 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.29  22:47:59
 running   64 mpi-ranks, on    2 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   8 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.03
   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  0.789-  76 1.09 140 1.16
   2  0.500  0.750  0.463- 117 1.09 187 1.16
   3  0.000  0.500  0.435- 118 1.09 168 1.16
   4  0.500  0.250  0.444- 122 1.09 189 1.16
   5  0.000  0.000  0.416- 123 1.09 155 1.16
   6  0.500  0.750  0.425- 111 1.09 169 1.16
   7  0.000  0.500  0.397- 110 1.09 147 1.16
   8  0.000  0.000  0.714-  96 1.09 133 1.16
   9  0.500  0.250  0.742-  97 1.09 137 1.16
  10  0.000  0.500  0.584-  74 1.09 176 1.16
  11  0.500  0.250  0.407- 128 1.09 167 1.16
  12  0.000  0.000  0.379- 100 1.09 149 1.16
  13  0.500  0.750  0.388-  98 1.09 146 1.16
  14  0.000  0.500  0.360-  99 1.09 151 1.16
  15  0.500  0.250  0.668-  82 1.09 130 1.16
  16  0.500  0.250  0.369- 108 1.09 148 1.16
  17  0.000  0.000  0.341- 102 1.09 153 1.16
  18  0.000  0.500  0.733-  92 1.09 129 1.16
  19  0.500  0.750  0.724- 121 1.09 135 1.16
  20  0.000  0.500  0.696- 120 1.09 131 1.16
  21  0.000  0.000  0.453- 113 1.09 190 1.16
  22  0.500  0.250  0.481- 112 1.09 185 1.16
  23  0.500  0.250  0.593-  69 1.09 173 1.16
  24  0.000  0.000  0.565-  66 1.09 178 1.16
  25  0.000  0.500  0.658-  89 1.09 191 1.16
  26  0.500  0.750  0.686-  88 1.09 132 1.16
  27  0.500  0.750  0.574-  86 1.09 175 1.16
  28  0.000  0.500  0.546-  65 1.09 180 1.16
  29  0.500  0.250  0.556-  87 1.09 177 1.16
  30  0.000  0.000  0.528-  84 1.09 182 1.16
  31  0.500  0.750  0.761- 105 1.09 139 1.16
  32  0.500  0.750  0.537-  80 1.09 179 1.16
  33  0.000  0.000  0.677-  75 1.09 142 1.16
  34  0.500  0.250  0.705-  72 1.09 134 1.16
  35  0.500  0.250  0.519-  67 1.09 181 1.16
  36  0.000  0.000  0.491-  68 1.09 186 1.16
  37  0.500  0.750  0.500-  73 1.09 144 1.16
  38  0.000  0.500  0.472-  91 1.09 188 1.16
  39  0.000  0.000  0.602- 126 1.09 174 1.16
  40  0.500  0.250  0.630- 101 1.09 145 1.16
  41  0.000  0.500  0.509-  77 1.09 184 1.16
  42  0.500  0.750  0.351- 106 1.09 150 1.16
  43  0.500  0.750  0.612-  71 1.09 171 1.16
  44  0.500  0.750  0.276- 115 1.09 158 1.16
  45  0.000  0.500  0.248- 114 1.09 163 1.16
  46  0.000  0.500  0.323- 107 1.09 156 1.16
  47  0.500  0.250  0.258- 127 1.09 160 1.16
  48  0.000  0.000  0.230-  70 1.09 165 1.16
  49  0.000  0.000  0.267- 124 1.09 161 1.16
  50  0.000  0.500  0.770-  78 1.09 138 1.16
  51  0.500  0.750  0.798-  85 1.09 192 1.16
  52  0.500  0.250  0.295- 109 1.09 166 1.16
  53  0.500  0.750  0.239-  90 1.09 162 1.16
  54  0.500  0.750  0.649- 125 1.09 143 1.16
  55  0.000  0.000  0.752- 119 1.09 136 1.16
  56  0.000  0.500  0.285-  94 1.09 159 1.16
  57  0.500  0.750  0.313-  95 1.09 154 1.16
  58  0.000  0.500  0.807-  83 1.09 183 1.16
  59  0.500  0.250  0.779- 116 1.09 141 1.16
  60  0.500  0.250  0.220-  79 1.09 164 1.16
  61  0.000  0.500  0.621-  93 1.09 172 1.16
  62  0.000  0.000  0.640-  81 1.09 170 1.16
  63  0.500  0.250  0.332- 104 1.09 152 1.16
  64  0.000  0.000  0.304- 103 1.09 157 1.16
  65  0.000  0.500  0.556-  28 1.09
  66  0.000  0.000  0.575-  24 1.09
  67  0.500  0.250  0.528-  35 1.09
  68  0.000  0.000  0.500-  36 1.09
  69  0.500  0.250  0.603-  23 1.09
  70  0.000  0.000  0.239-  48 1.09
  71  0.500  0.750  0.621-  43 1.09
  72  0.500  0.250  0.715-  34 1.09
  73  0.500  0.750  0.509-  37 1.09
  74  0.000  0.500  0.593-  10 1.09
  75  0.000  0.000  0.687-  33 1.09
  76  0.000  0.000  0.798-   1 1.09
  77  0.000  0.500  0.519-  41 1.09
  78  0.000  0.500  0.780-  50 1.09
  79  0.500  0.250  0.230-  60 1.09
  80  0.500  0.750  0.547-  32 1.09
  81  0.000  0.000  0.649-  62 1.09
  82  0.500  0.250  0.677-  15 1.09
  83  0.000  0.500  0.817-  58 1.09
  84  0.000  0.000  0.537-  30 1.09
  85  0.500  0.750  0.808-  51 1.09
  86  0.500  0.750  0.584-  27 1.09
  87  0.500  0.250  0.565-  29 1.09
  88  0.500  0.750  0.696-  26 1.09
  89  0.000  0.500  0.668-  25 1.09
  90  0.500  0.750  0.248-  53 1.09
  91  0.000  0.500  0.481-  38 1.09
  92  0.000  0.500  0.742-  18 1.09
  93  0.000  0.500  0.631-  61 1.09
  94  0.000  0.500  0.295-  56 1.09
  95  0.500  0.750  0.323-  57 1.09
  96  0.000  0.000  0.724-   8 1.09
  97  0.500  0.250  0.752-   9 1.09
  98  0.500  0.750  0.398-  13 1.09
  99  0.000  0.500  0.370-  14 1.09
 100  0.000  0.000  0.388-  12 1.09
 101  0.500  0.250  0.640-  40 1.09
 102  0.000  0.000  0.351-  17 1.09
 103  0.000  0.000  0.314-  64 1.09
 104  0.500  0.250  0.342-  63 1.09
 105  0.500  0.750  0.770-  31 1.09
 106  0.500  0.750  0.360-  42 1.09
 107  0.000  0.500  0.332-  46 1.09
 108  0.500  0.250  0.379-  16 1.09
 109  0.500  0.250  0.304-  52 1.09
 110  0.000  0.500  0.407-   7 1.09
 111  0.500  0.750  0.435-   6 1.09
 112  0.500  0.250  0.491-  22 1.09
 113  0.000  0.000  0.463-  21 1.09
 114  0.000  0.500  0.258-  45 1.09
 115  0.500  0.750  0.286-  44 1.09
 116  0.500  0.250  0.789-  59 1.09
 117  0.500  0.750  0.472-   2 1.09
 118  0.000  0.500  0.444-   3 1.09
 119  0.000  0.000  0.761-  55 1.09
 120  0.000  0.500  0.705-  20 1.09
 121  0.500  0.750  0.733-  19 1.09
 122  0.500  0.250  0.454-   4 1.09
 123  0.000  0.000  0.426-   5 1.09
 124  0.000  0.000  0.276-  49 1.09
 125  0.500  0.750  0.659-  54 1.09
 126  0.000  0.000  0.612-  39 1.09
 127  0.500  0.250  0.267-  47 1.09
 128  0.500  0.250  0.416-  11 1.09
 129  0.000  0.500  0.723-  18 1.16
 130  0.500  0.250  0.657-  15 1.16
 131  0.000  0.500  0.685-  20 1.16
 132  0.500  0.750  0.676-  26 1.16
 133  0.000  0.000  0.704-   8 1.16
 134  0.500  0.250  0.695-  34 1.16
 135  0.500  0.750  0.713-  19 1.16
 136  0.000  0.000  0.741-  55 1.16
 137  0.500  0.250  0.732-   9 1.16
 138  0.000  0.500  0.760-  50 1.16
 139  0.500  0.750  0.751-  31 1.16
 140  0.000  0.000  0.779-   1 1.16
 141  0.500  0.250  0.769-  59 1.16
 142  0.000  0.000  0.667-  33 1.16
 143  0.500  0.750  0.639-  54 1.16
 144  0.500  0.750  0.490-  37 1.16
 145  0.500  0.250  0.620-  40 1.16
 146  0.500  0.750  0.378-  13 1.16
 147  0.000  0.500  0.387-   7 1.16
 148  0.500  0.250  0.359-  16 1.16
 149  0.000  0.000  0.369-  12 1.16
 150  0.500  0.750  0.341-  42 1.16
 151  0.000  0.500  0.350-  14 1.16
 152  0.500  0.250  0.322-  63 1.16
 153  0.000  0.000  0.331-  17 1.16
 154  0.500  0.750  0.303-  57 1.16
 155  0.000  0.000  0.406-   5 1.16
 156  0.000  0.500  0.313-  46 1.16
 157  0.000  0.000  0.294-  64 1.16
 158  0.500  0.750  0.266-  44 1.16
 159  0.000  0.500  0.275-  56 1.16
 160  0.500  0.250  0.247-  47 1.16
 161  0.000  0.000  0.257-  49 1.16
 162  0.500  0.750  0.229-  53 1.16
 163  0.000  0.500  0.238-  45 1.16
 164  0.500  0.250  0.210-  60 1.16
 165  0.000  0.000  0.219-  48 1.16
 166  0.500  0.250  0.285-  52 1.16
 167  0.500  0.250  0.396-  11 1.16
 168  0.000  0.500  0.424-   3 1.16
 169  0.500  0.750  0.415-   6 1.16
 170  0.000  0.000  0.629-  62 1.16
 171  0.500  0.750  0.602-  43 1.16
 172  0.000  0.500  0.611-  61 1.16
 173  0.500  0.250  0.583-  23 1.16
 174  0.000  0.000  0.592-  39 1.16
 175  0.500  0.750  0.564-  27 1.16
 176  0.000  0.500  0.574-  10 1.16
 177  0.500  0.250  0.546-  29 1.16
 178  0.000  0.000  0.555-  24 1.16
 179  0.500  0.750  0.527-  32 1.16
 180  0.000  0.500  0.536-  28 1.16
 181  0.500  0.250  0.508-  35 1.16
 182  0.000  0.000  0.518-  30 1.16
 183  0.000  0.500  0.797-  58 1.16
 184  0.000  0.500  0.499-  41 1.16
 185  0.500  0.250  0.471-  22 1.16
 186  0.000  0.000  0.480-  36 1.16
 187  0.500  0.750  0.452-   2 1.16
 188  0.000  0.500  0.462-  38 1.16
 189  0.500  0.250  0.434-   4 1.16
 190  0.000  0.000  0.443-  21 1.16
 191  0.000  0.500  0.648-  25 1.16
 192  0.500  0.750  0.788-  51 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    10.4178479810
 B/A-ratio  =     0.3857447401
 C/A-ratio  =     9.9939493264
 COS(beta)  =    -0.0456428776
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  10.4178479810,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -4.7521285026, 104.0069378615)


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

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


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    4354.3001

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

  length of vectors
     4.018630062 10.417847981113.897262356     0.248841019  0.105117000  0.009614743

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

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122
               123         123
               124         124
               125         125
               126         126
               127         127
               128         128
               129         129
               130         130
               131         131
               132         132
               133         133
               134         134
               135         135
               136         136
               137         137
               138         138
               139         139
               140         140
               141         141
               142         142
               143         143
               144         144
               145         145
               146         146
               147         147
               148         148
               149         149
               150         150
               151         151
               152         152
               153         153
               154         154
               155         155
               156         156
               157         157
               158         158
               159         159
               160         160
               161         161
               162         162
               163         163
               164         164
               165         165
               166         166
               167         167
               168         168
               169         169
               170         170
               171         171
               172         172
               173         173
               174         174
               175         175
               176         176
               177         177
               178         178
               179         179
               180         180
               181         181
               182         182
               183         183
               184         184
               185         185
               186         186
               187         187
               188         188
               189         189
               190         190
               191         191
               192         192

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

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

  Length of vectors
     0.049768204  0.021023400  0.009614743

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000 -0.000000      2.000000
  0.200000  0.400000 -0.000000      4.000000
  0.400000  0.400000 -0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.019198  0.008569      2.000000
  0.049768  0.019198  0.008569      4.000000
  0.099536  0.019198  0.008569      4.000000
  0.000000  0.038396  0.017138      2.000000
  0.049768  0.038396  0.017138      4.000000
  0.099536  0.038396  0.017138      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    420
   number of dos      NEDOS =    301   number of ions     NIONS =    192
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  13872
   dimension x,y,z NGX =    40 NGY =  108 NGZ = 1120
   dimension x,y,z NGXF=    80 NGYF=  216 NGZF= 2240
   support grid    NGXF=    80 NGYF=  216 NGZF= 2240
   ions per type =              64  64  64
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 17.23, 16.35 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 34.47, 32.70 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

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

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

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     640.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -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.               =      22.68       153.04
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.863963  1.632654 10.155835  0.746433
  Thomas-Fermi vector in A             =   1.981991
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          100
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      900.00
  volume of cell :     4354.30
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-46.423520427104.006937861     0.000000000  0.000000000  0.009614743

  length of vectors
     4.018630062 10.417847981113.897262356     0.248841019  0.105117000  0.009614743


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

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.01919782  0.00856895       0.080
   0.04976820  0.01919782  0.00856895       0.160
   0.09953641  0.01919782  0.00856895       0.160
   0.00000000  0.03839565  0.01713791       0.080
   0.04976820  0.03839565  0.01713791       0.160
   0.09953641  0.03839565  0.01713791       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000 -0.00000000       0.080
   0.20000000  0.40000000 -0.00000000       0.160
   0.40000000  0.40000000 -0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.78879356
   0.50000000  0.75000000  0.46258334
   0.00000000  0.50000000  0.43462246
   0.50000000  0.25000000  0.44394275
   0.00000000  0.00000000  0.41598188
   0.50000000  0.75000000  0.42530217
   0.00000000  0.50000000  0.39734129
   0.00000000  0.00000000  0.71423122
   0.50000000  0.25000000  0.74219210
   0.00000000  0.50000000  0.58374713
   0.50000000  0.25000000  0.40666158
   0.00000000  0.00000000  0.37870071
   0.50000000  0.75000000  0.38802100
   0.00000000  0.50000000  0.36006012
   0.50000000  0.25000000  0.66762976
   0.50000000  0.25000000  0.36938041
   0.00000000  0.00000000  0.34141954
   0.00000000  0.50000000  0.73287181
   0.50000000  0.75000000  0.72355152
   0.00000000  0.50000000  0.69559064
   0.00000000  0.00000000  0.45326304
   0.50000000  0.25000000  0.48122392
   0.50000000  0.25000000  0.59306743
   0.00000000  0.00000000  0.56510655
   0.00000000  0.50000000  0.65830947
   0.50000000  0.75000000  0.68627035
   0.50000000  0.75000000  0.57442684
   0.00000000  0.50000000  0.54646597
   0.50000000  0.25000000  0.55578626
   0.00000000  0.00000000  0.52782538
   0.50000000  0.75000000  0.76083268
   0.50000000  0.75000000  0.53714567
   0.00000000  0.00000000  0.67695005
   0.50000000  0.25000000  0.70491093
   0.50000000  0.25000000  0.51850509
   0.00000000  0.00000000  0.49054421
   0.50000000  0.75000000  0.49986450
   0.00000000  0.50000000  0.47190363
   0.00000000  0.00000000  0.60238772
   0.50000000  0.25000000  0.63034859
   0.00000000  0.50000000  0.50918480
   0.50000000  0.75000000  0.35073983
   0.50000000  0.75000000  0.61170801
   0.50000000  0.75000000  0.27617749
   0.00000000  0.50000000  0.24821662
   0.00000000  0.50000000  0.32277895
   0.50000000  0.25000000  0.25753691
   0.00000000  0.00000000  0.22957603
   0.00000000  0.00000000  0.26685720
   0.00000000  0.50000000  0.77015298
   0.50000000  0.75000000  0.79811385
   0.50000000  0.25000000  0.29481808
   0.50000000  0.75000000  0.23889632
   0.50000000  0.75000000  0.64898918
   0.00000000  0.00000000  0.75151239
   0.00000000  0.50000000  0.28549779
   0.50000000  0.75000000  0.31345866
   0.00000000  0.50000000  0.80743414
   0.50000000  0.25000000  0.77947327
   0.50000000  0.25000000  0.22025574
   0.00000000  0.50000000  0.62102830
   0.00000000  0.00000000  0.63966889
   0.50000000  0.25000000  0.33209925
   0.00000000  0.00000000  0.30413837
   0.00000000  0.50000000  0.55605725
   0.00000000  0.00000000  0.57469783
   0.50000000  0.25000000  0.52809637
   0.00000000  0.00000000  0.50013550
   0.50000000  0.25000000  0.60265871
   0.00000000  0.00000000  0.23916732
   0.50000000  0.75000000  0.62129929
   0.50000000  0.25000000  0.71450221
   0.50000000  0.75000000  0.50945579
   0.00000000  0.50000000  0.59333842
   0.00000000  0.00000000  0.68654134
   0.00000000  0.00000000  0.79838484
   0.00000000  0.50000000  0.51877608
   0.00000000  0.50000000  0.77974426
   0.50000000  0.25000000  0.22984702
   0.50000000  0.75000000  0.54673696
   0.00000000  0.00000000  0.64926017
   0.50000000  0.25000000  0.67722105
   0.00000000  0.50000000  0.81702543
   0.00000000  0.00000000  0.53741666
   0.50000000  0.75000000  0.80770514
   0.50000000  0.75000000  0.58401812
   0.50000000  0.25000000  0.56537754
   0.50000000  0.75000000  0.69586163
   0.00000000  0.50000000  0.66790075
   0.50000000  0.75000000  0.24848761
   0.00000000  0.50000000  0.48149491
   0.00000000  0.50000000  0.74246309
   0.00000000  0.50000000  0.63061959
   0.00000000  0.50000000  0.29508907
   0.50000000  0.75000000  0.32304995
   0.00000000  0.00000000  0.72382251
   0.50000000  0.25000000  0.75178338
   0.50000000  0.75000000  0.39761228
   0.00000000  0.50000000  0.36965141
   0.00000000  0.00000000  0.38829199
   0.50000000  0.25000000  0.63993988
   0.00000000  0.00000000  0.35101082
   0.00000000  0.00000000  0.31372965
   0.50000000  0.25000000  0.34169053
   0.50000000  0.75000000  0.77042397
   0.50000000  0.75000000  0.36033111
   0.00000000  0.50000000  0.33237024
   0.50000000  0.25000000  0.37897170
   0.50000000  0.25000000  0.30440936
   0.00000000  0.50000000  0.40693257
   0.50000000  0.75000000  0.43489345
   0.50000000  0.25000000  0.49081520
   0.00000000  0.00000000  0.46285433
   0.00000000  0.50000000  0.25780790
   0.50000000  0.75000000  0.28576878
   0.50000000  0.25000000  0.78906455
   0.50000000  0.75000000  0.47217462
   0.00000000  0.50000000  0.44421374
   0.00000000  0.00000000  0.76110368
   0.00000000  0.50000000  0.70518192
   0.50000000  0.75000000  0.73314280
   0.50000000  0.25000000  0.45353403
   0.00000000  0.00000000  0.42557316
   0.00000000  0.00000000  0.27644848
   0.50000000  0.75000000  0.65858046
   0.00000000  0.00000000  0.61197900
   0.50000000  0.25000000  0.26712819
   0.50000000  0.25000000  0.41625287
   0.00000000  0.50000000  0.72268787
   0.50000000  0.25000000  0.65744582
   0.00000000  0.50000000  0.68540670
   0.50000000  0.75000000  0.67608641
   0.00000000  0.00000000  0.70404728
   0.50000000  0.25000000  0.69472699
   0.50000000  0.75000000  0.71336758
   0.00000000  0.00000000  0.74132845
   0.50000000  0.25000000  0.73200816
   0.00000000  0.50000000  0.75996904
   0.50000000  0.75000000  0.75064875
   0.00000000  0.00000000  0.77860962
   0.50000000  0.25000000  0.76928933
   0.00000000  0.00000000  0.66676612
   0.50000000  0.75000000  0.63880524
   0.50000000  0.75000000  0.48968057
   0.50000000  0.25000000  0.62016466
   0.50000000  0.75000000  0.37783706
   0.00000000  0.50000000  0.38715735
   0.50000000  0.25000000  0.35919648
   0.00000000  0.00000000  0.36851677
   0.50000000  0.75000000  0.34055589
   0.00000000  0.50000000  0.34987618
   0.50000000  0.25000000  0.32191531
   0.00000000  0.00000000  0.33123560
   0.50000000  0.75000000  0.30327472
   0.00000000  0.00000000  0.40579794
   0.00000000  0.50000000  0.31259502
   0.00000000  0.00000000  0.29395443
   0.50000000  0.75000000  0.26599355
   0.00000000  0.50000000  0.27531385
   0.50000000  0.25000000  0.24735297
   0.00000000  0.00000000  0.25667326
   0.50000000  0.75000000  0.22871239
   0.00000000  0.50000000  0.23803268
   0.50000000  0.25000000  0.21007180
   0.00000000  0.00000000  0.21939209
   0.50000000  0.25000000  0.28463414
   0.50000000  0.25000000  0.39647764
   0.00000000  0.50000000  0.42443852
   0.50000000  0.75000000  0.41511823
   0.00000000  0.00000000  0.62948495
   0.50000000  0.75000000  0.60152407
   0.00000000  0.50000000  0.61084436
   0.50000000  0.25000000  0.58288349
   0.00000000  0.00000000  0.59220378
   0.50000000  0.75000000  0.56424290
   0.00000000  0.50000000  0.57356319
   0.50000000  0.25000000  0.54560232
   0.00000000  0.00000000  0.55492261
   0.50000000  0.75000000  0.52696173
   0.00000000  0.50000000  0.53628203
   0.50000000  0.25000000  0.50832115
   0.00000000  0.00000000  0.51764144
   0.00000000  0.50000000  0.79725021
   0.00000000  0.50000000  0.49900086
   0.50000000  0.25000000  0.47103998
   0.00000000  0.00000000  0.48036027
   0.50000000  0.75000000  0.45239940
   0.00000000  0.50000000  0.46171969
   0.50000000  0.25000000  0.43375881
   0.00000000  0.00000000  0.44307911
   0.00000000  0.50000000  0.64812553
   0.50000000  0.75000000  0.78792991
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-36.61857397 82.04000283
   2.00931503-13.66136096 48.11187628
   0.00000000-14.96778064 45.20375115
   2.00931503-18.00492341 46.17312619
   0.00000000-19.31134309 43.26500106
   2.00931503-11.93063787 44.23437610
   0.00000000-13.23705755 41.32625097
   0.00000000-33.15712779 74.28500247
   2.00931503-31.85070811 77.19312761
   0.00000000-21.89067299 60.71375185
   2.00931503-16.27420032 42.29562602
   0.00000000-17.58062000 39.38750088
   2.00931503-10.19991479 40.35687593
   0.00000000-11.50633446 37.44875079
   2.00931503-28.38926193 69.43812725
   2.00931503-14.54347723 38.41812584
   0.00000000-15.84989691 35.51000071
   0.00000000-28.81356534 76.22375256
   2.00931503-25.77642258 75.25437752
   0.00000000-27.08284226 72.34625238
   0.00000000-21.04206617 47.14250124
   2.00931503-19.73564650 50.05062637
   2.00931503-24.92781576 61.68312690
   0.00000000-26.23423544 58.77500177
   0.00000000-25.35211917 68.46875221
   2.00931503-24.04569949 71.37687734
   2.00931503-18.85353022 59.74437681
   0.00000000-20.15994990 56.83625168
   2.00931503-23.19709267 57.80562672
   0.00000000-24.50351235 54.89750159
   2.00931503-27.50714566 79.13187769
   2.00931503-17.12280714 55.86687663
   0.00000000-31.42640470 70.40750230
   2.00931503-30.11998502 73.31562743
   2.00931503-21.46636958 53.92812655
   0.00000000-22.77278926 51.02000141
   2.00931503-15.39208405 51.98937646
   0.00000000-16.69850373 49.08125132
   0.00000000-27.96495853 62.65250194
   2.00931503-26.65853885 65.56062708
   0.00000000-18.42922682 52.95875150
   2.00931503 -8.46919170 36.47937575
   2.00931503-20.58425331 63.62187699
   2.00931503 -5.00774552 28.72437540
   0.00000000 -6.31416520 25.81625026
   0.00000000 -9.77561138 33.57125062
   2.00931503 -9.35130797 26.78562531
   0.00000000-10.65772765 23.87750018
   0.00000000-12.38845074 27.75500035
   0.00000000-30.54428843 80.10125274
   2.00931503-29.23786875 83.00937787
   2.00931503-11.08203106 30.66312549
   2.00931503 -3.27702243 24.84687522
   2.00931503-22.31497640 67.49937716
   0.00000000-34.88785088 78.16250265
   0.00000000 -8.04488829 29.69375044
   2.00931503 -6.73846861 32.60187557
   0.00000000-32.27501152 83.97875291
   2.00931503-33.58143120 81.07062778
   2.00931503 -7.62058488 22.90812513
   0.00000000-23.62139608 64.59125203
   0.00000000-29.69568161 66.53000212
   2.00931503-12.81275414 34.54062566
   0.00000000-14.11917382 31.63250053
   0.00000000-20.60521103 57.83381167
   0.00000000-26.67949657 59.77256176
   2.00931503-21.91163071 54.92568654
   0.00000000-23.21805039 52.01756140
   2.00931503-25.37307689 62.68068689
   0.00000000-11.10298878 24.87506017
   2.00931503-21.02951444 64.61943698
   2.00931503-30.56524615 74.31318742
   2.00931503-15.83734518 52.98693645
   0.00000000-22.33593412 61.71131185
   0.00000000-31.87166583 71.40506229
   0.00000000-37.06383510 83.03756282
   0.00000000-18.87448795 53.95631149
   0.00000000-30.98954956 81.09881273
   2.00931503 -8.06584601 23.90568512
   2.00931503-17.56806827 56.86443663
   0.00000000-30.14094274 67.52756211
   2.00931503-28.83452306 70.43568724
   0.00000000-32.72027265 84.97631291
   0.00000000-24.94877348 55.89506158
   2.00931503-29.68312988 84.00693786
   2.00931503-19.29879135 60.74193680
   2.00931503-23.64235380 58.80318671
   2.00931503-24.49096062 72.37443733
   0.00000000-25.79738030 69.46631220
   2.00931503 -3.72228356 25.84443521
   0.00000000-17.14376486 50.07881132
   0.00000000-29.25882647 77.22131255
   0.00000000-24.06665721 65.58881202
   0.00000000 -8.49014942 30.69131043
   2.00931503 -7.18372974 33.59943557
   0.00000000-33.60238892 75.28256246
   2.00931503-32.29596924 78.19068760
   2.00931503-10.64517591 41.35443592
   0.00000000-11.95159559 38.44631079
   0.00000000-18.02588113 40.38506087
   2.00931503-27.10379998 66.55818707
   0.00000000-16.29515804 36.50756070
   0.00000000-14.56443495 32.63006052
   2.00931503-13.25801527 35.53818565
   2.00931503-27.95240679 80.12943768
   2.00931503 -8.91445283 37.47693574
   0.00000000-10.22087251 34.56881061
   2.00931503-14.98873836 39.41568583
   2.00931503-11.52729219 31.66068548
   0.00000000-13.68231868 42.32381096
   2.00931503-12.37589900 45.23193610
   2.00931503-20.18090762 51.04818636
   0.00000000-21.48732730 48.14006123
   0.00000000 -6.75942633 26.81381026
   2.00931503 -5.45300665 29.72193539
   2.00931503-34.02669233 82.06818777
   2.00931503-14.10662209 49.10943627
   0.00000000-15.41304177 46.20131114
   0.00000000-35.33311201 79.16006264
   0.00000000-27.52810338 73.34381238
   2.00931503-26.22168371 76.25193751
   2.00931503-18.45018454 47.17068618
   0.00000000-19.75660422 44.26256105
   0.00000000-12.83371186 28.75256034
   2.00931503-22.76023753 68.49693715
   0.00000000-28.41021966 63.65006193
   2.00931503 -9.79656910 27.78318530
   2.00931503-16.71946145 43.29318601
   0.00000000-28.34079106 75.16455228
   2.00931503-27.91648765 68.37892697
   0.00000000-26.61006797 71.28705210
   2.00931503-23.57292520 70.31767706
   0.00000000-32.68435350 73.22580219
   2.00931503-29.64721074 72.25642715
   2.00931503-25.30364829 74.19517724
   0.00000000-34.41507659 77.10330237
   2.00931503-31.37793382 76.13392732
   0.00000000-30.07151414 79.04205246
   2.00931503-27.03437138 78.07267741
   0.00000000-36.14579968 80.98080254
   2.00931503-33.10865691 80.01142750
   0.00000000-30.95363041 69.34830201
   2.00931503-21.84220211 66.44017688
   2.00931503-14.91930976 50.93017618
   2.00931503-26.18576456 64.50142679
   2.00931503 -9.72714050 39.29767565
   0.00000000-12.76428327 40.26705069
   2.00931503-14.07070294 37.35892556
   0.00000000-17.10784571 38.32830060
   2.00931503 -7.99641741 35.42017547
   0.00000000-11.03356018 36.38955051
   2.00931503-12.33997986 33.48142538
   0.00000000-15.37712262 34.45080043
   2.00931503 -6.26569432 31.54267529
   0.00000000-18.83856880 42.20580078
   0.00000000 -9.30283709 32.51205034
   0.00000000-13.64639954 30.57330025
   2.00931503 -4.53497123 27.66517512
   0.00000000 -7.57211400 28.63455016
   2.00931503 -8.87853368 25.72642503
   0.00000000-11.91567645 26.69580007
   2.00931503 -2.80424815 23.78767494
   0.00000000 -5.84139091 24.75704998
   2.00931503 -7.14781059 21.84892485
   0.00000000-10.18495336 22.81829990
   2.00931503-10.60925677 29.60392520
   2.00931503-15.80142603 41.23642573
   0.00000000-14.49500635 44.14455087
   2.00931503-11.45786359 43.17517582
   0.00000000-29.22290733 65.47080184
   2.00931503-20.11147903 62.56267671
   0.00000000-23.14862179 63.53205175
   2.00931503-24.45504147 60.62392662
   0.00000000-27.49218424 61.59330166
   2.00931503-18.38075594 58.68517653
   0.00000000-21.41789870 59.65455157
   2.00931503-22.72431838 56.74642644
   0.00000000-25.76146115 57.71580148
   2.00931503-16.65003285 54.80767635
   0.00000000-19.68717562 55.77705140
   2.00931503-20.99359530 52.86892626
   0.00000000-24.03073806 53.83830131
   0.00000000-31.80223723 82.91955263
   0.00000000-17.95645253 51.89955122
   2.00931503-19.26287221 48.99142609
   0.00000000-22.30001498 49.96080113
   2.00931503-13.18858667 47.05267600
   0.00000000-16.22572944 48.02205104
   2.00931503-17.53214912 45.11392591
   0.00000000-20.56929189 46.08330096
   0.00000000-24.87934488 67.40955193
   2.00931503-28.76509446 81.95017759
 


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


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

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

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


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   880103. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     160358. kBytes
   fftplans  :      64843. kBytes
   grid      :     117160. kBytes
   one-center:         73. kBytes
   wavefun   :     507669. kBytes
 
     INWAV:  cpu time     41.4192: real time    210.4421
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 51   NGZ =557
  (NGX  = 80   NGY  =216   NGZ  =***)
  gives a total of 539733 points

 initial charge density was supplied:
 number of electron     640.0000010 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          710 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0478: real time      0.0479


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




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


    POTLOK:  cpu time      1.0882: real time      1.1277
    SETDIJ:  cpu time      0.0140: real time      0.0142
     EDDAV:  cpu time    487.6458: real time    491.8579
 BZINTS: Fermi energy:   -3.317547;  640.000000 electrons
         Band energy:-0.709341E+04;  BLOECHL correction:   -0.000000
       DOS:  cpu time      0.0306: real time      0.0307
    CHARGE:  cpu time      8.3094: real time      8.3669
    MIXING:  cpu time      0.0876: real time      0.0881
    --------------------------------------------
      LOOP:  cpu time    497.1755: real time    501.4855

 eigenvalue-minimisations  :  9088
 total energy-change (2. order) :-0.1272358E+04  (-0.1330176E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8883858 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.818032     -1.832713 electrons x Angstroem
 Tr[quadrupol]     -7687.001443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097596 eV
 added-field ion interaction         59.045915 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11528E+00    rms(broyden)= 0.11528E+00
  rms(prec ) = 0.14750E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       477.75796252
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.25556847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30513199
  PAW double counting   =     57725.93252534   -57859.12043028
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7093.41178980
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.35830663 eV

  energy without entropy =    -1272.35830663  energy(sigma->0) =    -1272.35830663


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




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


    POTLOK:  cpu time      1.0996: real time      1.1062
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time    608.9866: real time    614.3523
 BZINTS: Fermi energy:   -2.958108;  640.000000 electrons
         Band energy:-0.710716E+04;  BLOECHL correction:   -0.026617
       DOS:  cpu time      0.0462: real time      0.0464
    CHARGE:  cpu time      8.4599: real time      8.5182
    MIXING:  cpu time      0.0864: real time      0.0868
    --------------------------------------------
      LOOP:  cpu time    618.6911: real time    624.1223

 eigenvalue-minimisations  : 11896
 total energy-change (2. order) :-0.1096706E+02  (-0.1695648E-01)
 number of electron     640.0000011 magnetization 
 augmentation part       18.6457320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.942703     -2.112025 electrons x Angstroem
 Tr[quadrupol]     -7687.966769

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129610 eV
 added-field ion interaction         68.044721 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33290E+01    rms(broyden)= 0.33290E+01
  rms(prec ) = 0.42380E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0269
  0.0269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       486.72475432
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256322.67174283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.55365051
  PAW double counting   =     57741.92096911   -57875.12771757
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7107.15914467
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1283.32536905 eV

  energy without entropy =    -1283.32536905  energy(sigma->0) =    -1283.32536905


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




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


    POTLOK:  cpu time      1.0969: real time      1.1035
    SETDIJ:  cpu time      0.0152: real time      0.0153
     EDDAV:  cpu time    553.5320: real time    558.2366
 BZINTS: Fermi energy:   -3.252042;  640.000000 electrons
         Band energy:-0.709037E+04;  BLOECHL correction:   -0.007244
       DOS:  cpu time      0.0451: real time      0.0453
    CHARGE:  cpu time      8.3853: real time      8.4495
    MIXING:  cpu time      0.0942: real time      0.0945
    --------------------------------------------
      LOOP:  cpu time    563.1687: real time    567.9446

 eigenvalue-minimisations  : 10552
 total energy-change (2. order) : 0.1080000E+02  (-0.8409449E+00)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8042386 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.835248     -1.871284 electrons x Angstroem
 Tr[quadrupol]     -7687.518568

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101747 eV
 added-field ion interaction         60.288584 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37048E+00    rms(broyden)= 0.37045E+00
  rms(prec ) = 0.46196E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0993
  0.1646  0.0340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.99648080
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256320.74389604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.35843203
  PAW double counting   =     57731.03198017   -57864.23368278
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7090.36854642
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.52537017 eV

  energy without entropy =    -1272.52537017  energy(sigma->0) =    -1272.52537017


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




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


    POTLOK:  cpu time      1.0950: real time      1.1012
    SETDIJ:  cpu time      0.0148: real time      0.0148
     EDDAV:  cpu time    555.1879: real time    560.0041
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.300864;  640.000000 electrons
         Band energy:-0.709280E+04;  BLOECHL correction:   -0.000137
       DOS:  cpu time      0.0429: real time      0.0430
    CHARGE:  cpu time      8.3854: real time      8.4570
    MIXING:  cpu time      0.0902: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time    564.8162: real time    569.7106

 eigenvalue-minimisations  : 10560
 total energy-change (2. order) : 0.1804861E+00  (-0.4137464E-01)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8884586 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.821887     -1.841351 electrons x Angstroem
 Tr[quadrupol]     -7687.134279

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098518 eV
 added-field ion interaction         59.324201 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14738E+00    rms(broyden)= 0.14736E+00
  rms(prec ) = 0.17539E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1657
  0.3251  0.1380  0.0340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.03532649
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256317.13224036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30355761
  PAW double counting   =     57726.83888725   -57860.02876548
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7092.79551168
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.34488409 eV

  energy without entropy =    -1272.34488409  energy(sigma->0) =    -1272.34488409


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




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


    POTLOK:  cpu time      1.0975: real time      1.1036
    SETDIJ:  cpu time      0.0133: real time      0.0133
     EDDAV:  cpu time    452.7078: real time    456.5344
 BZINTS: Fermi energy:   -3.294947;  640.000000 electrons
         Band energy:-0.709290E+04;  BLOECHL correction:   -0.001995
       DOS:  cpu time      0.0471: real time      0.0473
    CHARGE:  cpu time      8.3980: real time      8.4586
    MIXING:  cpu time      0.0934: real time      0.0941
    --------------------------------------------
      LOOP:  cpu time    462.3570: real time    466.2513

 eigenvalue-minimisations  :  8232
 total energy-change (2. order) : 0.5259844E-02  (-0.1466933E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8587480 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.823789     -1.845612 electrons x Angstroem
 Tr[quadrupol]     -7687.126215

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098974 eV
 added-field ion interaction         59.461483 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12526E+00    rms(broyden)= 0.12525E+00
  rms(prec ) = 0.13281E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1695
  0.3286  0.0341  0.2123  0.1031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.17215191
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256317.16493486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31261024
  PAW double counting   =     57727.37758495   -57860.56795602
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7092.90294254
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33962425 eV

  energy without entropy =    -1272.33962425  energy(sigma->0) =    -1272.33962425


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




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


    POTLOK:  cpu time      1.0970: real time      1.1042
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time    474.1276: real time    478.4514
 BZINTS: Fermi energy:   -3.304986;  640.000000 electrons
         Band energy:-0.709253E+04;  BLOECHL correction:   -0.002236
       DOS:  cpu time      0.0458: real time      0.0460
    CHARGE:  cpu time      8.3676: real time      8.4247
    MIXING:  cpu time      0.0947: real time      0.0951
    --------------------------------------------
      LOOP:  cpu time    483.7442: real time    488.1331

 eigenvalue-minimisations  :  8720
 total energy-change (2. order) : 0.5289148E-02  (-0.5589683E-02)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8581255 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825006     -1.848339 electrons x Angstroem
 Tr[quadrupol]     -7687.193354

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099267 eV
 added-field ion interaction         59.549341 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79590E-01    rms(broyden)= 0.79589E-01
  rms(prec ) = 0.90116E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1799
  0.3201  0.3201  0.0341  0.1126  0.1126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.25971718
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256317.61777682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31363402
  PAW double counting   =     57727.39865928   -57860.58882180
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7092.53360903
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33433510 eV

  energy without entropy =    -1272.33433510  energy(sigma->0) =    -1272.33433510


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




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


    POTLOK:  cpu time      1.0978: real time      1.1043
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time    453.7164: real time    457.6448
 BZINTS: Fermi energy:   -3.307616;  640.000000 electrons
         Band energy:-0.709255E+04;  BLOECHL correction:   -0.003142
       DOS:  cpu time      0.0463: real time      0.0465
    CHARGE:  cpu time      8.4686: real time      8.5340
    MIXING:  cpu time      0.0958: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time    463.4358: real time    467.4367

 eigenvalue-minimisations  :  8256
 total energy-change (2. order) : 0.2420545E-02  (-0.4232956E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8768920 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.823996     -1.846076 electrons x Angstroem
 Tr[quadrupol]     -7687.184858

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099024 eV
 added-field ion interaction         59.476432 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47396E-01    rms(broyden)= 0.47395E-01
  rms(prec ) = 0.60199E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2305
  0.3728  0.3728  0.3623  0.0341  0.1342  0.1066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.18705167
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256317.51979396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31078338
  PAW double counting   =     57726.92323352   -57860.11226869
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7092.55478254
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33191455 eV

  energy without entropy =    -1272.33191455  energy(sigma->0) =    -1272.33191455


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




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


    POTLOK:  cpu time      1.0989: real time      1.1052
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    410.4824: real time    413.9985
 BZINTS: Fermi energy:   -3.303416;  640.000000 electrons
         Band energy:-0.709193E+04;  BLOECHL correction:   -0.003407
       DOS:  cpu time      0.0455: real time      0.0457
    CHARGE:  cpu time      8.3821: real time      8.4460
    MIXING:  cpu time      0.0946: real time      0.0950
    --------------------------------------------
      LOOP:  cpu time    420.1138: real time    423.7006

 eigenvalue-minimisations  :  7272
 total energy-change (2. order) :-0.4221104E-02  (-0.5424051E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8519422 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.826084     -1.850754 electrons x Angstroem
 Tr[quadrupol]     -7687.263547

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099527 eV
 added-field ion interaction         59.627137 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94797E-01    rms(broyden)= 0.94797E-01
  rms(prec ) = 0.11916E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2810
  0.5432  0.5432  0.3101  0.3101  0.0341  0.1132  0.1132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.33725397
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.31077424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.32120224
  PAW double counting   =     57727.75272653   -57860.94345953
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7091.92694671
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33613566 eV

  energy without entropy =    -1272.33613566  energy(sigma->0) =    -1272.33613566


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




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


    POTLOK:  cpu time      1.0990: real time      1.1053
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time    416.8796: real time    420.4150
 BZINTS: Fermi energy:   -3.305039;  640.000000 electrons
         Band energy:-0.709190E+04;  BLOECHL correction:   -0.001722
       DOS:  cpu time      0.0464: real time      0.0466
    CHARGE:  cpu time      8.3160: real time      8.3761
    MIXING:  cpu time      0.0963: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time    426.4500: real time    430.0524

 eigenvalue-minimisations  :  7408
 total energy-change (2. order) : 0.4559913E-02  (-0.1937319E-03)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8597705 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825155     -1.848672 electrons x Angstroem
 Tr[quadrupol]     -7687.257512

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099303 eV
 added-field ion interaction         59.560083 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48471E-01    rms(broyden)= 0.48471E-01
  rms(prec ) = 0.57527E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3706
  0.8789  0.8789  0.4749  0.0341  0.2340  0.2340  0.1151  0.1151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.27042398
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.26641611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31801948
  PAW double counting   =     57727.44399141   -57860.63394293
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7091.89751365
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33157575 eV

  energy without entropy =    -1272.33157575  energy(sigma->0) =    -1272.33157575


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




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


    POTLOK:  cpu time      1.0997: real time      1.1061
    SETDIJ:  cpu time      0.0135: real time      0.0135
     EDDAV:  cpu time    424.7968: real time    428.6504
 BZINTS: Fermi energy:   -3.306721;  640.000000 electrons
         Band energy:-0.709166E+04;  BLOECHL correction:   -0.001608
       DOS:  cpu time      0.0456: real time      0.0458
    CHARGE:  cpu time      8.4046: real time      8.4643
    MIXING:  cpu time      0.0962: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time    434.4564: real time    438.3766

 eigenvalue-minimisations  :  7608
 total energy-change (2. order) : 0.9898620E-03  (-0.5290539E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8612147 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824960     -1.848235 electrons x Angstroem
 Tr[quadrupol]     -7687.290821

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099256 eV
 added-field ion interaction         59.545981 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37431E-01    rms(broyden)= 0.37431E-01
  rms(prec ) = 0.44904E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4972
  1.8612  0.7131  0.7131  0.3818  0.2713  0.2713  0.0341  0.1146  0.1146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.25636888
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.48469748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31445922
  PAW double counting   =     57727.35404044   -57860.54305030
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7091.66156872
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33058588 eV

  energy without entropy =    -1272.33058588  energy(sigma->0) =    -1272.33058588


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




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


    POTLOK:  cpu time      1.0973: real time      1.1037
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time    418.2361: real time    421.9541
 BZINTS: Fermi energy:   -3.307795;  640.000000 electrons
         Band energy:-0.709156E+04;  BLOECHL correction:   -0.001682
       DOS:  cpu time      0.0447: real time      0.0449
    CHARGE:  cpu time      8.3758: real time      8.4367
    MIXING:  cpu time      0.0967: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time    427.8627: real time    431.6487

 eigenvalue-minimisations  :  7432
 total energy-change (2. order) :-0.1287762E-03  (-0.2362832E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8604333 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824934     -1.848177 electrons x Angstroem
 Tr[quadrupol]     -7687.310055

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099250 eV
 added-field ion interaction         59.544144 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41345E-01    rms(broyden)= 0.41345E-01
  rms(prec ) = 0.50460E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5273
  1.3885  1.3885  0.6368  0.6368  0.4385  0.2604  0.2604  0.0341  0.1146  0.1146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.25453772
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.58328343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31178853
  PAW double counting   =     57727.18832084   -57860.37658817
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7091.55935221
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33071466 eV

  energy without entropy =    -1272.33071466  energy(sigma->0) =    -1272.33071466


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




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


    POTLOK:  cpu time      1.1013: real time      1.1073
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time    409.7286: real time    413.1357
 BZINTS: Fermi energy:   -3.309082;  640.000000 electrons
         Band energy:-0.709140E+04;  BLOECHL correction:   -0.001685
       DOS:  cpu time      0.0443: real time      0.0445
    CHARGE:  cpu time      8.3414: real time      8.4016
    MIXING:  cpu time      0.0960: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time    419.3229: real time    422.7967

 eigenvalue-minimisations  :  7264
 total energy-change (2. order) : 0.2509585E-03  (-0.2719237E-04)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8604687 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824924     -1.848153 electrons x Angstroem
 Tr[quadrupol]     -7687.333724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099247 eV
 added-field ion interaction         59.543360 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38046E-01    rms(broyden)= 0.38046E-01
  rms(prec ) = 0.47598E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5876
  1.7102  1.7102  0.7087  0.7087  0.4859  0.0341  0.1146  0.1146  0.2640  0.2640
  0.3487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.25375652
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.73865112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.31041902
  PAW double counting   =     57726.93826024   -57860.12576210
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7091.40234832
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33046370 eV

  energy without entropy =    -1272.33046370  energy(sigma->0) =    -1272.33046370


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




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


    POTLOK:  cpu time      1.1001: real time      1.1060
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time    401.6128: real time    405.2443
 BZINTS: Fermi energy:   -3.310064;  640.000000 electrons
         Band energy:-0.709140E+04;  BLOECHL correction:   -0.002485
       DOS:  cpu time      0.0454: real time      0.0456
    CHARGE:  cpu time      8.3136: real time      8.3746
    MIXING:  cpu time      0.1034: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time    411.1862: real time    414.8854

 eigenvalue-minimisations  :  7080
 total energy-change (2. order) :-0.3092566E-03  (-0.7095746E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8640814 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824577     -1.847377 electrons x Angstroem
 Tr[quadrupol]     -7687.336603

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099164 eV
 added-field ion interaction         59.518370 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20355E-01    rms(broyden)= 0.20355E-01
  rms(prec ) = 0.24313E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5971
  2.1795  1.0533  1.0533  0.5872  0.5872  0.4566  0.4566  0.0341  0.2640  0.2640
  0.1146  0.1146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.22884931
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.71631520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30806551
  PAW double counting   =     57726.54609164   -57859.73257685
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7091.39874944
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33077296 eV

  energy without entropy =    -1272.33077296  energy(sigma->0) =    -1272.33077296


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




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


    POTLOK:  cpu time      1.0978: real time      1.1042
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time    386.4172: real time    389.6718
 BZINTS: Fermi energy:   -3.310289;  640.000000 electrons
         Band energy:-0.709139E+04;  BLOECHL correction:   -0.001659
       DOS:  cpu time      0.0446: real time      0.0448
    CHARGE:  cpu time      8.4160: real time      8.4845
    MIXING:  cpu time      0.0955: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time    396.0844: real time    399.4146

 eigenvalue-minimisations  :  6736
 total energy-change (2. order) : 0.7316199E-03  (-0.1709299E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8617984 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824654     -1.847549 electrons x Angstroem
 Tr[quadrupol]     -7687.340523

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099182 eV
 added-field ion interaction         59.523899 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30686E-01    rms(broyden)= 0.30686E-01
  rms(prec ) = 0.38402E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6272
  1.8521  1.8521  0.8255  0.6909  0.6909  0.6625  0.0341  0.1146  0.1146  0.2637
  0.2637  0.4223  0.3666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.23435971
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.72689538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30724201
  PAW double counting   =     57726.45379802   -57859.64014732
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7091.39226044
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33004134 eV

  energy without entropy =    -1272.33004134  energy(sigma->0) =    -1272.33004134


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




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


    POTLOK:  cpu time      1.0982: real time      1.1056
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time    383.8641: real time    387.0695
 BZINTS: Fermi energy:   -3.310791;  640.000000 electrons
         Band energy:-0.709146E+04;  BLOECHL correction:   -0.002591
       DOS:  cpu time      0.0464: real time      0.0466
    CHARGE:  cpu time      8.3337: real time      8.3928
    MIXING:  cpu time      0.0988: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time    393.4521: real time    396.7247

 eigenvalue-minimisations  :  6584
 total energy-change (2. order) :-0.8074297E-03  (-0.1184791E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8637644 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824548     -1.847312 electrons x Angstroem
 Tr[quadrupol]     -7687.335892

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099157 eV
 added-field ion interaction         59.516256 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22519E-01    rms(broyden)= 0.22519E-01
  rms(prec ) = 0.27496E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6571
  2.1360  2.1360  0.8583  0.8583  0.6631  0.6631  0.0341  0.4492  0.1146  0.1146
  0.2641  0.2641  0.3482  0.2960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.22674269
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.64714980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30547340
  PAW double counting   =     57726.22334924   -57859.40929718
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7091.46382919
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33084877 eV

  energy without entropy =    -1272.33084877  energy(sigma->0) =    -1272.33084877


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




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


    POTLOK:  cpu time      1.0995: real time      1.1056
    SETDIJ:  cpu time      0.0134: real time      0.0135
     EDDAV:  cpu time    406.3760: real time    409.8121
 BZINTS: Fermi energy:   -3.311027;  640.000000 electrons
         Band energy:-0.709146E+04;  BLOECHL correction:   -0.002691
       DOS:  cpu time      0.0472: real time      0.0474
    CHARGE:  cpu time      8.3845: real time      8.4477
    MIXING:  cpu time      0.1004: real time      0.1008
    --------------------------------------------
      LOOP:  cpu time    416.0209: real time    419.5272

 eigenvalue-minimisations  :  7160
 total energy-change (2. order) : 0.4001252E-04  (-0.1343500E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8648328 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824472     -1.847142 electrons x Angstroem
 Tr[quadrupol]     -7687.337575

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099138 eV
 added-field ion interaction         59.510778 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16950E-01    rms(broyden)= 0.16950E-01
  rms(prec ) = 0.20334E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7084
  2.0158  1.7371  1.7371  0.9567  0.9567  0.6193  0.6193  0.0341  0.1146  0.1146
  0.2639  0.2639  0.4358  0.3782  0.3782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.22128331
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.63982968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30434751
  PAW double counting   =     57726.06170957   -57859.24725653
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7091.46492501
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33080876 eV

  energy without entropy =    -1272.33080876  energy(sigma->0) =    -1272.33080876


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




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


    POTLOK:  cpu time      1.0967: real time      1.1033
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time    410.7191: real time    414.1560
 BZINTS: Fermi energy:   -3.310903;  640.000000 electrons
         Band energy:-0.709152E+04;  BLOECHL correction:   -0.002558
       DOS:  cpu time      0.0474: real time      0.0476
    CHARGE:  cpu time      8.3560: real time      8.4148
    MIXING:  cpu time      0.1016: real time      0.1020
    --------------------------------------------
      LOOP:  cpu time    420.3348: real time    423.8377

 eigenvalue-minimisations  :  7248
 total energy-change (2. order) : 0.1211496E-03  (-0.1765013E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8641119 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824581     -1.847385 electrons x Angstroem
 Tr[quadrupol]     -7687.332548

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099165 eV
 added-field ion interaction         59.518617 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19101E-01    rms(broyden)= 0.19101E-01
  rms(prec ) = 0.23601E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.5318  2.5318  1.5967  1.0985  1.0985  0.6380  0.6380  0.0341  0.5176  0.5176
  0.1146  0.1146  0.2639  0.2639  0.3557  0.3557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.22909610
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.59624996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30419076
  PAW double counting   =     57726.04125357   -57859.22675644
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7091.51608370
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33068761 eV

  energy without entropy =    -1272.33068761  energy(sigma->0) =    -1272.33068761


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




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


    POTLOK:  cpu time      1.1004: real time      1.1063
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time    413.2909: real time    416.7866
 BZINTS: Fermi energy:   -3.311044;  640.000000 electrons
         Band energy:-0.709164E+04;  BLOECHL correction:   -0.002498
       DOS:  cpu time      0.0465: real time      0.0468
    CHARGE:  cpu time      8.4101: real time      8.4684
    MIXING:  cpu time      0.1029: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time    422.9625: real time    426.5231

 eigenvalue-minimisations  :  7320
 total energy-change (2. order) : 0.9608328E-04  (-0.2436977E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8637804 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824659     -1.847560 electrons x Angstroem
 Tr[quadrupol]     -7687.321110

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099183 eV
 added-field ion interaction         59.524264 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19865E-01    rms(broyden)= 0.19865E-01
  rms(prec ) = 0.24965E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8035
  2.6788  2.6788  1.4057  1.1511  1.1511  0.6913  0.6913  0.6129  0.6129  0.0341
  0.1146  0.1146  0.2639  0.2639  0.4579  0.3684  0.3684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.23472427
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.47423733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30261264
  PAW double counting   =     57725.89017254   -57859.07528956
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7091.64243615
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33059152 eV

  energy without entropy =    -1272.33059152  energy(sigma->0) =    -1272.33059152


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




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


    POTLOK:  cpu time      1.0969: real time      1.1033
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time    411.8374: real time    415.6372
 BZINTS: Fermi energy:   -3.311175;  640.000000 electrons
         Band energy:-0.709172E+04;  BLOECHL correction:   -0.002626
       DOS:  cpu time      0.0463: real time      0.0465
    CHARGE:  cpu time      8.3551: real time      8.4179
    MIXING:  cpu time      0.1074: real time      0.1081
    --------------------------------------------
      LOOP:  cpu time    421.4549: real time    425.3250

 eigenvalue-minimisations  :  7216
 total energy-change (2. order) :-0.1856997E-04  (-0.1341173E-05)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8648291 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824603     -1.847435 electrons x Angstroem
 Tr[quadrupol]     -7687.312196

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099170 eV
 added-field ion interaction         59.520223 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14707E-01    rms(broyden)= 0.14707E-01
  rms(prec ) = 0.18271E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.8220  2.8220  1.4137  1.1789  1.1789  0.7178  0.7178  0.5928  0.5928  0.0341
  0.1146  0.1146  0.2639  0.2639  0.4383  0.3678  0.3678  0.3099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.23069620
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.39022989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30172211
  PAW double counting   =     57725.80207488   -57858.98691640
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7091.72181906
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33061009 eV

  energy without entropy =    -1272.33061009  energy(sigma->0) =    -1272.33061009


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




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


    POTLOK:  cpu time      1.0954: real time      1.1015
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time    361.2059: real time    364.6217
 BZINTS: Fermi energy:   -3.311179;  640.000000 electrons
         Band energy:-0.709178E+04;  BLOECHL correction:   -0.002626
       DOS:  cpu time      0.0453: real time      0.0455
    CHARGE:  cpu time      8.3840: real time      8.4429
    MIXING:  cpu time      0.1075: real time      0.1079
    --------------------------------------------
      LOOP:  cpu time    370.8520: real time    374.3333

 eigenvalue-minimisations  :  6152
 total energy-change (2. order) : 0.1822805E-04  (-0.2093530E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8648754 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824622     -1.847477 electrons x Angstroem
 Tr[quadrupol]     -7687.305433

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099174 eV
 added-field ion interaction         59.521561 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14248E-01    rms(broyden)= 0.14248E-01
  rms(prec ) = 0.17751E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8760
  3.3078  3.3078  1.4006  1.2422  1.2422  0.8532  0.8532  0.6412  0.6412  0.5825
  0.5825  0.0341  0.1146  0.1146  0.2639  0.2639  0.4671  0.3655  0.3655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.23203000
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.33217679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30138173
  PAW double counting   =     57725.76003905   -57858.94477297
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7091.78095495
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33059186 eV

  energy without entropy =    -1272.33059186  energy(sigma->0) =    -1272.33059186


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




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


    POTLOK:  cpu time      1.0960: real time      1.1018
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time    400.6218: real time    403.9746
 BZINTS: Fermi energy:   -3.311259;  640.000000 electrons
         Band energy:-0.709193E+04;  BLOECHL correction:   -0.002664
       DOS:  cpu time      0.0476: real time      0.0478
    CHARGE:  cpu time      8.3043: real time      8.3616
    MIXING:  cpu time      0.1115: real time      0.1120
    --------------------------------------------
      LOOP:  cpu time    410.1931: real time    413.6098

 eigenvalue-minimisations  :  7008
 total energy-change (2. order) : 0.1957993E-04  (-0.8272374E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8745089 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824639     -1.847516 electrons x Angstroem
 Tr[quadrupol]     -7687.288084

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099179 eV
 added-field ion interaction         59.522831 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36944E-01    rms(broyden)= 0.36944E-01
  rms(prec ) = 0.46451E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8190
  3.1877  3.1877  1.4205  1.2042  1.2042  0.8489  0.8489  0.6330  0.6330  0.5886
  0.5886  0.0341  0.1146  0.1146  0.2639  0.2639  0.4644  0.3654  0.3654  0.0486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.23329587
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.18029799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30023211
  PAW double counting   =     57725.61082227   -57858.79524685
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7091.93323978
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33057228 eV

  energy without entropy =    -1272.33057228  energy(sigma->0) =    -1272.33057228


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




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


    POTLOK:  cpu time      1.0958: real time      1.1035
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time    370.0485: real time    373.1168
 BZINTS: Fermi energy:   -3.311175;  640.000000 electrons
         Band energy:-0.709194E+04;  BLOECHL correction:   -0.002635
       DOS:  cpu time      0.0437: real time      0.0440
    CHARGE:  cpu time      8.3256: real time      8.3994
    MIXING:  cpu time      0.1113: real time      0.1120
    --------------------------------------------
      LOOP:  cpu time    379.6362: real time    382.7873

 eigenvalue-minimisations  :  6296
 total energy-change (2. order) : 0.2453211E-04  (-0.4497202E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8651551 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824672     -1.847589 electrons x Angstroem
 Tr[quadrupol]     -7687.286220

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099186 eV
 added-field ion interaction         59.525187 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12305E-01    rms(broyden)= 0.12304E-01
  rms(prec ) = 0.15410E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9616
  4.2332  4.2332  1.5324  1.4615  1.4615  1.0034  1.0034  0.6564  0.6564  0.7120
  0.7120  0.0341  0.1146  0.1146  0.2639  0.2639  0.4861  0.4861  0.3641  0.3641
  0.0356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.23564380
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.17208936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.30038683
  PAW double counting   =     57725.62378976   -57858.80822944
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7091.94391141
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33054775 eV

  energy without entropy =    -1272.33054775  energy(sigma->0) =    -1272.33054775


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




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


    POTLOK:  cpu time      1.0944: real time      1.1004
    SETDIJ:  cpu time      0.0157: real time      0.0157
     EDDAV:  cpu time    357.7401: real time    360.7988
 BZINTS: Fermi energy:   -3.311248;  640.000000 electrons
         Band energy:-0.709207E+04;  BLOECHL correction:   -0.002652
       DOS:  cpu time      0.0455: real time      0.0457
    CHARGE:  cpu time      8.3748: real time      8.4314
    MIXING:  cpu time      0.1103: real time      0.1108
    --------------------------------------------
      LOOP:  cpu time    367.3807: real time    370.5027

 eigenvalue-minimisations  :  6064
 total energy-change (2. order) : 0.3932022E-05  (-0.4050630E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8745872 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824692     -1.847634 electrons x Angstroem
 Tr[quadrupol]     -7687.271516

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099191 eV
 added-field ion interaction         59.526637 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37388E-01    rms(broyden)= 0.37388E-01
  rms(prec ) = 0.47038E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0021
  4.5956  4.5956  1.7036  1.7036  1.4604  1.0102  1.0102  0.7199  0.7199  0.6525
  0.6525  0.5926  0.5926  0.0341  0.1146  0.1146  0.2639  0.2639  0.4819  0.3645
  0.3645  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.23708945
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.04735133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29955025
  PAW double counting   =     57725.52578428   -57858.71001380
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7092.06946474
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33054382 eV

  energy without entropy =    -1272.33054382  energy(sigma->0) =    -1272.33054382


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




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


    POTLOK:  cpu time      1.0980: real time      1.1041
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time    359.3418: real time    362.3735
 BZINTS: Fermi energy:   -3.311192;  640.000000 electrons
         Band energy:-0.709211E+04;  BLOECHL correction:   -0.002653
       DOS:  cpu time      0.0475: real time      0.0480
    CHARGE:  cpu time      8.3261: real time      8.3837
    MIXING:  cpu time      0.1121: real time      0.1125
    --------------------------------------------
      LOOP:  cpu time    368.9378: real time    372.0342

 eigenvalue-minimisations  :  6000
 total energy-change (2. order) : 0.1356901E-04  (-0.2610911E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8653602 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824715     -1.847686 electrons x Angstroem
 Tr[quadrupol]     -7687.265469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099197 eV
 added-field ion interaction         59.528316 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11021E-01    rms(broyden)= 0.11020E-01
  rms(prec ) = 0.13863E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0459
  5.3834  5.3834  1.7433  1.5525  1.5525  0.8361  0.8361  0.8760  0.8760  0.6530
  0.6530  0.7381  0.0341  0.1146  0.1146  0.2639  0.2639  0.5408  0.5083  0.3641
  0.3641  0.3676  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.23876217
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256318.00574501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29953080
  PAW double counting   =     57725.52379610   -57858.70800723
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7092.11272916
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33053025 eV

  energy without entropy =    -1272.33053025  energy(sigma->0) =    -1272.33053025


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




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


    POTLOK:  cpu time      1.0941: real time      1.1000
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time    349.0980: real time    352.0255
 BZINTS: Fermi energy:   -3.311210;  640.000000 electrons
         Band energy:-0.709225E+04;  BLOECHL correction:   -0.002624
       DOS:  cpu time      0.0474: real time      0.0476
    CHARGE:  cpu time      8.4106: real time      8.4702
    MIXING:  cpu time      0.1166: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time    358.7806: real time    361.7744

 eigenvalue-minimisations  :  5840
 total energy-change (2. order) : 0.9725205E-05  (-0.3333232E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8748326 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824741     -1.847745 electrons x Angstroem
 Tr[quadrupol]     -7687.248596

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099203 eV
 added-field ion interaction         59.530206 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38615E-01    rms(broyden)= 0.38615E-01
  rms(prec ) = 0.48690E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0326
  5.2801  5.2801  1.8125  1.8125  1.1871  1.0573  1.0573  0.8948  0.8948  0.6503
  0.6503  0.6342  0.6342  0.0341  0.1146  0.1146  0.2639  0.2639  0.4704  0.4557
  0.4557  0.3642  0.3642  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.24064605
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256317.87220361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29892787
  PAW double counting   =     57725.45596990   -57858.64001679
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7092.24770601
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33052053 eV

  energy without entropy =    -1272.33052053  energy(sigma->0) =    -1272.33052053


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




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


    POTLOK:  cpu time      1.0932: real time      1.0994
    SETDIJ:  cpu time      0.0137: real time      0.0138
     EDDAV:  cpu time    363.2354: real time    366.3149
 BZINTS: Fermi energy:   -3.311145;  640.000000 electrons
         Band energy:-0.709231E+04;  BLOECHL correction:   -0.002637
       DOS:  cpu time      0.0469: real time      0.0471
    CHARGE:  cpu time      8.4428: real time      8.5020
    MIXING:  cpu time      0.1225: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time    372.9546: real time    376.1003

 eigenvalue-minimisations  :  6112
 total energy-change (2. order) : 0.1280778E-04  (-0.2932731E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8747789 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824771     -1.847811 electrons x Angstroem
 Tr[quadrupol]     -7687.239442

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099210 eV
 added-field ion interaction         59.532346 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38243E-01    rms(broyden)= 0.38243E-01
  rms(prec ) = 0.48258E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9942
  5.2930  5.2930  1.8242  1.8242  1.1614  1.0679  1.0679  0.8941  0.8941  0.6500
  0.6500  0.6344  0.6344  0.4704  0.4505  0.4505  0.2639  0.2639  0.3642  0.3642
  0.1146  0.1146  0.0341  0.0351  0.0397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.24277875
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256317.80802446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29886122
  PAW double counting   =     57725.45170976   -57858.63572768
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7092.31396737
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33050772 eV

  energy without entropy =    -1272.33050772  energy(sigma->0) =    -1272.33050772


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




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


    POTLOK:  cpu time      1.0981: real time      1.1040
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time    353.5226: real time    356.7261
 BZINTS: Fermi energy:   -3.311131;  640.000000 electrons
         Band energy:-0.709235E+04;  BLOECHL correction:   -0.002645
       DOS:  cpu time      0.0466: real time      0.0468
    CHARGE:  cpu time      8.3115: real time      8.3668
    MIXING:  cpu time      0.1227: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time    363.1133: real time    366.3788

 eigenvalue-minimisations  :  5944
 total energy-change (2. order) : 0.5555579E-05  (-0.5952210E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8747231 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824788     -1.847850 electrons x Angstroem
 Tr[quadrupol]     -7687.234925

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099215 eV
 added-field ion interaction         59.533600 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37949E-01    rms(broyden)= 0.37949E-01
  rms(prec ) = 0.47886E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0368
  5.5942  5.5942  1.9560  1.9560  1.1980  1.1980  0.9393  0.9393  0.9314  0.5163
  0.5163  0.6508  0.6508  0.6601  0.6601  0.0341  0.1146  0.1146  0.2639  0.2639
  0.4853  0.4853  0.4711  0.3642  0.3642  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.24402844
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256317.77674751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29881903
  PAW double counting   =     57725.44751414   -57858.63151265
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7092.34646568
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33050216 eV

  energy without entropy =    -1272.33050216  energy(sigma->0) =    -1272.33050216


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




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


    POTLOK:  cpu time      1.0974: real time      1.1033
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time    323.1566: real time    325.9347
 BZINTS: Fermi energy:   -3.311075;  640.000000 electrons
         Band energy:-0.709241E+04;  BLOECHL correction:   -0.002620
       DOS:  cpu time      0.0455: real time      0.0457
    CHARGE:  cpu time      8.5974: real time      8.6605
    MIXING:  cpu time      0.1645: real time      0.1652
    --------------------------------------------
      LOOP:  cpu time    333.0729: real time    335.9209

 eigenvalue-minimisations  :  5296
 total energy-change (2. order) : 0.1702013E-04  (-0.5974653E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8652783 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824828     -1.847940 electrons x Angstroem
 Tr[quadrupol]     -7687.225518

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099224 eV
 added-field ion interaction         59.536478 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11063E-01    rms(broyden)= 0.11062E-01
  rms(prec ) = 0.14030E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0548
  5.9021  5.9021  2.0077  2.0077  1.2964  1.2964  1.0055  1.0055  0.6270  0.6270
  0.7918  0.6486  0.6486  0.6504  0.6504  0.0341  0.1146  0.1146  0.2639  0.2639
  0.5106  0.5106  0.4769  0.3643  0.3643  0.3599  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.24689712
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256317.71745812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29885535
  PAW double counting   =     57725.46337178   -57858.64736474
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7092.40864861
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33048514 eV

  energy without entropy =    -1272.33048514  energy(sigma->0) =    -1272.33048514


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




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


    POTLOK:  cpu time      1.1627: real time      1.1704
    SETDIJ:  cpu time      0.0271: real time      0.0271
     EDDAV:  cpu time    346.1388: real time    349.0792
 BZINTS: Fermi energy:   -3.311096;  640.000000 electrons
         Band energy:-0.709255E+04;  BLOECHL correction:   -0.002640
       DOS:  cpu time      0.0457: real time      0.0459
    CHARGE:  cpu time      8.3777: real time      8.4385
    MIXING:  cpu time      0.1284: real time      0.1290
    --------------------------------------------
      LOOP:  cpu time    355.8802: real time    358.8901

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) :-0.5675451E-05  (-0.3117200E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8654340 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824866     -1.848024 electrons x Angstroem
 Tr[quadrupol]     -7687.206480

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099233 eV
 added-field ion interaction         59.539202 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10111E-01    rms(broyden)= 0.10111E-01
  rms(prec ) = 0.12860E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0900
  5.9740  5.9740  2.2649  2.2649  1.5253  1.5253  1.0098  1.0098  0.7610  0.7610
  0.6487  0.6487  0.6904  0.6904  0.5878  0.5878  0.0341  0.1146  0.1146  0.2639
  0.2639  0.5935  0.4870  0.4870  0.4744  0.3643  0.3643  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.24961218
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256317.57658769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29836528
  PAW double counting   =     57725.42022082   -57858.60406423
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7092.55189925
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33049082 eV

  energy without entropy =    -1272.33049082  energy(sigma->0) =    -1272.33049082


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




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


    POTLOK:  cpu time      1.0933: real time      1.0993
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time    394.3154: real time    397.6058
 BZINTS: Fermi energy:   -3.310998;  640.000000 electrons
         Band energy:-0.709280E+04;  BLOECHL correction:   -0.002628
       DOS:  cpu time      0.0445: real time      0.0447
    CHARGE:  cpu time      8.4093: real time      8.4783
    MIXING:  cpu time      0.1315: real time      0.1322
    --------------------------------------------
      LOOP:  cpu time    404.0080: real time    407.3743

 eigenvalue-minimisations  :  6896
 total energy-change (2. order) : 0.1701571E-04  (-0.8642142E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8749612 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.824942     -1.848194 electrons x Angstroem
 Tr[quadrupol]     -7687.172089

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099251 eV
 added-field ion interaction         59.544671 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39157E-01    rms(broyden)= 0.39157E-01
  rms(prec ) = 0.49598E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0990
  6.3302  6.3302  2.2347  2.2347  1.5419  1.5419  0.9776  0.9776  0.6969  0.6969
  0.7790  0.7261  0.7261  0.6298  0.6298  0.6051  0.6051  0.0341  0.1146  0.1146
  0.2639  0.2639  0.5269  0.5269  0.5254  0.4719  0.3643  0.3643  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.25506328
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256317.33513489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29783265
  PAW double counting   =     57725.38358848   -57858.56723806
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7092.79844734
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33047380 eV

  energy without entropy =    -1272.33047380  energy(sigma->0) =    -1272.33047380


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




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


    POTLOK:  cpu time      1.0940: real time      1.1007
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time    380.0438: real time    383.2822
 BZINTS: Fermi energy:   -3.310818;  640.000000 electrons
         Band energy:-0.709292E+04;  BLOECHL correction:   -0.002527
       DOS:  cpu time      0.0446: real time      0.0448
    CHARGE:  cpu time      8.3697: real time      8.4302
    MIXING:  cpu time      0.1352: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time    389.6989: real time    393.0055

 eigenvalue-minimisations  :  6576
 total energy-change (2. order) : 0.5695347E-04  (-0.7544928E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8649184 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825042     -1.848419 electrons x Angstroem
 Tr[quadrupol]     -7687.152785

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099276 eV
 added-field ion interaction         59.551939 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12490E-01    rms(broyden)= 0.12489E-01
  rms(prec ) = 0.15882E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1260
  6.8393  6.8393  2.3379  2.3379  1.5069  1.5069  0.9016  0.9016  0.9331  0.9331
  0.8772  0.6959  0.6959  0.6406  0.6406  0.6161  0.6161  0.0341  0.1146  0.1146
  0.2639  0.2639  0.5136  0.5136  0.4730  0.3643  0.3643  0.4530  0.4530  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.26230683
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256317.21711274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29801990
  PAW double counting   =     57725.42237036   -57858.60603047
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7092.92383279
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33041685 eV

  energy without entropy =    -1272.33041685  energy(sigma->0) =    -1272.33041685


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




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


    POTLOK:  cpu time      1.0945: real time      1.1029
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time    367.7694: real time    370.9205
 BZINTS: Fermi energy:   -3.310839;  640.000000 electrons
         Band energy:-0.709319E+04;  BLOECHL correction:   -0.002556
       DOS:  cpu time      0.0457: real time      0.0458
    CHARGE:  cpu time      8.3961: real time      8.4622
    MIXING:  cpu time      0.1377: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time    377.4558: real time    380.6824

 eigenvalue-minimisations  :  6232
 total energy-change (2. order) :-0.1407423E-04  (-0.5233611E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8651421 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825112     -1.848574 electrons x Angstroem
 Tr[quadrupol]     -7687.115480

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099292 eV
 added-field ion interaction         59.556933 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11354E-01    rms(broyden)= 0.11354E-01
  rms(prec ) = 0.14389E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1439
  7.0385  7.0385  2.3542  2.3542  1.6420  1.6420  1.1131  1.1131  0.8554  0.8554
  0.8198  0.6226  0.6226  0.6523  0.6523  0.5964  0.5964  0.6568  0.6568  0.0341
  0.1146  0.1146  0.2639  0.2639  0.5042  0.5042  0.5397  0.4746  0.3643  0.3643
  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.26728430
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.95890283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29736819
  PAW double counting   =     57725.38351088   -57858.56694705
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7093.18660649
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33043092 eV

  energy without entropy =    -1272.33043092  energy(sigma->0) =    -1272.33043092


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




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


    POTLOK:  cpu time      1.0955: real time      1.1021
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time    370.7238: real time    373.8790
 BZINTS: Fermi energy:   -3.310803;  640.000000 electrons
         Band energy:-0.709320E+04;  BLOECHL correction:   -0.002513
       DOS:  cpu time      0.0449: real time      0.0451
    CHARGE:  cpu time      8.3429: real time      8.4010
    MIXING:  cpu time      0.1393: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time    380.3590: real time    383.5798

 eigenvalue-minimisations  :  6328
 total energy-change (2. order) : 0.1543638E-04  (-0.2927765E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8648421 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825136     -1.848630 electrons x Angstroem
 Tr[quadrupol]     -7687.110307

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099298 eV
 added-field ion interaction         59.558711 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12921E-01    rms(broyden)= 0.12921E-01
  rms(prec ) = 0.16406E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1332
  7.0069  7.0069  2.4101  2.4101  1.6752  1.6752  1.2283  1.2283  0.6652  0.6652
  0.7843  0.7843  0.6847  0.6847  0.6673  0.6673  0.7212  0.0341  0.1146  0.1146
  0.2639  0.2639  0.5972  0.5972  0.5340  0.5340  0.3643  0.3643  0.5024  0.5024
  0.4754  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.26905599
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.94750583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29767804
  PAW double counting   =     57725.43311017   -57858.61659562
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7093.20002031
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33041549 eV

  energy without entropy =    -1272.33041549  energy(sigma->0) =    -1272.33041549


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




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


    POTLOK:  cpu time      1.0925: real time      1.0984
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time    338.8808: real time    341.8145
 BZINTS: Fermi energy:   -3.310856;  640.000000 electrons
         Band energy:-0.709318E+04;  BLOECHL correction:   -0.002539
       DOS:  cpu time      0.0445: real time      0.0447
    CHARGE:  cpu time      8.3516: real time      8.4085
    MIXING:  cpu time      0.1417: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time    348.5241: real time    351.5215

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.1563736E-04  (-0.9827693E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8649619 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825108     -1.848566 electrons x Angstroem
 Tr[quadrupol]     -7687.111236

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099291 eV
 added-field ion interaction         59.556675 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12409E-01    rms(broyden)= 0.12409E-01
  rms(prec ) = 0.15740E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1802
  7.4072  7.4072  2.6051  2.6051  1.7166  1.7166  1.2571  1.2571  0.8799  0.8799
  0.8349  0.8349  0.6763  0.6763  0.7348  0.6757  0.6757  0.6310  0.6310  0.5826
  0.5826  0.6208  0.0341  0.1146  0.1146  0.2639  0.2639  0.5146  0.5146  0.4739
  0.3643  0.3643  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.26702704
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.96541820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29772063
  PAW double counting   =     57725.45890994   -57858.64243398
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7093.18009863
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33043112 eV

  energy without entropy =    -1272.33043112  energy(sigma->0) =    -1272.33043112


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




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


    POTLOK:  cpu time      1.0893: real time      1.0953
    SETDIJ:  cpu time      0.0154: real time      0.0154
     EDDAV:  cpu time    338.2801: real time    341.1426
 BZINTS: Fermi energy:   -3.310907;  640.000000 electrons
         Band energy:-0.709316E+04;  BLOECHL correction:   -0.002571
       DOS:  cpu time      0.0464: real time      0.0466
    CHARGE:  cpu time      8.3600: real time      8.4221
    MIXING:  cpu time      0.1427: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time    347.9339: real time    350.8655

 eigenvalue-minimisations  :  5560
 total energy-change (2. order) :-0.1503940E-04  (-0.5316565E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8651565 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825074     -1.848491 electrons x Angstroem
 Tr[quadrupol]     -7687.114233

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099283 eV
 added-field ion interaction         59.554248 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11467E-01    rms(broyden)= 0.11467E-01
  rms(prec ) = 0.14537E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1727
  7.3580  7.3580  2.5305  2.5305  1.6780  1.6780  1.1284  1.1284  1.1983  1.1983
  0.8788  0.8788  0.9259  0.6668  0.6668  0.6103  0.6103  0.6190  0.6190  0.6765
  0.6765  0.0341  0.1146  0.1146  0.2639  0.2639  0.5999  0.5999  0.5136  0.5136
  0.3643  0.3643  0.4742  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.26460775
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.98779544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29765167
  PAW double counting   =     57725.45540468   -57858.63894758
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7093.15522931
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33044616 eV

  energy without entropy =    -1272.33044616  energy(sigma->0) =    -1272.33044616


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




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


    POTLOK:  cpu time      1.0908: real time      1.0967
    SETDIJ:  cpu time      0.0152: real time      0.0153
     EDDAV:  cpu time    329.4808: real time    332.4942
 BZINTS: Fermi energy:   -3.310930;  640.000000 electrons
         Band energy:-0.709318E+04;  BLOECHL correction:   -0.002590
       DOS:  cpu time      0.0465: real time      0.0467
    CHARGE:  cpu time      8.3622: real time      8.4205
    MIXING:  cpu time      0.1500: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time    339.1455: real time    342.2241

 eigenvalue-minimisations  :  5456
 total energy-change (2. order) :-0.8157534E-05  (-0.1814873E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8652875 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825064     -1.848468 electrons x Angstroem
 Tr[quadrupol]     -7687.110627

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099281 eV
 added-field ion interaction         59.553507 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10802E-01    rms(broyden)= 0.10802E-01
  rms(prec ) = 0.13680E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1977
  7.3181  7.3181  2.7601  2.7601  1.7207  1.7207  1.4374  1.2946  1.2946  1.0861
  1.0861  0.9831  0.9831  0.6694  0.6694  0.7231  0.7231  0.6190  0.6190  0.6013
  0.6013  0.6408  0.6408  0.0341  0.1146  0.1146  0.2639  0.2639  0.5941  0.5136
  0.5136  0.3643  0.3643  0.4741  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.26386928
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.96427574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29756627
  PAW double counting   =     57725.44584585   -57858.62938252
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7093.17793953
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33045432 eV

  energy without entropy =    -1272.33045432  energy(sigma->0) =    -1272.33045432


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




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


    POTLOK:  cpu time      1.0897: real time      1.0972
    SETDIJ:  cpu time      0.0160: real time      0.0160
     EDDAV:  cpu time    324.0365: real time    326.7438
 BZINTS: Fermi energy:   -3.310946;  640.000000 electrons
         Band energy:-0.709325E+04;  BLOECHL correction:   -0.002600
       DOS:  cpu time      0.0465: real time      0.0467
    CHARGE:  cpu time      8.4122: real time      8.4842
    MIXING:  cpu time      0.1525: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time    333.7534: real time    336.5411

 eigenvalue-minimisations  :  5280
 total energy-change (2. order) :-0.4480382E-05  (-0.9420658E-08)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8653464 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825069     -1.848478 electrons x Angstroem
 Tr[quadrupol]     -7687.098451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099282 eV
 added-field ion interaction         59.553835 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10527E-01    rms(broyden)= 0.10527E-01
  rms(prec ) = 0.13336E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2109
  7.0078  7.0078  3.1063  3.1063  2.0432  2.0432  1.4217  1.4217  1.2622  1.2622
  0.9619  0.9619  0.6706  0.6706  0.8284  0.8284  0.8089  0.8089  0.6240  0.6240
  0.5950  0.5950  0.6459  0.6459  0.0341  0.1146  0.1146  0.2639  0.2639  0.5875
  0.5125  0.5125  0.4741  0.3643  0.3643  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.26419635
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.89093181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29746824
  PAW double counting   =     57725.44217894   -57858.62570183
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7093.25153077
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33045880 eV

  energy without entropy =    -1272.33045880  energy(sigma->0) =    -1272.33045880


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




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


    POTLOK:  cpu time      1.0906: real time      1.0974
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time    332.2601: real time    335.0676
 BZINTS: Fermi energy:   -3.310969;  640.000000 electrons
         Band energy:-0.709337E+04;  BLOECHL correction:   -0.002613
       DOS:  cpu time      0.0466: real time      0.0468
    CHARGE:  cpu time      8.3903: real time      8.4507
    MIXING:  cpu time      0.1555: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    341.9544: real time    344.8307

 eigenvalue-minimisations  :  5456
 total energy-change (2. order) :-0.5641421E-05  (-0.2592004E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8654315 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825080     -1.848504 electrons x Angstroem
 Tr[quadrupol]     -7687.078565

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099285 eV
 added-field ion interaction         59.554665 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10094E-01    rms(broyden)= 0.10094E-01
  rms(prec ) = 0.12791E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2055
  6.7532  6.7532  3.5109  2.6259  2.1351  2.1351  1.4944  1.4944  1.3823  1.3823
  0.9540  0.9540  0.9068  0.9068  0.9714  0.6703  0.6703  0.6221  0.6221  0.5974
  0.5974  0.7063  0.7063  0.6977  0.6977  0.0341  0.1146  0.1146  0.2639  0.2639
  0.6007  0.5131  0.5131  0.3643  0.3643  0.4741  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.26502321
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.77258897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29731979
  PAW double counting   =     57725.43737035   -57858.62086645
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7093.37058445
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33046444 eV

  energy without entropy =    -1272.33046444  energy(sigma->0) =    -1272.33046444


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




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


    POTLOK:  cpu time      1.0839: real time      1.0913
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time    334.6068: real time    337.4195
 BZINTS: Fermi energy:   -3.310988;  640.000000 electrons
         Band energy:-0.709351E+04;  BLOECHL correction:   -0.002625
       DOS:  cpu time      0.0445: real time      0.0447
    CHARGE:  cpu time      8.3076: real time      8.3714
    MIXING:  cpu time      0.1598: real time      0.1607
    --------------------------------------------
      LOOP:  cpu time    344.2152: real time    347.1002

 eigenvalue-minimisations  :  5536
 total energy-change (2. order) :-0.4782458E-05  (-0.4207798E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8655133 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825095     -1.848537 electrons x Angstroem
 Tr[quadrupol]     -7687.055762

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099288 eV
 added-field ion interaction         59.555737 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96664E-02    rms(broyden)= 0.96664E-02
  rms(prec ) = 0.12251E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2018
  6.7762  6.7762  3.3987  3.0051  2.2095  2.2095  1.5774  1.5774  1.3930  1.3930
  0.9556  0.9556  0.9340  0.9340  0.6703  0.6703  0.7854  0.7854  0.7074  0.7074
  0.6215  0.6215  0.5978  0.5978  0.0341  0.1146  0.1146  0.2639  0.2639  0.3643
  0.3643  0.5889  0.5825  0.5825  0.5131  0.5131  0.4741  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.26609234
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.63774228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29715543
  PAW double counting   =     57725.43335991   -57858.61682460
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7093.50637209
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33046923 eV

  energy without entropy =    -1272.33046923  energy(sigma->0) =    -1272.33046923


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




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


    POTLOK:  cpu time      1.0813: real time      1.0875
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time    333.3830: real time    336.3692
 BZINTS: Fermi energy:   -3.311019;  640.000000 electrons
         Band energy:-0.709367E+04;  BLOECHL correction:   -0.002642
       DOS:  cpu time      0.0450: real time      0.0452
    CHARGE:  cpu time      8.3664: real time      8.4240
    MIXING:  cpu time      0.1623: real time      0.1631
    --------------------------------------------
      LOOP:  cpu time    343.0498: real time    346.1008

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) :-0.7326045E-05  (-0.4063553E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8656292 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825106     -1.848562 electrons x Angstroem
 Tr[quadrupol]     -7687.027428

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099291 eV
 added-field ion interaction         59.556544 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90975E-02    rms(broyden)= 0.90975E-02
  rms(prec ) = 0.11520E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2482
  7.2368  7.2368  3.2060  3.2060  2.2017  2.2017  1.8788  1.8788  1.4261  1.1788
  1.1788  0.9908  0.9908  0.9958  0.9958  0.6705  0.6705  0.8365  0.8365  0.7021
  0.7021  0.6836  0.6836  0.6225  0.6225  0.5969  0.5969  0.0341  0.1146  0.1146
  0.2639  0.2639  0.5971  0.5131  0.5131  0.3643  0.3643  0.4741  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.26689665
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.47566479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29699605
  PAW double counting   =     57725.43329595   -57858.61673025
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7093.66913222
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33047655 eV

  energy without entropy =    -1272.33047655  energy(sigma->0) =    -1272.33047655


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




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


    POTLOK:  cpu time      1.0833: real time      1.0895
    SETDIJ:  cpu time      0.0134: real time      0.0134
     EDDAV:  cpu time    337.4819: real time    340.3927
 BZINTS: Fermi energy:   -3.311057;  640.000000 electrons
         Band energy:-0.709381E+04;  BLOECHL correction:   -0.002648
       DOS:  cpu time      0.0465: real time      0.0467
    CHARGE:  cpu time      8.3615: real time      8.4282
    MIXING:  cpu time      0.1678: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time    347.1543: real time    350.1393

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.3870402E-05  (-0.3958906E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8750103 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825113     -1.848577 electrons x Angstroem
 Tr[quadrupol]     -7687.001478

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099293 eV
 added-field ion interaction         59.557020 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39135E-01    rms(broyden)= 0.39135E-01
  rms(prec ) = 0.49630E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2431
  7.3955  7.3955  3.4446  2.7588  2.2589  2.2589  2.0124  2.0124  1.4056  1.4056
  1.1338  1.1338  0.9639  0.9639  0.8605  0.8605  0.6703  0.6703  0.8023  0.8023
  0.6225  0.6225  0.5969  0.5969  0.6802  0.6802  0.0341  0.1146  0.1146  0.2639
  0.2639  0.6462  0.6209  0.5130  0.5130  0.4741  0.3643  0.3643  0.0351  0.3927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.26737066
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.33438274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29692350
  PAW double counting   =     57725.43388860   -57858.61732032
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7093.81082219
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33048042 eV

  energy without entropy =    -1272.33048042  energy(sigma->0) =    -1272.33048042


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




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


    POTLOK:  cpu time      1.0809: real time      1.0879
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time    338.5101: real time    341.3557
 BZINTS: Fermi energy:   -3.310910;  640.000000 electrons
         Band energy:-0.709378E+04;  BLOECHL correction:   -0.002549
       DOS:  cpu time      0.0438: real time      0.0440
    CHARGE:  cpu time      8.3281: real time      8.3967
    MIXING:  cpu time      0.1713: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time    348.1539: real time    351.0764

 eigenvalue-minimisations  :  5616
 total energy-change (2. order) : 0.5299047E-04  (-0.3221623E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8650730 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825166     -1.848696 electrons x Angstroem
 Tr[quadrupol]     -7687.006391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099305 eV
 added-field ion interaction         59.560836 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11813E-01    rms(broyden)= 0.11812E-01
  rms(prec ) = 0.14990E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2244
  7.3977  7.3977  3.7764  2.7211  2.2343  2.2343  1.6899  1.6899  1.3537  1.3537
  1.2324  1.2324  1.1458  0.9528  0.9528  0.8634  0.8634  0.6704  0.6704  0.6915
  0.6915  0.7012  0.7012  0.6224  0.6224  0.5974  0.5974  0.0341  0.1146  0.1146
  0.2639  0.2639  0.6011  0.5131  0.5131  0.4741  0.3643  0.3643  0.0351  0.4432
  0.4432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.27117402
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.37253513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29735614
  PAW double counting   =     57725.44976120   -57858.63325518
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7093.77679054
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33042743 eV

  energy without entropy =    -1272.33042743  energy(sigma->0) =    -1272.33042743


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




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


    POTLOK:  cpu time      1.0823: real time      1.0898
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time    329.0610: real time    331.8185
 BZINTS: Fermi energy:   -3.311101;  640.000000 electrons
         Band energy:-0.709400E+04;  BLOECHL correction:   -0.002643
       DOS:  cpu time      0.0465: real time      0.0467
    CHARGE:  cpu time      8.3673: real time      8.4280
    MIXING:  cpu time      0.1739: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time    338.7433: real time    341.5702

 eigenvalue-minimisations  :  5392
 total energy-change (2. order) :-0.4931210E-04  (-0.2193303E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8656008 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825145     -1.848649 electrons x Angstroem
 Tr[quadrupol]     -7686.968259

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099300 eV
 added-field ion interaction         59.559323 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92527E-02    rms(broyden)= 0.92527E-02
  rms(prec ) = 0.11758E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2835
  7.9069  7.9069  3.4468  3.4468  2.6392  2.6392  1.8467  1.8467  1.4604  1.4604
  1.2672  1.2672  0.9600  0.9600  1.0217  0.9008  0.9008  0.6702  0.6702  0.6706
  0.6706  0.7182  0.7182  0.6218  0.6218  0.5969  0.5969  0.6610  0.6610  0.0341
  0.1146  0.1146  0.2639  0.2639  0.5977  0.3643  0.3643  0.5130  0.5130  0.4741
  0.0351  0.5009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.26966622
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.14465130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29677584
  PAW double counting   =     57725.43806381   -57858.62146674
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7094.00272664
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33047674 eV

  energy without entropy =    -1272.33047674  energy(sigma->0) =    -1272.33047674


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




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


    POTLOK:  cpu time      1.0817: real time      1.0878
    SETDIJ:  cpu time      0.0158: real time      0.0159
     EDDAV:  cpu time    306.6892: real time    309.2885
 BZINTS: Fermi energy:   -3.311116;  640.000000 electrons
         Band energy:-0.709393E+04;  BLOECHL correction:   -0.002641
       DOS:  cpu time      0.0475: real time      0.0478
    CHARGE:  cpu time      8.4952: real time      8.5665
    MIXING:  cpu time      0.1749: real time      0.1770
    --------------------------------------------
      LOOP:  cpu time    316.5043: real time    319.1835

 eigenvalue-minimisations  :  4888
 total energy-change (2. order) :-0.4536472E-05  (-0.4683422E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8750673 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825113     -1.848577 electrons x Angstroem
 Tr[quadrupol]     -7686.979219

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099293 eV
 added-field ion interaction         59.557011 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39419E-01    rms(broyden)= 0.39418E-01
  rms(prec ) = 0.49994E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2931
  8.2003  8.2003  3.2590  3.2590  2.9760  2.9760  1.9642  1.9642  1.4900  1.4900
  1.2220  1.2220  0.9605  0.9605  0.9330  0.9330  0.9904  0.6702  0.6702  0.7572
  0.7572  0.6224  0.6224  0.7070  0.7070  0.5969  0.5969  0.6713  0.6713  0.0341
  0.1146  0.1146  0.0351  0.2639  0.2639  0.5979  0.3643  0.3643  0.4741  0.5130
  0.5130  0.4505  0.4505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.26736190
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.21791441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29688384
  PAW double counting   =     57725.43511913   -57858.61855145
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7093.92724235
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33048128 eV

  energy without entropy =    -1272.33048128  energy(sigma->0) =    -1272.33048128


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




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


    POTLOK:  cpu time      1.0851: real time      1.0917
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time    327.8863: real time    330.6289
 BZINTS: Fermi energy:   -3.310977;  640.000000 electrons
         Band energy:-0.709390E+04;  BLOECHL correction:   -0.002562
       DOS:  cpu time      0.0474: real time      0.0476
    CHARGE:  cpu time      8.3244: real time      8.3808
    MIXING:  cpu time      0.1849: real time      0.1857
    --------------------------------------------
      LOOP:  cpu time    337.5411: real time    340.3478

 eigenvalue-minimisations  :  5360
 total energy-change (2. order) : 0.4751994E-04  (-0.2684984E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8651473 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825166     -1.848695 electrons x Angstroem
 Tr[quadrupol]     -7686.983764

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099305 eV
 added-field ion interaction         59.560826 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11482E-01    rms(broyden)= 0.11481E-01
  rms(prec ) = 0.14572E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3314
  8.7618  8.7618  3.7774  3.7774  2.6767  2.6767  2.1197  2.1197  1.5738  1.5738
  1.2201  1.2201  0.9719  0.9719  0.9459  0.9459  0.8704  0.8704  0.6703  0.6703
  0.8291  0.7520  0.7520  0.6799  0.6799  0.6225  0.6225  0.5976  0.5976  0.0341
  0.1146  0.1146  0.2639  0.2639  0.5347  0.5347  0.5997  0.5131  0.5131  0.5477
  0.4741  0.3643  0.3643  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.27116366
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.25003231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29725998
  PAW double counting   =     57725.45088079   -57858.63436348
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7093.89920448
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33043376 eV

  energy without entropy =    -1272.33043376  energy(sigma->0) =    -1272.33043376


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




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


    POTLOK:  cpu time      1.0759: real time      1.0920
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time    317.9351: real time    320.6008
 BZINTS: Fermi energy:   -3.311147;  640.000000 electrons
         Band energy:-0.709402E+04;  BLOECHL correction:   -0.002649
       DOS:  cpu time      0.0455: real time      0.0457
    CHARGE:  cpu time      8.3985: real time      8.4576
    MIXING:  cpu time      0.1708: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time    327.6377: real time    330.3795

 eigenvalue-minimisations  :  5168
 total energy-change (2. order) :-0.4582754E-04  (-0.1771590E-06)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8656629 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825125     -1.848604 electrons x Angstroem
 Tr[quadrupol]     -7686.961851

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099295 eV
 added-field ion interaction         59.557883 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89633E-02    rms(broyden)= 0.89632E-02
  rms(prec ) = 0.11360E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2781
 10.4824  4.4728  2.6061  2.6061  2.6968  2.2845  1.9709  1.9709  1.5465  1.5465
  1.3416  1.0603  1.0603  0.5202  0.5202  0.9543  0.9543  0.0040  0.0150  0.9335
  0.9335  0.8316  0.8316  0.2297  0.2297  0.3282  0.3282  0.5925  0.5925  0.7325
  0.7325  0.7518  0.6726  0.6726  0.3725  0.5370  0.5370  0.6377  0.5521  0.4801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.26823058
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.12781636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29690388
  PAW double counting   =     57725.44465205   -57858.62808668
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7094.01822513
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33047959 eV

  energy without entropy =    -1272.33047959  energy(sigma->0) =    -1272.33047959


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




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


    POTLOK:  cpu time      1.0851: real time      1.0915
    SETDIJ:  cpu time      0.0133: real time      0.0133
     EDDAV:  cpu time    329.3569: real time    332.1691
 BZINTS: Fermi energy:   -3.311153;  640.000000 electrons
         Band energy:-0.709406E+04;  BLOECHL correction:   -0.002643
       DOS:  cpu time      0.0472: real time      0.0474
    --------------------------------------------
      LOOP:  cpu time    330.5025: real time    333.3214

 eigenvalue-minimisations  :  5384
 total energy-change (2. order) : 0.3722598E-06  (-0.1837963E-07)
 number of electron     640.0000010 magnetization 
 augmentation part       18.8656629 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825126     -1.848606 electrons x Angstroem
 Tr[quadrupol]     -7686.953832

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099296 eV
 added-field ion interaction         59.557946 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       478.26829369
  Ewald energy   TEWEN  =   1232363.27285837
  -Hartree energ DENC   =  -1256316.08227821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2281.29686249
  PAW double counting   =     57725.43610687   -57858.61953227
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7094.06379385
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.33047921 eV

  energy without entropy =    -1272.33047921  energy(sigma->0) =    -1272.33047921


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -61.7368       2 -57.7758       3 -57.4523       4 -57.5601       5 -57.2365
       6 -57.3444       7 -57.0208       8 -60.6881       9 -61.0273      10 -59.1770
      11 -57.1287      12 -56.8050      13 -56.9130      14 -56.5896      15 -60.1467
      16 -56.6972      17 -56.3731      18 -60.8961      19 -60.7939      20 -60.4697
      21 -57.6680      22 -57.9915      23 -59.2848      24 -58.9616      25 -60.0389
      26 -60.3627      27 -59.0693      28 -58.7461      29 -58.8538      30 -58.5305
      31 -61.2298      32 -58.6383      33 -60.2549      34 -60.5790      35 -58.4227
      36 -58.0993      37 -58.2071      38 -57.8836      39 -59.3925      40 -59.7156
      41 -58.3149      42 -56.4814      43 -59.5002      44 -55.5945      45 -55.1811
      46 -56.1592      47 -55.4646      48 -55.1985      49 -55.5326      50 -61.2831
      51 -61.9210      52 -55.8428      53 -55.0751      54 -59.9312      55 -61.1244
      56 -55.7264      57 -56.0475      58 -61.6478      59 -61.7993      60 -55.2033
      61 -59.6079      62 -59.8234      63 -56.2664      64 -55.9407      65 -42.5261
      66 -42.7416      67 -42.2029      68 -41.8794      69 -43.0648      70 -38.8395
      71 -43.2802      72 -44.3603      73 -41.9873      74 -42.9571      75 -44.0353
      76 -45.8222      77 -42.0951      78 -45.0325      79 -38.7505      80 -42.4184
      81 -43.6035      82 -43.9269      83 -45.8746      84 -42.3106      85 -46.0230
      86 -42.8494      87 -42.6339      88 -44.1428      89 -43.8190      90 -38.8151
      91 -41.6638      92 -44.6716      93 -43.3879      94 -39.5075      95 -39.8287
      96 -44.4690      97 -44.8287      98 -40.6931      99 -40.3697     100 -40.5852
     101 -43.4956     102 -40.1534     103 -39.7210     104 -40.0463     105 -45.0207
     106 -40.2616     107 -39.9390     108 -40.4774     109 -39.6198     110 -40.8010
     111 -41.1246     112 -41.7716     113 -41.4481     114 -39.0023     115 -39.3826
     116 -45.7547     117 -41.5559     118 -41.2324     119 -44.9110     120 -44.2494
     121 -44.5738     122 -41.3403     123 -41.0167     124 -39.3001     125 -43.7113
     126 -43.1725     127 -39.2205     128 -40.9088     129 -74.4840     130 -73.7337
     131 -74.0568     132 -73.9496     133 -74.2750     134 -74.1656     135 -74.3807
     136 -74.7111     137 -74.6088     138 -74.8797     139 -74.8130     140 -75.2071
     141 -75.2558     142 -73.8418     143 -73.5182     144 -71.7941     145 -73.3026
     146 -70.4999     147 -70.6078     148 -70.2841     149 -70.3919     150 -70.0683
     151 -70.1765     152 -69.8534     153 -69.9600     154 -69.6344     155 -70.8235
     156 -69.7461     157 -69.5279     158 -69.1836     159 -69.3133     160 -69.0521
     161 -69.1242     162 -68.6827     163 -68.7993     164 -68.8044     165 -68.8179
     166 -69.4299     167 -70.7156     168 -71.0392     169 -70.9314     170 -73.4103
     171 -73.0871     172 -73.1949     173 -72.8717     174 -72.9794     175 -72.6563
     176 -72.7640     177 -72.4408     178 -72.5485     179 -72.2253     180 -72.3330
     181 -72.0097     182 -72.1175     183 -75.1414     184 -71.9019     185 -71.5784
     186 -71.6863     187 -71.3628     188 -71.4706     189 -71.1471     190 -71.2549
     191 -73.6259     192 -75.4024
 
 
 
 E-fermi :  -3.3112     XC(G=0):  -4.5508     alpha+bet : -3.0631

 Fermi energy:        -3.3111528515

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5925      2.00000
      2     -24.4413      2.00000
      3     -24.3914      2.00000
      4     -24.3427      2.00000
      5     -24.0533      2.00000
      6     -23.9654      2.00000
      7     -23.8695      2.00000
      8     -23.7615      2.00000
      9     -23.6414      2.00000
     10     -23.5360      2.00000
     11     -23.4301      2.00000
     12     -23.3210      2.00000
     13     -23.2123      2.00000
     14     -23.1049      2.00000
     15     -22.9971      2.00000
     16     -22.8890      2.00000
     17     -22.7812      2.00000
     18     -22.6735      2.00000
     19     -22.5657      2.00000
     20     -22.4579      2.00000
     21     -22.3502      2.00000
     22     -22.2425      2.00000
     23     -22.1348      2.00000
     24     -22.0271      2.00000
     25     -21.9194      2.00000
     26     -21.8116      2.00000
     27     -21.7039      2.00000
     28     -21.5962      2.00000
     29     -21.4884      2.00000
     30     -21.3806      2.00000
     31     -21.2728      2.00000
     32     -21.1651      2.00000
     33     -21.0572      2.00000
     34     -20.9494      2.00000
     35     -20.8416      2.00000
     36     -20.7338      2.00000
     37     -20.6259      2.00000
     38     -20.5181      2.00000
     39     -20.4103      2.00000
     40     -20.3024      2.00000
     41     -20.1946      2.00000
     42     -20.0867      2.00000
     43     -19.9788      2.00000
     44     -19.8710      2.00000
     45     -19.7631      2.00000
     46     -19.6553      2.00000
     47     -19.5473      2.00000
     48     -19.4395      2.00000
     49     -19.3318      2.00000
     50     -19.2237      2.00000
     51     -19.1155      2.00000
     52     -19.0086      2.00000
     53     -18.9012      2.00000
     54     -18.7903      2.00000
     55     -18.6836      2.00000
     56     -18.5835      2.00000
     57     -18.4683      2.00000
     58     -18.3436      2.00000
     59     -18.2715      2.00000
     60     -18.1937      2.00000
     61     -17.9574      2.00000
     62     -17.9248      2.00000
     63     -17.8771      2.00000
     64     -17.7845      2.00000
     65     -16.3093      2.00000
     66     -16.1481      2.00000
     67     -16.1217      2.00000
     68     -16.0970      2.00000
     69     -15.6250      2.00000
     70     -15.5917      2.00000
     71     -15.4829      2.00000
     72     -15.3907      2.00000
     73     -15.2184      2.00000
     74     -15.1282      2.00000
     75     -15.0225      2.00000
     76     -14.9157      2.00000
     77     -14.7990      2.00000
     78     -14.6938      2.00000
     79     -14.5865      2.00000
     80     -14.4783      2.00000
     81     -14.3697      2.00000
     82     -14.2622      2.00000
     83     -14.1545      2.00000
     84     -14.0466      2.00000
     85     -13.9388      2.00000
     86     -13.8311      2.00000
     87     -13.7234      2.00000
     88     -13.6157      2.00000
     89     -13.5079      2.00000
     90     -13.4002      2.00000
     91     -13.2925      2.00000
     92     -13.1847      2.00000
     93     -13.0770      2.00000
     94     -12.9692      2.00000
     95     -12.8615      2.00000
     96     -12.7537      2.00000
     97     -12.6459      2.00000
     98     -12.5381      2.00000
     99     -12.4303      2.00000
    100     -12.3224      2.00000
    101     -12.2146      2.00000
    102     -12.1068      2.00000
    103     -11.9989      2.00000
    104     -11.8911      2.00000
    105     -11.7833      2.00000
    106     -11.6754      2.00000
    107     -11.5675      2.00000
    108     -11.4597      2.00000
    109     -11.3519      2.00000
    110     -11.2440      2.00000
    111     -11.1960      2.00000
    112     -11.1387      2.00000
    113     -11.1360      2.00000
    114     -11.0540      2.00000
    115     -11.0283      2.00000
    116     -10.9206      2.00000
    117     -10.8777      2.00000
    118     -10.8302      2.00000
    119     -10.8122      2.00000
    120     -10.7042      2.00000
    121     -10.6103      2.00000
    122     -10.5979      2.00000
    123     -10.5334      2.00000
    124     -10.5005      2.00000
    125     -10.4894      2.00000
    126     -10.4605      2.00000
    127     -10.3771      2.00000
    128     -10.3592      2.00000
    129     -10.3342      2.00000
    130     -10.2788      2.00000
    131     -10.2766      2.00000
    132     -10.2731      2.00000
    133     -10.2147      2.00000
    134     -10.1974      2.00000
    135     -10.1747      2.00000
    136     -10.1254      2.00000
    137     -10.0844      2.00000
    138     -10.0462      2.00000
    139     -10.0426      2.00000
    140     -10.0310      2.00000
    141      -9.9529      2.00000
    142      -9.9174      2.00000
    143      -9.9104      2.00000
    144      -9.8660      2.00000
    145      -9.8429      2.00000
    146      -9.8316      2.00000
    147      -9.7601      2.00000
    148      -9.7575      2.00000
    149      -9.7476      2.00000
    150      -9.7261      2.00000
    151      -9.6564      2.00000
    152      -9.6392      2.00000
    153      -9.6156      2.00000
    154      -9.5404      2.00000
    155      -9.5239      2.00000
    156      -9.5075      2.00000
    157      -9.4801      2.00000
    158      -9.4290      2.00000
    159      -9.4104      2.00000
    160      -9.3988      2.00000
    161      -9.3340      2.00000
    162      -9.3178      2.00000
    163      -9.3043      2.00000
    164      -9.2942      2.00000
    165      -9.2910      2.00000
    166      -9.2356      2.00000
    167      -9.2113      2.00000
    168      -9.1943      2.00000
    169      -9.1831      2.00000
    170      -9.1031      2.00000
    171      -9.0856      2.00000
    172      -9.0752      2.00000
    173      -8.9945      2.00000
    174      -8.9776      2.00000
    175      -8.9673      2.00000
    176      -8.8865      2.00000
    177      -8.8700      2.00000
    178      -8.8596      2.00000
    179      -8.7788      2.00000
    180      -8.7619      2.00000
    181      -8.7518      2.00000
    182      -8.6709      2.00000
    183      -8.6540      2.00000
    184      -8.6441      2.00000
    185      -8.5630      2.00000
    186      -8.5462      2.00000
    187      -8.5363      2.00000
    188      -8.4552      2.00000
    189      -8.4385      2.00000
    190      -8.4286      2.00000
    191      -8.3475      2.00000
    192      -8.3307      2.00000
    193      -8.3208      2.00000
    194      -8.2397      2.00000
    195      -8.2229      2.00000
    196      -8.2131      2.00000
    197      -8.1320      2.00000
    198      -8.1152      2.00000
    199      -8.1053      2.00000
    200      -8.0242      2.00000
    201      -8.0075      2.00000
    202      -7.9975      2.00000
    203      -7.9165      2.00000
    204      -7.8997      2.00000
    205      -7.8898      2.00000
    206      -7.8088      2.00000
    207      -7.7920      2.00000
    208      -7.7820      2.00000
    209      -7.7011      2.00000
    210      -7.6842      2.00000
    211      -7.6742      2.00000
    212      -7.5934      2.00000
    213      -7.5765      2.00000
    214      -7.5664      2.00000
    215      -7.4856      2.00000
    216      -7.4687      2.00000
    217      -7.4586      2.00000
    218      -7.3779      2.00000
    219      -7.3610      2.00000
    220      -7.3508      2.00000
    221      -7.2701      2.00000
    222      -7.2532      2.00000
    223      -7.2430      2.00000
    224      -7.1624      2.00000
    225      -7.1454      2.00000
    226      -7.1351      2.00000
    227      -7.0546      2.00000
    228      -7.0376      2.00000
    229      -7.0273      2.00000
    230      -6.9468      2.00000
    231      -6.9298      2.00000
    232      -6.9195      2.00000
    233      -6.8390      2.00000
    234      -6.8220      2.00000
    235      -6.8116      2.00000
    236      -6.7312      2.00000
    237      -6.7142      2.00000
    238      -6.7038      2.00000
    239      -6.6233      2.00000
    240      -6.6064      2.00000
    241      -6.5959      2.00000
    242      -6.5155      2.00000
    243      -6.4985      2.00000
    244      -6.4880      2.00000
    245      -6.4077      2.00000
    246      -6.3907      2.00000
    247      -6.3803      2.00000
    248      -6.2998      2.00000
    249      -6.2829      2.00000
    250      -6.2724      2.00000
    251      -6.1920      2.00000
    252      -6.1750      2.00000
    253      -6.1641      2.00000
    254      -6.0841      2.00000
    255      -6.0671      2.00000
    256      -6.0565      2.00000
    257      -5.9763      2.00000
    258      -5.9592      2.00000
    259      -5.9494      2.00000
    260      -5.8684      2.00000
    261      -5.8516      2.00000
    262      -5.8398      2.00000
    263      -5.7606      2.00000
    264      -5.7434      2.00000
    265      -5.7296      2.00000
    266      -5.6527      2.00000
    267      -5.6349      2.00000
    268      -5.6245      2.00000
    269      -5.5449      2.00000
    270      -5.5275      2.00000
    271      -5.5188      2.00000
    272      -5.4370      2.00000
    273      -5.4205      2.00000
    274      -5.3963      2.00000
    275      -5.3291      2.00000
    276      -5.3093      2.00000
    277      -5.2803      2.00000
    278      -5.2213      2.00000
    279      -5.1978      2.00000
    280      -5.1839      2.00000
    281      -5.1134      2.00000
    282      -5.0929      2.00000
    283      -5.0768      2.00000
    284      -5.0053      2.00000
    285      -4.9875      2.00000
    286      -4.9178      2.00000
    287      -4.8978      2.00000
    288      -4.8472      2.00000
    289      -4.8062      2.00000
    290      -4.7904      2.00000
    291      -4.7199      2.00000
    292      -4.6917      2.00000
    293      -4.6813      2.00000
    294      -4.6285      2.00000
    295      -4.5794      2.00000
    296      -4.5727      2.00000
    297      -4.5247      2.00000
    298      -4.4685      2.00000
    299      -4.4460      2.00000
    300      -4.3588      2.00000
    301      -4.3320      2.00000
    302      -4.2382      2.00000
    303      -4.2340      2.00000
    304      -4.1473      2.00000
    305      -4.1357      2.00000
    306      -4.1168      2.00000
    307      -4.0393      2.00000
    308      -3.9665      2.00000
    309      -3.8955      2.00000
    310      -3.8862      2.00000
    311      -3.8031      2.00000
    312      -3.7095      2.00000
    313      -3.6723      2.00000
    314      -3.5684      2.00000
    315      -3.4953      2.00000
    316      -3.4252      2.00000
    317      -3.4248      2.00000
    318      -3.3814      2.00000
    319      -3.3588      2.00000
    320      -3.3066      0.29289
    321      -3.3024      0.00000
    322      -3.2932      0.00000
    323      -2.8510      0.00000
    324      -2.5859      0.00000
    325      -2.4520      0.00000
    326      -2.2413      0.00000
    327      -2.1648      0.00000
    328      -2.0535      0.00000
    329      -2.0475      0.00000
    330      -2.0020      0.00000
    331      -1.9358      0.00000
    332      -1.8963      0.00000
    333      -1.8921      0.00000
    334      -1.7775      0.00000
    335      -1.6443      0.00000
    336      -1.6371      0.00000
    337      -1.6014      0.00000
    338      -1.5392      0.00000
    339      -1.4532      0.00000
    340      -1.4243      0.00000
    341      -1.4180      0.00000
    342      -1.3645      0.00000
    343      -1.3266      0.00000
    344      -1.2568      0.00000
    345      -1.2530      0.00000
    346      -1.1421      0.00000
    347      -1.1232      0.00000
    348      -1.0390      0.00000
    349      -1.0139      0.00000
    350      -0.9947      0.00000
    351      -0.8997      0.00000
    352      -0.8879      0.00000
    353      -0.7960      0.00000
    354      -0.7807      0.00000
    355      -0.7718      0.00000
    356      -0.6812      0.00000
    357      -0.6686      0.00000
    358      -0.6026      0.00000
    359      -0.5680      0.00000
    360      -0.5563      0.00000
    361      -0.4588      0.00000
    362      -0.4484      0.00000
    363      -0.3774      0.00000
    364      -0.3504      0.00000
    365      -0.3407      0.00000
    366      -0.2420      0.00000
    367      -0.2321      0.00000
    368      -0.1811      0.00000
    369      -0.1375      0.00000
    370      -0.1329      0.00000
    371      -0.1238      0.00000
    372      -0.0325      0.00000
    373      -0.0253      0.00000
    374      -0.0161      0.00000
    375       0.0825      0.00000
    376       0.0917      0.00000
    377       0.1581      0.00000
    378       0.1904      0.00000
    379       0.1995      0.00000
    380       0.2790      0.00000
    381       0.2983      0.00000
    382       0.3073      0.00000
    383       0.3643      0.00000
    384       0.4061      0.00000
    385       0.4150      0.00000
    386       0.5138      0.00000
    387       0.5227      0.00000
    388       0.5933      0.00000
    389       0.6216      0.00000
    390       0.6305      0.00000
    391       0.6507      0.00000
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    393       0.7382      0.00000
    394       0.7427      0.00000
    395       0.8372      0.00000
    396       0.8460      0.00000
    397       0.9015      0.00000
    398       0.9450      0.00000
    399       0.9537      0.00000
    400       1.0528      0.00000
    401       1.0615      0.00000
    402       1.1205      0.00000
    403       1.1357      0.00000
    404       1.1606      0.00000
    405       1.1693      0.00000
    406       1.2336      0.00000
    407       1.2684      0.00000
    408       1.2732      0.00000
    409       1.2770      0.00000
    410       1.3716      0.00000
    411       1.3763      0.00000
    412       1.3848      0.00000
    413       1.4841      0.00000
    414       1.4883      0.00000
    415       1.4926      0.00000
    416       1.5654      0.00000
    417       1.5919      0.00000
    418       1.6207      0.00000
    419       1.6536      0.00000
    420       1.6945      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
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      2     -24.4253      2.00000
      3     -24.3823      2.00000
      4     -24.3425      2.00000
      5     -24.0398      2.00000
      6     -23.9572      2.00000
      7     -23.8603      2.00000
      8     -23.7532      2.00000
      9     -23.6318      2.00000
     10     -23.5270      2.00000
     11     -23.4212      2.00000
     12     -23.3119      2.00000
     13     -23.2032      2.00000
     14     -23.0959      2.00000
     15     -22.9881      2.00000
     16     -22.8800      2.00000
     17     -22.7722      2.00000
     18     -22.6645      2.00000
     19     -22.5567      2.00000
     20     -22.4489      2.00000
     21     -22.3412      2.00000
     22     -22.2335      2.00000
     23     -22.1258      2.00000
     24     -22.0180      2.00000
     25     -21.9103      2.00000
     26     -21.8026      2.00000
     27     -21.6949      2.00000
     28     -21.5871      2.00000
     29     -21.4794      2.00000
     30     -21.3716      2.00000
     31     -21.2638      2.00000
     32     -21.1560      2.00000
     33     -21.0482      2.00000
     34     -20.9404      2.00000
     35     -20.8326      2.00000
     36     -20.7248      2.00000
     37     -20.6169      2.00000
     38     -20.5091      2.00000
     39     -20.4012      2.00000
     40     -20.2934      2.00000
     41     -20.1855      2.00000
     42     -20.0777      2.00000
     43     -19.9698      2.00000
     44     -19.8619      2.00000
     45     -19.7541      2.00000
     46     -19.6462      2.00000
     47     -19.5383      2.00000
     48     -19.4305      2.00000
     49     -19.3228      2.00000
     50     -19.2147      2.00000
     51     -19.1064      2.00000
     52     -18.9996      2.00000
     53     -18.8922      2.00000
     54     -18.7811      2.00000
     55     -18.6744      2.00000
     56     -18.5749      2.00000
     57     -18.4595      2.00000
     58     -18.3326      2.00000
     59     -18.2629      2.00000
     60     -18.1884      2.00000
     61     -17.9431      2.00000
     62     -17.9167      2.00000
     63     -17.8747      2.00000
     64     -17.7816      2.00000
     65     -16.2875      2.00000
     66     -16.1244      2.00000
     67     -16.1000      2.00000
     68     -16.0759      2.00000
     69     -15.6021      2.00000
     70     -15.5692      2.00000
     71     -15.4603      2.00000
     72     -15.3684      2.00000
     73     -15.1960      2.00000
     74     -15.1059      2.00000
     75     -15.0001      2.00000
     76     -14.8935      2.00000
     77     -14.7767      2.00000
     78     -14.6715      2.00000
     79     -14.5642      2.00000
     80     -14.4560      2.00000
     81     -14.3474      2.00000
     82     -14.2400      2.00000
     83     -14.1322      2.00000
     84     -14.0243      2.00000
     85     -13.9166      2.00000
     86     -13.8089      2.00000
     87     -13.7011      2.00000
     88     -13.5934      2.00000
     89     -13.4857      2.00000
     90     -13.3779      2.00000
     91     -13.2702      2.00000
     92     -13.1625      2.00000
     93     -13.0547      2.00000
     94     -12.9470      2.00000
     95     -12.8392      2.00000
     96     -12.7314      2.00000
     97     -12.6236      2.00000
     98     -12.5158      2.00000
     99     -12.4080      2.00000
    100     -12.3002      2.00000
    101     -12.1923      2.00000
    102     -12.0845      2.00000
    103     -11.9767      2.00000
    104     -11.8688      2.00000
    105     -11.7610      2.00000
    106     -11.6531      2.00000
    107     -11.5453      2.00000
    108     -11.4374      2.00000
    109     -11.3296      2.00000
    110     -11.2217      2.00000
    111     -11.1772      2.00000
    112     -11.1137      2.00000
    113     -11.1134      2.00000
    114     -11.0435      2.00000
    115     -11.0060      2.00000
    116     -10.9155      2.00000
    117     -10.8983      2.00000
    118     -10.7899      2.00000
    119     -10.7677      2.00000
    120     -10.6822      2.00000
    121     -10.6819      2.00000
    122     -10.6230      2.00000
    123     -10.5757      2.00000
    124     -10.5471      2.00000
    125     -10.5234      2.00000
    126     -10.5006      2.00000
    127     -10.4671      2.00000
    128     -10.3960      2.00000
    129     -10.3549      2.00000
    130     -10.2959      2.00000
    131     -10.2856      2.00000
    132     -10.2509      2.00000
    133     -10.2224      2.00000
    134     -10.2085      2.00000
    135     -10.1955      2.00000
    136     -10.1525      2.00000
    137     -10.1119      2.00000
    138     -10.0882      2.00000
    139     -10.0653      2.00000
    140     -10.0240      2.00000
    141     -10.0099      2.00000
    142      -9.9642      2.00000
    143      -9.9355      2.00000
    144      -9.8988      2.00000
    145      -9.8949      2.00000
    146      -9.8209      2.00000
    147      -9.8153      2.00000
    148      -9.7904      2.00000
    149      -9.7567      2.00000
    150      -9.7384      2.00000
    151      -9.6984      2.00000
    152      -9.6647      2.00000
    153      -9.6521      2.00000
    154      -9.5943      2.00000
    155      -9.5623      2.00000
    156      -9.5481      2.00000
    157      -9.4845      2.00000
    158      -9.4575      2.00000
    159      -9.4544      2.00000
    160      -9.4339      2.00000
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    162      -9.3410      2.00000
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    164      -9.3112      2.00000
    165      -9.2719      2.00000
    166      -9.2649      2.00000
    167      -9.2317      2.00000
    168      -9.2171      2.00000
    169      -9.2163      2.00000
    170      -9.1578      2.00000
    171      -9.1250      2.00000
    172      -9.1088      2.00000
    173      -9.0498      2.00000
    174      -9.0169      2.00000
    175      -9.0000      2.00000
    176      -8.9416      2.00000
    177      -8.9085      2.00000
    178      -8.8921      2.00000
    179      -8.8339      2.00000
    180      -8.8007      2.00000
    181      -8.7845      2.00000
    182      -8.7262      2.00000
    183      -8.6930      2.00000
    184      -8.6766      2.00000
    185      -8.6183      2.00000
    186      -8.5851      2.00000
    187      -8.5687      2.00000
    188      -8.5105      2.00000
    189      -8.4772      2.00000
    190      -8.4610      2.00000
    191      -8.4028      2.00000
    192      -8.3695      2.00000
    193      -8.3533      2.00000
    194      -8.2950      2.00000
    195      -8.2617      2.00000
    196      -8.2455      2.00000
    197      -8.1873      2.00000
    198      -8.1540      2.00000
    199      -8.1378      2.00000
    200      -8.0795      2.00000
    201      -8.0462      2.00000
    202      -8.0301      2.00000
    203      -7.9718      2.00000
    204      -7.9385      2.00000
    205      -7.9223      2.00000
    206      -7.8640      2.00000
    207      -7.8308      2.00000
    208      -7.8146      2.00000
    209      -7.7562      2.00000
    210      -7.7230      2.00000
    211      -7.7068      2.00000
    212      -7.6485      2.00000
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    214      -7.5991      2.00000
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    216      -7.5075      2.00000
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    218      -7.4329      2.00000
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    220      -7.3836      2.00000
    221      -7.3251      2.00000
    222      -7.2920      2.00000
    223      -7.2758      2.00000
    224      -7.2173      2.00000
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    227      -7.1095      2.00000
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    230      -7.0016      2.00000
    231      -6.9686      2.00000
    232      -6.9524      2.00000
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    236      -6.7860      2.00000
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    240      -6.6452      2.00000
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    244      -6.5210      2.00000
    245      -6.4624      2.00000
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    250      -6.3054      2.00000
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    256      -6.0896      2.00000
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    258      -5.9981      2.00000
    259      -5.9818      2.00000
    260      -5.9238      2.00000
    261      -5.8902      2.00000
    262      -5.8740      2.00000
    263      -5.8144      2.00000
    264      -5.7820      2.00000
    265      -5.7659      2.00000
    266      -5.7043      2.00000
    267      -5.6741      2.00000
    268      -5.6579      2.00000
    269      -5.5988      2.00000
    270      -5.5667      2.00000
    271      -5.5504      2.00000
    272      -5.4936      2.00000
    273      -5.4581      2.00000
    274      -5.4423      2.00000
    275      -5.3729      2.00000
    276      -5.3478      2.00000
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    278      -5.2572      2.00000
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    280      -5.2235      2.00000
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    282      -5.1330      2.00000
    283      -5.1183      2.00000
    284      -5.0550      2.00000
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    286      -5.0094      2.00000
    287      -4.9222      2.00000
    288      -4.9016      2.00000
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    290      -4.8064      2.00000
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    294      -4.6825      2.00000
    295      -4.6523      2.00000
    296      -4.5908      2.00000
    297      -4.5727      2.00000
    298      -4.5339      2.00000
    299      -4.4678      2.00000
    300      -4.4520      2.00000
    301      -4.3629      2.00000
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    303      -4.2649      2.00000
    304      -4.2567      2.00000
    305      -4.1512      2.00000
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    307      -4.0720      2.00000
    308      -3.9919      2.00000
    309      -3.9564      2.00000
    310      -3.9268      2.00000
    311      -3.8556      2.00000
    312      -3.7922      2.00000
    313      -3.7331      2.00000
    314      -3.5940      2.00000
    315      -3.4822      2.00000
    316      -3.4536      2.00000
    317      -3.4065      2.00000
    318      -3.4025      2.00000
    319      -3.3426      2.00000
    320      -3.3171      1.89326
    321      -3.2662      0.00000
    322      -3.1161      0.00000
    323      -2.7837      0.00000
    324      -2.6214      0.00000
    325      -2.5432      0.00000
    326      -2.4766      0.00000
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    333      -1.8552      0.00000
    334      -1.8069      0.00000
    335      -1.7494      0.00000
    336      -1.6907      0.00000
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    338      -1.5540      0.00000
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    346      -1.1806      0.00000
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    350      -1.0231      0.00000
    351      -0.9996      0.00000
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    354      -0.8020      0.00000
    355      -0.7930      0.00000
    356      -0.7260      0.00000
    357      -0.6941      0.00000
    358      -0.6805      0.00000
    359      -0.5852      0.00000
    360      -0.5776      0.00000
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    368      -0.2480      0.00000
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    372      -0.0342      0.00000
    373      -0.0302      0.00000
    374       0.0630      0.00000
    375       0.0756      0.00000
    376       0.1707      0.00000
    377       0.1786      0.00000
    378       0.1834      0.00000
    379       0.2272      0.00000
    380       0.2786      0.00000
    381       0.2911      0.00000
    382       0.3280      0.00000
    383       0.3863      0.00000
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    385       0.4941      0.00000
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    390       0.6455      0.00000
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    392       0.7096      0.00000
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    398       0.9654      0.00000
    399       1.0312      0.00000
    400       1.0330      0.00000
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    420       1.8122      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5555      2.00000
      2     -24.3906      2.00000
      3     -24.3705      2.00000
      4     -24.3475      2.00000
      5     -24.0171      2.00000
      6     -23.9443      2.00000
      7     -23.8452      2.00000
      8     -23.7398      2.00000
      9     -23.6160      2.00000
     10     -23.5124      2.00000
     11     -23.4066      2.00000
     12     -23.2972      2.00000
     13     -23.1884      2.00000
     14     -23.0813      2.00000
     15     -22.9734      2.00000
     16     -22.8653      2.00000
     17     -22.7575      2.00000
     18     -22.6498      2.00000
     19     -22.5420      2.00000
     20     -22.4342      2.00000
     21     -22.3265      2.00000
     22     -22.2188      2.00000
     23     -22.1111      2.00000
     24     -22.0034      2.00000
     25     -21.8956      2.00000
     26     -21.7879      2.00000
     27     -21.6802      2.00000
     28     -21.5724      2.00000
     29     -21.4647      2.00000
     30     -21.3569      2.00000
     31     -21.2491      2.00000
     32     -21.1413      2.00000
     33     -21.0335      2.00000
     34     -20.9257      2.00000
     35     -20.8179      2.00000
     36     -20.7101      2.00000
     37     -20.6022      2.00000
     38     -20.4944      2.00000
     39     -20.3865      2.00000
     40     -20.2787      2.00000
     41     -20.1708      2.00000
     42     -20.0630      2.00000
     43     -19.9551      2.00000
     44     -19.8472      2.00000
     45     -19.7394      2.00000
     46     -19.6315      2.00000
     47     -19.5236      2.00000
     48     -19.4158      2.00000
     49     -19.3081      2.00000
     50     -19.2000      2.00000
     51     -19.0917      2.00000
     52     -18.9850      2.00000
     53     -18.8777      2.00000
     54     -18.7662      2.00000
     55     -18.6593      2.00000
     56     -18.5611      2.00000
     57     -18.4452      2.00000
     58     -18.3141      2.00000
     59     -18.2491      2.00000
     60     -18.1800      2.00000
     61     -17.9154      2.00000
     62     -17.9016      2.00000
     63     -17.8773      2.00000
     64     -17.7768      2.00000
     65     -16.2517      2.00000
     66     -16.0858      2.00000
     67     -16.0638      2.00000
     68     -16.0410      2.00000
     69     -15.5643      2.00000
     70     -15.5327      2.00000
     71     -15.4230      2.00000
     72     -15.3318      2.00000
     73     -15.1589      2.00000
     74     -15.0691      2.00000
     75     -14.9632      2.00000
     76     -14.8567      2.00000
     77     -14.7399      2.00000
     78     -14.6348      2.00000
     79     -14.5274      2.00000
     80     -14.4192      2.00000
     81     -14.3106      2.00000
     82     -14.2032      2.00000
     83     -14.0954      2.00000
     84     -13.9875      2.00000
     85     -13.8798      2.00000
     86     -13.7721      2.00000
     87     -13.6643      2.00000
     88     -13.5566      2.00000
     89     -13.4489      2.00000
     90     -13.3412      2.00000
     91     -13.2334      2.00000
     92     -13.1257      2.00000
     93     -13.0179      2.00000
     94     -12.9102      2.00000
     95     -12.8024      2.00000
     96     -12.6946      2.00000
     97     -12.5868      2.00000
     98     -12.4790      2.00000
     99     -12.3712      2.00000
    100     -12.2634      2.00000
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    103     -11.9399      2.00000
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    106     -11.6163      2.00000
    107     -11.5085      2.00000
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    125     -10.5389      2.00000
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    128     -10.4304      2.00000
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    130     -10.3914      2.00000
    131     -10.3214      2.00000
    132     -10.3181      2.00000
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     10     -23.5271      2.00000
     11     -23.4212      2.00000
     12     -23.3119      2.00000
     13     -23.2032      2.00000
     14     -23.0959      2.00000
     15     -22.9881      2.00000
     16     -22.8800      2.00000
     17     -22.7722      2.00000
     18     -22.6645      2.00000
     19     -22.5567      2.00000
     20     -22.4489      2.00000
     21     -22.3412      2.00000
     22     -22.2335      2.00000
     23     -22.1258      2.00000
     24     -22.0180      2.00000
     25     -21.9103      2.00000
     26     -21.8026      2.00000
     27     -21.6949      2.00000
     28     -21.5871      2.00000
     29     -21.4794      2.00000
     30     -21.3716      2.00000
     31     -21.2638      2.00000
     32     -21.1560      2.00000
     33     -21.0482      2.00000
     34     -20.9404      2.00000
     35     -20.8326      2.00000
     36     -20.7248      2.00000
     37     -20.6169      2.00000
     38     -20.5091      2.00000
     39     -20.4012      2.00000
     40     -20.2934      2.00000
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     44     -19.8619      2.00000
     45     -19.7541      2.00000
     46     -19.6462      2.00000
     47     -19.5383      2.00000
     48     -19.4305      2.00000
     49     -19.3228      2.00000
     50     -19.2147      2.00000
     51     -19.1064      2.00000
     52     -18.9996      2.00000
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     54     -18.7811      2.00000
     55     -18.6744      2.00000
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     57     -18.4595      2.00000
     58     -18.3327      2.00000
     59     -18.2628      2.00000
     60     -18.1884      2.00000
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     63     -17.8735      2.00000
     64     -17.7818      2.00000
     65     -16.2875      2.00000
     66     -16.1242      2.00000
     67     -16.1001      2.00000
     68     -16.0759      2.00000
     69     -15.6022      2.00000
     70     -15.5692      2.00000
     71     -15.4603      2.00000
     72     -15.3684      2.00000
     73     -15.1960      2.00000
     74     -15.1059      2.00000
     75     -15.0001      2.00000
     76     -14.8935      2.00000
     77     -14.7767      2.00000
     78     -14.6715      2.00000
     79     -14.5642      2.00000
     80     -14.4560      2.00000
     81     -14.3474      2.00000
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     83     -14.1322      2.00000
     84     -14.0243      2.00000
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     86     -13.8089      2.00000
     87     -13.7011      2.00000
     88     -13.5934      2.00000
     89     -13.4857      2.00000
     90     -13.3779      2.00000
     91     -13.2702      2.00000
     92     -13.1625      2.00000
     93     -13.0547      2.00000
     94     -12.9470      2.00000
     95     -12.8392      2.00000
     96     -12.7314      2.00000
     97     -12.6236      2.00000
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     99     -12.4080      2.00000
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    105     -11.7610      2.00000
    106     -11.6531      2.00000
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    110     -11.2217      2.00000
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    113     -11.1041      2.00000
    114     -11.0376      2.00000
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    150      -9.7384      2.00000
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 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
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      9     -23.6160      2.00000
     10     -23.5124      2.00000
     11     -23.4066      2.00000
     12     -23.2972      2.00000
     13     -23.1884      2.00000
     14     -23.0813      2.00000
     15     -22.9734      2.00000
     16     -22.8653      2.00000
     17     -22.7575      2.00000
     18     -22.6498      2.00000
     19     -22.5420      2.00000
     20     -22.4342      2.00000
     21     -22.3265      2.00000
     22     -22.2188      2.00000
     23     -22.1111      2.00000
     24     -22.0034      2.00000
     25     -21.8956      2.00000
     26     -21.7879      2.00000
     27     -21.6802      2.00000
     28     -21.5724      2.00000
     29     -21.4647      2.00000
     30     -21.3569      2.00000
     31     -21.2491      2.00000
     32     -21.1413      2.00000
     33     -21.0335      2.00000
     34     -20.9257      2.00000
     35     -20.8179      2.00000
     36     -20.7101      2.00000
     37     -20.6022      2.00000
     38     -20.4944      2.00000
     39     -20.3865      2.00000
     40     -20.2787      2.00000
     41     -20.1708      2.00000
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    372      -0.0574      0.00000
    373      -0.0516      0.00000
    374      -0.0256      0.00000
    375       0.0562      0.00000
    376       0.0823      0.00000
    377       0.1640      0.00000
    378       0.1901      0.00000
    379       0.2718      0.00000
    380       0.2789      0.00000
    381       0.2980      0.00000
    382       0.3795      0.00000
    383       0.4058      0.00000
    384       0.4351      0.00000
    385       0.4873      0.00000
    386       0.5136      0.00000
    387       0.5951      0.00000
    388       0.6213      0.00000
    389       0.6476      0.00000
    390       0.7029      0.00000
    391       0.7292      0.00000
    392       0.7846      0.00000
    393       0.8106      0.00000
    394       0.8369      0.00000
    395       0.8844      0.00000
    396       0.9184      0.00000
    397       0.9447      0.00000
    398       1.0262      0.00000
    399       1.0525      0.00000
    400       1.1303      0.00000
    401       1.1340      0.00000
    402       1.1603      0.00000
    403       1.2418      0.00000
    404       1.2672      0.00000
    405       1.2682      0.00000
    406       1.3305      0.00000
    407       1.3497      0.00000
    408       1.3759      0.00000
    409       1.4017      0.00000
    410       1.4575      0.00000
    411       1.4837      0.00000
    412       1.4974      0.00000
    413       1.5653      0.00000
    414       1.5710      0.00000
    415       1.5915      0.00000
    416       1.6341      0.00000
    417       1.6734      0.00000
    418       1.6995      0.00000
    419       1.7223      0.00000
    420       1.7618      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -24.5555      2.00000
      2     -24.3910      2.00000
      3     -24.3700      2.00000
      4     -24.3476      2.00000
      5     -24.0171      2.00000
      6     -23.9444      2.00000
      7     -23.8452      2.00000
      8     -23.7398      2.00000
      9     -23.6160      2.00000
     10     -23.5124      2.00000
     11     -23.4066      2.00000
     12     -23.2972      2.00000
     13     -23.1884      2.00000
     14     -23.0813      2.00000
     15     -22.9734      2.00000
     16     -22.8653      2.00000
     17     -22.7575      2.00000
     18     -22.6498      2.00000
     19     -22.5420      2.00000
     20     -22.4342      2.00000
     21     -22.3265      2.00000
     22     -22.2188      2.00000
     23     -22.1111      2.00000
     24     -22.0034      2.00000
     25     -21.8956      2.00000
     26     -21.7879      2.00000
     27     -21.6802      2.00000
     28     -21.5724      2.00000
     29     -21.4647      2.00000
     30     -21.3569      2.00000
     31     -21.2491      2.00000
     32     -21.1413      2.00000
     33     -21.0335      2.00000
     34     -20.9257      2.00000
     35     -20.8179      2.00000
     36     -20.7101      2.00000
     37     -20.6022      2.00000
     38     -20.4944      2.00000
     39     -20.3865      2.00000
     40     -20.2787      2.00000
     41     -20.1708      2.00000
     42     -20.0630      2.00000
     43     -19.9551      2.00000
     44     -19.8472      2.00000
     45     -19.7394      2.00000
     46     -19.6315      2.00000
     47     -19.5236      2.00000
     48     -19.4158      2.00000
     49     -19.3081      2.00000
     50     -19.2000      2.00000
     51     -19.0917      2.00000
     52     -18.9850      2.00000
     53     -18.8777      2.00000
     54     -18.7662      2.00000
     55     -18.6593      2.00000
     56     -18.5611      2.00000
     57     -18.4452      2.00000
     58     -18.3141      2.00000
     59     -18.2491      2.00000
     60     -18.1800      2.00000
     61     -17.9150      2.00000
     62     -17.9022      2.00000
     63     -17.8772      2.00000
     64     -17.7767      2.00000
     65     -16.2519      2.00000
     66     -16.0873      2.00000
     67     -16.0623      2.00000
     68     -16.0408      2.00000
     69     -15.5645      2.00000
     70     -15.5329      2.00000
     71     -15.4227      2.00000
     72     -15.3317      2.00000
     73     -15.1590      2.00000
     74     -15.0691      2.00000
     75     -14.9632      2.00000
     76     -14.8567      2.00000
     77     -14.7400      2.00000
     78     -14.6348      2.00000
     79     -14.5274      2.00000
     80     -14.4192      2.00000
     81     -14.3106      2.00000
     82     -14.2032      2.00000
     83     -14.0954      2.00000
     84     -13.9876      2.00000
     85     -13.8798      2.00000
     86     -13.7721      2.00000
     87     -13.6643      2.00000
     88     -13.5566      2.00000
     89     -13.4489      2.00000
     90     -13.3412      2.00000
     91     -13.2334      2.00000
     92     -13.1257      2.00000
     93     -13.0179      2.00000
     94     -12.9102      2.00000
     95     -12.8024      2.00000
     96     -12.6946      2.00000
     97     -12.5868      2.00000
     98     -12.4790      2.00000
     99     -12.3712      2.00000
    100     -12.2634      2.00000
    101     -12.1556      2.00000
    102     -12.0477      2.00000
    103     -11.9399      2.00000
    104     -11.8320      2.00000
    105     -11.7242      2.00000
    106     -11.6164      2.00000
    107     -11.5085      2.00000
    108     -11.4006      2.00000
    109     -11.2928      2.00000
    110     -11.1849      2.00000
    111     -11.1386      2.00000
    112     -11.0902      2.00000
    113     -11.0769      2.00000
    114     -11.0348      2.00000
    115     -10.9991      2.00000
    116     -10.9692      2.00000
    117     -10.9310      2.00000
    118     -10.8615      2.00000
    119     -10.8577      2.00000
    120     -10.7531      2.00000
    121     -10.7281      2.00000
    122     -10.6530      2.00000
    123     -10.6451      2.00000
    124     -10.5389      2.00000
    125     -10.5219      2.00000
    126     -10.5008      2.00000
    127     -10.4380      2.00000
    128     -10.4304      2.00000
    129     -10.3986      2.00000
    130     -10.3562      2.00000
    131     -10.3181      2.00000
    132     -10.3093      2.00000
    133     -10.2958      2.00000
    134     -10.2569      2.00000
    135     -10.2141      2.00000
    136     -10.2052      2.00000
    137     -10.1850      2.00000
    138     -10.1158      2.00000
    139     -10.0970      2.00000
    140     -10.0761      2.00000
    141     -10.0349      2.00000
    142      -9.9943      2.00000
    143      -9.9872      2.00000
    144      -9.9352      2.00000
    145      -9.9034      2.00000
    146      -9.8664      2.00000
    147      -9.8581      2.00000
    148      -9.8160      2.00000
    149      -9.7843      2.00000
    150      -9.7714      2.00000
    151      -9.7539      2.00000
    152      -9.7050      2.00000
    153      -9.7023      2.00000
    154      -9.6655      2.00000
    155      -9.6352      2.00000
    156      -9.5959      2.00000
    157      -9.5565      2.00000
    158      -9.5271      2.00000
    159      -9.4857      2.00000
    160      -9.4433      2.00000
    161      -9.4200      2.00000
    162      -9.4166      2.00000
    163      -9.3767      2.00000
    164      -9.3330      2.00000
    165      -9.3083      2.00000
    166      -9.2708      2.00000
    167      -9.2687      2.00000
    168      -9.2401      2.00000
    169      -9.2260      2.00000
    170      -9.1995      2.00000
    171      -9.1840      2.00000
    172      -9.1608      2.00000
    173      -9.1179      2.00000
    174      -9.0916      2.00000
    175      -9.0527      2.00000
    176      -9.0094      2.00000
    177      -8.9836      2.00000
    178      -8.9448      2.00000
    179      -8.9015      2.00000
    180      -8.8757      2.00000
    181      -8.8371      2.00000
    182      -8.7939      2.00000
    183      -8.7679      2.00000
    184      -8.7293      2.00000
    185      -8.6860      2.00000
    186      -8.6601      2.00000
    187      -8.6215      2.00000
    188      -8.5781      2.00000
    189      -8.5523      2.00000
    190      -8.5137      2.00000
    191      -8.4704      2.00000
    192      -8.4445      2.00000
    193      -8.4060      2.00000
    194      -8.3626      2.00000
    195      -8.3367      2.00000
    196      -8.2983      2.00000
    197      -8.2549      2.00000
    198      -8.2290      2.00000
    199      -8.1905      2.00000
    200      -8.1471      2.00000
    201      -8.1212      2.00000
    202      -8.0828      2.00000
    203      -8.0394      2.00000
    204      -8.0135      2.00000
    205      -7.9750      2.00000
    206      -7.9317      2.00000
    207      -7.9057      2.00000
    208      -7.8673      2.00000
    209      -7.8239      2.00000
    210      -7.7980      2.00000
    211      -7.7595      2.00000
    212      -7.7162      2.00000
    213      -7.6902      2.00000
    214      -7.6517      2.00000
    215      -7.6084      2.00000
    216      -7.5825      2.00000
    217      -7.5439      2.00000
    218      -7.5007      2.00000
    219      -7.4747      2.00000
    220      -7.4361      2.00000
    221      -7.3929      2.00000
    222      -7.3669      2.00000
    223      -7.3283      2.00000
    224      -7.2851      2.00000
    225      -7.2591      2.00000
    226      -7.2205      2.00000
    227      -7.1773      2.00000
    228      -7.1513      2.00000
    229      -7.1127      2.00000
    230      -7.0695      2.00000
    231      -7.0435      2.00000
    232      -7.0049      2.00000
    233      -6.9617      2.00000
    234      -6.9357      2.00000
    235      -6.8971      2.00000
    236      -6.8539      2.00000
    237      -6.8279      2.00000
    238      -6.7892      2.00000
    239      -6.7461      2.00000
    240      -6.7200      2.00000
    241      -6.6814      2.00000
    242      -6.6382      2.00000
    243      -6.6122      2.00000
    244      -6.5735      2.00000
    245      -6.5304      2.00000
    246      -6.5043      2.00000
    247      -6.4657      2.00000
    248      -6.4225      2.00000
    249      -6.3965      2.00000
    250      -6.3579      2.00000
    251      -6.3147      2.00000
    252      -6.2887      2.00000
    253      -6.2500      2.00000
    254      -6.2068      2.00000
    255      -6.1808      2.00000
    256      -6.1419      2.00000
    257      -6.0990      2.00000
    258      -6.0728      2.00000
    259      -6.0341      2.00000
    260      -5.9911      2.00000
    261      -5.9650      2.00000
    262      -5.9268      2.00000
    263      -5.8833      2.00000
    264      -5.8574      2.00000
    265      -5.8182      2.00000
    266      -5.7753      2.00000
    267      -5.7490      2.00000
    268      -5.7090      2.00000
    269      -5.6672      2.00000
    270      -5.6401      2.00000
    271      -5.6024      2.00000
    272      -5.5597      2.00000
    273      -5.5325      2.00000
    274      -5.4964      2.00000
    275      -5.4517      2.00000
    276      -5.4261      2.00000
    277      -5.3813      2.00000
    278      -5.3424      2.00000
    279      -5.3123      2.00000
    280      -5.2696      2.00000
    281      -5.2340      2.00000
    282      -5.1973      2.00000
    283      -5.1673      2.00000
    284      -5.1273      2.00000
    285      -5.0915      2.00000
    286      -5.0596      2.00000
    287      -5.0175      2.00000
    288      -4.9878      2.00000
    289      -4.9286      2.00000
    290      -4.9037      2.00000
    291      -4.8420      2.00000
    292      -4.8180      2.00000
    293      -4.7933      2.00000
    294      -4.7229      2.00000
    295      -4.6956      2.00000
    296      -4.6694      2.00000
    297      -4.6059      2.00000
    298      -4.5774      2.00000
    299      -4.5512      2.00000
    300      -4.4944      2.00000
    301      -4.4558      2.00000
    302      -4.4369      2.00000
    303      -4.3624      2.00000
    304      -4.3365      2.00000
    305      -4.2218      2.00000
    306      -4.1996      2.00000
    307      -4.1145      2.00000
    308      -4.0545      2.00000
    309      -4.0315      2.00000
    310      -3.9804      2.00000
    311      -3.8949      2.00000
    312      -3.8561      2.00000
    313      -3.7827      2.00000
    314      -3.6057      2.00000
    315      -3.5266      2.00000
    316      -3.4675      2.00000
    317      -3.4419      2.00000
    318      -3.4338      2.00000
    319      -3.3774      2.00000
    320      -3.3646      2.08609
    321      -3.3159      1.63928
    322      -3.1912      0.00000
    323      -2.9391      0.00000
    324      -2.8370      0.00000
    325      -2.6952      0.00000
    326      -2.6038      0.00000
    327      -2.4780      0.00000
    328      -2.4039      0.00000
    329      -2.3382      0.00000
    330      -2.2456      0.00000
    331      -2.1645      0.00000
    332      -2.0815      0.00000
    333      -1.9912      0.00000
    334      -1.9628      0.00000
    335      -1.8417      0.00000
    336      -1.8020      0.00000
    337      -1.7112      0.00000
    338      -1.6743      0.00000
    339      -1.5957      0.00000
    340      -1.5573      0.00000
    341      -1.4639      0.00000
    342      -1.4361      0.00000
    343      -1.3387      0.00000
    344      -1.3212      0.00000
    345      -1.2920      0.00000
    346      -1.2087      0.00000
    347      -1.1873      0.00000
    348      -1.1154      0.00000
    349      -1.0856      0.00000
    350      -1.0689      0.00000
    351      -0.9820      0.00000
    352      -0.9650      0.00000
    353      -0.8695      0.00000
    354      -0.8445      0.00000
    355      -0.7590      0.00000
    356      -0.7320      0.00000
    357      -0.6515      0.00000
    358      -0.6319      0.00000
    359      -0.6245      0.00000
    360      -0.5426      0.00000
    361      -0.5149      0.00000
    362      -0.4348      0.00000
    363      -0.4222      0.00000
    364      -0.4038      0.00000
    365      -0.3246      0.00000
    366      -0.2956      0.00000
    367      -0.2169      0.00000
    368      -0.1878      0.00000
    369      -0.1090      0.00000
    370      -0.0798      0.00000
    371      -0.0643      0.00000
    372      -0.0010      0.00000
    373       0.0285      0.00000
    374       0.1068      0.00000
    375       0.1363      0.00000
    376       0.1547      0.00000
    377       0.2146      0.00000
    378       0.2441      0.00000
    379       0.2699      0.00000
    380       0.3224      0.00000
    381       0.3519      0.00000
    382       0.4302      0.00000
    383       0.4596      0.00000
    384       0.4623      0.00000
    385       0.5380      0.00000
    386       0.5675      0.00000
    387       0.5826      0.00000
    388       0.6458      0.00000
    389       0.6753      0.00000
    390       0.7210      0.00000
    391       0.7536      0.00000
    392       0.7831      0.00000
    393       0.8614      0.00000
    394       0.8908      0.00000
    395       0.8954      0.00000
    396       0.9692      0.00000
    397       0.9759      0.00000
    398       0.9987      0.00000
    399       1.0770      0.00000
    400       1.1064      0.00000
    401       1.1413      0.00000
    402       1.1849      0.00000
    403       1.2142      0.00000
    404       1.2391      0.00000
    405       1.2927      0.00000
    406       1.3220      0.00000
    407       1.4005      0.00000
    408       1.4299      0.00000
    409       1.5048      0.00000
    410       1.5083      0.00000
    411       1.5377      0.00000
    412       1.6162      0.00000
    413       1.6428      0.00000
    414       1.6455      0.00000
    415       1.7240      0.00000
    416       1.7408      0.00000
    417       1.7533      0.00000
    418       1.8319      0.00000
    419       1.8612      0.00000
    420       1.8838      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
 10.441  13.890   0.002  -0.002   0.000  -0.008   0.012  -0.000
 13.890  18.478   0.002  -0.003   0.000  -0.010   0.016   0.000
  0.002   0.002  -4.529   0.012   0.000   8.856  -0.019  -0.000
 -0.002  -0.003   0.012  -4.552  -0.000  -0.019   8.892   0.000
  0.000   0.000   0.000  -0.000  -4.524  -0.000   0.000   8.849
 -0.008  -0.010   8.856  -0.019  -0.000 -19.465   0.028   0.000
  0.012   0.016  -0.019   8.892   0.000   0.028 -19.520  -0.000
 -0.000   0.000  -0.000   0.000   8.849   0.000  -0.000 -19.454
 total augmentation occupancy for first ion, spin component:           1
  8.609  -3.869   0.499  -1.080   0.000   0.091  -0.202   0.000
 -3.869   1.859  -0.317   0.664   0.000  -0.055   0.122   0.000
  0.499  -0.317   1.405  -0.416   0.000   0.101  -0.064   0.000
 -1.080   0.664  -0.416   2.127   0.000  -0.065   0.218   0.000
  0.000   0.000   0.000   0.000   1.209   0.000   0.000   0.073
  0.091  -0.055   0.101  -0.065   0.000   0.009  -0.009   0.000
 -0.202   0.122  -0.064   0.218   0.000  -0.009   0.026   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time      8.4185: real time      8.4777
    FORLOC:  cpu time      0.8304: real time      0.8351
    FORNL :  cpu time    122.1052: real time    123.0995
    STRESS:  cpu time    586.5781: real time    591.5772
    FORCOR:  cpu time      1.5999: real time      1.6084
    FORHAR:  cpu time      1.0887: real time      1.0951
    MIXING:  cpu time      0.1597: real time      0.1606
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -12.83773

 E6    (eV) :    -9.6087
 E8    (eV) :    -3.2290
 % E8        : 25.15
    FORVDW:  cpu time      3.8404: real time      3.8611

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   418.80964   418.80964   418.80964
  Ewald  ************************************     0.00000 -7108.87957     0.00000
  Hartree************************************     0.00000 -2015.32884    -0.00000
  E(xc)   -2506.12596 -2489.21251 -2427.15488    -0.00000   -34.66718    -0.00000
  Local  ************************************     0.00000  8303.90907     0.00000
  n-local  -889.95950  -946.79001 -1176.79862     0.10589   128.08925     0.02720
  augment    37.34182    36.86956    34.64093    -0.00000     1.23018    -0.00000
  Kinetic 11202.91639 10876.50926  9578.89260    -0.41794   723.04997    -0.14147
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -16.39474   -15.71479   -14.12534     0.00000    -0.62580    -0.00000
  -------------------------------------------------------------------------------------
  Total       2.24880     4.70496     7.92715     0.00000    -3.22292     0.00000
  in kB       0.82745     1.73120     2.91682     0.00000    -1.18588     0.00000
  external pressure =        1.83 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     4354.30
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-46.423520427104.006937861     0.000000000  0.000000000  0.009614743

  length of vectors
     4.018630062 10.417847981113.897262356     0.248841019  0.105117000  0.009614743


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.246E-15 0.375E+02 -.223E+04   -.423E-14 -.401E+02 0.223E+04   0.846E-19 0.215E+01 -.362E+01   -.288E-14 0.103E-01 0.414E+00
   0.408E-13 0.545E+02 0.230E+03   0.425E-14 -.571E+02 -.225E+03   0.784E-20 0.267E+01 -.594E+01   -.116E-13 -.122E-04 0.112E+01
   -.293E-14 0.545E+02 0.439E+03   0.297E-14 -.571E+02 -.434E+03   -.112E-19 0.267E+01 -.594E+01   -.114E-13 -.183E-04 0.112E+01
   0.333E-13 0.545E+02 0.369E+03   0.345E-14 -.571E+02 -.364E+03   -.119E-21 0.267E+01 -.594E+01   -.114E-13 -.876E-05 0.112E+01
   -.245E-14 0.545E+02 0.579E+03   -.607E-15 -.571E+02 -.574E+03   0.555E-20 0.267E+01 -.594E+01   0.224E-13 -.181E-04 0.112E+01
   0.499E-13 0.545E+02 0.509E+03   -.531E-14 -.571E+02 -.504E+03   -.510E-20 0.267E+01 -.594E+01   0.122E-13 0.165E-04 0.112E+01
   0.278E-14 0.545E+02 0.718E+03   0.317E-14 -.571E+02 -.713E+03   -.953E-20 0.267E+01 -.594E+01   -.963E-14 0.110E-04 0.112E+01
   -.230E-14 0.549E+02 -.165E+04   0.490E-14 -.574E+02 0.166E+04   -.535E-20 0.267E+01 -.594E+01   -.165E-13 -.396E-02 0.112E+01
   0.384E-13 0.558E+02 -.186E+04   0.258E-14 -.584E+02 0.187E+04   0.843E-20 0.263E+01 -.587E+01   -.234E-13 -.907E-02 0.110E+01
   0.425E-14 0.545E+02 -.677E+03   0.301E-14 -.571E+02 0.682E+03   -.261E-20 0.267E+01 -.594E+01   -.879E-15 0.101E-04 0.113E+01
   0.501E-13 0.545E+02 0.648E+03   0.236E-14 -.571E+02 -.643E+03   0.119E-19 0.267E+01 -.594E+01   0.535E-14 -.254E-04 0.112E+01
   0.147E-14 0.545E+02 0.858E+03   -.242E-16 -.571E+02 -.853E+03   -.797E-20 0.267E+01 -.594E+01   -.797E-15 -.131E-04 0.112E+01
   0.371E-13 0.545E+02 0.788E+03   -.597E-15 -.571E+02 -.783E+03   -.835E-20 0.267E+01 -.594E+01   -.415E-13 0.719E-05 0.112E+01
   0.683E-14 0.546E+02 0.997E+03   -.181E-15 -.571E+02 -.992E+03   0.881E-20 0.267E+01 -.594E+01   0.195E-13 0.727E-04 0.112E+01
   0.528E-13 0.545E+02 -.131E+04   0.270E-14 -.571E+02 0.131E+04   -.556E-20 0.267E+01 -.594E+01   -.218E-13 0.203E-03 0.112E+01
   0.388E-13 0.545E+02 0.927E+03   0.295E-14 -.571E+02 -.922E+03   0.107E-19 0.267E+01 -.594E+01   -.335E-14 0.275E-05 0.112E+01
   -.104E-15 0.545E+02 0.114E+04   0.342E-14 -.571E+02 -.113E+04   -.858E-20 0.267E+01 -.594E+01   -.269E-13 -.196E-03 0.112E+01
   0.195E-14 0.537E+02 -.179E+04   0.328E-15 -.563E+02 0.180E+04   -.633E-20 0.267E+01 -.595E+01   -.341E-14 0.986E-02 0.112E+01
   0.445E-13 0.544E+02 -.172E+04   0.226E-14 -.570E+02 0.173E+04   -.553E-20 0.267E+01 -.594E+01   -.239E-13 0.135E-02 0.113E+01
   -.228E-14 0.545E+02 -.151E+04   0.874E-16 -.570E+02 0.152E+04   -.130E-19 0.267E+01 -.594E+01   -.188E-13 0.993E-03 0.112E+01
   -.186E-14 0.545E+02 0.300E+03   -.162E-15 -.571E+02 -.295E+03   0.914E-20 0.267E+01 -.594E+01   -.173E-14 0.265E-04 0.112E+01
   0.424E-13 0.545E+02 0.902E+02   -.248E-14 -.571E+02 -.853E+02   0.172E-20 0.267E+01 -.594E+01   0.209E-14 -.497E-05 0.112E+01
   0.490E-13 0.545E+02 -.747E+03   0.892E-15 -.571E+02 0.752E+03   0.122E-19 0.267E+01 -.594E+01   -.174E-13 0.122E-05 0.113E+01
   0.517E-14 0.545E+02 -.538E+03   0.104E-14 -.571E+02 0.543E+03   0.105E-19 0.267E+01 -.594E+01   0.400E-14 -.164E-04 0.113E+01
   -.743E-15 0.545E+02 -.124E+04   -.357E-14 -.571E+02 0.124E+04   0.107E-19 0.267E+01 -.594E+01   -.286E-13 0.172E-04 0.112E+01
   0.314E-13 0.546E+02 -.144E+04   -.501E-14 -.571E+02 0.145E+04   -.617E-20 0.267E+01 -.594E+01   -.229E-13 -.503E-03 0.112E+01
   0.399E-13 0.545E+02 -.607E+03   0.337E-14 -.571E+02 0.612E+03   0.238E-20 0.267E+01 -.594E+01   -.229E-13 0.325E-05 0.113E+01
   0.710E-15 0.545E+02 -.398E+03   0.196E-14 -.571E+02 0.403E+03   -.813E-20 0.267E+01 -.594E+01   0.175E-13 -.113E-04 0.113E+01
   0.378E-13 0.545E+02 -.468E+03   0.153E-14 -.571E+02 0.473E+03   0.352E-20 0.267E+01 -.594E+01   -.994E-14 -.153E-04 0.113E+01
   0.693E-16 0.545E+02 -.259E+03   -.992E-15 -.571E+02 0.264E+03   0.452E-21 0.267E+01 -.594E+01   0.130E-13 0.128E-04 0.112E+01
   0.409E-13 0.491E+02 -.200E+04   0.243E-14 -.517E+02 0.201E+04   -.210E-19 0.265E+01 -.588E+01   -.602E-13 0.497E-01 0.110E+01
   0.475E-13 0.545E+02 -.328E+03   0.700E-15 -.571E+02 0.333E+03   -.461E-20 0.267E+01 -.594E+01   0.938E-15 0.142E-05 0.112E+01
   0.429E-14 0.546E+02 -.137E+04   0.252E-14 -.571E+02 0.138E+04   -.744E-20 0.267E+01 -.594E+01   -.346E-13 -.177E-03 0.112E+01
   0.380E-13 0.545E+02 -.158E+04   0.302E-15 -.571E+02 0.159E+04   0.124E-19 0.266E+01 -.594E+01   -.312E-13 0.700E-03 0.112E+01
   0.418E-13 0.545E+02 -.189E+03   0.585E-15 -.571E+02 0.194E+03   -.111E-19 0.267E+01 -.594E+01   -.791E-14 -.176E-04 0.112E+01
   0.448E-14 0.545E+02 0.205E+02   -.895E-15 -.571E+02 -.155E+02   -.387E-20 0.267E+01 -.594E+01   0.253E-14 0.107E-04 0.112E+01
   0.426E-13 0.545E+02 -.493E+02   -.926E-15 -.571E+02 0.542E+02   0.281E-20 0.267E+01 -.594E+01   -.508E-14 -.253E-05 0.112E+01
   0.183E-15 0.545E+02 0.160E+03   -.663E-15 -.571E+02 -.155E+03   0.440E-20 0.267E+01 -.594E+01   0.129E-14 -.364E-04 0.112E+01
   0.546E-15 0.545E+02 -.817E+03   -.318E-14 -.571E+02 0.822E+03   -.244E-21 0.267E+01 -.594E+01   -.104E-13 0.130E-04 0.113E+01
   0.451E-13 0.545E+02 -.103E+04   -.521E-14 -.571E+02 0.103E+04   0.772E-20 0.267E+01 -.594E+01   -.405E-13 0.160E-04 0.113E+01
   0.277E-14 0.545E+02 -.119E+03   -.324E-14 -.571E+02 0.124E+03   -.852E-20 0.267E+01 -.594E+01   -.278E-14 -.174E-04 0.112E+01
   0.397E-13 0.545E+02 0.107E+04   0.573E-16 -.571E+02 -.106E+04   -.134E-19 0.267E+01 -.594E+01   -.639E-13 -.425E-04 0.112E+01
   0.528E-13 0.545E+02 -.886E+03   0.276E-14 -.571E+02 0.891E+03   0.171E-20 0.267E+01 -.594E+01   -.215E-13 -.306E-04 0.113E+01
   0.346E-13 0.533E+02 0.163E+04   -.257E-14 -.558E+02 -.162E+04   -.849E-20 0.266E+01 -.591E+01   0.319E-13 -.117E-01 0.113E+01
   -.860E-15 0.422E+02 0.184E+04   -.306E-14 -.448E+02 -.183E+04   0.741E-19 0.262E+01 -.553E+01   -.154E-13 -.739E-01 0.977E+00
   -.176E-14 0.546E+02 0.128E+04   0.203E-14 -.571E+02 -.127E+04   -.797E-20 0.267E+01 -.594E+01   0.319E-13 0.335E-03 0.112E+01
   0.332E-13 0.560E+02 0.176E+04   0.492E-15 -.585E+02 -.175E+04   -.796E-21 0.269E+01 -.597E+01   0.137E-13 -.835E-02 0.104E+01
   0.301E-15 0.785E+02 0.196E+04   0.550E-14 -.807E+02 -.195E+04   -.258E-18 0.214E+01 -.587E+01   0.314E-13 -.243E+00 0.578E+00
   0.602E-16 0.575E+02 0.170E+04   0.268E-14 -.601E+02 -.169E+04   0.230E-20 0.270E+01 -.596E+01   0.107E-13 -.265E-02 0.111E+01
   0.297E-14 0.539E+02 -.206E+04   0.218E-14 -.565E+02 0.207E+04   0.215E-19 0.267E+01 -.597E+01   -.128E-14 0.163E-01 0.979E+00
   0.472E-13 0.243E+02 -.225E+04   -.538E-14 -.270E+02 0.225E+04   -.275E-19 0.215E+01 -.359E+01   -.310E-13 0.440E-02 0.605E-02
   0.287E-13 0.551E+02 0.149E+04   0.349E-17 -.577E+02 -.148E+04   -.909E-20 0.267E+01 -.595E+01   -.244E-13 0.408E-02 0.112E+01
   0.393E-13 0.626E+02 0.192E+04   0.438E-14 -.648E+02 -.191E+04   0.694E-19 0.221E+01 -.558E+01   0.123E-13 -.205E+00 0.830E+00
   0.550E-13 0.546E+02 -.117E+04   0.341E-15 -.571E+02 0.117E+04   0.515E-20 0.267E+01 -.594E+01   -.205E-13 -.719E-04 0.112E+01
   -.163E-14 0.561E+02 -.194E+04   -.728E-16 -.586E+02 0.194E+04   0.132E-20 0.266E+01 -.588E+01   -.130E-13 -.308E-01 0.113E+01
   0.176E-14 0.540E+02 0.155E+04   0.322E-14 -.565E+02 -.155E+04   0.129E-19 0.266E+01 -.594E+01   0.178E-13 -.471E-02 0.112E+01
   0.386E-13 0.544E+02 0.135E+04   -.212E-14 -.569E+02 -.134E+04   0.690E-20 0.266E+01 -.594E+01   0.436E-14 -.149E-02 0.112E+01
   0.102E-14 0.888E+02 -.225E+04   -.595E-14 -.909E+02 0.225E+04   0.831E-19 0.124E+01 -.302E+01   -.202E-13 -.722E-02 -.500E+00
   0.436E-13 0.770E+02 -.215E+04   -.532E-14 -.789E+02 0.215E+04   0.162E-18 0.194E+01 -.435E+01   -.251E-13 -.789E-01 0.831E+00
   0.405E-13 0.330E+02 0.199E+04   0.445E-14 -.359E+02 -.198E+04   0.243E-20 0.243E+01 -.550E+01   0.257E-13 -.124E+00 0.186E+00
   -.137E-14 0.545E+02 -.956E+03   0.165E-14 -.571E+02 0.961E+03   0.637E-20 0.267E+01 -.594E+01   -.713E-13 -.283E-04 0.113E+01
   -.705E-15 0.545E+02 -.110E+04   0.577E-15 -.571E+02 0.110E+04   0.107E-19 0.267E+01 -.594E+01   -.336E-13 0.174E-04 0.112E+01
   0.436E-13 0.546E+02 0.121E+04   -.644E-15 -.571E+02 -.120E+04   -.104E-19 0.267E+01 -.594E+01   -.134E-13 0.325E-03 0.112E+01
   0.451E-14 0.546E+02 0.142E+04   -.546E-14 -.571E+02 -.141E+04   0.421E-20 0.267E+01 -.594E+01   0.109E-14 0.201E-03 0.113E+01
   0.122E-14 0.133E+02 -.117E+03   -.105E-14 -.157E+02 0.122E+03   0.541E-21 0.246E+01 -.550E+01   0.406E-14 0.156E-04 0.281E+00
   -.202E-15 0.133E+02 -.152E+03   -.155E-14 -.157E+02 0.157E+03   -.781E-21 0.246E+01 -.550E+01   -.197E-14 -.295E-05 0.281E+00
   0.502E-14 0.133E+02 -.645E+02   -.842E-15 -.157E+02 0.696E+02   -.709E-21 0.246E+01 -.550E+01   -.192E-14 -.133E-04 0.281E+00
   0.509E-15 0.133E+02 -.121E+02   -.145E-14 -.157E+02 0.173E+02   -.498E-21 0.246E+01 -.550E+01   -.286E-14 0.143E-04 0.281E+00
   0.850E-14 0.133E+02 -.204E+03   0.602E-15 -.157E+02 0.209E+03   0.571E-21 0.246E+01 -.550E+01   -.310E-14 -.275E-05 0.281E+00
   -.104E-14 0.173E+02 0.475E+03   0.289E-14 -.197E+02 -.470E+03   0.488E-20 0.246E+01 -.550E+01   0.264E-14 -.302E-01 0.229E+00
   0.864E-14 0.133E+02 -.239E+03   0.261E-14 -.157E+02 0.244E+03   -.411E-21 0.246E+01 -.550E+01   -.598E-14 -.814E-05 0.281E+00
   0.424E-14 0.133E+02 -.413E+03   -.767E-15 -.157E+02 0.418E+03   0.472E-22 0.246E+01 -.550E+01   -.354E-14 0.849E-04 0.280E+00
   0.683E-14 0.133E+02 -.296E+02   -.739E-15 -.157E+02 0.347E+02   -.332E-21 0.246E+01 -.550E+01   -.621E-14 0.117E-04 0.281E+00
   0.266E-15 0.133E+02 -.187E+03   0.214E-14 -.157E+02 0.192E+03   0.883E-22 0.246E+01 -.550E+01   -.382E-14 0.320E-05 0.281E+00
   0.982E-15 0.133E+02 -.361E+03   -.431E-15 -.157E+02 0.366E+03   0.481E-21 0.246E+01 -.550E+01   -.368E-14 -.989E-04 0.281E+00
   -.871E-15 0.982E+01 -.576E+03   0.594E-15 -.120E+02 0.581E+03   0.755E-19 0.243E+01 -.541E+01   -.245E-14 0.306E-01 -.362E-01
   0.645E-15 0.133E+02 -.470E+02   0.392E-15 -.157E+02 0.521E+02   0.999E-22 0.246E+01 -.550E+01   -.424E-14 -.788E-05 0.281E+00
   0.179E-14 0.139E+02 -.531E+03   -.479E-15 -.163E+02 0.536E+03   0.119E-20 0.246E+01 -.549E+01   -.557E-15 -.778E-02 0.223E+00
   0.762E-14 0.109E+02 0.485E+03   -.154E-14 -.133E+02 -.480E+03   -.831E-21 0.247E+01 -.551E+01   0.971E-15 -.242E-01 0.155E+00
   0.402E-14 0.133E+02 -.993E+02   -.119E-14 -.157E+02 0.104E+03   0.485E-21 0.246E+01 -.550E+01   0.180E-14 -.538E-05 0.281E+00
   -.928E-15 0.133E+02 -.291E+03   0.463E-15 -.157E+02 0.296E+03   -.322E-21 0.246E+01 -.550E+01   -.500E-14 0.679E-05 0.281E+00
   0.483E-14 0.133E+02 -.343E+03   0.414E-16 -.157E+02 0.349E+03   0.256E-22 0.246E+01 -.550E+01   -.306E-14 0.886E-04 0.281E+00
   -.317E-15 0.270E+02 -.564E+03   0.700E-15 -.292E+02 0.569E+03   0.830E-19 0.242E+01 -.535E+01   -.330E-14 0.128E-01 -.280E+00
   0.487E-15 0.133E+02 -.819E+02   -.202E-15 -.157E+02 0.870E+02   0.359E-21 0.246E+01 -.550E+01   0.325E-14 -.191E-04 0.281E+00
   0.102E-13 0.851E+01 -.575E+03   0.179E-14 -.107E+02 0.580E+03   -.158E-19 0.246E+01 -.538E+01   -.532E-14 0.125E-01 -.148E+00
   0.424E-14 0.133E+02 -.169E+03   -.732E-15 -.157E+02 0.174E+03   0.762E-21 0.246E+01 -.550E+01   -.653E-14 -.970E-05 0.281E+00
   0.511E-14 0.133E+02 -.134E+03   0.138E-14 -.157E+02 0.139E+03   -.366E-21 0.246E+01 -.550E+01   -.422E-14 0.246E-05 0.281E+00
   0.511E-14 0.133E+02 -.378E+03   0.136E-15 -.157E+02 0.384E+03   -.280E-21 0.246E+01 -.550E+01   -.166E-14 -.164E-03 0.281E+00
   0.115E-15 0.133E+02 -.326E+03   -.858E-15 -.157E+02 0.331E+03   0.512E-21 0.246E+01 -.550E+01   -.146E-14 0.787E-05 0.281E+00
   0.668E-14 0.136E+02 0.461E+03   -.335E-15 -.160E+02 -.456E+03   -.984E-21 0.246E+01 -.550E+01   0.173E-14 -.328E-01 0.269E+00
   -.243E-15 0.133E+02 0.227E+02   -.412E-15 -.157E+02 -.176E+02   0.408E-21 0.246E+01 -.550E+01   0.351E-14 -.108E-04 0.281E+00
   0.247E-15 0.130E+02 -.465E+03   -.345E-15 -.154E+02 0.470E+03   0.202E-21 0.246E+01 -.550E+01   0.271E-15 0.338E-02 0.277E+00
   0.118E-14 0.133E+02 -.256E+03   -.553E-15 -.157E+02 0.261E+03   -.243E-21 0.246E+01 -.550E+01   -.145E-13 -.306E-05 0.281E+00
   0.300E-15 0.133E+02 0.371E+03   -.104E-14 -.157E+02 -.366E+03   0.620E-22 0.246E+01 -.550E+01   0.510E-14 -.408E-03 0.280E+00
   0.195E-14 0.133E+02 0.319E+03   -.111E-14 -.157E+02 -.314E+03   0.745E-22 0.246E+01 -.550E+01   -.419E-15 -.186E-03 0.281E+00
   -.354E-16 0.134E+02 -.431E+03   -.109E-14 -.158E+02 0.436E+03   -.124E-21 0.246E+01 -.550E+01   -.352E-14 -.190E-02 0.281E+00
   0.877E-14 0.140E+02 -.483E+03   -.146E-14 -.164E+02 0.488E+03   0.341E-21 0.246E+01 -.550E+01   -.495E-14 -.540E-02 0.271E+00
   0.824E-14 0.133E+02 0.180E+03   0.387E-14 -.157E+02 -.175E+03   -.275E-22 0.246E+01 -.550E+01   -.391E-14 -.116E-05 0.281E+00
   -.103E-14 0.133E+02 0.232E+03   -.154E-14 -.157E+02 -.227E+03   -.831E-21 0.246E+01 -.550E+01   0.160E-14 0.164E-04 0.281E+00
   -.539E-16 0.133E+02 0.197E+03   0.194E-14 -.157E+02 -.192E+03   0.837E-21 0.246E+01 -.550E+01   0.344E-15 -.145E-04 0.281E+00
   0.921E-14 0.133E+02 -.274E+03   -.202E-14 -.157E+02 0.279E+03   -.410E-22 0.246E+01 -.550E+01   -.706E-14 0.206E-04 0.281E+00
   0.878E-15 0.133E+02 0.267E+03   -.126E-14 -.157E+02 -.262E+03   0.840E-21 0.246E+01 -.550E+01   -.637E-14 -.430E-04 0.281E+00
   0.413E-16 0.133E+02 0.337E+03   0.238E-15 -.157E+02 -.332E+03   -.491E-21 0.246E+01 -.550E+01   0.241E-14 -.737E-04 0.281E+00
   0.790E-14 0.133E+02 0.284E+03   -.127E-14 -.157E+02 -.279E+03   0.210E-21 0.246E+01 -.550E+01   -.295E-14 0.237E-04 0.281E+00
   0.991E-14 0.109E+02 -.518E+03   0.214E-14 -.133E+02 0.523E+03   0.240E-19 0.246E+01 -.549E+01   -.111E-13 0.137E-01 0.262E+00
   0.489E-14 0.133E+02 0.249E+03   0.159E-14 -.157E+02 -.244E+03   -.847E-21 0.246E+01 -.550E+01   -.151E-13 0.104E-05 0.281E+00
   -.284E-16 0.133E+02 0.302E+03   -.102E-14 -.157E+02 -.297E+03   -.452E-21 0.246E+01 -.550E+01   0.635E-14 0.781E-04 0.281E+00
   0.617E-14 0.133E+02 0.215E+03   -.104E-14 -.157E+02 -.209E+03   0.413E-21 0.246E+01 -.550E+01   -.219E-15 -.108E-04 0.281E+00
   0.372E-14 0.134E+02 0.354E+03   -.611E-15 -.158E+02 -.349E+03   -.714E-21 0.246E+01 -.550E+01   -.308E-14 0.578E-03 0.281E+00
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 -----------------------------------------------------------------------------------------------
   0.381E-11 0.679E+03 -.165E+04   0.898E-13 -.981E-12 -.546E-11   -.243E-17 -.656E+03 0.150E+04   -.146E-11 -.824E+00 0.160E+03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -36.61857     82.04000        -0.000000     -0.604191      1.106071
      2.00932    -13.66136     48.11188         0.000000     -0.003212      0.050557
      0.00000    -14.96778     45.20375        -0.000000     -0.003169      0.050592
      2.00932    -18.00492     46.17313         0.000000     -0.003178      0.050576
      0.00000    -19.31134     43.26500         0.000000     -0.003129      0.050563
      2.00932    -11.93064     44.23438        -0.000000     -0.003117      0.050570
      0.00000    -13.23706     41.32625        -0.000000     -0.003161      0.050499
      0.00000    -33.15713     74.28500         0.000000     -0.003862      0.051441
      2.00932    -31.85071     77.19313         0.000000     -0.009002      0.068376
      0.00000    -21.89067     60.71375        -0.000000     -0.003099      0.050505
      2.00932    -16.27420     42.29563        -0.000000     -0.003152      0.050543
      0.00000    -17.58062     39.38750        -0.000000     -0.003198      0.050573
      2.00932    -10.19991     40.35688         0.000000     -0.003202      0.050544
      0.00000    -11.50633     37.44875         0.000000     -0.003132      0.050485
      2.00932    -28.38926     69.43813        -0.000000     -0.003155      0.050533
      2.00932    -14.54348     38.41813        -0.000000     -0.003162      0.050517
      0.00000    -15.84990     35.51000        -0.000000     -0.003156      0.050654
      0.00000    -28.81357     76.22375        -0.000000     -0.002737      0.050665
      2.00932    -25.77642     75.25438         0.000000     -0.003333      0.051286
      0.00000    -27.08284     72.34625        -0.000000     -0.003096      0.050121
      0.00000    -21.04207     47.14250        -0.000000     -0.003169      0.050565
      2.00932    -19.73565     50.05063        -0.000000     -0.003134      0.050541
      2.00932    -24.92782     61.68313        -0.000000     -0.003130      0.050509
      0.00000    -26.23424     58.77500        -0.000000     -0.003095      0.050481
      0.00000    -25.35212     68.46875         0.000000     -0.003094      0.050463
      2.00932    -24.04570     71.37688        -0.000000     -0.003271      0.050387
      2.00932    -18.85353     59.74438         0.000000     -0.003085      0.050497
      0.00000    -20.15995     56.83625        -0.000000     -0.003168      0.050507
      2.00932    -23.19709     57.80563         0.000000     -0.003130      0.050473
      0.00000    -24.50351     54.89750         0.000000     -0.003160      0.050535
      2.00932    -27.50715     79.13188         0.000000     -0.018081      0.072882
      2.00932    -17.12281     55.86688        -0.000000     -0.003181      0.050524
      0.00000    -31.42640     70.40750        -0.000000     -0.003256      0.050581
      2.00932    -30.11999     73.31563        -0.000000     -0.003411      0.051334
      2.00932    -21.46637     53.92813        -0.000000     -0.003170      0.050535
      0.00000    -22.77279     51.02000        -0.000000     -0.003092      0.050542
      2.00932    -15.39208     51.98938        -0.000000     -0.003118      0.050569
      0.00000    -16.69850     49.08125        -0.000000     -0.003206      0.050515
      0.00000    -27.96496     62.65250        -0.000000     -0.003144      0.050470
      2.00932    -26.65854     65.56063        -0.000000     -0.003111      0.050453
      0.00000    -18.42923     52.95875         0.000000     -0.003152      0.050538
      2.00932     -8.46919     36.47938         0.000000     -0.003172      0.050713
      2.00932    -20.58425     63.62188         0.000000     -0.003199      0.050457
      2.00932     -5.00775     28.72438        -0.000000     -0.008896      0.057957
      0.00000     -6.31417     25.81625         0.000000     -0.209167      0.423929
      0.00000     -9.77561     33.57125         0.000000     -0.003119      0.050496
      2.00932     -9.35131     26.78563         0.000000     -0.020290      0.080351
      0.00000    -10.65773     23.87750         0.000000     -0.353383      0.830879
      0.00000    -12.38845     27.75500         0.000000     -0.010793      0.050411
      0.00000    -30.54429     80.10125         0.000000     -0.040865      0.127942
      2.00932    -29.23787     83.00938         0.000000     -0.649185      0.897535
      2.00932    -11.08203     30.66313        -0.000000     -0.002217      0.048412
      2.00932     -3.27702     24.84688         0.000000     -0.315720      0.753235
      2.00932    -22.31498     67.49938         0.000000     -0.003115      0.050507
      0.00000    -34.88785     78.16250        -0.000000     -0.029896      0.095215
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      2.00932     -6.73847     32.60188        -0.000000     -0.003618      0.051835
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      2.00932    -33.58143     81.07063         0.000000     -0.108637      0.368342
      2.00932     -7.62058     22.90813        -0.000000     -0.658259      1.409122
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      2.00932    -21.91163     54.92569        -0.000000     -0.049538     -0.136360
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      2.00932    -25.37308     62.68069        -0.000000     -0.049544     -0.136309
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      2.00932    -21.02951     64.61944         0.000000     -0.049537     -0.136300
      2.00932    -30.56525     74.31319        -0.000000     -0.048157     -0.138689
      2.00932    -15.83735     52.98694        -0.000000     -0.049499     -0.136378
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      2.00932     -8.06585     23.90569         0.000000     -0.011330     -0.175595
      2.00932    -17.56807     56.86444        -0.000000     -0.049532     -0.136336
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      2.00932    -28.83452     70.43569        -0.000000     -0.049423     -0.136509
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      2.00932    -29.68313     84.00694        -0.000000      0.148045     -0.484150
      2.00932    -19.29879     60.74194        -0.000000     -0.049540     -0.136425
      2.00932    -23.64235     58.80319        -0.000000     -0.049525     -0.136403
      2.00932    -24.49096     72.37444        -0.000000     -0.049652     -0.136371
      0.00000    -25.79738     69.46631         0.000000     -0.049566     -0.136361
      2.00932     -3.72228     25.84444         0.000000     -0.088317     -0.223974
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      2.00932    -32.29597     78.19069        -0.000000     -0.028362     -0.178440
      2.00932    -10.64518     41.35444         0.000000     -0.049498     -0.136398
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      2.00932    -27.10380     66.55819        -0.000000     -0.049504     -0.136374
      0.00000    -16.29516     36.50756        -0.000000     -0.049491     -0.136573
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      2.00932    -13.25802     35.53819        -0.000000     -0.049622     -0.136329
      2.00932    -27.95241     80.12944        -0.000000     -0.035013     -0.163347
      2.00932     -8.91445     37.47694         0.000000     -0.049458     -0.136455
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      2.00932    -14.98874     39.41569         0.000000     -0.049522     -0.136422
      2.00932    -11.52729     31.66069        -0.000000     -0.050199     -0.134789
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      2.00932    -12.37590     45.23194        -0.000000     -0.049513     -0.136508
      2.00932    -20.18091     51.04819        -0.000000     -0.049500     -0.136436
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      2.00932     -5.45301     29.72194        -0.000000     -0.047149     -0.141327
      2.00932    -34.02669     82.06819         0.000000      0.091613     -0.404677
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      0.00000    -35.33311     79.16006         0.000000     -0.050586     -0.147695
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      2.00932    -26.22168     76.25194        -0.000000     -0.050164     -0.136766
      2.00932    -18.45018     47.17069        -0.000000     -0.049502     -0.136454
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      2.00932    -22.76024     68.49694         0.000000     -0.049509     -0.136509
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      2.00932     -9.79657     27.78319         0.000000     -0.049170     -0.127801
      2.00932    -16.71946     43.29319        -0.000000     -0.049482     -0.136472
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      2.00932    -27.91649     68.37893        -0.000000      0.051989      0.086204
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      2.00932    -23.57293     70.31768        -0.000000      0.052110      0.085987
      0.00000    -32.68435     73.22580         0.000000      0.052364      0.085640
      2.00932    -29.64721     72.25643        -0.000000      0.051738      0.086038
      2.00932    -25.30365     74.19518        -0.000000      0.052433      0.085250
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      2.00932    -31.37793     76.13393        -0.000000      0.048006      0.089554
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      2.00932    -33.10866     80.01143         0.000000      0.006682      0.115280
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      2.00932    -21.84220     66.44018         0.000000      0.051975      0.086181
      2.00932    -14.91931     50.93018         0.000000      0.051950      0.086316
      2.00932    -26.18576     64.50143        -0.000000      0.052063      0.085970
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      2.00932     -4.53497     27.66518         0.000000      0.054117      0.104641
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      2.00932     -8.87853     25.72643        -0.000000      0.054969      0.054858
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      2.00932     -7.14781     21.84892         0.000000      0.665024     -1.284897
      0.00000    -10.18495     22.81830         0.000000      0.502415     -0.690101
      2.00932    -10.60926     29.60393         0.000000      0.052626      0.083717
      2.00932    -15.80143     41.23643         0.000000      0.052021      0.086165
      0.00000    -14.49501     44.14455         0.000000      0.051981      0.086389
      2.00932    -11.45786     43.17518         0.000000      0.051983      0.086352
      0.00000    -29.22291     65.47080         0.000000      0.052014      0.086068
      2.00932    -20.11148     62.56268         0.000000      0.052016      0.086041
      0.00000    -23.14862     63.53205         0.000000      0.052040      0.085987
      2.00932    -24.45504     60.62393        -0.000000      0.051991      0.086261
      0.00000    -27.49218     61.59330         0.000000      0.052015      0.086146
      2.00932    -18.38076     58.68518         0.000000      0.051955      0.086263
      0.00000    -21.41790     59.65455        -0.000000      0.051970      0.086288
      2.00932    -22.72432     56.74643        -0.000000      0.052015      0.086058
      0.00000    -25.76146     57.71580        -0.000000      0.051987      0.086148
      2.00932    -16.65003     54.80768         0.000000      0.052026      0.086144
      0.00000    -19.68718     55.77705         0.000000      0.052021      0.086087
      2.00932    -20.99360     52.86893         0.000000      0.051990      0.086327
      0.00000    -24.03074     53.83830         0.000000      0.052022      0.086254
      0.00000    -31.80224     82.91955        -0.000000      0.827844     -1.576196
      0.00000    -17.95645     51.89955        -0.000000      0.051951      0.086355
      2.00932    -19.26287     48.99143         0.000000      0.052031      0.086119
      0.00000    -22.30001     49.96080        -0.000000      0.051987      0.086220
      2.00932    -13.18859     47.05268         0.000000      0.052028      0.086146
      0.00000    -16.22573     48.02205        -0.000000      0.052016      0.086085
      2.00932    -17.53215     45.11393        -0.000000      0.052003      0.086341
      0.00000    -20.56929     46.08330         0.000000      0.052046      0.086230
      0.00000    -24.87934     67.40955         0.000000      0.052011      0.086206
      2.00932    -28.76509     81.95018        -0.000000      0.465858     -0.376864
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     21.987110      9.763940


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1285.16820919 eV

  energy  without entropy=    -1285.16820919  energy(sigma->0) =    -1285.16820919
 


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


    POTLOK:  cpu time      1.0932: real time      1.1843


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


 writing wavefunctions
     LOOP+:  cpu time  19435.7906: real time  19766.2026
 -----------------------------------------------------------------------------
|                                                                             |
|           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:   -3.311153;  640.000000 electrons
         Band energy:-0.709406E+04;  BLOECHL correction:   -0.002643

 total amount of memory used by VASP MPI-rank0   880103. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     160358. kBytes
   fftplans  :      64843. kBytes
   grid      :     117160. kBytes
   one-center:         73. kBytes
   wavefun   :     507669. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    19607.441
                            User time (sec):    19438.433
                          System time (sec):      169.008
                         Elapsed time (sec):    20576.399
  
                   Maximum memory used (kb):     1649056.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2100850
                          Major page faults:          100
                 Voluntary context switches:       390130
