:   -4.416378;  640.000000 electrons
         Band energy:-0.777702E+04;  BLOECHL correction:   -0.001870
       DOS:  cpu time      0.0693: real time      0.0697
    CHARGE:  cpu time      8.5528: real time      8.6060
    MIXING:  cpu time      0.0867: real time      0.0873
    --------------------------------------------
      LOOP:  cpu time    181.1031: real time    182.7875

 eigenvalue-minimisations  :  7164
 total energy-change (2. order) :-0.2603256E-04  (-0.1504143E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7741932 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118030      1.471719     -3.729105 electrons x Angstroem
 Tr[quadrupol]    -11307.361439

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375183 eV
 added-field ion interaction         88.519840 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52440E-02    rms(broyden)= 0.52440E-02
  rms(prec ) = 0.64579E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8472
 14.2388  9.0916  8.4597  4.6496  5.0782  3.1450  2.7340  2.4680  2.1652  2.1652
  2.1752  1.7319  1.7319  1.2133  1.2133  1.2450  1.2450  1.3633  0.9937  0.9937
  1.2526  0.0706  0.0706  0.0002  0.0171  0.0171  0.1568  0.5437  0.5437  0.3592
  0.3592  0.9846  0.9846  0.4807  0.8161  0.8161  0.8605  0.6453  0.6453  0.7570
  0.7570  0.6256  0.7312  0.6800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05852280
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.49902373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31486910
  PAW double counting   =     57642.75888364   -57775.65713040
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.02073208
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72500045 eV

  energy without entropy =    -1265.72500045  energy(sigma->0) =    -1265.72500045


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      0.8329: real time      0.8376
    SETDIJ:  cpu time      0.0087: real time      0.0087
     EDDAV:  cpu time    185.3370: real time    186.8876
 BZINTS: Fermi energy:   -4.416378;  640.000000 electrons
         Band energy:-0.777704E+04;  BLOECHL correction:   -0.001873
       DOS:  cpu time      0.0751: real time      0.0755
    CHARGE:  cpu time      8.8956: real time      8.9504
    MIXING:  cpu time      0.0799: real time      0.0804
    --------------------------------------------
      LOOP:  cpu time    195.2292: real time    196.8403

 eigenvalue-minimisations  :  8084
 total energy-change (2. order) :-0.3692810E-05  (-0.8358933E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696623 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118064      1.471742     -3.729164 electrons x Angstroem
 Tr[quadrupol]    -11307.358427

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375195 eV
 added-field ion interaction         88.521233 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98792E-02    rms(broyden)= 0.98792E-02
  rms(prec ) = 0.12283E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8154
 11.8454  8.6452  8.6452  4.9286  3.8044  3.3403  2.4426  2.1960  2.1960  2.0093
  1.8034  1.4136  1.4136  1.2048  1.2048  1.3075  1.3075  0.9713  0.9713  1.0902
  1.0902  0.0769  0.0769  0.0002  0.0152  0.0152  0.0984  0.3469  0.3784  0.3784
  0.8017  0.8017  0.8670  0.8670  0.5342  0.7289  0.7289  0.6655  0.6655  0.7364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05990347
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.48540570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31488216
  PAW double counting   =     57642.75970932   -57775.65795862
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.03574500
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72500414 eV

  energy without entropy =    -1265.72500414  energy(sigma->0) =    -1265.72500414


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      0.8403: real time      0.8458
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time    171.0233: real time    172.4883
 BZINTS: Fermi energy:   -4.416423;  640.000000 electrons
         Band energy:-0.777701E+04;  BLOECHL correction:   -0.001852
       DOS:  cpu time      0.0762: real time      0.0766
    CHARGE:  cpu time      8.8340: real time      8.8890
    MIXING:  cpu time      0.0772: real time      0.0777
    --------------------------------------------
      LOOP:  cpu time    180.8599: real time    182.3863

 eigenvalue-minimisations  :  7128
 total energy-change (2. order) : 0.2741138E-04  (-0.1775720E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7745631 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.117840      1.471587     -3.728770 electrons x Angstroem
 Tr[quadrupol]    -11307.359216

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375116 eV
 added-field ion interaction         88.511887 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63722E-02    rms(broyden)= 0.63721E-02
  rms(prec ) = 0.79065E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8350
 11.7392  9.2260  9.2260  5.0523  3.4243  3.4243  2.8263  2.2202  2.2202  2.1732
  1.6200  1.6200  1.0234  1.0234  1.2408  1.2408  1.3590  1.2990  1.2990  1.0215
  1.0215  0.9011  0.9011  0.0689  0.0689  0.0002  0.0151  0.0151  0.1032  0.3474
  0.3847  0.3847  1.0006  0.8772  0.8772  0.7270  0.7270  0.5960  0.5960  0.7332
  0.6096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05063758
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.49927552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31486918
  PAW double counting   =     57642.75591441   -57775.65416506
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.01256754
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72497673 eV

  energy without entropy =    -1265.72497673  energy(sigma->0) =    -1265.72497673


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      0.8449: real time      0.8500
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time    171.4436: real time    172.9141
 BZINTS: Fermi energy:   -4.416422;  640.000000 electrons
         Band energy:-0.777705E+04;  BLOECHL correction:   -0.001865
       DOS:  cpu time      0.0719: real time      0.0725
    CHARGE:  cpu time      8.8777: real time      8.9331
    MIXING:  cpu time      0.0806: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time    181.3264: real time    182.8589

 eigenvalue-minimisations  :  7152
 total energy-change (2. order) :-0.1994136E-04  (-0.1125645E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7743061 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118012      1.471706     -3.729073 electrons x Angstroem
 Tr[quadrupol]    -11307.353720

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375177 eV
 added-field ion interaction         88.519083 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55429E-02    rms(broyden)= 0.55429E-02
  rms(prec ) = 0.68634E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8612
 11.7099 11.7099  9.1094  3.2946  3.9703  3.2637  3.2637  2.1893  2.1893  2.1834
  1.8632  1.3184  1.3184  1.6118  1.6118  1.3818  1.3818  0.9866  0.9866  1.0968
  1.0968  0.0001  0.0157  0.0157  0.0873  0.0873  0.1335  0.8060  0.8060  1.0412
  0.3798  0.3798  0.3468  0.5923  0.5923  0.5471  0.8062  0.8062  0.9247  0.8205
  0.7217  0.7217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05777245
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.46899121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31487455
  PAW double counting   =     57642.75830447   -57775.65655268
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.05001447
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72499667 eV

  energy without entropy =    -1265.72499667  energy(sigma->0) =    -1265.72499667


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      0.8304: real time      0.8350
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time    177.0861: real time    178.5381
 BZINTS: Fermi energy:   -4.416400;  640.000000 electrons
         Band energy:-0.777705E+04;  BLOECHL correction:   -0.001873
       DOS:  cpu time      0.0703: real time      0.0707
    CHARGE:  cpu time      8.8475: real time      8.9043
    MIXING:  cpu time      0.0825: real time      0.0830
    --------------------------------------------
      LOOP:  cpu time    186.9289: real time    188.4433

 eigenvalue-minimisations  :  7540
 total energy-change (2. order) :-0.9815325E-05  (-0.6918528E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696627 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118092      1.471762     -3.729213 electrons x Angstroem
 Tr[quadrupol]    -11307.352134

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375205 eV
 added-field ion interaction         88.522401 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98784E-02    rms(broyden)= 0.98783E-02
  rms(prec ) = 0.12280E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8485
 11.8766 11.8766  9.1111  3.3381  3.8563  3.3669  3.3669  2.1289  2.1289  2.1821
  1.8592  1.7301  1.7301  1.3852  1.3852  1.4037  1.4037  0.9461  0.9461  1.0815
  1.0815  0.0001  0.0156  0.0156  0.0919  0.0919  0.0896  0.8481  0.8481  0.4849
  0.4849  0.3526  0.3526  1.0348  0.7931  0.7931  0.9258  0.5409  0.6057  0.6057
  0.8204  0.7518  0.7518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06106245
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.47228284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31487819
  PAW double counting   =     57642.75909929   -57775.65734764
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.05002615
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72500649 eV

  energy without entropy =    -1265.72500649  energy(sigma->0) =    -1265.72500649


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      0.8345: real time      0.8398
    SETDIJ:  cpu time      0.0092: real time      0.0093
     EDDAV:  cpu time    170.1521: real time    171.6200
 BZINTS: Fermi energy:   -4.416453;  640.000000 electrons
         Band energy:-0.777702E+04;  BLOECHL correction:   -0.001848
       DOS:  cpu time      0.0746: real time      0.0751
    CHARGE:  cpu time      8.6644: real time      8.7355
    MIXING:  cpu time      0.0839: real time      0.0845
    --------------------------------------------
      LOOP:  cpu time    179.8188: real time    181.3642

 eigenvalue-minimisations  :  7032
 total energy-change (2. order) : 0.3145286E-04  (-0.1910373E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7746327 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.117834      1.471583     -3.728760 electrons x Angstroem
 Tr[quadrupol]    -11307.353718

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375114 eV
 added-field ion interaction         88.511640 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66081E-02    rms(broyden)= 0.66080E-02
  rms(prec ) = 0.81984E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8637
 11.6543 11.6543 10.6283  3.4827  3.7873  3.7873  3.4054  2.0176  2.0176  2.0745
  2.0745  1.8153  1.4062  1.4062  1.6420  1.5432  1.5432  0.9785  0.9785  0.8911
  0.8911  0.0001  0.0157  0.0157  0.0983  0.0983  0.0838  0.4108  0.4108  1.0733
  1.0733  0.3540  0.3540  0.8440  0.8440  0.5066  0.6505  0.6505  0.9234  0.9234
  0.6248  0.8096  0.8096  0.7488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05039254
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.48687400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31486072
  PAW double counting   =     57642.75493951   -57775.65318825
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.02471577
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72497504 eV

  energy without entropy =    -1265.72497504  energy(sigma->0) =    -1265.72497504


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      0.8400: real time      0.8450
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time    170.3941: real time    171.8221
 BZINTS: Fermi energy:   -4.416430;  640.000000 electrons
         Band energy:-0.777706E+04;  BLOECHL correction:   -0.001871
       DOS:  cpu time      0.0752: real time      0.0756
    CHARGE:  cpu time      8.5386: real time      8.5921
    MIXING:  cpu time      0.0801: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time    179.9358: real time    181.4236

 eigenvalue-minimisations  :  7124
 total energy-change (2. order) :-0.2865330E-04  (-0.1506756E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7741977 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118069      1.471746     -3.729172 electrons x Angstroem
 Tr[quadrupol]    -11307.346820

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375197 eV
 added-field ion interaction         88.521441 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51701E-02    rms(broyden)= 0.51701E-02
  rms(prec ) = 0.64056E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7435
 11.5327  8.5979  4.9631  4.9631  3.4047  4.0632  2.6491  2.2508  1.9080  1.9080
  1.6241  1.6241  1.6760  1.6760  1.2588  1.2588  0.9370  0.9370  1.2848  0.8924
  0.8924  0.0001  0.0145  0.0172  0.0904  0.0904  0.0773  0.9982  0.9982  0.7192
  0.7192  0.8430  0.8430  0.7629  0.7629  0.3699  0.3699  0.6941  0.5345  0.5345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06010967
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.45894744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31486844
  PAW double counting   =     57642.75829772   -57775.65654521
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.06239707
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72500369 eV

  energy without entropy =    -1265.72500369  energy(sigma->0) =    -1265.72500369


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      0.8336: real time      0.8385
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time    185.3629: real time    186.9772
 BZINTS: Fermi energy:   -4.416420;  640.000000 electrons
         Band energy:-0.777704E+04;  BLOECHL correction:   -0.001872
       DOS:  cpu time      0.0754: real time      0.0758
    CHARGE:  cpu time      8.8362: real time      8.8952
    MIXING:  cpu time      0.0777: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time    195.1941: real time    196.8735

 eigenvalue-minimisations  :  8048
 total energy-change (2. order) :-0.5441951E-05  (-0.6616264E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7741856 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118128      1.471786     -3.729276 electrons x Angstroem
 Tr[quadrupol]    -11307.349231

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375218 eV
 added-field ion interaction         88.523903 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51173E-02    rms(broyden)= 0.51173E-02
  rms(prec ) = 0.63466E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7300
 11.6511  8.8727  5.5689  5.1201  3.9216  2.4567  2.7296  2.1324  1.9820  1.9820
  1.9747  1.3549  1.3549  1.5517  1.2131  1.2131  0.9570  0.9570  1.3379  1.2909
  1.2909  0.5045  0.5045  0.0000  0.0155  0.0155  0.0714  0.0714  0.8975  0.8975
  0.8373  0.8373  0.6764  0.6764  0.3591  0.3591  0.5199  0.5199  0.8538  0.6395
  0.7603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06255171
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.48003486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31485962
  PAW double counting   =     57642.75663209   -57775.65487817
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.04374973
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72500913 eV

  energy without entropy =    -1265.72500913  energy(sigma->0) =    -1265.72500913


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      0.8296: real time      0.8344
    SETDIJ:  cpu time      0.0081: real time      0.0082
     EDDAV:  cpu time    178.9170: real time    180.5276
 BZINTS: Fermi energy:   -4.416420;  640.000000 electrons
         Band energy:-0.777705E+04;  BLOECHL correction:   -0.001873
       DOS:  cpu time      0.0756: real time      0.0760
    CHARGE:  cpu time      8.8520: real time      8.9075
    MIXING:  cpu time      0.0812: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time    188.7634: real time    190.4352

 eigenvalue-minimisations  :  7604
 total energy-change (2. order) :-0.3843801E-05  (-0.5670576E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696562 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118168      1.471815     -3.729347 electrons x Angstroem
 Tr[quadrupol]    -11307.347078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375232 eV
 added-field ion interaction         88.525589 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99246E-02    rms(broyden)= 0.99245E-02
  rms(prec ) = 0.12325E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7108
 11.7201  8.8806  5.3429  5.3429  3.8649  1.8364  2.6926  2.2711  2.2711  2.0578
  1.7527  1.7527  0.8100  0.8100  1.5517  1.3599  1.3599  1.1244  1.1244  1.2601
  1.2601  0.9462  0.9462  0.0789  0.0789  0.0000  0.0147  0.0163  1.1882  0.3288
  0.3749  0.3749  0.4362  0.6316  0.6316  0.6999  0.6999  0.8861  0.8861  0.6391
  0.7859  0.7632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06422277
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.47231112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31485147
  PAW double counting   =     57642.75548375   -57775.65373019
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.05313987
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501298 eV

  energy without entropy =    -1265.72501298  energy(sigma->0) =    -1265.72501298


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      0.8351: real time      0.8402
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time    169.9265: real time    171.3906
 BZINTS: Fermi energy:   -4.416470;  640.000000 electrons
         Band energy:-0.777706E+04;  BLOECHL correction:   -0.001856
       DOS:  cpu time      0.0707: real time      0.0711
    CHARGE:  cpu time      8.7766: real time      8.8330
    MIXING:  cpu time      0.0814: real time      0.0820
    --------------------------------------------
      LOOP:  cpu time    179.6980: real time    181.2245

 eigenvalue-minimisations  :  7128
 total energy-change (2. order) : 0.3382051E-04  (-0.1467286E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7744834 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.117854      1.471596     -3.728794 electrons x Angstroem
 Tr[quadrupol]    -11307.343164

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375121 eV
 added-field ion interaction         88.512456 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61256E-02    rms(broyden)= 0.61255E-02
  rms(prec ) = 0.75911E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7357
 11.7106  9.1004  5.4902  5.4902  3.1203  3.7221  2.5109  2.3812  2.3812  1.9479
  1.9479  1.7549  1.7549  1.6645  1.6645  1.0730  1.0730  1.1959  1.1959  0.3179
  0.3179  1.1179  1.1179  0.0001  0.0148  0.0148  0.0798  0.0528  1.1743  0.3292
  0.3753  0.3753  0.6399  0.6399  0.8640  0.8640  0.8876  0.8876  0.4799  0.8032
  0.8032  0.6889  0.6111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05120105
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.45639331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31486957
  PAW double counting   =     57642.75642911   -57775.65467910
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.05601669
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72497916 eV

  energy without entropy =    -1265.72497916  energy(sigma->0) =    -1265.72497916


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      0.8380: real time      0.8430
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time    170.9099: real time    172.4875
 BZINTS: Fermi energy:   -4.416452;  640.000000 electrons
         Band energy:-0.777707E+04;  BLOECHL correction:   -0.001872
       DOS:  cpu time      0.0750: real time      0.0755
    CHARGE:  cpu time      8.6208: real time      8.6741
    MIXING:  cpu time      0.0871: real time      0.0878
    --------------------------------------------
      LOOP:  cpu time    180.5382: real time    182.1753

 eigenvalue-minimisations  :  7140
 total energy-change (2. order) :-0.2848229E-04  (-0.1110973E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7741935 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118112      1.471776     -3.729249 electrons x Angstroem
 Tr[quadrupol]    -11307.340897

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375212 eV
 added-field ion interaction         88.523261 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51320E-02    rms(broyden)= 0.51320E-02
  rms(prec ) = 0.63697E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7977
 11.2399 11.2399  5.5727  5.5727  2.6625  2.6625  3.7020  2.8268  2.4735  2.4735
  2.0985  1.7677  1.7677  1.7377  1.7377  1.4794  1.0869  1.0869  1.2079  1.2079
  1.0301  1.0301  0.1138  1.1713  1.0039  1.0039  0.0001  0.0142  0.0170  0.0781
  0.0817  0.3169  0.3169  0.3779  0.3779  0.8116  0.8116  0.8435  0.8435  0.7997
  0.5128  0.7143  0.6129  0.6129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06191514
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.45123624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31485287
  PAW double counting   =     57642.75691266   -57775.65515862
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.07190365
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72500764 eV

  energy without entropy =    -1265.72500764  energy(sigma->0) =    -1265.72500764


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      0.8315: real time      0.8363
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time    184.3889: real time    186.0280
 BZINTS: Fermi energy:   -4.416445;  640.000000 electrons
         Band energy:-0.777708E+04;  BLOECHL correction:   -0.001872
       DOS:  cpu time      0.0687: real time      0.0690
    CHARGE:  cpu time      8.5883: real time      8.6433
    MIXING:  cpu time      0.0812: real time      0.0819
    --------------------------------------------
      LOOP:  cpu time    193.9659: real time    195.6659

 eigenvalue-minimisations  :  7940
 total energy-change (2. order) :-0.3384892E-05  (-0.6215552E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696245 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118148      1.471801     -3.729313 electrons x Angstroem
 Tr[quadrupol]    -11307.338301

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375225 eV
 added-field ion interaction         88.524770 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10010E-01    rms(broyden)= 0.10010E-01
  rms(prec ) = 0.12440E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7594
 12.3947  9.1117  5.2193  3.6686  3.0000  3.0000  2.3042  2.3042  0.7694  2.0666
  2.0666  2.1635  2.1635  1.3868  1.3868  1.6807  1.6807  1.0921  1.0921  1.1107
  1.1107  1.2117  0.3568  0.3568  0.0001  0.0162  0.0107  0.0561  0.0867  0.8471
  0.8471  0.3816  0.3816  0.7764  0.7764  0.8455  0.8455  0.5585  0.6246  0.6246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06341082
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.44899964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31484866
  PAW double counting   =     57642.75574184   -57775.65398785
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.07563506
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501102 eV

  energy without entropy =    -1265.72501102  energy(sigma->0) =    -1265.72501102


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      0.8375: real time      0.8423
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time    171.2525: real time    172.7139
 BZINTS: Fermi energy:   -4.416475;  640.000000 electrons
         Band energy:-0.777707E+04;  BLOECHL correction:   -0.001866
       DOS:  cpu time      0.0748: real time      0.0752
    CHARGE:  cpu time      8.7665: real time      8.8214
    MIXING:  cpu time      0.0785: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time    181.0172: real time    182.5393

 eigenvalue-minimisations  :  7148
 total energy-change (2. order) : 0.9295181E-05  (-0.1022256E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7742952 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118069      1.471746     -3.729174 electrons x Angstroem
 Tr[quadrupol]    -11307.337330

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375197 eV
 added-field ion interaction         88.521470 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54662E-02    rms(broyden)= 0.54661E-02
  rms(prec ) = 0.67876E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7579
 12.5485  9.1054  5.3288  3.6578  3.0414  3.0414  2.4219  2.4219  2.0774  2.0774
  2.1700  2.1700  0.6007  1.9994  1.4260  1.4260  1.6184  1.0589  1.0589  1.2806
  1.1350  1.1350  0.3624  0.3624  0.0001  0.0105  0.0164  0.0686  0.0686  0.8308
  0.8308  0.3828  0.3828  0.8129  0.8129  0.9267  0.8812  0.6848  0.6848  0.5584
  0.5938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06013899
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.44965025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31484936
  PAW double counting   =     57642.75508042   -57775.65332716
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.07170330
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72500173 eV

  energy without entropy =    -1265.72500173  energy(sigma->0) =    -1265.72500173


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      0.8344: real time      0.8395
    SETDIJ:  cpu time      0.0086: real time      0.0087
     EDDAV:  cpu time    170.1508: real time    171.6955
 BZINTS: Fermi energy:   -4.416478;  640.000000 electrons
         Band energy:-0.777708E+04;  BLOECHL correction:   -0.001869
       DOS:  cpu time      0.0738: real time      0.0742
    CHARGE:  cpu time      8.8626: real time      8.9265
    MIXING:  cpu time      0.0807: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time    180.0110: real time    181.6258

 eigenvalue-minimisations  :  6992
 total energy-change (2. order) :-0.4842528E-05  (-0.7835400E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7742394 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118111      1.471775     -3.729247 electrons x Angstroem
 Tr[quadrupol]    -11307.335571

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375212 eV
 added-field ion interaction         88.523209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52835E-02    rms(broyden)= 0.52835E-02
  rms(prec ) = 0.65596E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7912
 12.5621  9.1228  5.7516  5.1204  3.4819  2.4537  2.4537  0.8155  2.6551  2.1447
  2.1447  2.1604  2.1604  2.0376  1.5139  1.5139  1.1029  1.1029  1.4815  1.4203
  1.1445  1.1445  0.3266  0.3266  0.0440  0.0001  0.0160  0.0109  0.0757  0.8224
  0.8224  0.8560  0.8560  0.8485  0.8249  0.8249  0.3746  0.3746  0.4327  0.7389
  0.5965  0.5679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06186338
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.43979992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31484982
  PAW double counting   =     57642.75611260   -57775.65435751
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.08328515
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72500657 eV

  energy without entropy =    -1265.72500657  energy(sigma->0) =    -1265.72500657


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      0.8313: real time      0.8366
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time    179.3308: real time    180.8436
 BZINTS: Fermi energy:   -4.416471;  640.000000 electrons
         Band energy:-0.777709E+04;  BLOECHL correction:   -0.001874
       DOS:  cpu time      0.0748: real time      0.0752
    CHARGE:  cpu time      8.6762: real time      8.7305
    MIXING:  cpu time      0.0834: real time      0.0840
    --------------------------------------------
      LOOP:  cpu time    189.0046: real time    190.5779

 eigenvalue-minimisations  :  7504
 total energy-change (2. order) :-0.4532863E-05  (-0.5720886E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696862 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118145      1.471798     -3.729306 electrons x Angstroem
 Tr[quadrupol]    -11307.333746

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375224 eV
 added-field ion interaction         88.524619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98354E-02    rms(broyden)= 0.98353E-02
  rms(prec ) = 0.12210E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7933
 13.0739  9.1503  5.9353  5.9353  3.5737  2.9042  2.9042  0.8159  2.3381  1.9647
  1.9647  2.1522  1.9999  1.9999  1.4557  1.4557  1.1032  1.1032  1.4844  1.4155
  1.1468  1.1468  0.1107  0.1107  0.0001  0.0122  0.0160  0.0793  0.7371  0.7371
  0.3933  0.3933  0.8536  0.8536  0.3762  0.3762  0.7720  0.7720  0.8481  0.8481
  0.6260  0.6260  0.5461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06326101
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.43796590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31484546
  PAW double counting   =     57642.75581793   -57775.65406305
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.08651676
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501110 eV

  energy without entropy =    -1265.72501110  energy(sigma->0) =    -1265.72501110


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      0.8403: real time      0.8452
    SETDIJ:  cpu time      0.0079: real time      0.0080
     EDDAV:  cpu time    171.9252: real time    173.6338
 BZINTS: Fermi energy:   -4.416494;  640.000000 electrons
         Band energy:-0.777707E+04;  BLOECHL correction:   -0.001859
       DOS:  cpu time      0.0700: real time      0.0704
    CHARGE:  cpu time      8.8759: real time      8.9320
    MIXING:  cpu time      0.0858: real time      0.0863
    --------------------------------------------
      LOOP:  cpu time    181.8051: real time    183.5757

 eigenvalue-minimisations  :  7124
 total energy-change (2. order) : 0.2087909E-04  (-0.1109490E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7744064 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.117964      1.471673     -3.728988 electrons x Angstroem
 Tr[quadrupol]    -11307.333969

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375160 eV
 added-field ion interaction         88.517070 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58939E-02    rms(broyden)= 0.58938E-02
  rms(prec ) = 0.72937E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7906
 13.3111  9.3752  5.5888  5.5888  4.3482  2.7819  2.7819  1.1821  2.3936  2.1230
  2.1230  2.1759  2.0248  2.0248  1.5238  1.5238  1.0707  1.0707  1.4260  1.4005
  0.8114  0.8114  1.0464  1.0464  0.1189  0.1189  0.0001  0.0167  0.0116  0.0819
  0.3908  0.3908  0.8561  0.8561  0.8209  0.8209  0.8617  0.7761  0.7237  0.6241
  0.6241  0.3813  0.3813  0.3759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05577591
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.44955873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31485267
  PAW double counting   =     57642.75585152   -57775.65409819
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.06742361
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72499022 eV

  energy without entropy =    -1265.72499022  energy(sigma->0) =    -1265.72499022


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      0.8300: real time      0.8350
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time    170.8028: real time    172.3114
 BZINTS: Fermi energy:   -4.416496;  640.000000 electrons
         Band energy:-0.777709E+04;  BLOECHL correction:   -0.001870
       DOS:  cpu time      0.0747: real time      0.0751
    CHARGE:  cpu time      8.7079: real time      8.7635
    MIXING:  cpu time      0.0805: real time      0.0816
    --------------------------------------------
      LOOP:  cpu time    180.5062: real time    182.0769

 eigenvalue-minimisations  :  7096
 total energy-change (2. order) :-0.1812947E-04  (-0.9128920E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7742291 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118128      1.471787     -3.729278 electrons x Angstroem
 Tr[quadrupol]    -11307.330010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375218 eV
 added-field ion interaction         88.523941 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52221E-02    rms(broyden)= 0.52221E-02
  rms(prec ) = 0.64950E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8727
 13.6113  7.1353  6.4227  6.4227  2.8459  4.1650  2.8673  2.4827  2.4827  2.1292
  2.1292  1.8030  1.8030  1.5760  1.5760  1.3857  1.3857  1.0768  1.0768  0.9128
  0.9128  0.9976  0.9976  0.6078  0.6078  0.9034  0.7894  0.7894  0.6940  0.6940
  0.4711  0.3794  0.3228  0.2037  0.0714  0.0714  0.0735  0.0000  0.0213  0.0102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06258882
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.42992687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31483693
  PAW double counting   =     57642.75505174   -57775.65329613
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.09387306
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72500835 eV

  energy without entropy =    -1265.72500835  energy(sigma->0) =    -1265.72500835


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      0.8336: real time      0.8383
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time    184.7681: real time    186.3676
 BZINTS: Fermi energy:   -4.416492;  640.000000 electrons
         Band energy:-0.777709E+04;  BLOECHL correction:   -0.001873
       DOS:  cpu time      0.0709: real time      0.0713
    CHARGE:  cpu time      8.5748: real time      8.6359
    MIXING:  cpu time      0.0767: real time      0.0776
    --------------------------------------------
      LOOP:  cpu time    194.3322: real time    195.9988

 eigenvalue-minimisations  :  8020
 total energy-change (2. order) :-0.2320390E-05  (-0.5700861E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7741696 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118143      1.471797     -3.729304 electrons x Angstroem
 Tr[quadrupol]    -11307.328895

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375223 eV
 added-field ion interaction         88.524559 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50512E-02    rms(broyden)= 0.50512E-02
  rms(prec ) = 0.62703E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9032
 13.8231  7.7882  6.8664  6.8664  2.7783  4.2879  2.8588  2.4704  2.4704  2.1723
  2.1331  1.7915  1.7915  1.7909  1.4225  1.4225  1.5508  1.0672  1.0672  0.9157
  0.9157  0.1455  0.1455  0.0534  0.0000  0.0190  0.0101  0.0925  1.0948  1.0948
  0.7454  0.7454  0.9849  0.8660  0.8660  0.3681  0.3681  0.4642  0.4642  0.7023
  0.5487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06320134
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.42956882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31484101
  PAW double counting   =     57642.75527692   -57775.65352164
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.09484969
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501067 eV

  energy without entropy =    -1265.72501067  energy(sigma->0) =    -1265.72501067


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      0.8353: real time      0.8400
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time    176.4908: real time    178.0613
 BZINTS: Fermi energy:   -4.416487;  640.000000 electrons
         Band energy:-0.777709E+04;  BLOECHL correction:   -0.001873
       DOS:  cpu time      0.0765: real time      0.0771
    CHARGE:  cpu time      8.5952: real time      8.6503
    MIXING:  cpu time      0.0800: real time      0.0808
    --------------------------------------------
      LOOP:  cpu time    186.0851: real time    187.7168

 eigenvalue-minimisations  :  7484
 total energy-change (2. order) :-0.3590714E-05  (-0.5176680E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696491 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118184      1.471825     -3.729375 electrons x Angstroem
 Tr[quadrupol]    -11307.328148

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375238 eV
 added-field ion interaction         88.526241 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99459E-02    rms(broyden)= 0.99458E-02
  rms(prec ) = 0.12351E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9002
 14.0853  8.1858  6.6639  6.6639  4.2806  2.8665  2.8493  2.4946  2.4946  2.3267
  2.2907  1.8477  1.8477  2.0026  1.4273  1.4273  1.4922  1.0674  1.0674  0.9547
  0.9547  1.2011  1.0928  1.0928  0.8662  0.8662  0.7166  0.7166  0.1418  0.1418
  0.7023  0.4683  0.4683  0.5442  0.5442  0.3776  0.3594  0.1216  0.0690  0.0001
  0.0176  0.0107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06486926
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.43319058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31483554
  PAW double counting   =     57642.75412752   -57775.65237230
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.09289392
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501426 eV

  energy without entropy =    -1265.72501426  energy(sigma->0) =    -1265.72501426


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      0.8341: real time      0.8391
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time    171.7975: real time    173.5297
 BZINTS: Fermi energy:   -4.416519;  640.000000 electrons
         Band energy:-0.777709E+04;  BLOECHL correction:   -0.001864
       DOS:  cpu time      0.0757: real time      0.0761
    CHARGE:  cpu time      8.8636: real time      8.9198
    MIXING:  cpu time      0.0807: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time    181.6591: real time    183.4536

 eigenvalue-minimisations  :  7140
 total energy-change (2. order) : 0.1459254E-04  (-0.1069575E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7743350 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118056      1.471736     -3.729149 electrons x Angstroem
 Tr[quadrupol]    -11307.326590

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375192 eV
 added-field ion interaction         88.520892 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56343E-02    rms(broyden)= 0.56341E-02
  rms(prec ) = 0.69809E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9259
 14.6198  8.1081  8.1081  6.6536  3.4065  4.3538  2.8374  2.3044  2.3044  2.3522
  2.3522  1.8793  1.8793  1.9925  1.1660  1.1660  1.3332  1.3332  1.3888  1.3888
  1.0691  1.0691  0.8114  0.8114  0.9526  0.9526  0.9260  0.7671  0.7671  0.2803
  0.2803  0.1123  0.1123  0.0749  0.0001  0.0187  0.0106  0.6975  0.3939  0.3939
  0.3586  0.5633  0.4651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05956531
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.42672511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31484286
  PAW double counting   =     57642.75553954   -57775.65378486
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.09404763
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72499967 eV

  energy without entropy =    -1265.72499967  energy(sigma->0) =    -1265.72499967


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      0.8274: real time      0.8397
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time    168.6246: real time    170.0690
 BZINTS: Fermi energy:   -4.416508;  640.000000 electrons
         Band energy:-0.777710E+04;  BLOECHL correction:   -0.001874
       DOS:  cpu time      0.0705: real time      0.0708
    CHARGE:  cpu time      8.8033: real time      8.8594
    MIXING:  cpu time      0.0862: real time      0.0868
    --------------------------------------------
      LOOP:  cpu time    178.4193: real time    179.9331

 eigenvalue-minimisations  :  7024
 total energy-change (2. order) :-0.1459068E-04  (-0.9440858E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7741597 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118180      1.471823     -3.729368 electrons x Angstroem
 Tr[quadrupol]    -11307.324473

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375236 eV
 added-field ion interaction         88.526095 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49776E-02    rms(broyden)= 0.49776E-02
  rms(prec ) = 0.61974E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9275
 14.2800  9.3409  7.0337  7.0337  3.9755  4.3055  3.0249  2.4178  2.4178  2.1045
  2.1045  2.0404  2.0404  1.9472  1.1864  1.1864  1.4136  1.4136  1.4741  1.4741
  0.9860  0.9860  0.7951  0.7951  1.0055  1.0055  0.1956  0.1956  0.8218  0.8218
  0.7673  0.7673  0.0001  0.0106  0.0169  0.0743  0.1232  0.6956  0.4235  0.4235
  0.3209  0.3493  0.4504  0.5640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06472466
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.42594098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31482713
  PAW double counting   =     57642.75444061   -57775.65268416
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.09999173
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501426 eV

  energy without entropy =    -1265.72501426  energy(sigma->0) =    -1265.72501426


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      0.8298: real time      0.8344
    SETDIJ:  cpu time      0.0076: real time      0.0077
     EDDAV:  cpu time    185.0069: real time    186.6268
 BZINTS: Fermi energy:   -4.416508;  640.000000 electrons
         Band energy:-0.777710E+04;  BLOECHL correction:   -0.001873
       DOS:  cpu time      0.0745: real time      0.0749
    CHARGE:  cpu time      8.8097: real time      8.8647
    MIXING:  cpu time      0.0806: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time    194.8091: real time    196.4898

 eigenvalue-minimisations  :  7988
 total energy-change (2. order) :-0.1222477E-05  (-0.5543209E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696742 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118195      1.471834     -3.729395 electrons x Angstroem
 Tr[quadrupol]    -11307.323502

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375242 eV
 added-field ion interaction         88.526736 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98711E-02    rms(broyden)= 0.98711E-02
  rms(prec ) = 0.12256E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8852
 13.6758  9.7315  6.2385  6.2385  4.1860  2.2393  2.5802  2.3552  2.3552  2.1278
  2.1278  1.4284  1.4284  1.5497  1.5497  1.4512  1.4512  1.0710  1.0710  0.2112
  1.2869  1.1181  0.8766  0.8766  0.4136  0.4136  0.0000  0.0111  0.0151  0.0589
  0.0807  0.8573  0.7522  0.7522  0.5867  0.5867  0.5095  0.4423  0.3501  0.3501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06536034
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.42273961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31482983
  PAW double counting   =     57642.75450295   -57775.65274673
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.10383249
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501549 eV

  energy without entropy =    -1265.72501549  energy(sigma->0) =    -1265.72501549


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      0.8335: real time      0.8385
    SETDIJ:  cpu time      0.0081: real time      0.0082
     EDDAV:  cpu time    171.0063: real time    172.4704
 BZINTS: Fermi energy:   -4.416538;  640.000000 electrons
         Band energy:-0.777710E+04;  BLOECHL correction:   -0.001862
       DOS:  cpu time      0.0745: real time      0.0753
    CHARGE:  cpu time      8.6078: real time      8.6744
    MIXING:  cpu time      0.0783: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time    180.6085: real time    182.1457

 eigenvalue-minimisations  :  7176
 total energy-change (2. order) : 0.1722330E-04  (-0.1013549E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7743737 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118047      1.471730     -3.729134 electrons x Angstroem
 Tr[quadrupol]    -11307.322505

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375189 eV
 added-field ion interaction         88.520535 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57498E-02    rms(broyden)= 0.57497E-02
  rms(prec ) = 0.71301E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8697
 13.7238  9.6926  6.1220  6.1220  4.6238  1.3930  2.5775  2.5775  2.1364  2.1364
  2.3187  0.5053  1.7520  1.7520  1.4613  1.4613  1.3808  1.3808  1.1104  1.1104
  1.2671  0.5321  0.5321  0.8422  0.8422  1.0149  0.9323  0.9323  0.0000  0.0113
  0.0147  0.0572  0.0798  0.8200  0.6936  0.6936  0.5066  0.5066  0.3548  0.3548
  0.3302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.05921190
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.42015705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31483538
  PAW double counting   =     57642.75507373   -57775.65331855
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.10025389
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72499826 eV

  energy without entropy =    -1265.72499826  energy(sigma->0) =    -1265.72499826


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      0.8302: real time      0.8355
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    170.0479: real time    171.6626
 BZINTS: Fermi energy:   -4.416528;  640.000000 electrons
         Band energy:-0.777711E+04;  BLOECHL correction:   -0.001872
       DOS:  cpu time      0.0747: real time      0.0752
    CHARGE:  cpu time      8.8124: real time      8.8694
    MIXING:  cpu time      0.0788: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time    179.8530: real time    181.5309

 eigenvalue-minimisations  :  7068
 total energy-change (2. order) :-0.1487194E-04  (-0.8311473E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7741942 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118175      1.471820     -3.729360 electrons x Angstroem
 Tr[quadrupol]    -11307.320139

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375235 eV
 added-field ion interaction         88.525903 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51345E-02    rms(broyden)= 0.51345E-02
  rms(prec ) = 0.63739E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9717
 15.7698  9.3854  9.3854  5.8737  4.5755  1.2086  2.5075  2.5075  2.2860  2.2860
  0.6960  2.3453  1.9099  1.9099  1.1452  1.1452  1.4138  1.4138  1.4641  1.4641
  0.8766  0.8766  0.6136  0.6136  1.2029  1.0686  1.0686  0.0000  0.0106  0.0150
  0.0509  0.0787  0.8193  0.8193  0.8312  0.6102  0.6102  0.5041  0.5041  0.2497
  0.3472  0.3472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06453393
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.41704292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31482774
  PAW double counting   =     57642.75469846   -57775.65294219
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.10869835
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501313 eV

  energy without entropy =    -1265.72501313  energy(sigma->0) =    -1265.72501313


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      0.8307: real time      0.8356
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time    185.3611: real time    186.9823
 BZINTS: Fermi energy:   -4.416526;  640.000000 electrons
         Band energy:-0.777711E+04;  BLOECHL correction:   -0.001874
       DOS:  cpu time      0.0741: real time      0.0745
    CHARGE:  cpu time      8.6231: real time      8.6776
    MIXING:  cpu time      0.0824: real time      0.0829
    --------------------------------------------
      LOOP:  cpu time    194.9795: real time    196.6610

 eigenvalue-minimisations  :  7964
 total energy-change (2. order) :-0.2456829E-05  (-0.5200373E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696857 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118195      1.471833     -3.729395 electrons x Angstroem
 Tr[quadrupol]    -11307.318743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375242 eV
 added-field ion interaction         88.526724 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98363E-02    rms(broyden)= 0.98362E-02
  rms(prec ) = 0.12211E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0128
 17.4966 10.1828  9.4586  5.5889  5.0498  1.3345  2.6346  2.3076  2.3076  2.3101
  2.3101  1.9456  1.9456  0.5995  1.5003  1.5003  1.3610  1.3610  1.1671  1.1671
  1.2997  0.9121  0.9121  1.0466  1.0466  0.6624  0.6624  0.9888  0.8216  0.8216
  0.0000  0.0115  0.0150  0.0488  0.0785  0.6001  0.6001  0.5355  0.5105  0.5105
  0.2444  0.3464  0.3464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06534811
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.41689660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31482626
  PAW double counting   =     57642.75396783   -57775.65221209
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.10965932
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501559 eV

  energy without entropy =    -1265.72501559  energy(sigma->0) =    -1265.72501559


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      0.8356: real time      0.8407
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time    170.5793: real time    171.9843
 BZINTS: Fermi energy:   -4.416552;  640.000000 electrons
         Band energy:-0.777710E+04;  BLOECHL correction:   -0.001861
       DOS:  cpu time      0.0738: real time      0.0742
    CHARGE:  cpu time      8.8579: real time      8.9134
    MIXING:  cpu time      0.0846: real time      0.0856
    --------------------------------------------
      LOOP:  cpu time    180.4388: real time    181.9058

 eigenvalue-minimisations  :  7132
 total energy-change (2. order) : 0.1567742E-04  (-0.1032455E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7743801 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118067      1.471744     -3.729170 electrons x Angstroem
 Tr[quadrupol]    -11307.318908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375196 eV
 added-field ion interaction         88.521375 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57851E-02    rms(broyden)= 0.57850E-02
  rms(prec ) = 0.71684E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0155
 17.4998  9.8839  9.8839  5.6416  5.6416  1.4293  2.4307  2.4307  2.4633  2.4633
  2.4884  1.8658  1.8658  1.4888  1.4888  0.2786  1.3252  1.3252  1.1462  1.1462
  1.3531  0.9503  0.9503  1.0913  1.0913  0.9328  0.9328  0.6562  0.6562  0.9947
  0.0000  0.0124  0.0147  0.0427  0.0784  0.7813  0.6153  0.6153  0.5309  0.5309
  0.5702  0.3529  0.3529  0.3888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06004441
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.41978803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31483060
  PAW double counting   =     57642.75461115   -57775.65285623
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.10145203
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72499991 eV

  energy without entropy =    -1265.72499991  energy(sigma->0) =    -1265.72499991


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      0.8273: real time      0.8326
    SETDIJ:  cpu time      0.0084: real time      0.0085
     EDDAV:  cpu time    169.9968: real time    171.5094
 BZINTS: Fermi energy:   -4.416547;  640.000000 electrons
         Band energy:-0.777712E+04;  BLOECHL correction:   -0.001873
       DOS:  cpu time      0.0754: real time      0.0758
    CHARGE:  cpu time      8.7589: real time      8.8134
    MIXING:  cpu time      0.0787: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time    179.7454: real time    181.3191

 eigenvalue-minimisations  :  7052
 total energy-change (2. order) :-0.1568429E-04  (-0.8717049E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7741793 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118200      1.471837     -3.729404 electrons x Angstroem
 Tr[quadrupol]    -11307.314832

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375243 eV
 added-field ion interaction         88.526926 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50795E-02    rms(broyden)= 0.50795E-02
  rms(prec ) = 0.63079E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0460
 18.7402 10.4988  6.4525  5.7684  5.7684  3.0307  1.4318  2.3239  2.3239  1.3428
  1.3428  1.8132  1.8132  1.4939  1.4939  1.1405  1.1405  1.2466  1.2466  1.1961
  1.1961  1.1200  1.1200  0.1949  0.6687  0.6687  0.8832  0.8832  0.7034  0.7034
  0.0805  0.0466  0.0000  0.0109  0.0120  0.2361  0.5294  0.4467  0.3690  0.3584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06554882
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.40749444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31482086
  PAW double counting   =     57642.75405405   -57775.65229783
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.11925727
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501560 eV

  energy without entropy =    -1265.72501560  energy(sigma->0) =    -1265.72501560


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      0.8258: real time      0.8306
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time    185.4754: real time    187.0966
 BZINTS: Fermi energy:   -4.416540;  640.000000 electrons
         Band energy:-0.777711E+04;  BLOECHL correction:   -0.001873
       DOS:  cpu time      0.0706: real time      0.0710
    CHARGE:  cpu time      8.8819: real time      8.9460
    MIXING:  cpu time      0.0787: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time    195.3455: real time    197.0365

 eigenvalue-minimisations  :  8016
 total energy-change (2. order) :-0.4043570E-05  (-0.5473226E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696501 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118243      1.471867     -3.729480 electrons x Angstroem
 Tr[quadrupol]    -11307.314046

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375259 eV
 added-field ion interaction         88.528736 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99276E-02    rms(broyden)= 0.99275E-02
  rms(prec ) = 0.12335E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1201
 22.3922 10.5171  7.1609  5.5109  5.1413  1.7929  2.9770  2.2913  2.2913  1.5768
  1.5768  1.8438  1.7145  1.6819  1.6819  1.1221  1.1221  1.3379  1.3379  0.2070
  0.6583  0.6583  1.0774  1.0774  0.9894  0.9894  1.0189  0.9132  0.9132  0.0000
  0.0115  0.0115  0.0540  0.0804  0.6890  0.6379  0.2186  0.3359  0.3725  0.4497
  0.4892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06734321
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.41381979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31481886
  PAW double counting   =     57642.75323083   -57775.65147535
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.11472762
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501964 eV

  energy without entropy =    -1265.72501964  energy(sigma->0) =    -1265.72501964


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      0.8291: real time      0.8372
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time    171.2176: real time    172.6637
 BZINTS: Fermi energy:   -4.416568;  640.000000 electrons
         Band energy:-0.777713E+04;  BLOECHL correction:   -0.001869
       DOS:  cpu time      0.0757: real time      0.0761
    CHARGE:  cpu time      8.9291: real time      8.9859
    MIXING:  cpu time      0.0800: real time      0.0808
    --------------------------------------------
      LOOP:  cpu time    181.1423: real time    182.6545

 eigenvalue-minimisations  :  7092
 total energy-change (2. order) : 0.6314367E-05  (-0.8799047E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7742395 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118189      1.471829     -3.729384 electrons x Angstroem
 Tr[quadrupol]    -11307.311440

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375240 eV
 added-field ion interaction         88.526465 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52800E-02    rms(broyden)= 0.52799E-02
  rms(prec ) = 0.65573E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2139
 24.8505 11.1867  7.0634  5.5786  5.1873  2.9268  2.9770  2.2824  2.2824  1.8678
  1.8678  1.7739  1.7739  1.8265  1.7432  1.1161  1.1161  1.2254  1.2254  1.1574
  1.1574  0.9596  0.9596  1.0663  1.0663  0.6342  0.6342  0.8215  0.8215  0.8286
  0.0788  0.0001  0.0441  0.0441  0.0119  0.0165  0.3439  0.3439  0.4766  0.4766
  0.6053  0.5646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06509123
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.40088282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31481679
  PAW double counting   =     57642.75369318   -57775.65193717
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.12540475
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501333 eV

  energy without entropy =    -1265.72501333  energy(sigma->0) =    -1265.72501333


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      0.8313: real time      0.8362
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    168.6472: real time    170.6368
 BZINTS: Fermi energy:   -4.416563;  640.000000 electrons
         Band energy:-0.777713E+04;  BLOECHL correction:   -0.001874
       DOS:  cpu time      0.0753: real time      0.0757
    CHARGE:  cpu time      8.8560: real time      8.9135
    MIXING:  cpu time      0.0824: real time      0.0829
    --------------------------------------------
      LOOP:  cpu time    178.4993: real time    180.5522

 eigenvalue-minimisations  :  6916
 total energy-change (2. order) :-0.4871516E-05  (-0.7204696E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7741484 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118224      1.471853     -3.729445 electrons x Angstroem
 Tr[quadrupol]    -11307.309808

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375252 eV
 added-field ion interaction         88.527922 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49881E-02    rms(broyden)= 0.49881E-02
  rms(prec ) = 0.61894E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2041
 26.1493 11.1756  7.1373  5.5491  5.1533  2.6286  2.9718  2.2649  2.2649  1.9123
  1.9123  1.9065  1.9065  1.7220  1.7220  1.3251  1.3251  1.1082  1.1082  1.2216
  1.1182  1.1182  0.9756  0.9756  0.8659  0.8659  0.9569  0.6046  0.6046  0.7882
  0.6467  0.5831  0.4843  0.4843  0.3561  0.3561  0.3370  0.0786  0.0413  0.0413
  0.0001  0.0165  0.0118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06653649
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.39914189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31481504
  PAW double counting   =     57642.75380923   -57775.65205289
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.12859439
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501820 eV

  energy without entropy =    -1265.72501820  energy(sigma->0) =    -1265.72501820


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      0.8268: real time      0.8324
    SETDIJ:  cpu time      0.0078: real time      0.0079
     EDDAV:  cpu time    174.2981: real time    175.8258
 BZINTS: Fermi energy:   -4.416559;  640.000000 electrons
         Band energy:-0.777713E+04;  BLOECHL correction:   -0.001872
       DOS:  cpu time      0.0750: real time      0.0754
    CHARGE:  cpu time      8.8728: real time      8.9281
    MIXING:  cpu time      0.0852: real time      0.0859
    --------------------------------------------
      LOOP:  cpu time    184.1657: real time    185.7555

 eigenvalue-minimisations  :  7400
 total energy-change (2. order) :-0.3638794E-05  (-0.5208369E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696310 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118269      1.471885     -3.729526 electrons x Angstroem
 Tr[quadrupol]    -11307.308735

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375268 eV
 added-field ion interaction         88.529833 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99838E-02    rms(broyden)= 0.99837E-02
  rms(prec ) = 0.12407E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2958
 29.5283 11.2432  7.2977  5.7233  4.9725  3.6717  2.9692  2.3752  2.3752  1.9668
  1.9668  2.2345  1.7684  1.7684  1.7401  1.3467  1.3467  1.1635  1.1635  1.2608
  0.8620  0.8620  1.0972  1.0972  0.8909  0.8909  0.6599  0.6599  0.9028  0.9028
  0.7420  0.7420  0.6358  0.0785  0.0001  0.0423  0.0423  0.0125  0.0205  0.5106
  0.4330  0.3221  0.3743  0.3496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06843072
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.40282487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31481187
  PAW double counting   =     57642.75286055   -57775.65110508
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.12680524
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72502184 eV

  energy without entropy =    -1265.72502184  energy(sigma->0) =    -1265.72502184


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      0.8296: real time      0.8371
    SETDIJ:  cpu time      0.0077: real time      0.0079
     EDDAV:  cpu time    169.4021: real time    170.9557
 BZINTS: Fermi energy:   -4.416587;  640.000000 electrons
         Band energy:-0.777714E+04;  BLOECHL correction:   -0.001872
       DOS:  cpu time      0.0690: real time      0.0699
    CHARGE:  cpu time      8.9237: real time      8.9796
    MIXING:  cpu time      0.0818: real time      0.0823
    --------------------------------------------
      LOOP:  cpu time    179.3139: real time    180.9324

 eigenvalue-minimisations  :  7000
 total energy-change (2. order) : 0.3628084E-05  (-0.8346255E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7741937 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118234      1.471861     -3.729464 electrons x Angstroem
 Tr[quadrupol]    -11307.305717

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375256 eV
 added-field ion interaction         88.528372 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51168E-02    rms(broyden)= 0.51167E-02
  rms(prec ) = 0.63590E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2538
 29.2867 10.5142  8.2962  4.8251  3.2661  2.9273  2.3711  2.3711  1.7668  1.7668
  1.8841  1.8841  1.8826  1.3143  1.2058  1.2058  1.0595  1.0595  0.8142  0.8142
  1.1015  0.9506  0.7061  0.7061  0.8127  0.8127  0.7512  0.7512  0.6962  0.5210
  0.5210  0.4405  0.3369  0.3369  0.0797  0.0429  0.0429  0.0003  0.0137  0.0109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06698217
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.38515760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31481075
  PAW double counting   =     57642.75395028   -57775.65219323
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.14302079
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501821 eV

  energy without entropy =    -1265.72501821  energy(sigma->0) =    -1265.72501821


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      0.8356: real time      0.8405
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time    173.9219: real time    175.4537
 BZINTS: Fermi energy:   -4.416582;  640.000000 electrons
         Band energy:-0.777714E+04;  BLOECHL correction:   -0.001874
       DOS:  cpu time      0.0753: real time      0.0757
    CHARGE:  cpu time      8.8687: real time      8.9239
    MIXING:  cpu time      0.0766: real time      0.0771
    --------------------------------------------
      LOOP:  cpu time    183.7861: real time    185.3790

 eigenvalue-minimisations  :  7220
 total energy-change (2. order) :-0.1271372E-05  (-0.6906005E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696896 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118238      1.471863     -3.729470 electrons x Angstroem
 Tr[quadrupol]    -11307.304688

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375257 eV
 added-field ion interaction         88.528509 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98195E-02    rms(broyden)= 0.98195E-02
  rms(prec ) = 0.12192E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2892
 30.7118 11.0555  8.4721  5.6318  3.1623  2.9962  2.2427  2.2427  1.7229  1.7229
  1.9836  1.9836  1.8823  1.0045  1.0045  1.2364  1.2364  1.2454  1.1554  1.1554
  0.9415  0.9415  0.7073  0.7073  0.8387  0.7818  0.7818  0.6397  0.6397  0.6684
  0.6059  0.0003  0.0103  0.0138  0.0324  0.0817  0.1216  0.4851  0.2992  0.3546
  0.3546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06711852
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.38925321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31481098
  PAW double counting   =     57642.75358421   -57775.65182813
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.13906206
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501948 eV

  energy without entropy =    -1265.72501948  energy(sigma->0) =    -1265.72501948


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      0.8334: real time      0.8392
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time    171.4948: real time    172.9402
 BZINTS: Fermi energy:   -4.416609;  640.000000 electrons
         Band energy:-0.777713E+04;  BLOECHL correction:   -0.001860
       DOS:  cpu time      0.0763: real time      0.0767
    CHARGE:  cpu time      8.6708: real time      8.7252
    MIXING:  cpu time      0.0791: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time    181.1610: real time    182.6676

 eigenvalue-minimisations  :  7200
 total energy-change (2. order) : 0.1677533E-04  (-0.9737857E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7743969 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118102      1.471769     -3.729232 electrons x Angstroem
 Tr[quadrupol]    -11307.305366

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375209 eV
 added-field ion interaction         88.522847 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58353E-02    rms(broyden)= 0.58352E-02
  rms(prec ) = 0.72332E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2784
 30.9804 11.5704  7.8962  6.3591  3.3738  3.0107  2.2550  2.2550  1.6028  1.6028
  2.0746  2.0746  1.9465  1.0756  1.0756  1.2120  1.2120  1.2126  1.2126  1.1953
  0.9415  0.9415  0.7138  0.7138  0.7539  0.7539  0.6441  0.6441  0.8248  0.7610
  0.5174  0.5174  0.4481  0.4481  0.3240  0.3240  0.0811  0.0811  0.0003  0.0074
  0.0134  0.0421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06150461
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.38790899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31481500
  PAW double counting   =     57642.75474832   -57775.65299199
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.13477987
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72500271 eV

  energy without entropy =    -1265.72500271  energy(sigma->0) =    -1265.72500271


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      0.8323: real time      0.8370
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time    172.1746: real time    173.6806
 BZINTS: Fermi energy:   -4.416603;  640.000000 electrons
         Band energy:-0.777715E+04;  BLOECHL correction:   -0.001871
       DOS:  cpu time      0.0737: real time      0.0741
    CHARGE:  cpu time      8.6486: real time      8.7050
    MIXING:  cpu time      0.0815: real time      0.0820
    --------------------------------------------
      LOOP:  cpu time    181.8186: real time    183.3866

 eigenvalue-minimisations  :  7144
 total energy-change (2. order) :-0.1404667E-04  (-0.8610970E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7742065 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118219      1.471850     -3.729437 electrons x Angstroem
 Tr[quadrupol]    -11307.301378

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375250 eV
 added-field ion interaction         88.527710 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51748E-02    rms(broyden)= 0.51748E-02
  rms(prec ) = 0.64244E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2720
 31.1508 11.6034  7.6769  6.9551  3.4575  3.0392  2.2640  2.2640  2.1603  2.1603
  1.4894  1.4894  1.9071  1.2826  1.2826  1.2320  1.2320  1.2207  1.2207  1.1497
  0.9626  0.9626  0.7539  0.7539  0.7661  0.7661  0.6930  0.6930  0.8182  0.8021
  0.7054  0.0003  0.0086  0.0134  0.0307  0.0824  0.1695  0.5764  0.4574  0.4574
  0.3497  0.3497  0.2865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06632624
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.37907182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31480960
  PAW double counting   =     57642.75401773   -57775.65226131
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.14844740
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501675 eV

  energy without entropy =    -1265.72501675  energy(sigma->0) =    -1265.72501675


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      0.8255: real time      0.8316
    SETDIJ:  cpu time      0.0086: real time      0.0087
     EDDAV:  cpu time    184.5513: real time    186.1750
 BZINTS: Fermi energy:   -4.416597;  640.000000 electrons
         Band energy:-0.777715E+04;  BLOECHL correction:   -0.001874
       DOS:  cpu time      0.0718: real time      0.0723
    CHARGE:  cpu time      8.6074: real time      8.6619
    MIXING:  cpu time      0.0860: real time      0.0866
    --------------------------------------------
      LOOP:  cpu time    194.1506: real time    195.8361

 eigenvalue-minimisations  :  7948
 total energy-change (2. order) :-0.5037873E-05  (-0.5475127E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696795 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118266      1.471882     -3.729519 electrons x Angstroem
 Tr[quadrupol]    -11307.300646

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375267 eV
 added-field ion interaction         88.529670 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98440E-02    rms(broyden)= 0.98439E-02
  rms(prec ) = 0.12225E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2952
 32.7423 11.5427  7.2278  7.2278  3.3974  2.9846  2.3380  2.3380  2.4302  1.5675
  1.5675  2.0535  1.9104  1.5525  1.5525  1.3112  1.3112  1.2139  1.2139  1.2118
  0.9913  0.9913  0.7688  0.7688  0.8228  0.8228  0.8451  0.6948  0.6948  0.7283
  0.7283  0.5057  0.5057  0.0002  0.0308  0.0094  0.0134  0.0811  0.2094  0.5984
  0.5054  0.2792  0.3493  0.3493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06826963
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.38419517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31480742
  PAW double counting   =     57642.75320039   -57775.65144466
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.14526961
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72502179 eV

  energy without entropy =    -1265.72502179  energy(sigma->0) =    -1265.72502179


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      0.8340: real time      0.8392
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time    171.2306: real time    173.2989
 BZINTS: Fermi energy:   -4.416624;  640.000000 electrons
         Band energy:-0.777715E+04;  BLOECHL correction:   -0.001863
       DOS:  cpu time      0.0747: real time      0.0751
    CHARGE:  cpu time      8.7317: real time      8.7860
    MIXING:  cpu time      0.0811: real time      0.0816
    --------------------------------------------
      LOOP:  cpu time    180.9602: real time    183.0889

 eigenvalue-minimisations  :  7104
 total energy-change (2. order) : 0.1358544E-04  (-0.9638014E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7743455 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118154      1.471805     -3.729322 electrons x Angstroem
 Tr[quadrupol]    -11307.300134

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375227 eV
 added-field ion interaction         88.524988 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56542E-02    rms(broyden)= 0.56541E-02
  rms(prec ) = 0.70131E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1438
 30.9820  8.1263  7.7045  2.7760  2.7426  2.7426  2.5815  2.5815  1.5763  1.5763
  1.9366  1.9072  1.4893  1.4893  0.8636  0.8636  0.7315  0.7315  1.1436  1.1030
  1.1030  0.9717  0.9717  0.8023  0.8023  0.9859  0.6281  0.6281  0.6887  0.6887
  0.0046  0.0004  0.0141  0.0419  0.0419  0.0788  0.3411  0.3411  0.5108  0.4573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06362709
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.37661051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31480955
  PAW double counting   =     57642.75406318   -57775.65230673
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.14820099
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72500820 eV

  energy without entropy =    -1265.72500820  energy(sigma->0) =    -1265.72500820


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      0.8319: real time      0.8370
    SETDIJ:  cpu time      0.0073: real time      0.0074
     EDDAV:  cpu time    170.2643: real time    171.8030
 BZINTS: Fermi energy:   -4.416617;  640.000000 electrons
         Band energy:-0.777716E+04;  BLOECHL correction:   -0.001873
       DOS:  cpu time      0.0752: real time      0.0756
    CHARGE:  cpu time      8.6219: real time      8.6760
    MIXING:  cpu time      0.0783: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time    179.8790: real time    181.4779

 eigenvalue-minimisations  :  7044
 total energy-change (2. order) :-0.1306762E-04  (-0.8057589E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7741720 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118263      1.471881     -3.729515 electrons x Angstroem
 Tr[quadrupol]    -11307.297009

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375266 eV
 added-field ion interaction         88.529563 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50681E-02    rms(broyden)= 0.50681E-02
  rms(prec ) = 0.62888E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1257
 31.5007  8.6700  8.2214  2.7599  2.7599  2.6591  2.6591  1.0394  2.1246  1.3103
  1.3103  1.3881  1.3881  1.7167  1.4525  1.4525  1.5729  1.0239  1.0239  1.0929
  1.0929  0.7014  0.7014  0.7780  0.7780  0.0406  0.9323  0.0003  0.0142  0.0201
  0.0550  0.0790  0.5813  0.5813  0.7590  0.6710  0.6710  0.3435  0.3435  0.4222
  0.4635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06816346
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.37310629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31480308
  PAW double counting   =     57642.75328469   -57775.65152826
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.15624815
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72502127 eV

  energy without entropy =    -1265.72502127  energy(sigma->0) =    -1265.72502127


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      0.8291: real time      0.8341
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time    184.3986: real time    185.9496
 BZINTS: Fermi energy:   -4.416614;  640.000000 electrons
         Band energy:-0.777716E+04;  BLOECHL correction:   -0.001872
       DOS:  cpu time      0.0738: real time      0.0742
    CHARGE:  cpu time      8.8842: real time      8.9397
    MIXING:  cpu time      0.0794: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time    194.2730: real time    195.8854

 eigenvalue-minimisations  :  7936
 total energy-change (2. order) :-0.4715635E-05  (-0.5687121E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696228 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118318      1.471919     -3.729611 electrons x Angstroem
 Tr[quadrupol]    -11307.294778

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375285 eV
 added-field ion interaction         88.531850 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10002E-01    rms(broyden)= 0.10001E-01
  rms(prec ) = 0.12432E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1230
 31.4683  8.6357  8.2693  3.3590  3.3590  2.5033  2.5033  1.6992  1.6992  2.0485
  1.7233  1.5767  1.5767  1.2772  1.2772  1.2966  1.2966  1.4893  0.3594  0.7587
  0.7587  0.7676  0.7676  0.9543  0.9543  1.0093  0.3132  0.3132  0.7179  0.7179
  0.7738  0.6119  0.6119  0.4504  0.4227  0.3398  0.3398  0.0574  0.0787  0.0002
  0.0142  0.0130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.07043136
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.37302849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31479852
  PAW double counting   =     57642.75215771   -57775.65040233
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.15859297
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72502599 eV

  energy without entropy =    -1265.72502599  energy(sigma->0) =    -1265.72502599


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      0.8327: real time      0.8377
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time    179.0050: real time    180.5580
 BZINTS: Fermi energy:   -4.416635;  640.000000 electrons
         Band energy:-0.777718E+04;  BLOECHL correction:   -0.001874
       DOS:  cpu time      0.0722: real time      0.0725
    CHARGE:  cpu time      8.6372: real time      8.6937
    MIXING:  cpu time      0.0808: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time    188.6358: real time    190.2511

 eigenvalue-minimisations  :  7616
 total energy-change (2. order) :-0.1073000E-05  (-0.8553838E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696823 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118330      1.471927     -3.729632 electrons x Angstroem
 Tr[quadrupol]    -11307.292486

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375289 eV
 added-field ion interaction         88.532345 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98661E-02    rms(broyden)= 0.98661E-02
  rms(prec ) = 0.12239E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1428
 31.5023  8.5293  8.3104  3.1049  3.3546  3.3546  2.5454  2.5454  1.6264  1.6264
  2.0611  1.8280  1.6018  1.6018  1.2800  1.2800  1.4385  1.2091  1.2091  0.7936
  0.7936  0.8143  0.8143  0.9949  0.9559  0.9559  0.8529  0.7269  0.7269  0.4335
  0.4335  0.0276  0.0000  0.0117  0.0142  0.0771  0.0771  0.6160  0.5202  0.4192
  0.4192  0.3170  0.3347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.07092203
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.35594357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31479444
  PAW double counting   =     57642.75315016   -57775.65139198
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.17616835
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72502706 eV

  energy without entropy =    -1265.72502706  energy(sigma->0) =    -1265.72502706


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      0.8346: real time      0.8394
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time    168.7936: real time    170.3063
 BZINTS: Fermi energy:   -4.416659;  640.000000 electrons
         Band energy:-0.777717E+04;  BLOECHL correction:   -0.001859
       DOS:  cpu time      0.0740: real time      0.0744
    CHARGE:  cpu time      8.8416: real time      8.9175
    MIXING:  cpu time      0.0835: real time      0.0840
    --------------------------------------------
      LOOP:  cpu time    178.6354: real time    180.2297

 eigenvalue-minimisations  :  6984
 total energy-change (2. order) : 0.2116105E-04  (-0.8731392E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7744211 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118144      1.471798     -3.729305 electrons x Angstroem
 Tr[quadrupol]    -11307.294319

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375224 eV
 added-field ion interaction         88.524598 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59004E-02    rms(broyden)= 0.59002E-02
  rms(prec ) = 0.73209E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2384
 31.5863  9.1783  8.0484  8.0484  3.4278  3.4278  2.6095  2.6095  2.0500  1.6181
  1.6181  1.7143  1.4272  1.4272  1.5191  1.5191  1.4214  1.2012  1.2012  1.1765
  0.8480  0.8480  0.8224  0.8224  0.9492  0.9492  0.7628  0.7628  0.4824  0.4824
  0.7017  0.0676  0.0676  0.0000  0.0162  0.0137  0.0778  0.5689  0.5254  0.4375
  0.4375  0.3420  0.3420  0.3347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06324020
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.35669810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31480395
  PAW double counting   =     57642.75504909   -57775.65329051
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.16772074
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72500590 eV

  energy without entropy =    -1265.72500590  energy(sigma->0) =    -1265.72500590


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      0.8289: real time      0.8343
    SETDIJ:  cpu time      0.0063: real time      0.0073
     EDDAV:  cpu time    169.5403: real time    171.0436
 BZINTS: Fermi energy:   -4.416644;  640.000000 electrons
         Band energy:-0.777718E+04;  BLOECHL correction:   -0.001873
       DOS:  cpu time      0.0737: real time      0.0741
    CHARGE:  cpu time      8.8610: real time      8.9243
    MIXING:  cpu time      0.0812: real time      0.0818
    --------------------------------------------
      LOOP:  cpu time    179.3914: real time    180.9653

 eigenvalue-minimisations  :  7076
 total energy-change (2. order) :-0.1726008E-04  (-0.1061533E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7741730 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118285      1.471896     -3.729553 electrons x Angstroem
 Tr[quadrupol]    -11307.290456

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375274 eV
 added-field ion interaction         88.530479 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50605E-02    rms(broyden)= 0.50605E-02
  rms(prec ) = 0.62842E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2741
 31.0371  9.8101  8.0127  6.5706  2.9746  2.6660  2.6660  2.3469  1.6481  1.6481
  1.5225  1.5225  1.7012  1.7012  1.3454  1.3454  0.9456  0.9456  0.8695  0.8695
  0.8980  0.8980  0.9607  0.6830  0.6830  0.0807  0.0807  0.0000  0.0135  0.0124
  0.7809  0.0788  0.4567  0.4567  0.5744  0.5744  0.3504  0.3504  0.4423  0.4423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06907105
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.35495159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31479729
  PAW double counting   =     57642.75323457   -57775.65147770
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.17530700
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72502316 eV

  energy without entropy =    -1265.72502316  energy(sigma->0) =    -1265.72502316


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      0.8294: real time      0.8344
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time    181.5374: real time    183.1799
 BZINTS: Fermi energy:   -4.416634;  640.000000 electrons
         Band energy:-0.777717E+04;  BLOECHL correction:   -0.001871
       DOS:  cpu time      0.0726: real time      0.0730
    CHARGE:  cpu time      8.8470: real time      8.9109
    MIXING:  cpu time      0.0785: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time    191.3728: real time    193.0851

 eigenvalue-minimisations  :  7736
 total energy-change (2. order) :-0.6915652E-05  (-0.6482932E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7695878 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118367      1.471953     -3.729698 electrons x Angstroem
 Tr[quadrupol]    -11307.289034

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375303 eV
 added-field ion interaction         88.533920 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10106E-01    rms(broyden)= 0.10106E-01
  rms(prec ) = 0.12566E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2977
 31.3471 11.5587  7.6219  6.9452  3.0736  2.7111  2.7111  2.3467  1.6469  1.6469
  1.5389  1.5389  1.5741  1.5741  1.2826  1.2826  1.4085  1.4085  1.0279  0.8680
  0.8680  0.7197  0.7197  0.8419  0.8419  0.6689  0.6689  0.5393  0.5393  0.0824
  0.0824  0.0000  0.0132  0.0132  0.0787  0.2327  0.5524  0.4666  0.4666  0.3386
  0.3596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.07248320
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.36053001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31479191
  PAW double counting   =     57642.75172178   -57775.64996634
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.17314082
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72503008 eV

  energy without entropy =    -1265.72503008  energy(sigma->0) =    -1265.72503008


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      0.8365: real time      0.8413
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time    167.7644: real time    169.2273
 BZINTS: Fermi energy:   -4.416687;  640.000000 electrons
         Band energy:-0.777719E+04;  BLOECHL correction:   -0.001860
       DOS:  cpu time      0.0749: real time      0.0753
    CHARGE:  cpu time      8.6154: real time      8.6692
    MIXING:  cpu time      0.0791: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time    177.3782: real time    178.9008

 eigenvalue-minimisations  :  6976
 total energy-change (2. order) : 0.2155313E-04  (-0.1396821E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7744147 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118171      1.471816     -3.729352 electrons x Angstroem
 Tr[quadrupol]    -11307.287743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375233 eV
 added-field ion interaction         88.525705 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58646E-02    rms(broyden)= 0.58645E-02
  rms(prec ) = 0.72828E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2386
 31.9639  9.5854  8.5412  6.8206  3.0673  2.6885  2.6885  2.3956  1.6300  1.6300
  1.6122  1.6122  1.6195  1.6195  1.2335  1.2335  1.3445  1.3445  1.0631  0.8713
  0.8713  0.8555  0.8555  0.7170  0.7170  0.2955  0.2955  0.1096  0.1096  0.0000
  0.0127  0.0127  0.0788  0.6633  0.6633  0.4612  0.4612  0.5533  0.5114  0.5114
  0.3591  0.3409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06433829
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.33384608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31480161
  PAW double counting   =     57642.75580117   -57775.65404175
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.19167198
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72500852 eV

  energy without entropy =    -1265.72500852  energy(sigma->0) =    -1265.72500852


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      0.8322: real time      0.8372
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time    167.3766: real time    168.8288
 BZINTS: Fermi energy:   -4.416663;  640.000000 electrons
         Band energy:-0.777719E+04;  BLOECHL correction:   -0.001873
       DOS:  cpu time      0.0757: real time      0.0763
    CHARGE:  cpu time      8.8630: real time      8.9177
    MIXING:  cpu time      0.0802: real time      0.0811
    --------------------------------------------
      LOOP:  cpu time    177.2357: real time    178.7491

 eigenvalue-minimisations  :  6916
 total energy-change (2. order) :-0.1869211E-04  (-0.1006131E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696729 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118329      1.471926     -3.729631 electrons x Angstroem
 Tr[quadrupol]    -11307.284504

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375289 eV
 added-field ion interaction         88.532315 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98785E-02    rms(broyden)= 0.98784E-02
  rms(prec ) = 0.12262E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2892
 31.9630 11.6123  8.4754  6.8395  3.1002  3.1002  2.7300  2.2460  1.6340  1.6340
  1.7994  1.7994  1.6255  1.6255  1.4163  1.4163  1.2558  1.2558  0.9164  0.9164
  0.8687  0.8687  1.0566  0.8790  0.8790  0.6774  0.6774  0.6999  0.6999  0.0674
  0.0674  0.0167  0.0121  0.0000  0.0789  0.6238  0.5120  0.5120  0.3763  0.3763
  0.4386  0.3433  0.3433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.07089161
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.34092434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31479366
  PAW double counting   =     57642.75329151   -57775.65153402
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.19115585
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72502721 eV

  energy without entropy =    -1265.72502721  energy(sigma->0) =    -1265.72502721


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      0.8368: real time      0.8412
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time    169.2386: real time    170.7545
 BZINTS: Fermi energy:   -4.416696;  640.000000 electrons
         Band energy:-0.777718E+04;  BLOECHL correction:   -0.001854
       DOS:  cpu time      0.0754: real time      0.0758
    CHARGE:  cpu time      8.8812: real time      8.9356
    MIXING:  cpu time      0.0844: real time      0.0849
    --------------------------------------------
      LOOP:  cpu time    179.1247: real time    180.7004

 eigenvalue-minimisations  :  7012
 total energy-change (2. order) : 0.2698414E-04  (-0.1230326E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7745198 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118098      1.471766     -3.729224 electrons x Angstroem
 Tr[quadrupol]    -11307.287783

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375207 eV
 added-field ion interaction         88.522673 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62409E-02    rms(broyden)= 0.62408E-02
  rms(prec ) = 0.77387E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3129
 32.1910 13.3378  8.7806  6.7839  3.2406  3.2406  2.7019  1.7766  1.7766  2.2057
  1.5679  1.5679  1.6459  1.6459  1.3572  1.3572  1.4715  1.4715  0.9576  0.9576
  0.8379  0.8379  1.0790  0.8655  0.8655  0.7114  0.7114  0.7369  0.6847  0.6847
  0.0941  0.0941  0.0000  0.0147  0.0121  0.0775  0.6173  0.4227  0.4227  0.5428
  0.4442  0.2731  0.3517  0.3517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06133175
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.33803195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31480420
  PAW double counting   =     57642.75581323   -57775.65405470
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.18447297
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72500023 eV

  energy without entropy =    -1265.72500023  energy(sigma->0) =    -1265.72500023


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      0.8281: real time      0.8330
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time    167.6578: real time    169.0993
 BZINTS: Fermi energy:   -4.416680;  640.000000 electrons
         Band energy:-0.777719E+04;  BLOECHL correction:   -0.001869
       DOS:  cpu time      0.0716: real time      0.0720
    CHARGE:  cpu time      8.8364: real time      8.8917
    MIXING:  cpu time      0.0796: real time      0.0802
    --------------------------------------------
      LOOP:  cpu time    177.4823: real time    178.9852

 eigenvalue-minimisations  :  6988
 total energy-change (2. order) :-0.2059399E-04  (-0.9871430E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7742355 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118272      1.471887     -3.729531 electrons x Angstroem
 Tr[quadrupol]    -11307.283419

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375269 eV
 added-field ion interaction         88.529958 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52716E-02    rms(broyden)= 0.52716E-02
  rms(prec ) = 0.65453E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4188
 29.7512 16.2185  8.4262  5.0677  5.0677  2.4051  2.4051  1.8458  1.8458  2.0326
  2.0326  1.6405  1.6405  1.1298  1.1298  1.2275  1.2275  0.9213  0.9213  1.0841
  0.7915  0.7915  0.7717  0.7717  0.7806  0.7806  0.5980  0.5980  0.0732  0.0732
  0.5499  0.4731  0.4731  0.4279  0.3345  0.3345  0.0000  0.0127  0.0149  0.0786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06855443
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.33591237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31479513
  PAW double counting   =     57642.75363669   -57775.65187943
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.19382549
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72502082 eV

  energy without entropy =    -1265.72502082  energy(sigma->0) =    -1265.72502082


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      0.8265: real time      0.8313
    SETDIJ:  cpu time      0.0082: real time      0.0082
     EDDAV:  cpu time    177.1592: real time    178.6973
 BZINTS: Fermi energy:   -4.416670;  640.000000 electrons
         Band energy:-0.777719E+04;  BLOECHL correction:   -0.001873
       DOS:  cpu time      0.0710: real time      0.0713
    CHARGE:  cpu time      8.9227: real time      8.9786
    MIXING:  cpu time      0.0796: real time      0.0804
    --------------------------------------------
      LOOP:  cpu time    187.0671: real time    188.6672

 eigenvalue-minimisations  :  7516
 total energy-change (2. order) :-0.9076321E-05  (-0.6785711E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696390 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118362      1.471950     -3.729690 electrons x Angstroem
 Tr[quadrupol]    -11307.281826

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375301 eV
 added-field ion interaction         88.533718 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99634E-02    rms(broyden)= 0.99633E-02
  rms(prec ) = 0.12378E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3072
 29.7372 11.4209  9.4416  5.2410  5.2410  2.4448  2.4448  2.0454  2.0454  1.9724
  1.9724  1.5923  1.5923  1.7470  1.1261  1.1261  0.9236  0.9236  0.8734  0.8734
  1.1281  0.7315  0.7315  0.9682  0.0846  0.0846  0.0000  0.0126  0.0134  0.0786
  0.7456  0.7456  0.6152  0.6152  0.5903  0.5903  0.3423  0.3423  0.4536  0.4536
  0.4822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.07228326
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.34047854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31478773
  PAW double counting   =     57642.75187027   -57775.65011441
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.19298843
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72502990 eV

  energy without entropy =    -1265.72502990  energy(sigma->0) =    -1265.72502990


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time      0.8383: real time      0.8436
    SETDIJ:  cpu time      0.0073: real time      0.0074
     EDDAV:  cpu time    165.8849: real time    167.2974
 BZINTS: Fermi energy:   -4.416709;  640.000000 electrons
         Band energy:-0.777720E+04;  BLOECHL correction:   -0.001857
       DOS:  cpu time      0.0720: real time      0.0724
    CHARGE:  cpu time      8.8611: real time      8.9164
    MIXING:  cpu time      0.0788: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time    175.7424: real time    177.2168

 eigenvalue-minimisations  :  6872
 total energy-change (2. order) : 0.2374523E-04  (-0.1401631E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7744617 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118154      1.471805     -3.729322 electrons x Angstroem
 Tr[quadrupol]    -11307.283171

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375227 eV
 added-field ion interaction         88.525000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60457E-02    rms(broyden)= 0.60456E-02
  rms(prec ) = 0.74972E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4722
 31.9215 17.4973  9.0854  5.2807  5.2807  2.4596  2.4596  2.0556  2.0556  1.6623
  1.6623  1.9448  1.9448  1.6876  1.1358  1.1358  0.9361  0.9361  1.1637  1.1637
  1.0524  0.6996  0.6996  0.7881  0.7881  0.8532  0.8532  0.7165  0.7165  0.0199
  0.0071  0.0268  0.0006  0.0133  0.0779  0.4436  0.4436  0.4879  0.4879  0.3487
  0.3487  0.4889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06363874
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.32701732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31479816
  PAW double counting   =     57642.75535133   -57775.65359244
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.19779484
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72500615 eV

  energy without entropy =    -1265.72500615  energy(sigma->0) =    -1265.72500615


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time      0.8388: real time      0.8438
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time    168.0546: real time    169.5944
 BZINTS: Fermi energy:   -4.416691;  640.000000 electrons
         Band energy:-0.777721E+04;  BLOECHL correction:   -0.001874
       DOS:  cpu time      0.0752: real time      0.0756
    CHARGE:  cpu time      8.5932: real time      8.6464
    MIXING:  cpu time      0.0850: real time      0.0856
    --------------------------------------------
      LOOP:  cpu time    177.6546: real time    179.2536

 eigenvalue-minimisations  :  6948
 total energy-change (2. order) :-0.2218946E-04  (-0.1051846E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7741621 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118342      1.471936     -3.729654 electrons x Angstroem
 Tr[quadrupol]    -11307.279133

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375294 eV
 added-field ion interaction         88.532877 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50190E-02    rms(broyden)= 0.50190E-02
  rms(prec ) = 0.62352E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4315
 32.5795 15.3569 10.2593  5.3004  5.3004  2.5155  2.5155  2.1382  2.1382  2.0168
  2.0168  1.6255  1.6255  1.1357  1.1357  1.3500  1.3055  1.3055  0.8207  0.8207
  0.8983  0.8983  1.0458  0.8899  0.8899  0.7262  0.7262  0.7462  0.7462  0.0799
  0.0799  0.0129  0.0129  0.0000  0.0778  0.6080  0.6080  0.3893  0.3893  0.4944
  0.3135  0.3135  0.3455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.07144953
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.32601947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31478569
  PAW double counting   =     57642.75292287   -57775.65116529
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.20661189
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72502834 eV

  energy without entropy =    -1265.72502834  energy(sigma->0) =    -1265.72502834


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time      0.8291: real time      0.8342
    SETDIJ:  cpu time      0.0084: real time      0.0085
     EDDAV:  cpu time    186.5564: real time    188.1956
 BZINTS: Fermi energy:   -4.416682;  640.000000 electrons
         Band energy:-0.777721E+04;  BLOECHL correction:   -0.001871
       DOS:  cpu time      0.0751: real time      0.0755
    CHARGE:  cpu time      8.8666: real time      8.9221
    MIXING:  cpu time      0.0866: real time      0.0872
    --------------------------------------------
      LOOP:  cpu time    196.4222: real time    198.1231

 eigenvalue-minimisations  :  8096
 total energy-change (2. order) :-0.5720183E-05  (-0.6748751E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7695850 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118414      1.471985     -3.729780 electrons x Angstroem
 Tr[quadrupol]    -11307.277622

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375319 eV
 added-field ion interaction         88.535872 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10117E-01    rms(broyden)= 0.10116E-01
  rms(prec ) = 0.12578E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3393
 33.1406 10.3551 10.7072  5.7360  5.7360  2.5660  2.5660  2.2592  2.2592  2.0527
  2.0527  1.6987  1.6987  1.1207  1.1207  1.3255  1.2269  1.2269  0.7571  0.7571
  0.9825  0.9825  0.8701  0.8701  1.0459  0.6186  0.6186  0.6965  0.6965  0.7864
  0.7864  0.6740  0.6740  0.0000  0.0140  0.0140  0.0234  0.0782  0.1718  0.3933
  0.3933  0.4902  0.3422  0.3422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.07441854
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.33057121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31477978
  PAW double counting   =     57642.75130278   -57775.64954691
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.20502726
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72503406 eV

  energy without entropy =    -1265.72503406  energy(sigma->0) =    -1265.72503406


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time      0.8373: real time      0.8422
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time    170.5308: real time    172.0364
 BZINTS: Fermi energy:   -4.416727;  640.000000 electrons
         Band energy:-0.777722E+04;  BLOECHL correction:   -0.001862
       DOS:  cpu time      0.0721: real time      0.0725
    CHARGE:  cpu time      8.8720: real time      8.9281
    MIXING:  cpu time      0.0801: real time      0.0806
    --------------------------------------------
      LOOP:  cpu time    180.4004: real time    181.9679

 eigenvalue-minimisations  :  7112
 total energy-change (2. order) : 0.1901819E-04  (-0.1348642E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7743785 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118239      1.471864     -3.729471 electrons x Angstroem
 Tr[quadrupol]    -11307.277094

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375257 eV
 added-field ion interaction         88.528539 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57432E-02    rms(broyden)= 0.57430E-02
  rms(prec ) = 0.71325E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3543
 34.9280 14.4659  4.9048  4.9048  2.4997  2.6635  2.6635  2.0499  2.0499  1.7531
  1.7531  1.7821  1.7821  1.1916  1.1916  1.1855  1.1855  0.4730  0.9529  0.9529
  0.8423  0.8423  0.8484  0.6990  0.6990  0.6972  0.6972  0.6047  0.6047  0.6451
  0.0152  0.0002  0.0139  0.0332  0.0332  0.0779  0.3106  0.3462  0.3462  0.4802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06714834
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.30822422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31478952
  PAW double counting   =     57642.75539626   -57775.65363629
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.22009888
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501505 eV

  energy without entropy =    -1265.72501505  energy(sigma->0) =    -1265.72501505


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time      0.8229: real time      0.8289
    SETDIJ:  cpu time      0.0117: real time      0.0119
     EDDAV:  cpu time    169.5475: real time    171.3071
 BZINTS: Fermi energy:   -4.416709;  640.000000 electrons
         Band energy:-0.777722E+04;  BLOECHL correction:   -0.001874
       DOS:  cpu time      0.0759: real time      0.0763
    CHARGE:  cpu time      8.8647: real time      8.9209
    MIXING:  cpu time      0.0776: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    179.4004: real time    181.2232

 eigenvalue-minimisations  :  6984
 total energy-change (2. order) :-0.1489848E-04  (-0.8990305E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696943 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118360      1.471948     -3.729685 electrons x Angstroem
 Tr[quadrupol]    -11307.274373

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375300 eV
 added-field ion interaction         88.533600 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98175E-02    rms(broyden)= 0.98174E-02
  rms(prec ) = 0.12183E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4028
 36.2520 16.2078  3.6923  4.4244  4.4244  2.9178  2.9178  2.2675  1.9391  1.8403
  1.8403  1.6619  1.6619  1.2614  1.2614  1.1619  1.1619  1.0130  1.0130  0.1709
  0.1709  0.8088  0.8088  0.3245  0.3245  0.7182  0.7182  0.6438  0.6438  0.7083
  0.6850  0.6850  0.0779  0.0000  0.0151  0.0122  0.4635  0.4635  0.4633  0.3435
  0.3435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.07216651
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.31089707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31478271
  PAW double counting   =     57642.75347109   -57775.65171322
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.22245018
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72502994 eV

  energy without entropy =    -1265.72502994  energy(sigma->0) =    -1265.72502994


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time      0.8350: real time      0.8398
    SETDIJ:  cpu time      0.0070: real time      0.0071
     EDDAV:  cpu time    165.6986: real time    167.1308
 BZINTS: Fermi energy:   -4.416725;  640.000000 electrons
         Band energy:-0.777721E+04;  BLOECHL correction:   -0.001860
       DOS:  cpu time      0.0742: real time      0.0746
    CHARGE:  cpu time      8.8523: real time      8.9142
    MIXING:  cpu time      0.0800: real time      0.0805
    --------------------------------------------
      LOOP:  cpu time    175.5472: real time    177.0470

 eigenvalue-minimisations  :  6876
 total energy-change (2. order) : 0.1920445E-04  (-0.9582047E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7744158 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118197      1.471835     -3.729398 electrons x Angstroem
 Tr[quadrupol]    -11307.277901

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375242 eV
 added-field ion interaction         88.526791 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58724E-02    rms(broyden)= 0.58723E-02
  rms(prec ) = 0.72911E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3958
 36.4202 16.7730  4.9866  3.9271  2.9471  2.9471  3.1180  3.1180  2.1441  2.1441
  1.7081  1.7081  1.3924  1.3924  1.4577  1.0321  1.0321  0.7969  0.7969  0.8602
  0.8602  0.9413  0.9413  0.4029  0.4029  0.6849  0.6849  0.6897  0.6897  0.7377
  0.0000  0.0140  0.0113  0.0794  0.0509  0.5539  0.3300  0.3300  0.4993  0.3338
  0.3338  0.3513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06541476
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.31710166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31478987
  PAW double counting   =     57642.75443620   -57775.65267848
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.20948163
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501074 eV

  energy without entropy =    -1265.72501074  energy(sigma->0) =    -1265.72501074


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time      0.8303: real time      0.8355
    SETDIJ:  cpu time      0.0085: real time      0.0086
     EDDAV:  cpu time    177.7157: real time    179.5118
 BZINTS: Fermi energy:   -4.416727;  640.000000 electrons
         Band energy:-0.777722E+04;  BLOECHL correction:   -0.001862
       DOS:  cpu time      0.0737: real time      0.0740
    CHARGE:  cpu time      8.6689: real time      8.7275
    MIXING:  cpu time      0.0815: real time      0.0821
    --------------------------------------------
      LOOP:  cpu time    187.3785: real time    189.2395

 eigenvalue-minimisations  :  7440
 total energy-change (2. order) :-0.3480236E-05  (-0.7274226E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7743632 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118226      1.471855     -3.729449 electrons x Angstroem
 Tr[quadrupol]    -11307.275909

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375253 eV
 added-field ion interaction         88.528002 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57472E-02    rms(broyden)= 0.57472E-02
  rms(prec ) = 0.71144E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5272
 41.2714 17.6789  4.7084  4.9636  3.4071  3.4071  2.7653  2.7653  2.0941  2.0941
  1.8279  1.8279  1.3622  1.3622  1.0535  1.0535  1.1442  1.1442  1.1783  1.1783
  0.8150  0.8150  0.7134  0.7134  0.4481  0.4481  0.8227  0.6943  0.6943  0.6542
  0.6542  0.6397  0.3990  0.3990  0.1372  0.0000  0.0118  0.0152  0.0797  0.0507
  0.4829  0.3467  0.3467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06661564
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.31150363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31479300
  PAW double counting   =     57642.75482523   -57775.65306762
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.21628705
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501422 eV

  energy without entropy =    -1265.72501422  energy(sigma->0) =    -1265.72501422


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time      0.8303: real time      0.8352
    SETDIJ:  cpu time      0.0075: real time      0.0076
     EDDAV:  cpu time    171.3610: real time    172.8995
 BZINTS: Fermi energy:   -4.416719;  640.000000 electrons
         Band energy:-0.777722E+04;  BLOECHL correction:   -0.001870
       DOS:  cpu time      0.0750: real time      0.0754
    CHARGE:  cpu time      8.5922: real time      8.6463
    MIXING:  cpu time      0.0845: real time      0.0851
    --------------------------------------------
      LOOP:  cpu time    180.9505: real time    182.5490

 eigenvalue-minimisations  :  7072
 total energy-change (2. order) :-0.1054979E-04  (-0.5594493E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7742243 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118317      1.471918     -3.729609 electrons x Angstroem
 Tr[quadrupol]    -11307.274129

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375285 eV
 added-field ion interaction         88.531805 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52436E-02    rms(broyden)= 0.52436E-02
  rms(prec ) = 0.65067E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4822
 41.2331 17.5649  5.0296  5.4434  3.3754  3.3754  2.7610  2.7610  2.0978  2.0978
  1.7520  1.7520  1.3685  1.3685  1.0307  1.0307  1.1450  1.1450  1.2216  1.1331
  0.7216  0.7216  0.8013  0.8013  0.4614  0.4614  0.8225  0.6638  0.6638  0.6683
  0.6683  0.6666  0.0727  0.3854  0.3854  0.0786  0.0142  0.0002  0.0213  0.0137
  0.4793  0.3008  0.3008  0.3538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.07038619
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.31092263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31478398
  PAW double counting   =     57642.75326471   -57775.65150778
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.22063945
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72502477 eV

  energy without entropy =    -1265.72502477  energy(sigma->0) =    -1265.72502477


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time      0.8304: real time      0.8355
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time    181.4994: real time    183.0818
 BZINTS: Fermi energy:   -4.416715;  640.000000 electrons
         Band energy:-0.777722E+04;  BLOECHL correction:   -0.001873
       DOS:  cpu time      0.0724: real time      0.0728
    CHARGE:  cpu time      8.8671: real time      8.9238
    MIXING:  cpu time      0.0811: real time      0.0818
    --------------------------------------------
      LOOP:  cpu time    191.3582: real time    193.0036

 eigenvalue-minimisations  :  7816
 total energy-change (2. order) :-0.6699818E-05  (-0.5856762E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696643 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118379      1.471961     -3.729719 electrons x Angstroem
 Tr[quadrupol]    -11307.272308

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375307 eV
 added-field ion interaction         88.534426 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98892E-02    rms(broyden)= 0.98891E-02
  rms(prec ) = 0.12282E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4914
 38.7873 12.0003 10.5844  5.0442  3.3757  3.3757  1.6458  1.6458  1.8659  1.8659
  0.5659  1.3893  1.3893  1.4541  1.4541  0.9604  0.9604  0.2247  1.0812  1.0812
  0.7244  0.7244  1.0137  0.6158  0.6158  0.4600  0.4600  0.6324  0.6324  0.6241
  0.6241  0.5819  0.3702  0.3702  0.3114  0.0687  0.0486  0.0000  0.0123  0.0123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.07298487
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.30981886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31477771
  PAW double counting   =     57642.75206331   -57775.65030745
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.22434127
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72503147 eV

  energy without entropy =    -1265.72503147  energy(sigma->0) =    -1265.72503147


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time      0.8302: real time      0.8382
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time    170.3339: real time    171.8105
 BZINTS: Fermi energy:   -4.416738;  640.000000 electrons
         Band energy:-0.777722E+04;  BLOECHL correction:   -0.001861
       DOS:  cpu time      0.0751: real time      0.0756
    CHARGE:  cpu time      8.8895: real time      8.9463
    MIXING:  cpu time      0.0776: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time    180.2144: real time    181.7569

 eigenvalue-minimisations  :  7056
 total energy-change (2. order) : 0.1795357E-04  (-0.1184931E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7743899 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118223      1.471853     -3.729445 electrons x Angstroem
 Tr[quadrupol]    -11307.274129

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375252 eV
 added-field ion interaction         88.527912 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57960E-02    rms(broyden)= 0.57959E-02
  rms(prec ) = 0.71920E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4005
 39.0773 13.1519  5.5517  5.0125  3.5256  3.5256  1.7463  1.9486  1.9486  1.5976
  1.5976  1.5139  1.5139  1.3483  1.3483  1.0429  1.0429  1.1241  1.1241  0.8084
  0.8084  0.5930  0.5930  0.8482  0.6991  0.6991  0.6259  0.6259  0.4966  0.4966
  0.5341  0.5341  0.0731  0.3711  0.3306  0.3306  0.1198  0.0677  0.0000  0.0121
  0.0134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06652630
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.30522652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31478739
  PAW double counting   =     57642.75434649   -57775.65258830
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.22246909
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72501352 eV

  energy without entropy =    -1265.72501352  energy(sigma->0) =    -1265.72501352


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time      0.8303: real time      0.8352
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time    167.4416: real time    168.8698
 BZINTS: Fermi energy:   -4.416731;  640.000000 electrons
         Band energy:-0.777723E+04;  BLOECHL correction:   -0.001872
       DOS:  cpu time      0.0706: real time      0.0710
    CHARGE:  cpu time      8.8830: real time      8.9369
    MIXING:  cpu time      0.0810: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time    177.3149: real time    178.8030

 eigenvalue-minimisations  :  6904
 total energy-change (2. order) :-0.1490256E-04  (-0.8494120E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7741911 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118350      1.471941     -3.729669 electrons x Angstroem
 Tr[quadrupol]    -11307.270650

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375297 eV
 added-field ion interaction         88.533217 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51352E-02    rms(broyden)= 0.51352E-02
  rms(prec ) = 0.63711E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3722
 40.5989 12.9468  5.3553  3.0458  3.0458  2.9506  2.9506  2.1578  2.1578  1.8419
  1.2780  1.2780  1.7089  1.3891  1.3891  1.3008  1.3008  0.4630  1.0426  1.0426
  0.7434  0.7434  0.8744  0.8744  0.7026  0.7026  0.5068  0.5068  0.6412  0.6412
  0.6523  0.6523  0.5519  0.4272  0.3682  0.3682  0.2875  0.0734  0.0451  0.0000
  0.0122  0.0134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.07178617
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.30278598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31477749
  PAW double counting   =     57642.75289662   -57775.65113947
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.23017346
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72502842 eV

  energy without entropy =    -1265.72502842  energy(sigma->0) =    -1265.72502842


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time      0.8262: real time      0.8315
    SETDIJ:  cpu time      0.0079: real time      0.0080
     EDDAV:  cpu time    179.8759: real time    181.4031
 BZINTS: Fermi energy:   -4.416724;  640.000000 electrons
         Band energy:-0.777724E+04;  BLOECHL correction:   -0.001871
       DOS:  cpu time      0.0655: real time      0.0658
    CHARGE:  cpu time      8.8743: real time      8.9298
    MIXING:  cpu time      0.0822: real time      0.0828
    --------------------------------------------
      LOOP:  cpu time    189.7320: real time    191.3210

 eigenvalue-minimisations  :  7720
 total energy-change (2. order) :-0.8533476E-05  (-0.6966947E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7695763 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118448      1.472009     -3.729840 electrons x Angstroem
 Tr[quadrupol]    -11307.267729

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375331 eV
 added-field ion interaction         88.537298 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10138E-01    rms(broyden)= 0.10138E-01
  rms(prec ) = 0.12608E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4467
 41.0628 13.4448  5.6836  6.1660  3.0342  3.0342  2.5701  2.5701  2.1093  2.1093
  2.0022  1.3953  1.3953  1.2272  1.2272  0.9895  0.9895  1.3649  1.0762  1.0762
  0.8845  0.8845  0.7702  0.7702  0.6661  0.6661  0.6421  0.6421  0.5045  0.5045
  0.6547  0.6547  0.0846  0.0846  0.0761  0.0000  0.0126  0.0136  0.5343  0.4888
  0.4382  0.3622  0.3424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.07583297
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.30067696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31476951
  PAW double counting   =     57642.75145362   -57775.64969808
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.23632822
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72503695 eV

  energy without entropy =    -1265.72503695  energy(sigma->0) =    -1265.72503695


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time      0.8283: real time      0.8333
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time    169.0985: real time    170.6650
 BZINTS: Fermi energy:   -4.416762;  640.000000 electrons
         Band energy:-0.777725E+04;  BLOECHL correction:   -0.001865
       DOS:  cpu time      0.0758: real time      0.0763
    CHARGE:  cpu time      8.6839: real time      8.7384
    MIXING:  cpu time      0.0834: real time      0.0841
    --------------------------------------------
      LOOP:  cpu time    178.7809: real time    180.4081

 eigenvalue-minimisations  :  7048
 total energy-change (2. order) : 0.1452351E-04  (-0.1191880E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7743157 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118310      1.471913     -3.729598 electrons x Angstroem
 Tr[quadrupol]    -11307.267265

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375283 eV
 added-field ion interaction         88.531541 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55174E-02    rms(broyden)= 0.55173E-02
  rms(prec ) = 0.68596E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3918
 41.0398 12.7605  5.8045  4.2032  4.0071  4.0071  3.2375  2.2755  1.9449  1.9449
  1.9088  1.4207  1.4207  1.3404  1.3404  0.8919  0.8919  1.2257  0.8770  0.8770
  1.0471  1.0471  0.6691  0.6691  0.8003  0.8003  0.7198  0.7198  0.5850  0.5850
  0.0001  0.0127  0.0143  0.0938  0.0938  0.0657  0.6734  0.6734  0.5224  0.4887
  0.4292  0.4292  0.3205  0.3590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.07012442
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.28185891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31477869
  PAW double counting   =     57642.75501027   -57775.65324991
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.24943721
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72502243 eV

  energy without entropy =    -1265.72502243  energy(sigma->0) =    -1265.72502243


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time      0.8326: real time      0.8376
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    165.4389: real time    166.9041
 BZINTS: Fermi energy:   -4.416747;  640.000000 electrons
         Band energy:-0.777725E+04;  BLOECHL correction:   -0.001874
       DOS:  cpu time      0.0738: real time      0.0742
    CHARGE:  cpu time      8.8701: real time      8.9327
    MIXING:  cpu time      0.0795: real time      0.0800
    --------------------------------------------
      LOOP:  cpu time    175.3021: real time    176.8359

 eigenvalue-minimisations  :  6836
 total energy-change (2. order) :-0.1101207E-04  (-0.8636045E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7696964 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118400      1.471976     -3.729756 electrons x Angstroem
 Tr[quadrupol]    -11307.265670

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375314 eV
 added-field ion interaction         88.535292 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98373E-02    rms(broyden)= 0.98373E-02
  rms(prec ) = 0.12195E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4197
 37.4912 10.0932 10.0932  5.6949  3.2102  3.2102  2.4700  1.5668  1.5668  1.4184
  1.4184  1.0969  1.0969  0.7730  0.7730  1.4983  0.9518  0.9518  1.2856  0.8512
  0.8512  0.9597  0.9597  0.6348  0.6348  0.6855  0.6855  0.5345  0.5345  0.6226
  0.5202  0.5202  0.2794  0.3574  0.3574  0.0781  0.0000  0.0348  0.0141  0.0122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.07384321
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.28904779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31477156
  PAW double counting   =     57642.75281843   -57775.65106025
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.24596881
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72503344 eV

  energy without entropy =    -1265.72503344  energy(sigma->0) =    -1265.72503344


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time      0.8381: real time      0.8428
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time    167.9430: real time    169.4691
 BZINTS: Fermi energy:   -4.416763;  640.000000 electrons
         Band energy:-0.777723E+04;  BLOECHL correction:   -0.001857
       DOS:  cpu time      0.0722: real time      0.0725
    CHARGE:  cpu time      8.8692: real time      8.9269
    MIXING:  cpu time      0.0786: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time    177.8079: real time    179.3974

 eigenvalue-minimisations  :  6964
 total energy-change (2. order) : 0.2499134E-04  (-0.1310612E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7744491 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118181      1.471824     -3.729370 electrons x Angstroem
 Tr[quadrupol]    -11307.269707

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375237 eV
 added-field ion interaction         88.526129 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60837E-02    rms(broyden)= 0.60836E-02
  rms(prec ) = 0.75097E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4669
 37.3548 12.4291 12.4291  4.9061  3.1524  3.1524  2.6666  1.5446  1.5446  1.1169
  1.1169  0.6670  0.6670  1.5260  1.3847  1.3847  0.9567  0.9567  1.1602  0.6743
  0.6743  0.8621  0.8621  0.9877  0.9877  0.7255  0.7255  0.0000  0.0140  0.0127
  0.0425  0.0782  0.6882  0.6882  0.5585  0.5393  0.5393  0.2847  0.3901  0.3462
  0.3462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.06475856
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.29261492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31479452
  PAW double counting   =     57642.75565985   -57775.65390192
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.23331474
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72500845 eV

  energy without entropy =    -1265.72500845  energy(sigma->0) =    -1265.72500845


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time      0.8299: real time      0.8348
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time    169.9215: real time    171.4085
 BZINTS: Fermi energy:   -4.416772;  640.000000 electrons
         Band energy:-0.777725E+04;  BLOECHL correction:   -0.001871
       DOS:  cpu time      0.0751: real time      0.0755
    CHARGE:  cpu time      8.8712: real time      8.9265
    MIXING:  cpu time      0.0865: real time      0.0872
    --------------------------------------------
      LOOP:  cpu time    179.7917: real time    181.3398

 eigenvalue-minimisations  :  7060
 total energy-change (2. order) :-0.1963507E-04  (-0.1906137E-07)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7742656 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118355      1.471945     -3.729677 electrons x Angstroem
 Tr[quadrupol]    -11307.263471

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375299 eV
 added-field ion interaction         88.533428 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51900E-02    rms(broyden)= 0.51900E-02
  rms(prec ) = 0.65252E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5125
 39.5285 12.7653 12.7653  4.4461  3.4987  3.4987  2.9267  0.7552  1.4913  1.4913
  1.1111  1.1111  1.5600  1.3930  1.3930  1.1152  1.1152  0.9824  0.9824  0.8334
  0.8334  0.9509  0.9509  0.9404  0.9404  0.6106  0.6106  0.7650  0.7650  0.0525
  0.0002  0.0106  0.0141  0.0626  0.0770  0.6319  0.4904  0.4904  0.4754  0.3916
  0.3479  0.3479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.07199571
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.27895375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31475012
  PAW double counting   =     57642.75245252   -57775.65069450
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.25418840
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72502809 eV

  energy without entropy =    -1265.72502809  energy(sigma->0) =    -1265.72502809


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time      0.8283: real time      0.8333
    SETDIJ:  cpu time      0.0082: real time      0.0083
     EDDAV:  cpu time    179.4138: real time    180.9272
 BZINTS: Fermi energy:   -4.416755;  640.000000 electrons
         Band energy:-0.777724E+04;  BLOECHL correction:   -0.001871
       DOS:  cpu time      0.0752: real time      0.0758
    --------------------------------------------
      LOOP:  cpu time    180.3256: real time    181.8445

 eigenvalue-minimisations  :  7696
 total energy-change (2. order) :-0.1862645E-08  (-0.9203990E-08)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7742656 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.118352      1.471942     -3.729671 electrons x Angstroem
 Tr[quadrupol]    -11307.265202

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375297 eV
 added-field ion interaction         88.533265 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       366.07183351
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863522.28949490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.31477535
  PAW double counting   =     57642.75302391   -57775.65126724
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7777.24350892
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.72502809 eV

  energy without entropy =    -1265.72502809  energy(sigma->0) =    -1265.72502809


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -62.7771       2 -59.1906       3 -58.2316       4 -58.7122       5 -57.7581
       6 -57.7581       7 -56.8423       8 -61.5958       9 -62.7771      10 -60.1482
      11 -58.2316      12 -57.2624      13 -58.2316      14 -57.2624      15 -61.5958
      16 -57.7581      17 -56.8423      18 -62.0403      19 -61.5958      20 -60.6284
      21 -58.2316      22 -59.1906      23 -60.6284      24 -59.6698      25 -61.1035
      26 -62.0403      27 -59.6698      28 -58.7122      29 -60.1482      30 -59.1906
      31 -63.0197      32 -60.1482      33 -61.1035      34 -62.0403      35 -59.6698
      36 -58.7122      37 -58.7122      38 -57.7581      39 -60.1482      40 -61.1035
      41 -59.1906      42 -56.8423      43 -61.1035      44 -56.2761      45 -62.7771
      46 -56.2761      47 -56.1978      48 -63.0197      49 -56.2761      50 -61.5958
      51 -62.7771      52 -56.8423      53 -56.1978      54 -60.6284      55 -62.0403
      56 -56.1978      57 -57.2624      58 -63.0197      59 -63.0197      60 -56.2761
      61 -59.6698      62 -60.6284      63 -57.2624      64 -56.1978      65 -42.6219
      66 -43.5797      67 -43.5797      68 -42.6219      69 -44.5390      70 -47.1730
      71 -45.0109      72 -45.9359      73 -42.6219      74 -44.0578      75 -45.0109
      76 -46.8696      77 -43.1004      78 -45.5134      79 -39.9020      80 -44.0578
      81 -44.5390      82 -45.5134      83 -47.1730      84 -43.1004      85 -46.8696
      86 -43.5797      87 -44.0578      88 -45.9359      89 -45.0109      90 -40.1260
      91 -41.6664      92 -45.9359      93 -43.5797      94 -40.1260      95 -41.1769
      96 -45.5134      97 -46.8696      98 -42.1420      99 -41.1769     100 -41.1769
     101 -45.0109     102 -40.7325     103 -40.1260     104 -41.1769     105 -47.1730
     106 -40.7325     107 -39.9020     108 -41.6664     109 -40.7325     110 -40.7325
     111 -41.6664     112 -43.1004     113 -42.1420     114 -46.8696     115 -39.9020
     116 -47.1730     117 -43.1004     118 -42.1420     119 -45.9359     120 -44.5390
     121 -45.5134     122 -42.6219     123 -41.6664     124 -39.9020     125 -44.5390
     126 -44.0578     127 -40.1260     128 -42.1420     129 -75.1775     130 -75.1775
     131 -75.6250     132 -75.6250     133 -75.6250     134 -75.6250     135 -75.1775
     136 -76.2529     137 -76.2529     138 -76.4837     139 -76.4837     140 -76.4837
     141 -76.4837     142 -75.1775     143 -74.2120     144 -72.2960     145 -74.6876
     146 -71.8154     147 -71.8154     148 -71.3420     149 -71.3420     150 -70.4298
     151 -70.4298     152 -70.8463     153 -70.8463     154 -70.8463     155 -71.8154
     156 -70.8463     157 -70.4298     158 -69.8708     159 -69.8708     160 -69.7965
     161 -69.7965     162 -69.7965     163 -69.7965     164 -69.8708     165 -69.8708
     166 -70.4298     167 -71.8154     168 -71.3420     169 -71.3420     170 -74.6876
     171 -74.6876     172 -74.6876     173 -74.2120     174 -74.2120     175 -73.2535
     176 -73.2535     177 -73.7321     178 -73.7321     179 -73.7321     180 -73.7321
     181 -73.2535     182 -73.2535     183 -76.2529     184 -72.2960     185 -72.7744
     186 -72.7744     187 -72.7744     188 -72.7744     189 -72.2960     190 -72.2960
     191 -74.2120     192 -76.2529
 
 
 
 E-fermi :  -4.4168     XC(G=0):  -3.1614     alpha+bet : -1.9565

 Fermi energy:        -4.4167554258

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7183      2.00000
      2     -25.6787      2.00000
      3     -25.6787      2.00000
      4     -25.6472      2.00000
      5     -25.4284      2.00000
      6     -25.3992      2.00000
      7     -25.3992      2.00000
      8     -25.3648      2.00000
      9     -24.8005      2.00000
     10     -24.7669      2.00000
     11     -24.7669      2.00000
     12     -24.7344      2.00000
     13     -24.3488      2.00000
     14     -24.3166      2.00000
     15     -24.3166      2.00000
     16     -24.2836      2.00000
     17     -23.8599      2.00000
     18     -23.8272      2.00000
     19     -23.8272      2.00000
     20     -23.7945      2.00000
     21     -23.3840      2.00000
     22     -23.3515      2.00000
     23     -23.3515      2.00000
     24     -23.3187      2.00000
     25     -22.9041      2.00000
     26     -22.8716      2.00000
     27     -22.8716      2.00000
     28     -22.8388      2.00000
     29     -22.4256      2.00000
     30     -22.3930      2.00000
     31     -22.3930      2.00000
     32     -22.3602      2.00000
     33     -21.9464      2.00000
     34     -21.9139      2.00000
     35     -21.9139      2.00000
     36     -21.8811      2.00000
     37     -21.4680      2.00000
     38     -21.4355      2.00000
     39     -21.4355      2.00000
     40     -21.4027      2.00000
     41     -20.9875      2.00000
     42     -20.9550      2.00000
     43     -20.9550      2.00000
     44     -20.9222      2.00000
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 k-point     4 :       0.0000    0.2000    0.0000
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     11     -24.7567      2.00000
     12     -24.7360      2.00000
     13     -24.3473      2.00000
     14     -24.3267      2.00000
     15     -24.3064      2.00000
     16     -24.2852      2.00000
     17     -23.8583      2.00000
     18     -23.8374      2.00000
     19     -23.8171      2.00000
     20     -23.7961      2.00000
     21     -23.3824      2.00000
     22     -23.3616      2.00000
     23     -23.3414      2.00000
     24     -23.3203      2.00000
     25     -22.9025      2.00000
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     27     -22.8615      2.00000
     28     -22.8404      2.00000
     29     -22.4240      2.00000
     30     -22.4031      2.00000
     31     -22.3829      2.00000
     32     -22.3618      2.00000
     33     -21.9448      2.00000
     34     -21.9240      2.00000
     35     -21.9037      2.00000
     36     -21.8827      2.00000
     37     -21.4664      2.00000
     38     -21.4456      2.00000
     39     -21.4254      2.00000
     40     -21.4043      2.00000
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     42     -20.9651      2.00000
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     44     -20.9238      2.00000
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     51     -19.9762      2.00000
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     59     -18.9542      2.00000
     60     -18.9445      2.00000
     61     -18.9304      2.00000
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     65     -17.4021      2.00000
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     68     -17.3936      2.00000
     69     -17.1285      2.00000
     70     -17.1275      2.00000
     71     -17.1215      2.00000
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     77     -16.0159      2.00000
     78     -16.0107      2.00000
     79     -16.0084      2.00000
     80     -15.9889      2.00000
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     82     -15.5082      2.00000
     83     -15.5064      2.00000
     84     -15.4861      2.00000
     85     -15.0426      2.00000
     86     -15.0370      2.00000
     87     -15.0351      2.00000
     88     -15.0148      2.00000
     89     -14.5611      2.00000
     90     -14.5554      2.00000
     91     -14.5535      2.00000
     92     -14.5332      2.00000
     93     -14.0831      2.00000
     94     -14.0774      2.00000
     95     -14.0756      2.00000
     96     -14.0552      2.00000
     97     -13.6038      2.00000
     98     -13.5981      2.00000
     99     -13.5962      2.00000
    100     -13.5759      2.00000
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    103     -13.1178      2.00000
    104     -13.0975      2.00000
    105     -12.6451      2.00000
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    108     -12.6172      2.00000
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    112     -12.1705      2.00000
    113     -12.1648      2.00000
    114     -12.1630      2.00000
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    117     -12.0733      2.00000
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    120     -11.9089      2.00000
    121     -11.8997      2.00000
    122     -11.7890      2.00000
    123     -11.7827      2.00000
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    125     -11.6969      2.00000
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    135     -11.3703      2.00000
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    144     -11.1948      2.00000
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    150     -10.8851      2.00000
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 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
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     10     -24.7861      2.00000
     11     -24.7475      2.00000
     12     -24.7408      2.00000
     13     -24.3427      2.00000
     14     -24.3358      2.00000
     15     -24.2972      2.00000
     16     -24.2899      2.00000
     17     -23.8537      2.00000
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     20     -23.8008      2.00000
     21     -23.3779      2.00000
     22     -23.3707      2.00000
     23     -23.3321      2.00000
     24     -23.3250      2.00000
     25     -22.8980      2.00000
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     29     -22.4194      2.00000
     30     -22.4122      2.00000
     31     -22.3736      2.00000
     32     -22.3665      2.00000
     33     -21.9403      2.00000
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     65     -17.4008      2.00000
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     69     -17.1309      2.00000
     70     -17.1292      2.00000
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     80     -15.9887      2.00000
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     84     -15.4862      2.00000
     85     -15.0486      2.00000
     86     -15.0336      2.00000
     87     -15.0324      2.00000
     88     -15.0149      2.00000
     89     -14.5670      2.00000
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     91     -14.5509      2.00000
     92     -14.5333      2.00000
     93     -14.0891      2.00000
     94     -14.0740      2.00000
     95     -14.0729      2.00000
     96     -14.0553      2.00000
     97     -13.6097      2.00000
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    269      -6.4413      2.00000
    270      -6.4148      2.00000
    271      -6.3434      2.00000
    272      -6.3382      2.00000
    273      -6.3328      2.00000
    274      -6.3000      2.00000
    275      -6.2414      2.00000
    276      -6.1777      2.00000
    277      -6.1720      2.00000
    278      -6.1243      2.00000
    279      -6.0355      2.00000
    280      -5.9969      2.00000
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    282      -5.9613      2.00000
    283      -5.9213      2.00000
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    319      -4.4211      2.05903
    320      -4.4187      1.85787
    321      -4.4164      0.34144
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    420      -0.0167      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
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      2     -25.6917      2.00000
      3     -25.6713      2.00000
      4     -25.6475      2.00000
      5     -25.4293      2.00000
      6     -25.4080      2.00000
      7     -25.3873      2.00000
      8     -25.3669      2.00000
      9     -24.7982      2.00000
     10     -24.7775      2.00000
     11     -24.7573      2.00000
     12     -24.7357      2.00000
     13     -24.3475      2.00000
     14     -24.3267      2.00000
     15     -24.3063      2.00000
     16     -24.2851      2.00000
     17     -23.8582      2.00000
     18     -23.8375      2.00000
     19     -23.8172      2.00000
     20     -23.7959      2.00000
     21     -23.3825      2.00000
     22     -23.3617      2.00000
     23     -23.3414      2.00000
     24     -23.3201      2.00000
     25     -22.9026      2.00000
     26     -22.8818      2.00000
     27     -22.8615      2.00000
     28     -22.8402      2.00000
     29     -22.4240      2.00000
     30     -22.4032      2.00000
     31     -22.3829      2.00000
     32     -22.3617      2.00000
     33     -21.9448      2.00000
     34     -21.9241      2.00000
     35     -21.9038      2.00000
     36     -21.8825      2.00000
     37     -21.4665      2.00000
     38     -21.4457      2.00000
     39     -21.4254      2.00000
     40     -21.4041      2.00000
     41     -20.9860      2.00000
     42     -20.9652      2.00000
     43     -20.9449      2.00000
     44     -20.9236      2.00000
     45     -20.5121      2.00000
     46     -20.4913      2.00000
     47     -20.4710      2.00000
     48     -20.4497      2.00000
     49     -20.0174      2.00000
     50     -19.9967      2.00000
     51     -19.9765      2.00000
     52     -19.9551      2.00000
     53     -19.5928      2.00000
     54     -19.5718      2.00000
     55     -19.5513      2.00000
     56     -19.5304      2.00000
     57     -18.9966      2.00000
     58     -18.9809      2.00000
     59     -18.9653      2.00000
     60     -18.9420      2.00000
     61     -18.9408      2.00000
     62     -18.9208      2.00000
     63     -18.9006      2.00000
     64     -18.8885      2.00000
     65     -17.4027      2.00000
     66     -17.3968      2.00000
     67     -17.3949      2.00000
     68     -17.3943      2.00000
     69     -17.1284      2.00000
     70     -17.1253      2.00000
     71     -17.1198      2.00000
     72     -17.1189      2.00000
     73     -16.4495      2.00000
     74     -16.4365      2.00000
     75     -16.4285      2.00000
     76     -16.4265      2.00000
     77     -16.0214      2.00000
     78     -16.0075      2.00000
     79     -15.9985      2.00000
     80     -15.9964      2.00000
     81     -15.5190      2.00000
     82     -15.5056      2.00000
     83     -15.4966      2.00000
     84     -15.4939      2.00000
     85     -15.0478      2.00000
     86     -15.0342      2.00000
     87     -15.0252      2.00000
     88     -15.0225      2.00000
     89     -14.5662      2.00000
     90     -14.5527      2.00000
     91     -14.5437      2.00000
     92     -14.5409      2.00000
     93     -14.0882      2.00000
     94     -14.0747      2.00000
     95     -14.0657      2.00000
     96     -14.0629      2.00000
     97     -13.6089      2.00000
     98     -13.5954      2.00000
     99     -13.5864      2.00000
    100     -13.5836      2.00000
    101     -13.1305      2.00000
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    103     -13.1080      2.00000
    104     -13.1052      2.00000
    105     -12.6502      2.00000
    106     -12.6367      2.00000
    107     -12.6277      2.00000
    108     -12.6249      2.00000
    109     -12.2248      2.00000
    110     -12.1993      2.00000
    111     -12.1895      2.00000
    112     -12.1756      2.00000
    113     -12.1621      2.00000
    114     -12.1531      2.00000
    115     -12.1505      2.00000
    116     -12.1455      2.00000
    117     -12.0528      2.00000
    118     -11.9321      2.00000
    119     -11.9219      2.00000
    120     -11.8942      2.00000
    121     -11.8720      2.00000
    122     -11.8363      2.00000
    123     -11.7816      2.00000
    124     -11.7646      2.00000
    125     -11.7628      2.00000
    126     -11.7321      2.00000
    127     -11.6824      2.00000
    128     -11.6689      2.00000
    129     -11.6597      2.00000
    130     -11.6565      2.00000
    131     -11.6176      2.00000
    132     -11.6031      2.00000
    133     -11.4816      2.00000
    134     -11.3890      2.00000
    135     -11.3519      2.00000
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    148     -11.0600      2.00000
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    150     -10.8572      2.00000
    151     -10.8060      2.00000
    152     -10.7972      2.00000
    153     -10.7767      2.00000
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    188      -9.7301      2.00000
    189      -9.7150      2.00000
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    192      -9.5843      2.00000
    193      -9.4739      2.00000
    194      -9.4286      2.00000
    195      -9.3526      2.00000
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    200      -9.2505      2.00000
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    202      -9.2286      2.00000
    203      -9.1943      2.00000
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    205      -8.9986      2.00000
    206      -8.9486      2.00000
    207      -8.8737      2.00000
    208      -8.8685      2.00000
    209      -8.8493      2.00000
    210      -8.8207      2.00000
    211      -8.7792      2.00000
    212      -8.7719      2.00000
    213      -8.7574      2.00000
    214      -8.7502      2.00000
    215      -8.7148      2.00000
    216      -8.6255      2.00000
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    218      -8.4701      2.00000
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    220      -8.3896      2.00000
    221      -8.3698      2.00000
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    224      -8.2924      2.00000
    225      -8.2785      2.00000
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    230      -7.9909      2.00000
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    268      -6.4737      2.00000
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    270      -6.4160      2.00000
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    300      -5.0899      2.00000
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    302      -4.9350      2.00000
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    304      -4.8831      2.00000
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    318      -4.4444      2.00000
    319      -4.4184      1.94045
    320      -4.4136     -0.02534
    321      -4.4047      0.00000
    322      -4.2710      0.00000
    323      -4.2275      0.00000
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    326      -3.9707      0.00000
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 k-point     8 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.7162      2.00000
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 k-point    11 :       0.4000    0.4000    0.0000
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      2     -25.6940      2.00000
      3     -25.6721      2.00000
      4     -25.6464      2.00000
      5     -25.4305      2.00000
      6     -25.4067      2.00000
      7     -25.3870      2.00000
      8     -25.3674      2.00000
      9     -24.7978      2.00000
     10     -24.7779      2.00000
     11     -24.7575      2.00000
     12     -24.7354      2.00000
     13     -24.3476      2.00000
     14     -24.3265      2.00000
     15     -24.3064      2.00000
     16     -24.2851      2.00000
     17     -23.8582      2.00000
     18     -23.8375      2.00000
     19     -23.8173      2.00000
     20     -23.7958      2.00000
     21     -23.3825      2.00000
     22     -23.3617      2.00000
     23     -23.3415      2.00000
     24     -23.3200      2.00000
     25     -22.9026      2.00000
     26     -22.8818      2.00000
     27     -22.8616      2.00000
     28     -22.8401      2.00000
     29     -22.4240      2.00000
     30     -22.4032      2.00000
     31     -22.3830      2.00000
     32     -22.3616      2.00000
     33     -21.9448      2.00000
     34     -21.9241      2.00000
     35     -21.9039      2.00000
     36     -21.8824      2.00000
     37     -21.4665      2.00000
     38     -21.4457      2.00000
     39     -21.4255      2.00000
     40     -21.4040      2.00000
     41     -20.9859      2.00000
     42     -20.9652      2.00000
     43     -20.9450      2.00000
     44     -20.9235      2.00000
     45     -20.5121      2.00000
     46     -20.4912      2.00000
     47     -20.4710      2.00000
     48     -20.4496      2.00000
     49     -20.0173      2.00000
     50     -19.9969      2.00000
     51     -19.9767      2.00000
     52     -19.9550      2.00000
     53     -19.5932      2.00000
     54     -19.5714      2.00000
     55     -19.5513      2.00000
     56     -19.5305      2.00000
     57     -18.9893      2.00000
     58     -18.9872      2.00000
     59     -18.9671      2.00000
     60     -18.9501      2.00000
     61     -18.9364      2.00000
     62     -18.9136      2.00000
     63     -18.8986      2.00000
     64     -18.8933      2.00000
     65     -17.4026      2.00000
     66     -17.3968      2.00000
     67     -17.3949      2.00000
     68     -17.3944      2.00000
     69     -17.1332      2.00000
     70     -17.1303      2.00000
     71     -17.1151      2.00000
     72     -17.1139      2.00000
     73     -16.4551      2.00000
     74     -16.4315      2.00000
     75     -16.4305      2.00000
     76     -16.4237      2.00000
     77     -16.0275      2.00000
     78     -16.0016      2.00000
     79     -16.0009      2.00000
     80     -15.9938      2.00000
     81     -15.5251      2.00000
     82     -15.4990      2.00000
     83     -15.4989      2.00000
     84     -15.4918      2.00000
     85     -15.0539      2.00000
     86     -15.0277      2.00000
     87     -15.0276      2.00000
     88     -15.0204      2.00000
     89     -14.5723      2.00000
     90     -14.5461      2.00000
     91     -14.5460      2.00000
     92     -14.5389      2.00000
     93     -14.0943      2.00000
     94     -14.0681      2.00000
     95     -14.0680      2.00000
     96     -14.0609      2.00000
     97     -13.6150      2.00000
     98     -13.5888      2.00000
     99     -13.5887      2.00000
    100     -13.5816      2.00000
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    103     -13.1103      2.00000
    104     -13.1032      2.00000
    105     -12.6563      2.00000
    106     -12.6300      2.00000
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    108     -12.6229      2.00000
    109     -12.2411      2.00000
    110     -12.1880      2.00000
    111     -12.1817      2.00000
    112     -12.1556      2.00000
    113     -12.1554      2.00000
    114     -12.1483      2.00000
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    122     -11.8727      2.00000
    123     -11.8176      2.00000
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    126     -11.6885      2.00000
    127     -11.6792      2.00000
    128     -11.6623      2.00000
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    131     -11.5989      2.00000
    132     -11.5654      2.00000
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    134     -11.3837      2.00000
    135     -11.3771      2.00000
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    150     -10.8697      2.00000
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    152     -10.7953      2.00000
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 k-point    12 :      -0.4000    0.4000    0.0000
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      3     -25.6823      2.00000
      4     -25.6450      2.00000
      5     -25.4317      2.00000
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      8     -25.3657      2.00000
      9     -24.7995      2.00000
     10     -24.7677      2.00000
     11     -24.7676      2.00000
     12     -24.7338      2.00000
     13     -24.3492      2.00000
     14     -24.3165      2.00000
     15     -24.3164      2.00000
     16     -24.2834      2.00000
     17     -23.8598      2.00000
     18     -23.8274      2.00000
     19     -23.8274      2.00000
     20     -23.7942      2.00000
     21     -23.3841      2.00000
     22     -23.3516      2.00000
     23     -23.3516      2.00000
     24     -23.3184      2.00000
     25     -22.9041      2.00000
     26     -22.8717      2.00000
     27     -22.8717      2.00000
     28     -22.8385      2.00000
     29     -22.4256      2.00000
     30     -22.3932      2.00000
     31     -22.3931      2.00000
     32     -22.3600      2.00000
     33     -21.9464      2.00000
     34     -21.9140      2.00000
     35     -21.9140      2.00000
     36     -21.8808      2.00000
     37     -21.4680      2.00000
     38     -21.4356      2.00000
     39     -21.4356      2.00000
     40     -21.4024      2.00000
     41     -20.9875      2.00000
     42     -20.9551      2.00000
     43     -20.9551      2.00000
     44     -20.9219      2.00000
     45     -20.5137      2.00000
     46     -20.4812      2.00000
     47     -20.4811      2.00000
     48     -20.4480      2.00000
     49     -20.0189      2.00000
     50     -19.9868      2.00000
     51     -19.9868      2.00000
     52     -19.9534      2.00000
     53     -19.5946      2.00000
     54     -19.5615      2.00000
     55     -19.5613      2.00000
     56     -19.5288      2.00000
     57     -18.9932      2.00000
     58     -18.9772      2.00000
     59     -18.9750      2.00000
     60     -18.9487      2.00000
     61     -18.9360      2.00000
     62     -18.9086      2.00000
     63     -18.9060      2.00000
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    225      -8.2710      2.00000
    226      -8.2680      2.00000
    227      -8.2387      2.00000
    228      -8.1463      2.00000
    229      -8.0397      2.00000
    230      -7.9794      2.00000
    231      -7.9238      2.00000
    232      -7.9147      2.00000
    233      -7.8986      2.00000
    234      -7.8850      2.00000
    235      -7.8082      2.00000
    236      -7.8078      2.00000
    237      -7.7923      2.00000
    238      -7.7908      2.00000
    239      -7.7601      2.00000
    240      -7.6679      2.00000
    241      -7.5605      2.00000
    242      -7.5009      2.00000
    243      -7.4447      2.00000
    244      -7.4357      2.00000
    245      -7.4148      2.00000
    246      -7.4041      2.00000
    247      -7.3249      2.00000
    248      -7.3248      2.00000
    249      -7.3125      2.00000
    250      -7.3065      2.00000
    251      -7.2797      2.00000
    252      -7.1869      2.00000
    253      -7.0823      2.00000
    254      -7.0206      2.00000
    255      -6.9661      2.00000
    256      -6.9569      2.00000
    257      -6.9471      2.00000
    258      -6.9301      2.00000
    259      -6.8565      2.00000
    260      -6.8554      2.00000
    261      -6.8411      2.00000
    262      -6.8352      2.00000
    263      -6.8031      2.00000
    264      -6.7138      2.00000
    265      -6.6012      2.00000
    266      -6.5457      2.00000
    267      -6.4857      2.00000
    268      -6.4775      2.00000
    269      -6.4378      2.00000
    270      -6.4262      2.00000
    271      -6.3528      2.00000
    272      -6.3461      2.00000
    273      -6.3343      2.00000
    274      -6.3123      2.00000
    275      -6.2992      2.00000
    276      -6.2064      2.00000
    277      -6.1285      2.00000
    278      -6.0484      2.00000
    279      -6.0045      2.00000
    280      -5.9987      2.00000
    281      -5.9935      2.00000
    282      -5.9740      2.00000
    283      -5.9159      2.00000
    284      -5.9025      2.00000
    285      -5.9023      2.00000
    286      -5.8739      2.00000
    287      -5.8327      2.00000
    288      -5.7792      2.00000
    289      -5.6294      2.00000
    290      -5.6122      2.00000
    291      -5.5172      2.00000
    292      -5.5091      2.00000
    293      -5.4681      2.00000
    294      -5.4248      2.00000
    295      -5.4181      2.00000
    296      -5.2098      2.00000
    297      -5.2083      2.00000
    298      -5.1313      2.00000
    299      -5.1055      2.00000
    300      -5.0927      2.00000
    301      -5.0697      2.00000
    302      -4.9671      2.00000
    303      -4.8846      2.00000
    304      -4.8548      2.00000
    305      -4.8461      2.00000
    306      -4.8389      2.00000
    307      -4.7963      2.00000
    308      -4.7221      2.00000
    309      -4.7210      2.00000
    310      -4.6848      2.00000
    311      -4.6122      2.00000
    312      -4.5427      2.00000
    313      -4.5366      2.00000
    314      -4.5104      2.00000
    315      -4.5088      2.00000
    316      -4.4924      2.00000
    317      -4.4462      2.00000
    318      -4.4422      2.00000
    319      -4.4287      2.00000
    320      -4.4200      2.03874
    321      -4.4119      0.03916
    322      -4.2560      0.00000
    323      -4.2237      0.00000
    324      -4.2181      0.00000
    325      -4.1646      0.00000
    326      -3.9712      0.00000
    327      -3.8932      0.00000
    328      -3.8327      0.00000
    329      -3.6293      0.00000
    330      -3.6276      0.00000
    331      -3.4970      0.00000
    332      -3.4801      0.00000
    333      -3.4474      0.00000
    334      -3.3623      0.00000
    335      -3.3622      0.00000
    336      -3.3328      0.00000
    337      -3.2564      0.00000
    338      -3.1519      0.00000
    339      -3.0139      0.00000
    340      -2.8561      0.00000
    341      -2.8126      0.00000
    342      -2.7973      0.00000
    343      -2.7904      0.00000
    344      -2.7083      0.00000
    345      -2.6747      0.00000
    346      -2.6437      0.00000
    347      -2.5309      0.00000
    348      -2.5246      0.00000
    349      -2.4981      0.00000
    350      -2.4899      0.00000
    351      -2.4158      0.00000
    352      -2.3388      0.00000
    353      -2.2909      0.00000
    354      -2.2807      0.00000
    355      -2.2621      0.00000
    356      -2.2239      0.00000
    357      -2.1707      0.00000
    358      -2.1457      0.00000
    359      -2.0987      0.00000
    360      -2.0763      0.00000
    361      -2.0295      0.00000
    362      -2.0286      0.00000
    363      -2.0271      0.00000
    364      -1.9767      0.00000
    365      -1.9372      0.00000
    366      -1.8042      0.00000
    367      -1.7727      0.00000
    368      -1.7712      0.00000
    369      -1.7662      0.00000
    370      -1.7201      0.00000
    371      -1.7085      0.00000
    372      -1.7074      0.00000
    373      -1.6648      0.00000
    374      -1.5874      0.00000
    375      -1.5512      0.00000
    376      -1.5484      0.00000
    377      -1.4435      0.00000
    378      -1.4435      0.00000
    379      -1.3290      0.00000
    380      -1.2885      0.00000
    381      -1.2717      0.00000
    382      -1.2393      0.00000
    383      -1.1936      0.00000
    384      -1.1874      0.00000
    385      -1.1734      0.00000
    386      -1.0827      0.00000
    387      -1.0724      0.00000
    388      -1.0589      0.00000
    389      -0.9792      0.00000
    390      -0.9272      0.00000
    391      -0.8502      0.00000
    392      -0.8119      0.00000
    393      -0.8085      0.00000
    394      -0.8024      0.00000
    395      -0.7508      0.00000
    396      -0.7483      0.00000
    397      -0.7450      0.00000
    398      -0.7001      0.00000
    399      -0.6714      0.00000
    400      -0.6010      0.00000
    401      -0.5918      0.00000
    402      -0.4848      0.00000
    403      -0.4501      0.00000
    404      -0.4335      0.00000
    405      -0.4036      0.00000
    406      -0.3708      0.00000
    407      -0.3289      0.00000
    408      -0.3115      0.00000
    409      -0.2743      0.00000
    410      -0.2428      0.00000
    411      -0.2410      0.00000
    412      -0.2189      0.00000
    413      -0.2020      0.00000
    414      -0.1736      0.00000
    415      -0.1237      0.00000
    416      -0.1120      0.00000
    417      -0.0951      0.00000
    418      -0.0949      0.00000
    419      -0.0205      0.00000
    420      -0.0008      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
 10.505  13.976   0.001  -0.002   0.002  -0.005   0.010  -0.007
 13.976  18.594   0.002  -0.003   0.002  -0.007   0.013  -0.010
  0.001   0.002  -4.583   0.009  -0.005   8.963  -0.014   0.007
 -0.002  -0.003   0.009  -4.602   0.013  -0.014   8.992  -0.020
  0.002   0.002  -0.005   0.013  -4.587   0.007  -0.020   8.968
 -0.005  -0.007   8.963  -0.014   0.007 -19.677   0.021  -0.010
  0.010   0.013  -0.014   8.992  -0.020   0.021 -19.722   0.030
 -0.007  -0.010   0.007  -0.020   8.968  -0.010   0.030 -19.685
 total augmentation occupancy for first ion, spin component:            1
  8.600  -3.862   0.394  -0.968   0.565   0.073  -0.181   0.104
 -3.862   1.855  -0.246   0.595  -0.353  -0.044   0.110  -0.063
  0.394  -0.246   1.325  -0.296   0.177   0.091  -0.046   0.026
 -0.968   0.595  -0.296   1.956  -0.424  -0.046   0.191  -0.067
  0.565  -0.353   0.177  -0.424   1.457   0.026  -0.067   0.111
  0.073  -0.044   0.091  -0.046   0.026   0.007  -0.007   0.004
 -0.181   0.110  -0.046   0.191  -0.067  -0.007   0.022  -0.010
  0.104  -0.063   0.026  -0.067   0.111   0.004  -0.010   0.010


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


    CHARGE:  cpu time      8.6940: real time      8.7511
    FORLOC:  cpu time      0.7859: real time      0.7904
    FORNL :  cpu time    284.7451: real time    286.4559
    STRESS:  cpu time    215.2889: real time    217.1424
    FORCOR:  cpu time      1.3256: real time      1.3330
    FORHAR:  cpu time      0.9752: real time      0.9808
    MIXING:  cpu time      0.0790: real time      0.0796
    OFIELD:  cpu time      0.0002: real time      0.0006

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

         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)  -12.29034

 E6    (eV) :    -9.1812
 E8    (eV) :    -3.1091
 % E8        : 25.30
    FORVDW:  cpu time      3.7802: real time      3.8012

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   277.91387   277.91387   277.91387
  Ewald  847452.65208845746.96599************  3165.51248 -5004.03817 -7442.57640
  Hartree855336.75643855011.42850************  1027.20739 -1381.64087 -2133.67460
  E(xc)   -2483.71955 -2493.13476 -2440.81181    14.20676   -24.61134   -36.04932
  Local  ************************************ -3853.32831  5799.66624  8728.91379
  n-local  -962.23520  -922.58846 -1120.23722   -50.93595    93.05430   133.09410
  augment    35.91025    36.16235    34.71946    -0.51459     0.54548     0.85006
  Kinetic 10775.53089 10988.52810  9884.77894  -299.63625   511.76949   741.71713
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -15.28333   -15.23157   -13.35044     0.21096    -0.42038    -0.77898
  -------------------------------------------------------------------------------------
  Total       3.74344     2.38137    14.05721     2.72250    -5.67524    -8.50422
  in kB       0.91402     0.58145     3.43230     0.66474    -1.38570    -2.07644
  external pressure =        1.64 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     6561.83
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094 -0.021336282  0.054062792
     1.983545134 10.227272621  0.000000000    -0.000000000  0.097777779  0.038588726
   -40.089351639-27.856191050 70.583219390     0.000000000  0.000000000  0.014167673

  length of vectors
     9.089992317 10.417847981 85.820244431     0.124420510  0.105117000  0.014167673


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.655E+02 0.415E+02 -.139E+04   -.681E+02 -.433E+02 0.139E+04   0.226E+01 0.160E+01 -.331E+01   -.678E-03 -.205E-02 0.932E-01
   0.627E+02 0.436E+02 -.577E+02   -.654E+02 -.455E+02 0.629E+02   0.288E+01 0.200E+01 -.498E+01   0.108E-05 -.258E-06 0.113E+00
   0.627E+02 0.436E+02 0.319E+03   -.654E+02 -.455E+02 -.313E+03   0.288E+01 0.200E+01 -.498E+01   0.310E-05 -.466E-05 0.113E+00
   0.627E+02 0.436E+02 0.130E+03   -.654E+02 -.455E+02 -.125E+03   0.288E+01 0.200E+01 -.498E+01   0.102E-05 0.175E-05 0.113E+00
   0.627E+02 0.436E+02 0.507E+03   -.655E+02 -.455E+02 -.502E+03   0.289E+01 0.200E+01 -.498E+01   -.186E-04 0.263E-04 0.113E+00
   0.627E+02 0.436E+02 0.507E+03   -.655E+02 -.455E+02 -.502E+03   0.289E+01 0.200E+01 -.498E+01   -.259E-04 0.211E-04 0.113E+00
   0.630E+02 0.432E+02 0.882E+03   -.658E+02 -.451E+02 -.877E+03   0.292E+01 0.204E+01 -.502E+01   -.121E-02 -.904E-04 0.113E+00
   0.629E+02 0.434E+02 -.999E+03   -.656E+02 -.453E+02 0.100E+04   0.287E+01 0.199E+01 -.494E+01   0.197E-04 0.147E-04 0.113E+00
   0.655E+02 0.415E+02 -.139E+04   -.681E+02 -.433E+02 0.139E+04   0.226E+01 0.160E+01 -.331E+01   -.678E-03 -.205E-02 0.932E-01
   0.627E+02 0.436E+02 -.434E+03   -.654E+02 -.455E+02 0.439E+03   0.288E+01 0.200E+01 -.498E+01   0.275E-05 -.940E-06 0.113E+00
   0.627E+02 0.436E+02 0.319E+03   -.654E+02 -.455E+02 -.313E+03   0.288E+01 0.200E+01 -.498E+01   0.155E-05 -.290E-05 0.113E+00
   0.627E+02 0.437E+02 0.695E+03   -.654E+02 -.456E+02 -.690E+03   0.287E+01 0.199E+01 -.496E+01   0.910E-05 -.112E-03 0.113E+00
   0.627E+02 0.436E+02 0.319E+03   -.654E+02 -.455E+02 -.313E+03   0.288E+01 0.200E+01 -.498E+01   0.472E-05 -.760E-05 0.113E+00
   0.627E+02 0.437E+02 0.695E+03   -.654E+02 -.456E+02 -.690E+03   0.287E+01 0.199E+01 -.496E+01   0.438E-04 -.137E-03 0.113E+00
   0.629E+02 0.434E+02 -.999E+03   -.656E+02 -.453E+02 0.100E+04   0.287E+01 0.199E+01 -.494E+01   0.198E-04 0.147E-04 0.113E+00
   0.627E+02 0.436E+02 0.507E+03   -.655E+02 -.455E+02 -.502E+03   0.289E+01 0.200E+01 -.498E+01   -.170E-04 0.315E-04 0.113E+00
   0.630E+02 0.432E+02 0.882E+03   -.658E+02 -.451E+02 -.877E+03   0.292E+01 0.204E+01 -.502E+01   -.109E-02 -.111E-04 0.113E+00
   0.621E+02 0.442E+02 -.118E+04   -.648E+02 -.461E+02 0.119E+04   0.289E+01 0.200E+01 -.499E+01   -.338E-03 0.335E-03 0.111E+00
   0.629E+02 0.434E+02 -.999E+03   -.656E+02 -.453E+02 0.100E+04   0.287E+01 0.199E+01 -.494E+01   0.197E-04 0.147E-04 0.113E+00
   0.627E+02 0.436E+02 -.622E+03   -.654E+02 -.455E+02 0.627E+03   0.288E+01 0.200E+01 -.498E+01   -.255E-05 0.220E-05 0.113E+00
   0.627E+02 0.436E+02 0.319E+03   -.654E+02 -.455E+02 -.313E+03   0.288E+01 0.200E+01 -.498E+01   0.311E-05 -.587E-05 0.113E+00
   0.627E+02 0.436E+02 -.577E+02   -.654E+02 -.455E+02 0.629E+02   0.288E+01 0.200E+01 -.498E+01   0.958E-06 0.168E-07 0.113E+00
   0.627E+02 0.436E+02 -.622E+03   -.654E+02 -.455E+02 0.627E+03   0.288E+01 0.200E+01 -.498E+01   -.253E-05 0.217E-05 0.113E+00
   0.627E+02 0.436E+02 -.246E+03   -.654E+02 -.455E+02 0.251E+03   0.288E+01 0.200E+01 -.498E+01   -.118E-05 0.303E-05 0.113E+00
   0.627E+02 0.436E+02 -.810E+03   -.654E+02 -.455E+02 0.815E+03   0.289E+01 0.200E+01 -.499E+01   0.122E-05 -.368E-05 0.113E+00
   0.621E+02 0.442E+02 -.118E+04   -.648E+02 -.461E+02 0.119E+04   0.289E+01 0.200E+01 -.499E+01   -.338E-03 0.335E-03 0.111E+00
   0.627E+02 0.436E+02 -.246E+03   -.654E+02 -.455E+02 0.251E+03   0.288E+01 0.200E+01 -.498E+01   -.116E-05 0.312E-05 0.113E+00
   0.627E+02 0.436E+02 0.130E+03   -.654E+02 -.455E+02 -.125E+03   0.288E+01 0.200E+01 -.498E+01   0.883E-06 0.169E-05 0.113E+00
   0.627E+02 0.436E+02 -.434E+03   -.654E+02 -.455E+02 0.439E+03   0.288E+01 0.200E+01 -.498E+01   0.274E-05 -.101E-05 0.113E+00
   0.627E+02 0.436E+02 -.577E+02   -.654E+02 -.455E+02 0.629E+02   0.288E+01 0.200E+01 -.498E+01   0.113E-05 -.387E-06 0.113E+00
   0.651E+02 0.457E+02 -.150E+04   -.674E+02 -.476E+02 0.151E+04   0.186E+01 0.148E+01 -.294E+01   -.166E-02 -.150E-02 0.530E-01
   0.627E+02 0.436E+02 -.434E+03   -.654E+02 -.455E+02 0.439E+03   0.288E+01 0.200E+01 -.498E+01   0.275E-05 -.990E-06 0.113E+00
   0.627E+02 0.436E+02 -.810E+03   -.654E+02 -.455E+02 0.815E+03   0.289E+01 0.200E+01 -.499E+01   0.123E-05 -.373E-05 0.113E+00
   0.621E+02 0.442E+02 -.118E+04   -.648E+02 -.461E+02 0.119E+04   0.289E+01 0.200E+01 -.499E+01   -.338E-03 0.335E-03 0.111E+00
   0.627E+02 0.436E+02 -.246E+03   -.654E+02 -.455E+02 0.251E+03   0.288E+01 0.200E+01 -.498E+01   -.118E-05 0.319E-05 0.113E+00
   0.627E+02 0.436E+02 0.130E+03   -.654E+02 -.455E+02 -.125E+03   0.288E+01 0.200E+01 -.498E+01   0.391E-06 0.814E-06 0.113E+00
   0.627E+02 0.436E+02 0.130E+03   -.654E+02 -.455E+02 -.125E+03   0.288E+01 0.200E+01 -.498E+01   0.223E-06 0.739E-06 0.113E+00
   0.627E+02 0.436E+02 0.507E+03   -.655E+02 -.455E+02 -.502E+03   0.289E+01 0.200E+01 -.498E+01   -.246E-04 0.262E-04 0.113E+00
   0.627E+02 0.436E+02 -.434E+03   -.654E+02 -.455E+02 0.439E+03   0.288E+01 0.200E+01 -.498E+01   0.274E-05 -.106E-05 0.113E+00
   0.627E+02 0.436E+02 -.810E+03   -.654E+02 -.455E+02 0.815E+03   0.289E+01 0.200E+01 -.499E+01   0.121E-05 -.371E-05 0.113E+00
   0.627E+02 0.436E+02 -.577E+02   -.654E+02 -.455E+02 0.629E+02   0.288E+01 0.200E+01 -.498E+01   0.911E-06 0.144E-06 0.113E+00
   0.630E+02 0.432E+02 0.882E+03   -.658E+02 -.451E+02 -.877E+03   0.292E+01 0.204E+01 -.502E+01   -.113E-02 -.774E-04 0.113E+00
   0.627E+02 0.436E+02 -.810E+03   -.654E+02 -.455E+02 0.815E+03   0.289E+01 0.200E+01 -.499E+01   0.123E-05 -.370E-05 0.113E+00
   0.635E+02 0.414E+02 0.123E+04   -.666E+02 -.434E+02 -.122E+04   0.258E+01 0.162E+01 -.512E+01   -.271E-01 -.160E-01 0.917E-01
   0.655E+02 0.415E+02 -.139E+04   -.681E+02 -.433E+02 0.139E+04   0.226E+01 0.160E+01 -.331E+01   -.678E-03 -.205E-02 0.932E-01
   0.635E+02 0.414E+02 0.123E+04   -.666E+02 -.434E+02 -.122E+04   0.258E+01 0.162E+01 -.512E+01   -.274E-01 -.163E-01 0.918E-01
   0.617E+02 0.453E+02 0.108E+04   -.644E+02 -.472E+02 -.107E+04   0.255E+01 0.182E+01 -.470E+01   -.210E-02 -.420E-02 0.940E-01
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   -.721E+02 -.450E+02 0.173E+04   0.909E+02 0.581E+02 -.177E+04   -.181E+02 -.127E+02 0.337E+02   0.307E-02 -.131E-02 0.670E-01
   -.721E+02 -.450E+02 0.173E+04   0.909E+02 0.581E+02 -.177E+04   -.181E+02 -.127E+02 0.337E+02   0.264E-02 -.533E-03 0.669E-01
   -.721E+02 -.450E+02 0.173E+04   0.909E+02 0.581E+02 -.177E+04   -.181E+02 -.127E+02 0.337E+02   0.228E-02 -.788E-03 0.674E-01
   -.721E+02 -.450E+02 0.173E+04   0.909E+02 0.581E+02 -.177E+04   -.181E+02 -.127E+02 0.337E+02   0.284E-02 -.146E-02 0.675E-01
   -.704E+02 -.498E+02 0.187E+04   0.901E+02 0.630E+02 -.191E+04   -.186E+02 -.124E+02 0.352E+02   0.183E-01 0.525E-02 -.709E-01
   -.704E+02 -.498E+02 0.187E+04   0.901E+02 0.630E+02 -.191E+04   -.186E+02 -.124E+02 0.352E+02   0.185E-01 0.558E-02 -.708E-01
   -.645E+02 -.464E+02 0.148E+04   0.825E+02 0.589E+02 -.151E+04   -.176E+02 -.123E+02 0.315E+02   -.259E-03 0.310E-02 0.138E+00
   -.655E+02 -.455E+02 0.780E+03   0.834E+02 0.580E+02 -.811E+03   -.177E+02 -.123E+02 0.316E+02   0.966E-05 -.754E-05 0.141E+00
   -.655E+02 -.456E+02 0.102E+04   0.834E+02 0.580E+02 -.105E+04   -.177E+02 -.123E+02 0.316E+02   -.669E-04 0.880E-04 0.141E+00
   -.655E+02 -.456E+02 0.102E+04   0.834E+02 0.580E+02 -.105E+04   -.177E+02 -.123E+02 0.316E+02   -.635E-04 0.799E-04 0.141E+00
   -.655E+02 -.455E+02 -.631E+03   0.835E+02 0.580E+02 0.600E+03   -.177E+02 -.123E+02 0.316E+02   0.250E-05 -.340E-05 0.141E+00
   -.655E+02 -.455E+02 -.631E+03   0.835E+02 0.580E+02 0.600E+03   -.177E+02 -.123E+02 0.316E+02   0.253E-05 -.338E-05 0.141E+00
   -.655E+02 -.455E+02 -.631E+03   0.835E+02 0.580E+02 0.600E+03   -.177E+02 -.123E+02 0.316E+02   0.253E-05 -.334E-05 0.141E+00
   -.655E+02 -.455E+02 -.396E+03   0.834E+02 0.580E+02 0.365E+03   -.177E+02 -.123E+02 0.316E+02   -.280E-05 0.145E-05 0.141E+00
   -.655E+02 -.455E+02 -.396E+03   0.834E+02 0.580E+02 0.365E+03   -.177E+02 -.123E+02 0.316E+02   -.279E-05 0.142E-05 0.141E+00
   -.655E+02 -.455E+02 0.743E+02   0.834E+02 0.580E+02 -.106E+03   -.177E+02 -.123E+02 0.316E+02   -.649E-06 0.254E-05 0.141E+00
   -.655E+02 -.455E+02 0.743E+02   0.834E+02 0.580E+02 -.106E+03   -.177E+02 -.123E+02 0.316E+02   -.567E-06 0.280E-05 0.141E+00
   -.655E+02 -.455E+02 -.161E+03   0.834E+02 0.580E+02 0.130E+03   -.177E+02 -.123E+02 0.316E+02   0.362E-05 -.762E-07 0.141E+00
   -.655E+02 -.455E+02 -.161E+03   0.834E+02 0.580E+02 0.130E+03   -.177E+02 -.123E+02 0.316E+02   0.363E-05 -.160E-06 0.141E+00
   -.655E+02 -.455E+02 -.161E+03   0.834E+02 0.580E+02 0.130E+03   -.177E+02 -.123E+02 0.316E+02   0.360E-05 -.457E-07 0.141E+00
   -.655E+02 -.455E+02 -.161E+03   0.834E+02 0.580E+02 0.130E+03   -.177E+02 -.123E+02 0.316E+02   0.359E-05 0.384E-07 0.141E+00
   -.655E+02 -.455E+02 0.743E+02   0.834E+02 0.580E+02 -.106E+03   -.177E+02 -.123E+02 0.316E+02   -.643E-06 0.269E-05 0.141E+00
   -.655E+02 -.455E+02 0.743E+02   0.834E+02 0.580E+02 -.106E+03   -.177E+02 -.123E+02 0.316E+02   -.723E-06 0.243E-05 0.141E+00
   -.646E+02 -.477E+02 -.134E+04   0.826E+02 0.601E+02 0.131E+04   -.174E+02 -.120E+02 0.321E+02   -.154E-02 -.235E-02 0.132E+00
   -.655E+02 -.455E+02 0.545E+03   0.834E+02 0.580E+02 -.576E+03   -.177E+02 -.123E+02 0.316E+02   -.255E-05 0.321E-05 0.141E+00
   -.655E+02 -.455E+02 0.310E+03   0.834E+02 0.580E+02 -.341E+03   -.177E+02 -.123E+02 0.316E+02   0.119E-06 0.433E-06 0.141E+00
   -.655E+02 -.455E+02 0.310E+03   0.834E+02 0.580E+02 -.341E+03   -.177E+02 -.123E+02 0.316E+02   0.575E-06 -.451E-06 0.141E+00
   -.655E+02 -.455E+02 0.310E+03   0.834E+02 0.580E+02 -.341E+03   -.177E+02 -.123E+02 0.316E+02   0.549E-06 -.347E-06 0.141E+00
   -.655E+02 -.455E+02 0.310E+03   0.834E+02 0.580E+02 -.341E+03   -.177E+02 -.123E+02 0.316E+02   0.812E-07 0.529E-06 0.141E+00
   -.655E+02 -.455E+02 0.545E+03   0.834E+02 0.580E+02 -.576E+03   -.177E+02 -.123E+02 0.316E+02   -.181E-05 0.371E-05 0.141E+00
   -.655E+02 -.455E+02 0.545E+03   0.834E+02 0.580E+02 -.576E+03   -.177E+02 -.123E+02 0.316E+02   -.319E-05 0.177E-05 0.141E+00
   -.655E+02 -.455E+02 -.396E+03   0.834E+02 0.580E+02 0.365E+03   -.177E+02 -.123E+02 0.316E+02   -.281E-05 0.148E-05 0.141E+00
   -.646E+02 -.477E+02 -.134E+04   0.826E+02 0.601E+02 0.131E+04   -.174E+02 -.120E+02 0.321E+02   -.154E-02 -.235E-02 0.132E+00
 -----------------------------------------------------------------------------------------------
   0.816E+03 0.564E+03 -.141E+04   0.367E-11 0.583E-12 0.659E-11   -.779E+03 -.538E+03 0.143E+04   -.940E-01 -.956E-01 0.161E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -27.22782    -18.91932     47.93859        -0.497782     -0.372480      0.531632
    -16.52525     -6.42492     35.71546        -0.026977     -0.019595      0.112985
    -17.31009     -7.60346     32.22313        -0.027309     -0.019829      0.113734
    -16.52525    -10.84942     33.96930        -0.026866     -0.019501      0.112783
    -17.31009    -12.02796     30.47697        -0.025951     -0.018814      0.111321
     -9.00494     -4.35751     30.47697        -0.025951     -0.018814      0.111321
     -9.78978     -5.53606     26.98465        -0.034419     -0.026857      0.117330
    -25.24427    -17.54105     44.44627        -0.035271     -0.025188      0.120843
    -24.45943    -16.36250     47.93859        -0.497782     -0.372480      0.531632
    -21.27718    -10.36001     39.20778        -0.026868     -0.019512      0.112713
    -10.98848    -10.16028     32.22313        -0.027309     -0.019829      0.113734
    -11.77332    -11.33883     28.73081        -0.032598     -0.023765      0.122433
    -14.54171     -5.04664     32.22313        -0.027309     -0.019829      0.113734
    -15.32655     -6.22519     28.73081        -0.032598     -0.023765      0.122433
    -22.47589    -14.98423     44.44627        -0.035271     -0.025188      0.120843
    -14.54171     -9.47114     30.47697        -0.025951     -0.018814      0.111321
    -15.32655    -10.64969     26.98465        -0.034419     -0.026857      0.117330
    -25.24427    -13.11655     46.19243        -0.031009     -0.025837      0.138407
    -16.93912     -9.87059     44.44627        -0.035271     -0.025188      0.120843
    -17.72396    -11.04914     40.95394        -0.027285     -0.019802      0.113187
    -13.75687    -12.71710     32.22313        -0.027309     -0.019829      0.113734
    -12.97203    -11.53855     35.71546        -0.026977     -0.019595      0.112985
    -20.49234    -13.60596     40.95394        -0.027285     -0.019802      0.113187
    -21.27718    -14.78451     37.46162        -0.027001     -0.019594      0.112915
    -23.26073    -11.73828     42.70011        -0.026245     -0.019012      0.111744
    -22.47589    -10.55973     46.19243        -0.031009     -0.025837      0.138407
    -12.97203     -7.11405     37.46162        -0.027001     -0.019594      0.112915
    -13.75687     -8.29260     33.96930        -0.026866     -0.019501      0.112783
    -14.95557    -12.91682     39.20778        -0.026868     -0.019512      0.112713
    -15.74041    -14.09537     35.71546        -0.026977     -0.019595      0.112985
    -24.45943    -11.93800     49.68475        -0.683877     -0.543928      1.394905
    -18.50880     -7.80319     39.20778        -0.026868     -0.019512      0.112713
    -19.70750    -16.85191     42.70011        -0.026245     -0.019012      0.111744
    -18.92266    -15.67337     46.19243        -0.031009     -0.025837      0.138407
    -18.50880    -12.22769     37.46162        -0.027001     -0.019594      0.112915
    -19.29364    -13.40623     33.96930        -0.026866     -0.019501      0.112783
    -10.98848     -5.73578     33.96930        -0.026866     -0.019501      0.112783
    -11.77332     -6.91433     30.47697        -0.025951     -0.018814      0.111321
    -17.72396    -15.47364     39.20778        -0.026868     -0.019512      0.112713
    -16.93912    -14.29510     42.70011        -0.026245     -0.019012      0.111744
    -19.29364     -8.98173     35.71546        -0.026977     -0.019595      0.112985
     -7.02139     -2.97924     26.98465        -0.034419     -0.026857      0.117330
    -20.49234     -9.18146     42.70011        -0.026245     -0.019012      0.111744
     -5.03785     -1.60097     23.49232        -0.805576     -0.527780      1.426945
    -21.69105    -13.80568     47.93859        -0.497782     -0.372480      0.531632
     -7.80623     -4.15778     23.49232        -0.805576     -0.527780      1.426945
     -7.02139     -7.40374     25.23849        -0.350846     -0.264911      0.671837
    -23.67459    -19.60846     49.68475        -0.683877     -0.543928      1.394905
    -13.34300     -9.27142     23.49232        -0.805576     -0.527780      1.426945
    -19.70750    -12.42741     44.44627        -0.035271     -0.025188      0.120843
    -18.92266    -11.24887     47.93859        -0.497782     -0.372480      0.531632
    -12.55816     -8.09287     26.98465        -0.034419     -0.026857      0.117330
    -10.57462     -2.29010     25.23849        -0.350846     -0.264911      0.671837
    -14.95557     -8.49232     40.95394        -0.027285     -0.019802      0.113187
    -21.69105    -18.23018     46.19243        -0.031009     -0.025837      0.138407
    -13.34300     -4.84692     25.23849        -0.350846     -0.264911      0.671837
    -12.55816     -3.66837     28.73081        -0.032598     -0.023765      0.122433
    -27.22782    -14.49482     49.68475        -0.683877     -0.543928      1.394905
    -20.90621    -17.05164     49.68475        -0.683877     -0.543928      1.394905
    -10.57462     -6.71460     23.49232        -0.805576     -0.527780      1.426945
    -15.74041     -9.67087     37.46162        -0.027001     -0.019594      0.112915
    -23.26073    -16.16278     40.95394        -0.027285     -0.019802      0.113187
     -9.00494     -8.78201     28.73081        -0.032598     -0.023765      0.122433
     -9.78978     -9.96056     25.23849        -0.350846     -0.264911      0.671837
    -14.26717     -8.64718     34.86776        -0.059619     -0.042539     -0.326289
    -21.78749    -15.13909     38.36009        -0.059554     -0.042513     -0.326496
    -19.01910    -12.58227     38.36009        -0.059554     -0.042513     -0.326496
    -19.80394    -13.76082     34.86776        -0.059619     -0.042539     -0.326289
    -21.00265    -13.96055     41.85241        -0.058923     -0.042166     -0.327755
    -24.18490    -19.96304     50.58322         0.102955      0.112208     -0.603884
    -21.00265     -9.53605     43.59857        -0.061605     -0.043652     -0.322700
    -19.43297    -16.02795     47.09090        -0.077122     -0.047671     -0.304883
    -11.49879     -6.09037     34.86776        -0.059619     -0.042539     -0.326289
    -21.78749    -10.71459     40.10625        -0.059812     -0.042652     -0.325995
    -20.21781    -17.20650     43.59857        -0.061605     -0.043652     -0.322700
    -27.73812    -19.27391     48.83706         0.135926      0.093352     -0.435270
    -19.80394     -9.33632     36.61392        -0.059633     -0.042560     -0.326348
    -20.21781    -12.78200     45.34473        -0.046537     -0.034300     -0.338680
    -11.08492     -7.06919     24.39079        -0.105184     -0.081782     -0.307411
    -19.01910     -8.15777     40.10625        -0.059812     -0.042652     -0.325995
    -23.77103    -16.51736     41.85241        -0.058923     -0.042166     -0.327755
    -22.98619    -15.33882     45.34473        -0.046537     -0.034300     -0.338680
    -27.73812    -14.84941     50.58322         0.102955      0.112208     -0.603884
    -16.25072    -14.44996     36.61392        -0.059633     -0.042560     -0.326348
    -19.43297    -11.60345     48.83706         0.135926      0.093352     -0.435270
    -13.48233     -7.46864     38.36009        -0.059554     -0.042513     -0.326496
    -15.46588    -13.27141     40.10625        -0.059812     -0.042652     -0.325995
    -22.98619    -10.91432     47.09090        -0.077122     -0.047671     -0.304883
    -23.77103    -12.09286     43.59857        -0.061605     -0.043652     -0.322700
    -11.08492     -2.64469     26.13695        -0.073890     -0.047470     -0.355147
    -12.28363     -7.26891     31.37544        -0.059806     -0.042546     -0.325601
    -25.75458    -13.47113     47.09090        -0.077122     -0.047671     -0.304883
    -16.25072    -10.02546     38.36009        -0.059554     -0.042513     -0.326496
    -13.85331     -5.20151     26.13695        -0.073890     -0.047470     -0.355147
    -13.06847     -4.02296     29.62928        -0.059028     -0.042482     -0.328192
    -25.75458    -17.89564     45.34473        -0.046537     -0.034300     -0.338680
    -24.96974    -16.71709     48.83706         0.135926      0.093352     -0.435270
    -15.05201     -5.40123     33.12160        -0.059568     -0.042554     -0.326558
    -15.83685     -6.57978     29.62928        -0.059028     -0.042482     -0.328192
    -12.28363    -11.69341     29.62928        -0.059028     -0.042482     -0.328192
    -17.44942    -14.64968     43.59857        -0.061605     -0.043652     -0.322700
    -15.83685    -11.00428     27.88311        -0.062077     -0.041176     -0.317415
    -10.30008    -10.31514     26.13695        -0.073890     -0.047470     -0.355147
     -9.51524     -9.13660     29.62928        -0.059028     -0.042482     -0.328192
    -24.96974    -12.29259     50.58322         0.102955      0.112208     -0.603884
     -7.53170     -3.33382     27.88311        -0.062077     -0.041176     -0.317415
     -8.31654     -4.51237     24.39079        -0.105184     -0.081782     -0.307411
    -15.05201     -9.82573     31.37544        -0.059806     -0.042546     -0.325601
    -13.06847     -8.44746     27.88311        -0.062077     -0.041176     -0.317415
    -10.30008     -5.89064     27.88311        -0.062077     -0.041176     -0.317415
     -9.51524     -4.71209     31.37544        -0.059806     -0.042546     -0.325601
    -13.48233    -11.89314     36.61392        -0.059633     -0.042560     -0.326348
    -14.26717    -13.07169     33.12160        -0.059568     -0.042554     -0.326558
    -22.20135    -14.16027     48.83706         0.135926      0.093352     -0.435270
     -5.54815     -1.95555     24.39079        -0.105184     -0.081782     -0.307411
    -21.41651    -17.40622     50.58322         0.102955      0.112208     -0.603884
    -17.03556     -6.77950     36.61392        -0.059633     -0.042560     -0.326348
    -17.82040     -7.95805     33.12160        -0.059568     -0.042554     -0.326558
    -22.20135    -18.58477     47.09090        -0.077122     -0.047671     -0.304883
    -18.23426    -11.40373     41.85241        -0.058923     -0.042166     -0.327755
    -17.44942    -10.22518     45.34473        -0.046537     -0.034300     -0.338680
    -17.03556    -11.20400     34.86776        -0.059619     -0.042539     -0.326289
    -17.82040    -12.38255     31.37544        -0.059806     -0.042546     -0.325601
    -13.85331     -9.62601     24.39079        -0.105184     -0.081782     -0.307411
    -15.46588     -8.84691     41.85241        -0.058923     -0.042166     -0.327755
    -18.23426    -15.82823     40.10625        -0.059812     -0.042652     -0.325995
     -7.53170     -7.75832     26.13695        -0.073890     -0.047470     -0.355147
    -11.49879    -10.51487     33.12160        -0.059568     -0.042554     -0.326558
    -19.16567    -12.05092     43.49228         0.087623      0.062953      0.215036
    -21.93405    -14.60773     43.49228         0.087623      0.062953      0.215036
    -24.70244    -12.74005     45.23845         0.097962      0.071028      0.178001
    -21.93405    -10.18323     45.23845         0.097962      0.071028      0.178001
    -21.14921    -17.85369     45.23845         0.097962      0.071028      0.178001
    -18.38083    -15.29687     45.23845         0.097962      0.071028      0.178001
    -16.39728     -9.49410     43.49228         0.087623      0.062953      0.215036
    -26.68598    -18.54282     46.98461         0.337951      0.263490      0.054536
    -23.91760    -15.98601     46.98461         0.337951      0.263490      0.054536
    -26.68598    -14.11832     48.73077         0.537104      0.402978     -0.713593
    -23.91760    -11.56151     48.73077         0.537104      0.402978     -0.713593
    -23.13276    -19.23196     48.73077         0.537104      0.402978     -0.713593
    -20.36437    -16.67514     48.73077         0.537104      0.402978     -0.713593
    -24.70244    -17.16455     43.49228         0.087623      0.062953      0.215036
    -14.41374     -8.11583     39.99996         0.086432      0.062015      0.213617
    -10.44665     -5.35928     33.01531         0.086505      0.062007      0.213282
    -16.39728    -13.91860     41.74612         0.086844      0.062141      0.212081
    -13.99987     -4.67015     31.26915         0.086439      0.062126      0.214423
    -16.76826     -7.22697     31.26915         0.086439      0.062126      0.214423
    -13.99987     -9.09465     29.52299         0.086991      0.061859      0.211599
    -16.76826    -11.65147     29.52299         0.086991      0.061859      0.211599
     -6.47956     -2.60274     26.03066         0.104446      0.065947      0.175020
     -9.24794     -5.15956     26.03066         0.104446      0.065947      0.175020
     -8.46310     -8.40551     27.77683         0.086849      0.063285      0.220354
    -11.23149    -10.96233     27.77683         0.086849      0.063285      0.220354
    -12.01633     -3.29188     27.77683         0.086849      0.063285      0.220354
    -13.21503    -12.34060     31.26915         0.086439      0.062126      0.214423
    -14.78471     -5.84869     27.77683         0.086849      0.063285      0.220354
    -14.78471    -10.27319     26.03066         0.104446      0.065947      0.175020
     -4.49601     -1.22447     22.53834         0.927953      0.641922     -1.231828
     -7.26440     -3.78129     22.53834         0.927953      0.641922     -1.231828
     -6.47956     -7.02724     24.28450         0.476792      0.329098     -0.430022
     -9.24794     -9.58406     24.28450         0.476792      0.329098     -0.430022
    -10.03278     -1.91360     24.28450         0.476792      0.329098     -0.430022
    -12.80117     -4.47042     24.28450         0.476792      0.329098     -0.430022
    -10.03278     -6.33811     22.53834         0.927953      0.641922     -1.231828
    -12.80117     -8.89492     22.53834         0.927953      0.641922     -1.231828
    -12.01633     -7.71638     26.03066         0.104446      0.065947      0.175020
    -10.44665     -9.78378     31.26915         0.086439      0.062126      0.214423
    -11.23149     -6.53783     29.52299         0.086991      0.061859      0.211599
     -8.46310     -3.98101     29.52299         0.086991      0.061859      0.211599
    -19.16567    -16.47542     41.74612         0.086844      0.062141      0.212081
    -19.95051     -8.80496     41.74612         0.086844      0.062141      0.212081
    -22.71889    -11.36178     41.74612         0.086844      0.062141      0.212081
    -19.95051    -13.22946     39.99996         0.086432      0.062015      0.213617
    -22.71889    -15.78628     39.99996         0.086432      0.062015      0.213617
    -12.43019     -6.73755     36.50764         0.086473      0.062016      0.213461
    -15.19858     -9.29437     36.50764         0.086473      0.062016      0.213461
    -14.41374    -12.54033     38.25380         0.086505      0.062021      0.213350
    -17.18212    -15.09715     38.25380         0.086505      0.062021      0.213350
    -17.96696     -7.42669     38.25380         0.086505      0.062021      0.213350
    -20.73535     -9.98351     38.25380         0.086505      0.062021      0.213350
    -17.96696    -11.85119     36.50764         0.086473      0.062016      0.213461
    -20.73535    -14.40801     36.50764         0.086473      0.062016      0.213461
    -21.14921    -13.42919     46.98461         0.337951      0.263490      0.054536
    -13.21503     -7.91610     33.01531         0.086505      0.062007      0.213282
    -12.43019    -11.16206     34.76147         0.086491      0.062022      0.213592
    -15.19858    -13.71887     34.76147         0.086491      0.062022      0.213592
    -15.98342     -6.04842     34.76147         0.086491      0.062022      0.213592
    -18.75180     -8.60524     34.76147         0.086491      0.062022      0.213592
    -15.98342    -10.47292     33.01531         0.086505      0.062007      0.213282
    -18.75180    -13.02974     33.01531         0.086505      0.062007      0.213282
    -17.18212    -10.67264     39.99996         0.086432      0.062015      0.213617
    -18.38083    -10.87237     46.98461         0.337951      0.263490      0.054536
 -----------------------------------------------------------------------------------
    total drift:                               37.392610     25.984738     31.485415


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1278.01536869 eV

  energy  without entropy=    -1278.01536869  energy(sigma->0) =    -1278.01536869
 


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


    POTLOK:  cpu time      0.8881: real time      0.8937


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


 writing wavefunctions
     LOOP+:  cpu time  31350.0680: real time  31619.8004
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -4.416755;  640.000000 electrons
         Band energy:-0.777724E+04;  BLOECHL correction:   -0.001871

 total amount of memory used by VASP MPI-rank0  1699017. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     280048. kBytes
   fftplans  :     103727. kBytes
   grid      :     183036. kBytes
   one-center:         73. kBytes
   wavefun   :    1102133. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    31620.268
                            User time (sec):    29918.437
                          System time (sec):     1701.830
                         Elapsed time (sec):    31897.931
  
                   Maximum memory used (kb):     2072416.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     47589342
                          Major page faults:          112
                 Voluntary context switches:         2271
