 vasp.6.3.2 27Jun22 (build Sep 19 2022 15:15:44) complex                         
 executed on             LinuxGNU date 2022.11.22  11:33:57
 running on   64 total cores
 distrk:  each k-point on   64 cores,    1 groups
 distr:  one band on NCORE=   8 cores,    8 groups


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


 INCAR:
   SYSTEM = H2O_liquid
   NCORE = 8
   GGA = RP
   ENCUT = 800
   IVDW = 11
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = Auto
   NELM = 100
   EDIFF = 1E-6
   NELMIN = 4
   ALGO = Normal
   ISYM = 0
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   AMIX = 0.8
   BMIX = 0.2
   LEPSILON = .TRUE.

 POTCAR:    PAW_PBE H_h 06Feb2004                 
 POTCAR:    PAW_PBE O_h 19Jan2021                 
 POTCAR:    PAW_PBE H_h 06Feb2004                 
   SHA256 =  143491dd1ce685661e07aa76f96d5d154a7e3c51c1da76ab67ad499446e4b766 H_h/POTCAR            
   COPYR  = (c) Copyright 06Feb2004 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H_h 06Feb2004                                                                   
   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  =    0.800    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  700.000; ENMIN  =  350.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   = 1000.000                                                                                
   RMAX   =    0.819    core radius for proj-oper                                                   
   RAUG   =    1.000    factor for augmentation sphere                                              
   RDEP   =    0.817    radius for radial grids                                                     
   RDEPT  =    0.817    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     -6.4927493     23  0.800                                                                 
     0      6.8029130     23  0.800                                                                 
     1     -6.8029130     23  0.800                                                                 
  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 O_h 19Jan2021                 
   SHA256 =  1cdf590b45c5c7cbed279716b967f68bc765418a70c73ed03a65bd9300b2fbdb O_h/POTCAR            
   COPYR  = (c) Copyright 19Jan2021 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O_h 19Jan2021                                                                   
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.800    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    1.200; RWIGS  =    0.635    wigner-seitz radius (au A)                               
   ENMAX  =  765.519; ENMIN  =  574.139 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   = 1483.080                                                                                
   DEXC   =   -0.000                                                                                
   RMAX   =    1.128    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.125    radius for radial grids                                                     
   RDEPT  =    0.866    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615319     23  1.000                                                                 
     0     40.8174780     23  1.000                                                                 
     1     -9.0304911     23  1.100                                                                 
     1    -20.4087390     23  1.100                                                                 
     2     -9.5240782      7  1.100                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 47.24
 optimisation between [QCUT,QGAM] = [ 14.17, 28.82] = [ 56.25,232.56] Ry 
 Optimized for a Real-space Cutoff    0.92 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    14.173    34.671    0.43E-03    0.71E-03    0.22E-06
   0      8    14.173    17.046    0.41E-03    0.69E-03    0.22E-06
   1      7    14.173     1.978    0.26E-04    0.31E-03    0.27E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 14.37, 28.73] = [ 57.79,231.16] Ry 
 Optimized for a Real-space Cutoff    0.87 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    14.366     7.171    0.41E-03    0.57E-03    0.15E-06
   0      7    14.366     4.205    0.39E-03    0.56E-03    0.16E-06
   1      7    14.366    28.285    0.33E-03    0.58E-03    0.13E-06
   1      7    14.366    22.607    0.35E-03    0.61E-03    0.13E-06
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You enforced a specific xc type in the INCAR file but a different       |
|     type was found in the POTCAR file.                                      |
|     I HOPE YOU KNOW WHAT YOU ARE DOING!                                     |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE H_h 06Feb2004                 :
 energy of atom  1       EATOM=  -12.4884
 kinetic energy error for atom=    0.0035 (will be added to EATOM!!)
  PAW_PBE O_h 19Jan2021                 :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0522 (will be added to EATOM!!)
 
 
 POSCAR: H2O_liquid
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        9
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.394  0.585  0.260- 129 1.03
   2  0.434  0.926  0.354- 130 0.99
   3  0.803  0.872  0.040- 131 0.96
   4  0.186  0.800  0.392- 132 1.00
   5  0.210  0.008  0.429- 133 0.99
   6  0.263  0.972  0.769- 134 1.00
   7  0.448  0.754  0.334- 135 1.00
   8  0.785  0.956  0.469- 136 1.02
   9  0.363  0.223  0.222- 137 0.96
  10  0.292  0.186  0.523- 138 1.00
  11  0.005  0.226  0.936- 139 0.96
  12  0.683  0.540  0.571- 140 0.96
  13  0.728  0.267  0.757- 141 1.01
  14  0.903  0.034  0.385- 142 0.99
  15  0.301  0.733  0.907- 143 0.99
  16  0.690  0.627  0.230- 144 0.98
  17  0.577  0.788  0.652- 145 0.99
  18  0.630  0.931  0.097- 146 0.97
  19  0.559  0.782  0.027- 147 0.96
  20  0.943  0.105  0.129- 148 0.99
  21  0.599  0.388  0.196- 149 0.98
  22  0.373  1.000  0.075- 150 0.97
  23  0.835  0.445  0.397- 151 1.01
  24  0.818  0.561  0.754- 152 1.02
  25  0.418  0.066  0.817- 153 1.00
  26  0.308  0.331  0.968- 154 0.98
  27  0.114  0.801  0.204- 155 0.97
  28  0.199  0.225  0.823- 156 0.97
  29  0.022  0.139  0.727- 157 1.00
  30  0.951  0.723  0.940- 158 1.02
  31  0.260  0.392  0.599- 159 0.99
  32  0.711  0.645  0.032- 160 0.99
  33  0.432  0.501  0.182- 129 0.99
  34  0.352  0.888  0.258- 130 0.96
  35  0.776  0.875  0.170- 131 1.01
  36  0.079  0.857  0.374- 132 1.00
  37  0.210  0.035  0.553- 133 0.94
  38  0.148  0.953  0.763- 134 0.97
  39  0.401  0.678  0.416- 135 0.98
  40  0.704  0.876  0.520- 136 0.94
  41  0.461  0.215  0.295- 137 1.01
  42  0.358  0.234  0.623- 138 1.00
  43  0.896  0.214  0.979- 139 1.00
  44  0.572  0.516  0.526- 140 0.96
  45  0.846  0.215  0.726- 141 1.02
  46  0.802  0.086  0.339- 142 1.01
  47  0.371  0.663  0.822- 143 0.95
  48  0.616  0.675  0.307- 144 1.00
  49  0.560  0.728  0.548- 145 0.97
  50  0.524  0.932  0.163- 146 0.98
  51  0.497  0.701  0.959- 147 0.98
  52  0.997  0.015  0.058- 148 1.02
  53  0.661  0.434  0.288- 149 1.00
  54  0.274  0.048  0.126- 150 0.94
  55  0.854  0.451  0.265- 151 0.98
  56  0.759  0.676  0.726- 152 0.97
  57  0.420  0.954  0.884- 153 0.96
  58  0.367  0.227  0.985- 154 0.97
  59  0.131  0.687  0.155- 155 0.96
  60  0.179  0.208  0.699- 156 0.98
  61  0.955  0.123  0.628- 157 0.97
  62  0.977  0.766  0.063- 158 1.00
  63  0.245  0.512  0.555- 159 0.97
  64  0.834  0.644  0.048- 160 1.00
  65  0.346  0.361  0.407- 163 0.97
  66  0.981  0.588  0.416- 164 0.99
  67  0.228  0.699  0.542- 165 0.98
  68  0.169  0.329  0.352- 166 0.99
  69  0.108  0.491  0.146- 167 1.01
  70  0.116  0.467  0.686- 168 1.02
  71  0.714  0.007  0.616- 161 1.00
  72  0.925  0.959  0.715- 162 1.01
  73  0.511  0.128  0.666- 171 0.97
  74  0.792  0.275  0.309- 172 1.05
  75  0.148  0.731  0.711- 173 0.96
  76  0.843  0.469  0.928- 174 0.99
  77  0.544  0.329  0.442- 175 1.02
  78  0.663  0.435  0.047- 176 1.00
  79  0.824  0.347  0.588- 169 0.94
  80  0.125  0.140  0.134- 170 0.97
  81  0.953  0.647  0.775- 179 1.03
  82  0.235  0.900  0.013- 180 1.04
  83  0.761  0.078  0.923- 181 0.99
  84  0.666  0.813  0.814- 182 0.98
  85  0.680  0.980  0.768- 183 1.02
  86  0.636  0.409  0.812- 184 0.99
  87  0.490  0.928  0.535- 177 1.00
  88  0.013  0.342  0.244- 178 1.03
  89  0.910  0.252  0.492- 187 0.97
  90  0.103  0.908  0.925- 188 1.05
  91  0.825  0.630  0.542- 189 0.99
  92  0.988  0.845  0.536- 190 0.92
  93  0.639  0.162  0.357- 191 0.98
  94  0.431  0.448  0.874- 192 1.01
  95  0.505  0.190  0.093- 185 0.98
  96  0.368  0.532  0.684- 186 0.96
  97  0.924  0.413  0.618- 169 1.01
  98  0.219  0.215  0.095- 170 0.98
  99  0.507  0.225  0.744- 171 0.99
 100  0.716  0.238  0.221- 172 0.99
 101  0.236  0.817  0.668- 173 0.99
 102  0.891  0.395  0.839- 174 0.97
 103  0.488  0.331  0.552- 175 0.99
 104  0.543  0.429  0.020- 176 1.02
 105  0.392  0.997  0.509- 177 0.97
 106  0.984  0.334  0.120- 178 0.97
 107  0.955  0.769  0.762- 179 1.02
 108  0.162  0.800  0.022- 180 0.99
 109  0.689  0.177  0.966- 181 0.99
 110  0.606  0.707  0.846- 182 0.99
 111  0.786  0.921  0.796- 183 0.96
 112  0.601  0.330  0.905- 184 0.97
 113  0.488  0.101  0.011- 185 0.94
 114  0.474  0.586  0.670- 186 0.96
 115  0.012  0.224  0.425- 187 1.04
 116  0.987  0.908  0.899- 188 0.97
 117  0.790  0.665  0.416- 189 1.02
 118  0.931  0.749  0.475- 190 1.02
 119  0.558  0.106  0.421- 191 0.97
 120  0.379  0.533  0.951- 192 0.98
 121  0.696  0.116  0.663- 161 0.98
 122  0.847  0.893  0.646- 162 1.01
 123  0.305  0.441  0.332- 163 0.94
 124  0.056  0.550  0.315- 164 0.96
 125  0.152  0.636  0.448- 165 1.02
 126  0.142  0.237  0.276- 166 0.97
 127  0.235  0.537  0.155- 167 0.97
 128  0.059  0.378  0.745- 168 0.97
 129  0.363  0.522  0.216-  33 0.99   1 1.03
 130  0.420  0.876  0.294-  34 0.96   2 0.99
 131  0.768  0.910  0.098-   3 0.96  35 1.01
 132  0.154  0.856  0.344-  36 1.00   4 1.00
 133  0.243  0.052  0.486-  37 0.94   5 0.99
 134  0.205  0.967  0.713-  38 0.97   6 1.00
 135  0.450  0.676  0.354-  39 0.98   7 1.00
 136  0.768  0.911  0.536-  40 0.94   8 1.02
 137  0.428  0.182  0.228-   9 0.96  41 1.01
 138  0.306  0.253  0.566-  42 1.00  10 1.00
 139  0.946  0.272  0.954-  11 0.96  43 1.00
 140  0.618  0.574  0.548-  44 0.96  12 0.96
 141  0.769  0.227  0.699-  13 1.01  45 1.02
 142  0.828  0.014  0.366-  14 0.99  46 1.01
 143  0.366  0.688  0.894-  47 0.95  15 0.99
 144  0.693  0.684  0.284-  16 0.98  48 1.00
 145  0.555  0.801  0.576-  49 0.97  17 0.99
 146  0.552  0.936  0.089-  18 0.97  50 0.98
 147  0.564  0.710  1.000-  19 0.96  51 0.98
 148  0.010  0.062  0.124-  20 0.99  52 1.02
 149  0.585  0.419  0.267-  21 0.98  53 1.00
 150  0.305  0.982  0.106-  54 0.94  22 0.97
 151  0.814  0.416  0.324-  55 0.98  23 1.01
 152  0.815  0.626  0.704-  56 0.97  24 1.02
 153  0.380  0.018  0.870-  57 0.96  25 1.00
 154  0.296  0.253  0.967-  58 0.97  26 0.98
 155  0.093  0.754  0.145-  59 0.96  27 0.97
 156  0.144  0.221  0.768-  28 0.97  60 0.98
 157  0.951  0.109  0.704-  61 0.97  29 1.00
 158  0.918  0.748  0.011-  62 1.00  30 1.02
 159  0.246  0.467  0.620-  63 0.97  31 0.99
 160  0.768  0.601  0.066-  32 0.99  64 1.00
 161  0.656  0.048  0.654- 121 0.98  71 1.00
 162  0.889  0.887  0.715-  72 1.01 122 1.01
 163  0.278  0.386  0.377- 123 0.94  65 0.97
 164  0.043  0.544  0.390- 124 0.96  66 0.99
 165  0.226  0.668  0.469-  67 0.98 125 1.02
 166  0.109  0.282  0.330- 126 0.97  68 0.99
 167  0.158  0.554  0.150- 127 0.97  69 1.01
 168  0.040  0.445  0.708- 128 0.97  70 1.02
 169  0.862  0.409  0.566-  79 0.94  97 1.01
 170  0.193  0.171  0.155-  80 0.97  98 0.98
 171  0.463  0.165  0.715-  73 0.97  99 0.99
 172  0.778  0.207  0.261- 100 0.99  74 1.05
 173  0.210  0.742  0.665-  75 0.96 101 0.99
 174  0.828  0.439  0.855- 102 0.97  76 0.99
 175  0.501  0.379  0.491- 103 0.99  77 1.02
 176  0.606  0.380  0.036-  78 1.00 104 1.02
 177  0.468  0.990  0.490- 105 0.97  87 1.00
 178  0.979  0.384  0.180- 106 0.97  88 1.03
 179  0.998  0.712  0.801- 107 1.02  81 1.03
 180  0.212  0.832  0.969- 108 0.99  82 1.04
 181  0.762  0.145  0.966-  83 0.99 109 0.99
 182  0.641  0.745  0.785-  84 0.98 110 0.99
 183  0.725  0.953  0.831- 111 0.96  85 1.02
 184  0.609  0.335  0.827- 112 0.97  86 0.99
 185  0.497  0.177  0.016- 113 0.94  95 0.98
 186  0.422  0.570  0.725- 114 0.96  96 0.96
 187  0.954  0.190  0.475-  89 0.97 115 1.04
 188  0.043  0.962  0.902- 116 0.97  90 1.05
 189  0.850  0.641  0.467-  91 0.99 117 1.02
 190  0.969  0.822  0.469-  92 0.92 118 1.02
 191  0.588  0.177  0.415- 119 0.97  93 0.98
 192  0.415  0.463  0.952- 120 0.98  94 1.01
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     Primitive cell                                     

  volume of cell :    1920.0324

  direct lattice vectors                    reciprocal lattice vectors
    12.429000000  0.000000000  0.000000000     0.080456996  0.000000000  0.000000000
     0.000000000 12.429000000  0.000000000     0.000000000  0.080456996  0.000000000
     0.000000000  0.000000000 12.429000000     0.000000000  0.000000000  0.080456996

  length of vectors
    12.429000000 12.429000000 12.429000000     0.080456996  0.080456996  0.080456996

  position of ions in fractional coordinates (direct lattice)
     0.394220180  0.585013120  0.259933900
     0.434039950  0.925725950  0.354195730
     0.803250800  0.871564040  0.039536980
     0.186082980  0.799676400  0.391567340
     0.209968720  0.007581450  0.428753770
     0.262838990  0.971798000  0.769238720
     0.448147480  0.753744820  0.334147430
     0.784540880  0.955730780  0.469443090
     0.363380220  0.223024870  0.221752060
     0.292258900  0.185552210  0.523175650
     0.005317740  0.225643880  0.936154140
     0.682979550  0.539755300  0.571076990
     0.727501010  0.267097680  0.756682600
     0.903182290  0.034429400  0.385381380
     0.301407340  0.732685480  0.906837280
     0.689893140  0.626952490  0.229572530
     0.576652530  0.788161270  0.651634830
     0.629817640  0.930643550  0.097359950
     0.559375430  0.782235940  0.026549930
     0.942921030  0.104684830  0.128515490
     0.598758910  0.388320550  0.196101720
     0.373276900  0.999740400  0.074625430
     0.834764460  0.444751750  0.396912000
     0.817730910  0.560562590  0.753681620
     0.417664240  0.065988390  0.817407750
     0.307763420  0.331028070  0.967588510
     0.113886890  0.800563260  0.203813940
     0.198893890  0.225268190  0.823304140
     0.021832190  0.139132670  0.727155170
     0.950943330  0.722842520  0.940018880
     0.259999050  0.392102230  0.598556740
     0.711401080  0.645091480  0.031876590
     0.431821520  0.500533410  0.182044620
     0.351643870  0.887683370  0.258463500
     0.776427780  0.874893080  0.170365120
     0.079422940  0.856979710  0.373975270
     0.209802760  0.034648070  0.552509790
     0.147559340  0.952998610  0.763332950
     0.401368280  0.678030590  0.416403500
     0.703541760  0.875852170  0.520087570
     0.460963670  0.214624670  0.294850100
     0.358447000  0.233588560  0.623434060
     0.895945620  0.213916420  0.979011370
     0.572149630  0.515534810  0.525956880
     0.845567800  0.214650040  0.725798110
     0.802283980  0.086489900  0.338736830
     0.370734570  0.662651010  0.822282310
     0.615952080  0.675019860  0.306722030
     0.560033940  0.728284660  0.548416700
     0.523534090  0.931902320  0.162915950
     0.496825250  0.700676210  0.959188720
     0.997447120  0.014852280  0.057637570
     0.661262070  0.433794780  0.288451490
     0.273929930  0.048245510  0.125884860
     0.853608090  0.450827220  0.264983660
     0.758884390  0.675930980  0.726321930
     0.420074410  0.953649010  0.883688380
     0.367065150  0.226547700  0.984560420
     0.130889060  0.687445670  0.155289240
     0.178678340  0.207718730  0.698784960
     0.955155360  0.123054010  0.627672150
     0.976969750  0.766192810  0.062797520
     0.245302210  0.511548270  0.554887820
     0.833595680  0.643714370  0.048146500
     0.345825790  0.361098340  0.407357280
     0.981348420  0.588064830  0.416445850
     0.228458210  0.699079150  0.541722360
     0.168704060  0.329401770  0.352349340
     0.107511510  0.491191440  0.145930770
     0.116146370  0.467443280  0.686454650
     0.713629460  0.006670670  0.615973460
     0.925260860  0.959239770  0.714744410
     0.510867010  0.128318600  0.666274360
     0.792188460  0.274925420  0.308630540
     0.148170940  0.730945430  0.710568180
     0.842686970  0.469394520  0.927629470
     0.544442070  0.328795780  0.442364110
     0.663482850  0.434719970  0.047397720
     0.823614940  0.347450180  0.588281950
     0.124587120  0.139856790  0.133686090
     0.953148820  0.646901340  0.774698090
     0.234661370  0.899649930  0.013347200
     0.760599760  0.078132940  0.922786340
     0.666066150  0.813459800  0.814399010
     0.679676420  0.980487410  0.768289920
     0.635580090  0.409132290  0.811844140
     0.490449150  0.927564050  0.535464140
     0.012861930  0.342453780  0.243808910
     0.909713020  0.252315590  0.491527970
     0.102508100  0.907506010  0.925402150
     0.824768430  0.629620910  0.541705950
     0.988339380  0.845100990  0.536314500
     0.639263300  0.162365510  0.357122170
     0.431326850  0.448320820  0.874440350
     0.505076030  0.190483020  0.093359350
     0.368456170  0.531508820  0.684150020
     0.924253300  0.412618530  0.617588740
     0.218644910  0.215416650  0.094524140
     0.506727180  0.225094720  0.743672890
     0.716375780  0.237534750  0.221344450
     0.236236750  0.816844180  0.667511280
     0.890765610  0.395201300  0.839086050
     0.488258380  0.330736310  0.552456160
     0.542705010  0.429159600  0.019721520
     0.392212280  0.996854400  0.508583450
     0.983693150  0.334380080  0.119961740
     0.955237550  0.768867090  0.761865170
     0.161800610  0.800444740  0.022014280
     0.689022150  0.176699340  0.966415230
     0.605937400  0.707089930  0.845667320
     0.785514730  0.921074930  0.795655700
     0.601326620  0.330226860  0.904559530
     0.488312220  0.101390000  0.010669940
     0.474198060  0.585740990  0.670068950
     0.011971500  0.224150870  0.424915580
     0.987120810  0.908303270  0.899033860
     0.789974980  0.664933850  0.415935560
     0.930782430  0.749207920  0.474783060
     0.558420910  0.105743190  0.420950170
     0.379213900  0.533302470  0.951276320
     0.695686270  0.116379120  0.663140060
     0.847155400  0.892735740  0.645832510
     0.305269540  0.440616710  0.331894100
     0.056262050  0.549728650  0.314950390
     0.152463760  0.636170870  0.447779310
     0.142205090  0.237293650  0.275512100
     0.234531070  0.536715740  0.155428080
     0.059366080  0.378135730  0.744784130
     0.362932810  0.521996700  0.215781950
     0.419539820  0.876419690  0.293717920
     0.768365220  0.909573720  0.097510300
     0.153656290  0.855651550  0.343950640
     0.242532130  0.051755600  0.486190330
     0.205399530  0.967396120  0.712911800
     0.449593700  0.676054700  0.353979100
     0.768036160  0.911410830  0.536091750
     0.428205460  0.181693800  0.228147020
     0.305550460  0.252786970  0.565968330
     0.946068670  0.271593790  0.954040310
     0.617562310  0.573542460  0.547999380
     0.768622000  0.227197840  0.699324880
     0.828341660  0.013994230  0.365701970
     0.365829290  0.687851840  0.894248460
     0.692922420  0.683834600  0.284476770
     0.554994190  0.801095970  0.576350360
     0.552272330  0.936407920  0.089489760
     0.563530990  0.710184570  0.999835470
     0.010362870  0.062099190  0.123951010
     0.584705390  0.418943460  0.267082660
     0.304544330  0.981702150  0.106416030
     0.814132390  0.415633250  0.323883380
     0.815425520  0.626206720  0.704427190
     0.379797100  0.018393090  0.869641930
     0.295785630  0.253145690  0.966706490
     0.093176380  0.753862920  0.144748780
     0.144353150  0.221407400  0.768077610
     0.950746390  0.109286390  0.704069340
     0.918431470  0.748281340  0.010734360
     0.245831020  0.467398020  0.619676830
     0.767903040  0.601039700  0.066085040
     0.656126190  0.048417410  0.654112980
     0.889257190  0.886658070  0.714910980
     0.278487240  0.386273190  0.377077920
     0.042743180  0.543775310  0.390450350
     0.225525040  0.667711490  0.469206590
     0.109202760  0.281515960  0.330456350
     0.158446060  0.554470050  0.150356850
     0.040205280  0.444623880  0.708387720
     0.861567370  0.409207050  0.566051930
     0.193161140  0.171484410  0.154790570
     0.462732240  0.165406630  0.714966910
     0.777683660  0.206663830  0.261469710
     0.209752480  0.741605450  0.665010510
     0.828279600  0.438786510  0.855284340
     0.500940590  0.379188740  0.490985100
     0.606123250  0.379525090  0.035554360
     0.467747490  0.989973390  0.490463160
     0.978711610  0.383762000  0.180491140
     0.997964860  0.711517590  0.801361380
     0.212420170  0.832118780  0.968916840
     0.762294220  0.144875570  0.966466500
     0.641221450  0.744587330  0.784735700
     0.724582810  0.952629860  0.831112160
     0.609121470  0.335230790  0.827306810
     0.497077100  0.176670520  0.016104540
     0.421669910  0.570418390  0.725068870
     0.954194810  0.190313370  0.474573590
     0.043074840  0.962295800  0.901670320
     0.850292510  0.641216360  0.466785760
     0.969010410  0.821746490  0.468829780
     0.588405400  0.177406520  0.415287090
     0.414968180  0.463008340  0.952306510

  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: Automatic mesh                          

Automatic generation of k-mesh.
 WARNING: RD_KPOINTS: internal override: KBLOWUP is changed to .FALSE.
      ... skipping the blow-up phase ...

 Grid dimensions derived from generating k-lattice:
 generate k-points for:    1    1    2

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.040228498  0.040228498  0.040228498     0.500000000  0.500000000  0.500000000
     0.040228498 -0.040228498  0.040228498     0.500000000 -0.500000000  0.500000000
     0.040228498  0.040228498 -0.040228498     0.500000000  0.500000000 -0.500000000

  Length of vectors
     0.069677802  0.069677802  0.069677802

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.040228  0.040228  0.040228      1.000000
 
 WARNING: full set of k-points will be restricted to regular points only.

 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      2 k-points in 1st BZ
 the following      2 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.50000000   1 t-inv F
  0.500000  0.500000  0.500000    0.50000000   2 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=    360
   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 = 729000
   max r-space proj   IRMAX =   1289   max aug-charges    IRDMAX=   1484
   dimension x,y,z NGX =    90 NGY =   90 NGZ =   90
   dimension x,y,z NGXF=   180 NGYF=  180 NGZF=  180
   support grid    NGXF=   180 NGYF=  180 NGZF=  180
   ions per type =             128  64
   NGX,Y,Z   is equivalent  to a cutoff of  12.04, 12.04, 12.04 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.08, 24.08, 24.08 a.u.

 SYSTEM =  H2O_liquid                              
 POSCAR =  H2O_liquid                              

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    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  =  800.0 eV  58.80 Ry    7.67 a.u.  28.66 28.66 28.66*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  = 1483.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  4; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    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   =   -0.00050  -0.00050
 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   =      0    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=  -0.353E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =   1.00 16.00
  Ionic Valenz
   ZVAL   =   1.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     512.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  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     =   0.80;   BMIX     =  0.20
     AMIX_MAG =   3.20;   BMIX_MAG =  0.20
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.69E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      10.00        67.48
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.053728  1.991258 15.107137  1.110343
  Thomas-Fermi vector in A             =   2.188861
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    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 =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    RP    GGA type
   LEXCH   =     9    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=     T    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



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


 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 =  0.8000 and BMIX =      0.2000
 Hartree-type preconditioning will be used
 using additional bands           104
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      800.00
  volume of cell :     1920.03
      direct lattice vectors                 reciprocal lattice vectors
    12.429000000  0.000000000  0.000000000     0.080456996  0.000000000  0.000000000
     0.000000000 12.429000000  0.000000000     0.000000000  0.080456996  0.000000000
     0.000000000  0.000000000 12.429000000     0.000000000  0.000000000  0.080456996

  length of vectors
    12.429000000 12.429000000 12.429000000     0.080456996  0.080456996  0.080456996


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.500
   0.04022850  0.04022850  0.04022850       0.500
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.500
   0.50000000  0.50000000  0.50000000       0.500
 
 position of ions in fractional coordinates (direct lattice) 
   0.39422018  0.58501312  0.25993390
   0.43403995  0.92572595  0.35419573
   0.80325080  0.87156404  0.03953698
   0.18608298  0.79967640  0.39156734
   0.20996872  0.00758145  0.42875377
   0.26283899  0.97179800  0.76923872
   0.44814748  0.75374482  0.33414743
   0.78454088  0.95573078  0.46944309
   0.36338022  0.22302487  0.22175206
   0.29225890  0.18555221  0.52317565
   0.00531774  0.22564388  0.93615414
   0.68297955  0.53975530  0.57107699
   0.72750101  0.26709768  0.75668260
   0.90318229  0.03442940  0.38538138
   0.30140734  0.73268548  0.90683728
   0.68989314  0.62695249  0.22957253
   0.57665253  0.78816127  0.65163483
   0.62981764  0.93064355  0.09735995
   0.55937543  0.78223594  0.02654993
   0.94292103  0.10468483  0.12851549
   0.59875891  0.38832055  0.19610172
   0.37327690  0.99974040  0.07462543
   0.83476446  0.44475175  0.39691200
   0.81773091  0.56056259  0.75368162
   0.41766424  0.06598839  0.81740775
   0.30776342  0.33102807  0.96758851
   0.11388689  0.80056326  0.20381394
   0.19889389  0.22526819  0.82330414
   0.02183219  0.13913267  0.72715517
   0.95094333  0.72284252  0.94001888
   0.25999905  0.39210223  0.59855674
   0.71140108  0.64509148  0.03187659
   0.43182152  0.50053341  0.18204462
   0.35164387  0.88768337  0.25846350
   0.77642778  0.87489308  0.17036512
   0.07942294  0.85697971  0.37397527
   0.20980276  0.03464807  0.55250979
   0.14755934  0.95299861  0.76333295
   0.40136828  0.67803059  0.41640350
   0.70354176  0.87585217  0.52008757
   0.46096367  0.21462467  0.29485010
   0.35844700  0.23358856  0.62343406
   0.89594562  0.21391642  0.97901137
   0.57214963  0.51553481  0.52595688
   0.84556780  0.21465004  0.72579811
   0.80228398  0.08648990  0.33873683
   0.37073457  0.66265101  0.82228231
   0.61595208  0.67501986  0.30672203
   0.56003394  0.72828466  0.54841670
   0.52353409  0.93190232  0.16291595
   0.49682525  0.70067621  0.95918872
   0.99744712  0.01485228  0.05763757
   0.66126207  0.43379478  0.28845149
   0.27392993  0.04824551  0.12588486
   0.85360809  0.45082722  0.26498366
   0.75888439  0.67593098  0.72632193
   0.42007441  0.95364901  0.88368838
   0.36706515  0.22654770  0.98456042
   0.13088906  0.68744567  0.15528924
   0.17867834  0.20771873  0.69878496
   0.95515536  0.12305401  0.62767215
   0.97696975  0.76619281  0.06279752
   0.24530221  0.51154827  0.55488782
   0.83359568  0.64371437  0.04814650
   0.34582579  0.36109834  0.40735728
   0.98134842  0.58806483  0.41644585
   0.22845821  0.69907915  0.54172236
   0.16870406  0.32940177  0.35234934
   0.10751151  0.49119144  0.14593077
   0.11614637  0.46744328  0.68645465
   0.71362946  0.00667067  0.61597346
   0.92526086  0.95923977  0.71474441
   0.51086701  0.12831860  0.66627436
   0.79218846  0.27492542  0.30863054
   0.14817094  0.73094543  0.71056818
   0.84268697  0.46939452  0.92762947
   0.54444207  0.32879578  0.44236411
   0.66348285  0.43471997  0.04739772
   0.82361494  0.34745018  0.58828195
   0.12458712  0.13985679  0.13368609
   0.95314882  0.64690134  0.77469809
   0.23466137  0.89964993  0.01334720
   0.76059976  0.07813294  0.92278634
   0.66606615  0.81345980  0.81439901
   0.67967642  0.98048741  0.76828992
   0.63558009  0.40913229  0.81184414
   0.49044915  0.92756405  0.53546414
   0.01286193  0.34245378  0.24380891
   0.90971302  0.25231559  0.49152797
   0.10250810  0.90750601  0.92540215
   0.82476843  0.62962091  0.54170595
   0.98833938  0.84510099  0.53631450
   0.63926330  0.16236551  0.35712217
   0.43132685  0.44832082  0.87444035
   0.50507603  0.19048302  0.09335935
   0.36845617  0.53150882  0.68415002
   0.92425330  0.41261853  0.61758874
   0.21864491  0.21541665  0.09452414
   0.50672718  0.22509472  0.74367289
   0.71637578  0.23753475  0.22134445
   0.23623675  0.81684418  0.66751128
   0.89076561  0.39520130  0.83908605
   0.48825838  0.33073631  0.55245616
   0.54270501  0.42915960  0.01972152
   0.39221228  0.99685440  0.50858345
   0.98369315  0.33438008  0.11996174
   0.95523755  0.76886709  0.76186517
   0.16180061  0.80044474  0.02201428
   0.68902215  0.17669934  0.96641523
   0.60593740  0.70708993  0.84566732
   0.78551473  0.92107493  0.79565570
   0.60132662  0.33022686  0.90455953
   0.48831222  0.10139000  0.01066994
   0.47419806  0.58574099  0.67006895
   0.01197150  0.22415087  0.42491558
   0.98712081  0.90830327  0.89903386
   0.78997498  0.66493385  0.41593556
   0.93078243  0.74920792  0.47478306
   0.55842091  0.10574319  0.42095017
   0.37921390  0.53330247  0.95127632
   0.69568627  0.11637912  0.66314006
   0.84715540  0.89273574  0.64583251
   0.30526954  0.44061671  0.33189410
   0.05626205  0.54972865  0.31495039
   0.15246376  0.63617087  0.44777931
   0.14220509  0.23729365  0.27551210
   0.23453107  0.53671574  0.15542808
   0.05936608  0.37813573  0.74478413
   0.36293281  0.52199670  0.21578195
   0.41953982  0.87641969  0.29371792
   0.76836522  0.90957372  0.09751030
   0.15365629  0.85565155  0.34395064
   0.24253213  0.05175560  0.48619033
   0.20539953  0.96739612  0.71291180
   0.44959370  0.67605470  0.35397910
   0.76803616  0.91141083  0.53609175
   0.42820546  0.18169380  0.22814702
   0.30555046  0.25278697  0.56596833
   0.94606867  0.27159379  0.95404031
   0.61756231  0.57354246  0.54799938
   0.76862200  0.22719784  0.69932488
   0.82834166  0.01399423  0.36570197
   0.36582929  0.68785184  0.89424846
   0.69292242  0.68383460  0.28447677
   0.55499419  0.80109597  0.57635036
   0.55227233  0.93640792  0.08948976
   0.56353099  0.71018457  0.99983547
   0.01036287  0.06209919  0.12395101
   0.58470539  0.41894346  0.26708266
   0.30454433  0.98170215  0.10641603
   0.81413239  0.41563325  0.32388338
   0.81542552  0.62620672  0.70442719
   0.37979710  0.01839309  0.86964193
   0.29578563  0.25314569  0.96670649
   0.09317638  0.75386292  0.14474878
   0.14435315  0.22140740  0.76807761
   0.95074639  0.10928639  0.70406934
   0.91843147  0.74828134  0.01073436
   0.24583102  0.46739802  0.61967683
   0.76790304  0.60103970  0.06608504
   0.65612619  0.04841741  0.65411298
   0.88925719  0.88665807  0.71491098
   0.27848724  0.38627319  0.37707792
   0.04274318  0.54377531  0.39045035
   0.22552504  0.66771149  0.46920659
   0.10920276  0.28151596  0.33045635
   0.15844606  0.55447005  0.15035685
   0.04020528  0.44462388  0.70838772
   0.86156737  0.40920705  0.56605193
   0.19316114  0.17148441  0.15479057
   0.46273224  0.16540663  0.71496691
   0.77768366  0.20666383  0.26146971
   0.20975248  0.74160545  0.66501051
   0.82827960  0.43878651  0.85528434
   0.50094059  0.37918874  0.49098510
   0.60612325  0.37952509  0.03555436
   0.46774749  0.98997339  0.49046316
   0.97871161  0.38376200  0.18049114
   0.99796486  0.71151759  0.80136138
   0.21242017  0.83211878  0.96891684
   0.76229422  0.14487557  0.96646650
   0.64122145  0.74458733  0.78473570
   0.72458281  0.95262986  0.83111216
   0.60912147  0.33523079  0.82730681
   0.49707710  0.17667052  0.01610454
   0.42166991  0.57041839  0.72506887
   0.95419481  0.19031337  0.47457359
   0.04307484  0.96229580  0.90167032
   0.85029251  0.64121636  0.46678576
   0.96901041  0.82174649  0.46882978
   0.58840540  0.17740652  0.41528709
   0.41496818  0.46300834  0.95230651
 
 position of ions in cartesian coordinates  (Angst):
   4.89976262  7.27112807  3.23071844
   5.39468254 11.50584783  4.40229873
   9.98360419 10.83266945  0.49140512
   2.31282536  9.93917798  4.86679047
   2.60970122  0.09422984  5.32898061
   3.26682581 12.07847734  9.56086805
   5.57002503  9.36829437  4.15311841
   9.75105860 11.87877786  5.83470817
   4.51645275  2.77197611  2.75615635
   3.63248587  2.30622842  6.50255015
   0.06609419  2.80452778 11.63545981
   8.48875283  6.70861862  7.09791591
   9.04211005  3.31975706  9.40480804
  11.22565268  0.42792301  4.78990517
   3.74619183  9.10654783 11.27108055
   8.57468184  7.79239250  2.85335698
   7.16721430  9.79605642  8.09916930
   7.82800345 11.56696868  1.21008682
   6.95247722  9.72241050  0.32998908
  11.71956548  1.30112775  1.59731903
   7.44197449  4.82643612  2.43734828
   4.63945859 12.42577343  0.92751947
  10.37528747  5.52781950  4.93321925
  10.16357748  6.96723243  9.36750885
   5.19114884  0.82016970 10.15956092
   3.82519155  4.11434788 12.02615759
   1.41550016  9.95020076  2.53320346
   2.47205216  2.79985833 10.23284716
   0.27135229  1.72927996  9.03781161
  11.81927465  8.98420968 11.68349466
   3.23152819  4.87343862  7.43946172
   8.84200402  8.01784200  0.39619414
   5.36710967  6.22112975  2.26263258
   4.37058166 11.03301661  3.21244284
   9.65022088 10.87404609  2.11746808
   0.98714772 10.65140082  4.64813863
   2.60763850  0.43064086  6.86714418
   1.83401504 11.84481972  9.48746524
   4.98860635  8.42724220  5.17547910
   8.74432054 10.88596662  6.46416841
   5.72931745  2.66757002  3.66469189
   4.45513776  2.90327221  7.74866193
  11.13570811  2.65876718 12.16813232
   7.11124775  6.40758215  6.53711806
  10.50956219  2.66788535  9.02094471
   9.97158759  1.07498297  4.21016006
   4.60785997  8.23608940 10.22014683
   7.65566840  8.38982184  3.81224811
   6.96066184  9.05185004  6.81627116
   6.50700520 11.58261394  2.02488234
   6.17504103  8.70870461 11.92175660
  12.39727025  0.18459899  0.71637736
   8.21882627  5.39163532  3.58516357
   3.40467510  0.59964344  1.56462292
  10.60949495  5.60333152  3.29348191
   9.43217408  8.40114615  9.02745527
   5.22110484 11.85290355 10.98336288
   4.56225275  2.81576136 12.23710146
   1.62682013  8.54426223  1.93008996
   2.22079309  2.58173610  8.68519827
  11.87162597  1.52943829  7.80133715
  12.14275702  9.52301044  0.78051038
   3.04886117  6.35803345  6.89670071
  10.36076071  8.00072590  0.59841285
   4.29826874  4.48809127  5.06304363
  12.19717951  7.30905777  5.17600547
   2.83950709  8.68885476  6.73306721
   2.09682276  4.09413460  4.37934995
   1.33626056  6.10501841  1.81377354
   1.44358323  5.80985253  8.53194484
   8.86970056  0.08290976  7.65593413
  11.50006723 11.92239110  8.88355827
   6.34956607  1.59487188  8.28112402
   9.84611037  3.41704805  3.83596898
   1.84161661  9.08492075  8.83165191
  10.47375635  5.83410449 11.52950668
   6.76687049  4.08660275  5.49814352
   8.24642834  5.40313451  0.58910626
  10.23671009  4.31845829  7.31175636
   1.54849331  1.73828004  1.66158441
  11.84668668  8.04033675  9.62872256
   2.91660617 11.18174898  0.16589235
   9.45349442  0.97111431 11.46931142
   8.27853618 10.11049185 10.12216530
   8.44769822 12.18647802  9.54907542
   7.89962494  5.08510523 10.09041082
   6.09579249 11.52869358  6.65528380
   0.15986093  4.25635803  3.03030094
  11.30682313  3.13603047  6.10920114
   1.27407317 11.27939220 11.50182332
  10.25104682  7.82555829  6.73286325
  12.28407015 10.50376020  6.66585292
   7.94540356  2.01804092  4.43867145
   5.36096142  5.57217947 10.86841911
   6.27758998  2.36751346  1.16036336
   4.57954174  6.60612312  8.50330060
  11.48754427  5.12843571  7.67601045
   2.71753759  2.67741354  1.17484054
   6.29811212  2.79770227  9.24311035
   8.90383457  2.95231941  2.75109017
   2.93618657 10.15255631  8.29649770
  11.07132577  4.91195696 10.42900052
   6.06856341  4.11072160  6.86647761
   6.74528057  5.33402467  0.24511877
   4.87480643 12.38990334  6.32118370
  12.22632216  4.15601001  1.49100447
  11.87264751  9.55624906  9.46922220
   2.01101978  9.94872767  0.27361549
   8.56385630  2.19619610 12.01157489
   7.53119594  8.78842074 10.51079912
   9.76316258 11.44804030  9.88920470
   7.47388856  4.10438964 11.24277040
   6.06923258  1.26017631  0.13261668
   5.89380769  7.28017476  8.32828698
   0.14879377  2.78597116  5.28127574
  12.26892455 11.28930134 11.17409185
   9.81859903  8.26446282  5.16966308
  11.56869482  9.31190524  5.90107865
   6.94061349  1.31428211  5.23198966
   4.71324956  6.62841640 11.82341338
   8.64668465  1.44647608  8.24216781
  10.52929447 11.09581251  8.02705227
   3.79419511  5.47642509  4.12511177
   0.69928102  6.83257739  3.91451840
   1.89497207  7.90696774  5.56544904
   1.76746706  2.94932278  3.42433989
   2.91498667  6.67083993  1.93181561
   0.73786101  4.69984899  9.25692195
   4.51089190  6.48789698  2.68195386
   5.21446042 10.89302033  3.65062003
   9.55001132 11.30509177  1.21195552
   1.90979403 10.63489311  4.27496250
   3.01443184  0.64327035  6.04285961
   2.55291076 12.02376638  8.86078076
   5.58800010  8.40268387  4.39960623
   9.54592143 11.32792521  6.66308436
   5.32216566  2.25827224  2.83563931
   3.79768667  3.14188925  7.03442037
  11.75868750  3.37563922 11.85776701
   7.67568195  7.12855924  6.81108429
   9.55320284  2.82384195  8.69190893
  10.29545849  0.17393428  4.54530979
   4.54689225  8.54931052 11.11461411
   8.61233276  8.49938024  3.53576177
   6.89802279  9.95682181  7.16345862
   6.86419279 11.63861404  1.11226823
   7.00412667  8.82688402 12.42695506
   0.12880011  0.77183083  1.54058710
   7.26730329  5.20704826  3.31957038
   3.78518148 12.20157602  1.32264484
  10.11885148  5.16590566  4.02554653
  10.13492379  7.78312332  8.75532554
   4.72049816  0.22860772 10.80877955
   3.67631960  3.14634778 12.01519496
   1.15808923  9.36976223  1.79908259
   1.79416530  2.75187257  9.54643661
  11.81682688  1.35832054  8.75087783
  11.41518474  9.30038877  0.13341736
   3.05543375  5.80928999  7.70196332
   9.54426688  7.47032243  0.82137096
   8.15499242  0.60177999  8.12997023
  11.05257761 11.02027315  8.88562857
   3.46131791  4.80098948  4.68670147
   0.53125498  6.75858333  4.85290740
   2.80305072  8.29898611  5.83176871
   1.35728110  3.49896187  4.10724197
   1.96932608  6.89150825  1.86878529
   0.49971143  5.52623020  8.80455097
  10.70842084  5.08603442  7.03545944
   2.40079981  2.13137973  1.92389199
   5.75129901  2.05583900  8.88632372
   9.66583021  2.56862474  3.24980703
   2.60701357  9.21741414  8.26541563
  10.29468715  5.45367753 10.63032906
   6.22619059  4.71293685  6.10245381
   7.53350587  4.71711734  0.44190514
   5.81363355 12.30437926  6.09596662
  12.16440660  4.76977790  2.24332438
  12.40370524  8.84345213  9.96012059
   2.64017029 10.34240432 12.04266740
   9.47455486  1.80065846 12.01221213
   7.96974140  9.25447592  9.75348002
   9.00583975 11.84023653 10.32989304
   7.57077075  4.16658349 10.28259634
   6.17817128  2.19583789  0.20016333
   5.24093531  7.08973017  9.01188099
  11.85968729  2.36540488  5.89847515
   0.53537719 11.96037450 11.20686041
  10.56828561  7.96967814  5.80168021
  12.04383039 10.21348712  5.82708534
   7.31329072  2.20498564  5.16160324
   5.15763951  5.75473066 11.83621761
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   98745
 k-point   2 :   0.5000 0.5000 0.5000  plane waves:   98728

 maximum and minimum number of plane-waves per node :     12393    12305

 maximum number of plane-waves:     98745
 maximum index in each direction: 
   IXMAX=   28   IYMAX=   28   IZMAX=   28
   IXMIN=  -29   IYMIN=  -29   IZMIN=  -29


 real space projection operators:
  total allocation   :      10038.81 KBytes
  max/ min on nodes  :       1358.60       1207.48


 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    68041. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4318. kBytes
   fftplans  :       6254. kBytes
   grid      :       9391. kBytes
   one-center:         73. kBytes
   wavefun   :      18005. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 57   NGY = 57   NGZ = 57
  (NGX  =180   NGY  =180   NGZ  =180)
  gives a total of 185193 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     512.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator           268
 Maximum index for augmentation-charges           140 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.143
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0128: real time      0.0131


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


    POTLOK:  cpu time      0.0718: real time      0.0736
    SETDIJ:  cpu time      0.0047: real time      0.0050
     EDDAV:  cpu time      4.4090: real time      4.4498
       DOS:  cpu time      0.0006: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4862: real time      4.5292

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.5052556E+04  (-0.2978360E+05)
 number of electron     512.0000000 magnetization 
 augmentation part      512.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       346.92223762
  Ewald energy   TEWEN  =    -12872.92311816
  -Hartree energ DENC   =    -12756.44558735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1956.20510356
  PAW double counting   =     22356.74727657   -22390.29116979
  entropy T*S    EENTRO =        -0.03876900
  eigenvalues    EBANDS =      -854.11259470
  atomic energy  EATOM  =     29266.49212746
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      5052.55550620 eV

  energy without entropy =     5052.59427521  energy(sigma->0) =     5052.57489070


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




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


     EDDAV:  cpu time      5.5338: real time      5.5809
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      5.5341: real time      5.5813

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.4910587E+04  (-0.4683769E+04)
 number of electron     512.0000000 magnetization 
 augmentation part      512.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       346.92223762
  Ewald energy   TEWEN  =    -12872.92311816
  -Hartree energ DENC   =    -12756.44558735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1956.20510356
  PAW double counting   =     22356.74727657   -22390.29116979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5764.73805361
  atomic energy  EATOM  =     29266.49212746
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       141.96881629 eV

  energy without entropy =      141.96881629  energy(sigma->0) =      141.96881629


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




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


     EDDAV:  cpu time      5.1085: real time      5.1498
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      5.1091: real time      5.1504

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1103971E+04  (-0.1089009E+04)
 number of electron     512.0000000 magnetization 
 augmentation part      512.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       346.92223762
  Ewald energy   TEWEN  =    -12872.92311816
  -Hartree energ DENC   =    -12756.44558735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1956.20510356
  PAW double counting   =     22356.74727657   -22390.29116979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6868.70897853
  atomic energy  EATOM  =     29266.49212746
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -962.00210863 eV

  energy without entropy =     -962.00210863  energy(sigma->0) =     -962.00210863


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




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


     EDDAV:  cpu time      5.0589: real time      5.0992
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      5.0595: real time      5.0998

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5215116E+02  (-0.5180677E+02)
 number of electron     512.0000000 magnetization 
 augmentation part      512.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       346.92223762
  Ewald energy   TEWEN  =    -12872.92311816
  -Hartree energ DENC   =    -12756.44558735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1956.20510356
  PAW double counting   =     22356.74727657   -22390.29116979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6920.86013614
  atomic energy  EATOM  =     29266.49212746
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.15326624 eV

  energy without entropy =    -1014.15326624  energy(sigma->0) =    -1014.15326624


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




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


     EDDAV:  cpu time      5.6342: real time      5.6824
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1215: real time      0.1232
    MIXING:  cpu time      0.0014: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      5.7576: real time      5.8080

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.1968431E+01  (-0.1966092E+01)
 number of electron     511.9999896 magnetization 
 augmentation part        9.7539412 magnetization 

 Broyden mixing:
  rms(total) = 0.59729E+01    rms(broyden)= 0.59643E+01
  rms(prec ) = 0.71950E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       346.92223762
  Ewald energy   TEWEN  =    -12872.92311816
  -Hartree energ DENC   =    -12756.44558735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1956.20510356
  PAW double counting   =     22356.74727657   -22390.29116979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6922.82856677
  atomic energy  EATOM  =     29266.49212746
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.12169687 eV

  energy without entropy =    -1016.12169687  energy(sigma->0) =    -1016.12169687


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




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


    POTLOK:  cpu time      0.0584: real time      0.0586
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      4.9029: real time      4.9411
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.1103: real time      0.1108
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      5.0773: real time      5.1163

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1252864E+02  (-0.1557711E+03)
 number of electron     511.9999961 magnetization 
 augmentation part        4.0220367 magnetization 

 Broyden mixing:
  rms(total) = 0.73143E+01    rms(broyden)= 0.73134E+01
  rms(prec ) = 0.84725E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4419
  0.4419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       346.92223762
  Ewald energy   TEWEN  =    -12872.92311816
  -Hartree energ DENC   =    -15751.92019141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2134.32625801
  PAW double counting   =     25057.92499213   -25090.88425487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4118.58839160
  atomic energy  EATOM  =     29266.49212746
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1028.65034082 eV

  energy without entropy =    -1028.65034082  energy(sigma->0) =    -1028.65034082


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




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


    POTLOK:  cpu time      0.0617: real time      0.0620
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      5.1909: real time      5.2308
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1190: real time      0.1198
    MIXING:  cpu time      0.0026: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.3788: real time      5.4202

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1026260E+03  (-0.4232435E+02)
 number of electron     511.9999927 magnetization 
 augmentation part        7.1414196 magnetization 

 Broyden mixing:
  rms(total) = 0.10589E+01    rms(broyden)= 0.10572E+01
  rms(prec ) = 0.11414E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9228
  1.3598  0.4859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       346.92223762
  Ewald energy   TEWEN  =    -12872.92311816
  -Hartree energ DENC   =    -14381.10727808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2054.80006124
  PAW double counting   =     22668.00734018   -22700.08392407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5308.13182849
  atomic energy  EATOM  =     29266.49212746
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -926.02438230 eV

  energy without entropy =     -926.02438230  energy(sigma->0) =     -926.02438230


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




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


    POTLOK:  cpu time      0.0583: real time      0.0586
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      5.0087: real time      5.0470
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.1190: real time      0.1198
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      5.1916: real time      5.2311

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2111009E+01  (-0.3288718E+01)
 number of electron     511.9999924 magnetization 
 augmentation part        7.3831568 magnetization 

 Broyden mixing:
  rms(total) = 0.67264E+00    rms(broyden)= 0.67230E+00
  rms(prec ) = 0.76010E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7735
  1.3156  0.5025  0.5025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       346.92223762
  Ewald energy   TEWEN  =    -12872.92311816
  -Hartree energ DENC   =    -14402.56151052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2059.29040867
  PAW double counting   =     21559.68080614   -21590.55232473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5294.48401815
  atomic energy  EATOM  =     29266.49212746
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -928.13539167 eV

  energy without entropy =     -928.13539167  energy(sigma->0) =     -928.13539167


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




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


    POTLOK:  cpu time      0.0548: real time      0.0556
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      5.4260: real time      5.4673
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.1075: real time      0.1080
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      5.5939: real time      5.6366

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.6410234E+00  (-0.2167484E+00)
 number of electron     511.9999925 magnetization 
 augmentation part        7.3014803 magnetization 

 Broyden mixing:
  rms(total) = 0.32729E+00    rms(broyden)= 0.32726E+00
  rms(prec ) = 0.35991E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  1.2852  0.4861  0.6665  0.6665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       346.92223762
  Ewald energy   TEWEN  =    -12872.92311816
  -Hartree energ DENC   =    -14410.51421930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2059.19371693
  PAW double counting   =     21541.84944885   -21572.66355198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5285.85100967
  atomic energy  EATOM  =     29266.49212746
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -927.49436826 eV

  energy without entropy =     -927.49436826  energy(sigma->0) =     -927.49436826


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




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


    POTLOK:  cpu time      0.0737: real time      0.0741
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      4.9845: real time      5.0229
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1147: real time      0.1153
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      5.1789: real time      5.2183

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.4028767E-01  (-0.9173371E-01)
 number of electron     511.9999925 magnetization 
 augmentation part        7.2436027 magnetization 

 Broyden mixing:
  rms(total) = 0.15469E+00    rms(broyden)= 0.15466E+00
  rms(prec ) = 0.16723E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  1.1412  1.1412  0.4963  0.5979  0.5979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       346.92223762
  Ewald energy   TEWEN  =    -12872.92311816
  -Hartree energ DENC   =    -14425.00588072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2059.67974690
  PAW double counting   =     21475.13363567   -21505.87363896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5271.87919040
  atomic energy  EATOM  =     29266.49212746
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -927.45408058 eV

  energy without entropy =     -927.45408058  energy(sigma->0) =     -927.45408058


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




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


    POTLOK:  cpu time      0.0581: real time      0.0583
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      5.2406: real time      5.2822
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1127: real time      0.1132
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      5.4175: real time      5.4599

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1691766E-01  (-0.1647193E-01)
 number of electron     511.9999926 magnetization 
 augmentation part        7.2028032 magnetization 

 Broyden mixing:
  rms(total) = 0.58911E-01    rms(broyden)= 0.58890E-01
  rms(prec ) = 0.61996E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9274
  1.9763  1.1831  0.7079  0.5022  0.5973  0.5973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       346.92223762
  Ewald energy   TEWEN  =    -12872.92311816
  -Hartree energ DENC   =    -14432.20974037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2059.90736239
  PAW double counting   =     21392.19379000   -21422.84834212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5264.97147975
  atomic energy  EATOM  =     29266.49212746
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -927.43716292 eV

  energy without entropy =     -927.43716292  energy(sigma->0) =     -927.43716292


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




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


    POTLOK:  cpu time      0.0545: real time      0.0547
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      4.9144: real time      4.9525
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1227: real time      0.1236
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      5.0976: real time      5.1368

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.2484222E-02  (-0.4337922E-02)
 number of electron     511.9999926 magnetization 
 augmentation part        7.2003596 magnetization 

 Broyden mixing:
  rms(total) = 0.42301E-01    rms(broyden)= 0.42294E-01
  rms(prec ) = 0.48020E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8858
  2.0086  1.1349  0.7155  0.7155  0.4931  0.5665  0.5665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       346.92223762
  Ewald energy   TEWEN  =    -12872.92311816
  -Hartree energ DENC   =    -14434.71696016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2060.04153567
  PAW double counting   =     21270.73856897   -21301.28440860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5262.70962995
  atomic energy  EATOM  =     29266.49212746
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -927.43964715 eV

  energy without entropy =     -927.43964715  energy(sigma->0) =     -927.43964715


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




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


    POTLOK:  cpu time      0.0585: real time      0.0588
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      5.1035: real time      5.1425
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1217: real time      0.1227
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      5.2898: real time      5.3302

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2422635E-02  (-0.8602242E-03)
 number of electron     511.9999926 magnetization 
 augmentation part        7.2082762 magnetization 

 Broyden mixing:
  rms(total) = 0.18730E-01    rms(broyden)= 0.18726E-01
  rms(prec ) = 0.21164E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8965
  1.9860  1.1580  0.8746  0.8746  0.5783  0.5783  0.4990  0.6232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       346.92223762
  Ewald energy   TEWEN  =    -12872.92311816
  -Hartree energ DENC   =    -14432.55541368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2059.95399861
  PAW double counting   =     21262.89137866   -21293.43175800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5264.78667702
  atomic energy  EATOM  =     29266.49212746
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -927.43722451 eV

  energy without entropy =     -927.43722451  energy(sigma->0) =     -927.43722451


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




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


    POTLOK:  cpu time      0.0703: real time      0.0707
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      5.0541: real time      5.0911
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1078: real time      0.1083
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      5.2383: real time      5.2762

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1912837E-03  (-0.4617031E-03)
 number of electron     511.9999926 magnetization 
 augmentation part        7.2144636 magnetization 

 Broyden mixing:
  rms(total) = 0.62585E-02    rms(broyden)= 0.62535E-02
  rms(prec ) = 0.71407E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8683
  1.9761  1.1844  0.9549  0.9549  0.5654  0.5654  0.4983  0.5576  0.5576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       346.92223762
  Ewald energy   TEWEN  =    -12872.92311816
  -Hartree energ DENC   =    -14430.93406871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2059.87305717
  PAW double counting   =     21260.99979464   -21291.53838329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5266.32867996
  atomic energy  EATOM  =     29266.49212746
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -927.43703323 eV

  energy without entropy =     -927.43703323  energy(sigma->0) =     -927.43703323


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




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


    POTLOK:  cpu time      0.0618: real time      0.0621
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      5.1254: real time      5.1645
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1009: real time      0.1015
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.2945: real time      5.3345

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4710202E-04  (-0.3914550E-04)
 number of electron     511.9999926 magnetization 
 augmentation part        7.2150268 magnetization 

 Broyden mixing:
  rms(total) = 0.29062E-02    rms(broyden)= 0.29053E-02
  rms(prec ) = 0.32727E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8588
  1.9818  1.1853  0.9769  0.9769  0.6459  0.4980  0.5865  0.5865  0.5751  0.5751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       346.92223762
  Ewald energy   TEWEN  =    -12872.92311816
  -Hartree energ DENC   =    -14430.69348560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2059.86164385
  PAW double counting   =     21260.88447986   -21291.42214014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5266.55873102
  atomic energy  EATOM  =     29266.49212746
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -927.43698612 eV

  energy without entropy =     -927.43698612  energy(sigma->0) =     -927.43698612


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




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


    POTLOK:  cpu time      0.0666: real time      0.0671
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      5.0137: real time      5.0518
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.1088: real time      0.1094
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.1955: real time      5.2346

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.8387797E-06  (-0.1316267E-04)
 number of electron     511.9999926 magnetization 
 augmentation part        7.2150024 magnetization 

 Broyden mixing:
  rms(total) = 0.11388E-02    rms(broyden)= 0.11380E-02
  rms(prec ) = 0.12828E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8509
  1.9854  1.0954  1.0954  0.8973  0.8973  0.5759  0.5759  0.4986  0.6233  0.5578
  0.5578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       346.92223762
  Ewald energy   TEWEN  =    -12872.92311816
  -Hartree energ DENC   =    -14430.75467462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2059.86552592
  PAW double counting   =     21260.68496826   -21291.22191752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5266.50213425
  atomic energy  EATOM  =     29266.49212746
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -927.43698529 eV

  energy without entropy =     -927.43698529  energy(sigma->0) =     -927.43698529


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




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


    POTLOK:  cpu time      0.0545: real time      0.0548
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      5.0853: real time      5.1261
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.1189: real time      0.1196
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.2649: real time      5.3067

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1282620E-05  (-0.1928279E-05)
 number of electron     511.9999926 magnetization 
 augmentation part        7.2148503 magnetization 

 Broyden mixing:
  rms(total) = 0.65242E-03    rms(broyden)= 0.65217E-03
  rms(prec ) = 0.72521E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8538
  1.9852  1.2040  1.2040  0.8805  0.8805  0.6741  0.6741  0.4982  0.5668  0.5668
  0.5554  0.5554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       346.92223762
  Ewald energy   TEWEN  =    -12872.92311816
  -Hartree energ DENC   =    -14430.82692308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2059.86979078
  PAW double counting   =     21260.70680359   -21291.24327584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5266.43462638
  atomic energy  EATOM  =     29266.49212746
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -927.43698400 eV

  energy without entropy =     -927.43698400  energy(sigma->0) =     -927.43698400


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




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


    POTLOK:  cpu time      0.0647: real time      0.0650
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      4.5463: real time      4.5798
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      4.6154: real time      4.6493

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.7000417E-06  (-0.4352569E-06)
 number of electron     511.9999926 magnetization 
 augmentation part        7.2148503 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       346.92223762
  Ewald energy   TEWEN  =    -12872.92311816
  -Hartree energ DENC   =    -14430.82432652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2059.86969346
  PAW double counting   =     21260.67714825   -21291.21334998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5266.43739542
  atomic energy  EATOM  =     29266.49212746
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -927.43698330 eV

  energy without entropy =     -927.43698330  energy(sigma->0) =     -927.43698330


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




 average (electrostatic) potential at core
  the test charge radii are     0.4325  0.4610
  (the norm of the test charge is              1.0000)
       1 -43.2084       2 -44.0675       3 -44.0771       4 -43.4186       5 -44.5063
       6 -43.9578       7 -43.3776       8 -43.2050       9 -44.6322      10 -43.9055
      11 -44.4404      12 -44.4893      13 -43.5439      14 -43.8975      15 -43.5763
      16 -43.7760      17 -43.9648      18 -43.4549      19 -44.0252      20 -44.1671
      21 -43.9914      22 -44.4815      23 -43.8494      24 -43.5314      25 -43.9784
      26 -44.1717      27 -43.7835      28 -44.6062      29 -44.1017      30 -43.2869
      31 -43.9435      32 -43.4801      33 -44.1295      34 -44.5026      35 -43.7704
      36 -43.3920      37 -45.0880      38 -44.4085      39 -44.0406      40 -44.7204
      41 -43.9905      42 -44.0183      43 -43.5999      44 -44.2150      45 -43.5150
      46 -43.4739      47 -43.9783      48 -43.5703      49 -44.2567      50 -43.7456
      51 -43.7502      52 -43.7252      53 -43.5242      54 -44.3330      55 -44.1490
      56 -43.8472      57 -44.7205      58 -43.9274      59 -43.7546      60 -44.6450
      61 -44.5081      62 -43.4652      63 -44.1606      64 -43.0565      65 -44.0785
      66 -43.5026      67 -43.2623      68 -43.1377      69 -43.4981      70 -43.1510
      71 -43.3449      72 -44.0012      73 -44.7957      74 -43.4239      75 -44.2319
      76 -44.0935      77 -43.6918      78 -44.5084      79 -44.3042      80 -43.8815
      81 -43.3277      82 -43.2828      83 -43.3039      84 -43.9838      85 -42.9791
      86 -44.4711      87 -43.8381      88 -42.8726      89 -44.0142      90 -43.2972
      91 -44.0383      92 -44.6995      93 -44.3819      94 -44.4395      95 -44.0765
      96 -44.1660      97 -43.2835      98 -44.0158      99 -44.6909     100 -44.5004
     101 -43.9205     102 -44.3042     103 -44.3768     104 -44.1067     105 -44.3035
     106 -43.7736     107 -43.3704     108 -43.7369     109 -43.6585     110 -44.1344
     111 -43.7528     112 -44.2963     113 -44.6802     114 -44.5210     115 -42.9711
     116 -44.4584     117 -43.7173     118 -42.9759     119 -44.3241     120 -44.3861
     121 -43.3699     122 -43.8857     123 -44.2416     124 -44.0934     125 -43.0600
     126 -43.6440     127 -43.6426     128 -43.9832     129-118.2443     130-118.3509
     131-117.9683     132-117.8765     133-118.7722     134-118.4434     135-118.0243
     136-118.1320     137-118.4496     138-118.3131     139-118.1277     140-118.1704
     141-118.0931     142-118.1526     143-117.8598     144-117.9969     145-118.3071
     146-117.7766     147-117.9033     148-118.4388     149-117.9530     150-118.2193
     151-118.3949     152-118.0121     153-118.4199     154-118.2347     155-117.8830
     156-118.6328     157-118.5969     158-117.9160     159-118.3180     160-117.6050
     161-117.6490     162-118.5142     163-117.9817     164-117.7326     165-117.5487
     166-117.6012     167-117.7991     168-117.8906     169-117.8328     170-118.1364
     171-119.0147     172-118.5373     173-118.0749     174-118.2986     175-118.4474
     176-118.8671     177-118.3277     178-117.7461     179-118.0420     180-118.2220
     181-117.6769     182-118.3629     183-117.5759     184-118.5019     185-118.2737
     186-118.3228     187-117.9105     188-118.2876     189-118.4471     190-117.5765
     191-118.4141     192-118.8117
 
 
 
 E-fermi :  -2.7737     XC(G=0):  -6.5430     alpha+bet : -4.5215

 Fermi energy:        -2.7737097310

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.6804      2.00000
      2     -22.5419      2.00000
      3     -22.5172      2.00000
      4     -22.4603      2.00000
      5     -22.3739      2.00000
      6     -22.3517      2.00000
      7     -22.3034      2.00000
      8     -22.2546      2.00000
      9     -22.2329      2.00000
     10     -22.1900      2.00000
     11     -22.1764      2.00000
     12     -22.1667      2.00000
     13     -22.1629      2.00000
     14     -22.1432      2.00000
     15     -22.1147      2.00000
     16     -22.0610      2.00000
     17     -22.0228      2.00000
     18     -21.9996      2.00000
     19     -21.9856      2.00000
     20     -21.9749      2.00000
     21     -21.9555      2.00000
     22     -21.9522      2.00000
     23     -21.9216      2.00000
     24     -21.9091      2.00000
     25     -21.8919      2.00000
     26     -21.8730      2.00000
     27     -21.8578      2.00000
     28     -21.8220      2.00000
     29     -21.7905      2.00000
     30     -21.7742      2.00000
     31     -21.7484      2.00000
     32     -21.7359      2.00000
     33     -21.7197      2.00000
     34     -21.7133      2.00000
     35     -21.7035      2.00000
     36     -21.6795      2.00000
     37     -21.6197      2.00000
     38     -21.6019      2.00000
     39     -21.5931      2.00000
     40     -21.5864      2.00000
     41     -21.5449      2.00000
     42     -21.5150      2.00000
     43     -21.4943      2.00000
     44     -21.4815      2.00000
     45     -21.4554      2.00000
     46     -21.4401      2.00000
     47     -21.4066      2.00000
     48     -21.3738      2.00000
     49     -21.3655      2.00000
     50     -21.3470      2.00000
     51     -21.3255      2.00000
     52     -21.2943      2.00000
     53     -21.2844      2.00000
     54     -21.2350      2.00000
     55     -21.1968      2.00000
     56     -21.1791      2.00000
     57     -21.1681      2.00000
     58     -21.0989      2.00000
     59     -21.0726      2.00000
     60     -21.0637      2.00000
     61     -20.9670      2.00000
     62     -20.8983      2.00000
     63     -20.8843      2.00000
     64     -20.7844      2.00000
     65     -10.4963      2.00000
     66     -10.3385      2.00000
     67     -10.2582      2.00000
     68     -10.2421      2.00000
     69     -10.2092      2.00000
     70     -10.1782      2.00000
     71     -10.0237      2.00000
     72     -10.0083      2.00000
     73      -9.9910      2.00000
     74      -9.9744      2.00000
     75      -9.9594      2.00000
     76      -9.9328      2.00000
     77      -9.9167      2.00000
     78      -9.9005      2.00000
     79      -9.8790      2.00000
     80      -9.8384      2.00000
     81      -9.8095      2.00000
     82      -9.7794      2.00000
     83      -9.7428      2.00000
     84      -9.7325      2.00000
     85      -9.7127      2.00000
     86      -9.6833      2.00000
     87      -9.6790      2.00000
     88      -9.6580      2.00000
     89      -9.6549      2.00000
     90      -9.6321      2.00000
     91      -9.6173      2.00000
     92      -9.6079      2.00000
     93      -9.5552      2.00000
     94      -9.5220      2.00000
     95      -9.4860      2.00000
     96      -9.4606      2.00000
     97      -9.4434      2.00000
     98      -9.4399      2.00000
     99      -9.4311      2.00000
    100      -9.4154      2.00000
    101      -9.3610      2.00000
    102      -9.3479      2.00000
    103      -9.3313      2.00000
    104      -9.3186      2.00000
    105      -9.3002      2.00000
    106      -9.2833      2.00000
    107      -9.2480      2.00000
    108      -9.2170      2.00000
    109      -9.2009      2.00000
    110      -9.1823      2.00000
    111      -9.1544      2.00000
    112      -9.1394      2.00000
    113      -9.1109      2.00000
    114      -9.0899      2.00000
    115      -9.0438      2.00000
    116      -8.9935      2.00000
    117      -8.9731      2.00000
    118      -8.9201      2.00000
    119      -8.8995      2.00000
    120      -8.8596      2.00000
    121      -8.8248      2.00000
    122      -8.8061      2.00000
    123      -8.7865      2.00000
    124      -8.7732      2.00000
    125      -8.7520      2.00000
    126      -8.7255      2.00000
    127      -8.6571      2.00000
    128      -8.4661      2.00000
    129      -7.5437      2.00000
    130      -7.2493      2.00000
    131      -7.2347      2.00000
    132      -7.1981      2.00000
    133      -7.1667      2.00000
    134      -7.1285      2.00000
    135      -7.1045      2.00000
    136      -7.0704      2.00000
    137      -7.0049      2.00000
    138      -6.9652      2.00000
    139      -6.9141      2.00000
    140      -6.8542      2.00000
    141      -6.8320      2.00000
    142      -6.7677      2.00000
    143      -6.7300      2.00000
    144      -6.6436      2.00000
    145      -6.6073      2.00000
    146      -6.5733      2.00000
    147      -6.5267      2.00000
    148      -6.5088      2.00000
    149      -6.4803      2.00000
    150      -6.4524      2.00000
    151      -6.4491      2.00000
    152      -6.4215      2.00000
    153      -6.3677      2.00000
    154      -6.3476      2.00000
    155      -6.3150      2.00000
    156      -6.2677      2.00000
    157      -6.2451      2.00000
    158      -6.2179      2.00000
    159      -6.1806      2.00000
    160      -6.1724      2.00000
    161      -6.1086      2.00000
    162      -6.0897      2.00000
    163      -6.0876      2.00000
    164      -6.0558      2.00000
    165      -5.9917      2.00000
    166      -5.9697      2.00000
    167      -5.9617      2.00000
    168      -5.9519      2.00000
    169      -5.8790      2.00000
    170      -5.8483      2.00000
    171      -5.8291      2.00000
    172      -5.7678      2.00000
    173      -5.7335      2.00000
    174      -5.6984      2.00000
    175      -5.6448      2.00000
    176      -5.5878      2.00000
    177      -5.5786      2.00000
    178      -5.4900      2.00000
    179      -5.4561      2.00000
    180      -5.4442      2.00000
    181      -5.3895      2.00000
    182      -5.3440      2.00000
    183      -5.2962      2.00000
    184      -5.2517      2.00000
    185      -5.2356      2.00000
    186      -5.1884      2.00000
    187      -5.1357      2.00000
    188      -5.0431      2.00000
    189      -4.9750      2.00000
    190      -4.9224      2.00000
    191      -4.8011      2.00000
    192      -4.6644      2.00000
    193      -4.6175      2.00000
    194      -4.4976      2.00000
    195      -4.4476      2.00000
    196      -4.4386      2.00000
    197      -4.3547      2.00000
    198      -4.3197      2.00000
    199      -4.3086      2.00000
    200      -4.2808      2.00000
    201      -4.2708      2.00000
    202      -4.2536      2.00000
    203      -4.2193      2.00000
    204      -4.1795      2.00000
    205      -4.1687      2.00000
    206      -4.1432      2.00000
    207      -4.1269      2.00000
    208      -4.0995      2.00000
    209      -4.0844      2.00000
    210      -4.0730      2.00000
    211      -4.0590      2.00000
    212      -4.0433      2.00000
    213      -4.0313      2.00000
    214      -3.9985      2.00000
    215      -3.9892      2.00000
    216      -3.9719      2.00000
    217      -3.9418      2.00000
    218      -3.9364      2.00000
    219      -3.9146      2.00000
    220      -3.9013      2.00000
    221      -3.8779      2.00000
    222      -3.8711      2.00000
    223      -3.8627      2.00000
    224      -3.8528      2.00000
    225      -3.8175      2.00000
    226      -3.7950      2.00000
    227      -3.7803      2.00000
    228      -3.7718      2.00000
    229      -3.7689      2.00000
    230      -3.7485      2.00000
    231      -3.7190      2.00000
    232      -3.7174      2.00000
    233      -3.7001      2.00000
    234      -3.6730      2.00000
    235      -3.6572      2.00000
    236      -3.6402      2.00000
    237      -3.6386      2.00000
    238      -3.6256      2.00000
    239      -3.6116      2.00000
    240      -3.5898      2.00000
    241      -3.5813      2.00000
    242      -3.5698      2.00000
    243      -3.5543      2.00000
    244      -3.5072      2.00000
    245      -3.4949      2.00000
    246      -3.4594      2.00000
    247      -3.4017      2.00000
    248      -3.3769      2.00000
    249      -3.3669      2.00000
    250      -3.3518      2.00000
    251      -3.3350      2.00000
    252      -3.2711      2.00000
    253      -3.2321      2.00000
    254      -3.2038      2.00000
    255      -3.0951      2.00000
    256      -3.0452      2.00000
    257       1.4090      0.00000
    258       2.5565      0.00000
    259       2.6156      0.00000
    260       2.6968      0.00000
    261       2.8011      0.00000
    262       2.8664      0.00000
    263       3.0244      0.00000
    264       3.4591      0.00000
    265       3.5351      0.00000
    266       3.6203      0.00000
    267       3.6986      0.00000
    268       3.7213      0.00000
    269       3.7605      0.00000
    270       3.8040      0.00000
    271       3.8763      0.00000
    272       4.0166      0.00000
    273       4.0661      0.00000
    274       4.1268      0.00000
    275       4.2874      0.00000
    276       4.4820      0.00000
    277       4.5483      0.00000
    278       4.5849      0.00000
    279       4.6460      0.00000
    280       4.7397      0.00000
    281       4.7949      0.00000
    282       4.8586      0.00000
    283       4.9106      0.00000
    284       5.1006      0.00000
    285       5.1318      0.00000
    286       5.2608      0.00000
    287       5.3144      0.00000
    288       5.3871      0.00000
    289       5.4571      0.00000
    290       5.5647      0.00000
    291       5.6401      0.00000
    292       5.6728      0.00000
    293       5.7015      0.00000
    294       5.7262      0.00000
    295       5.8175      0.00000
    296       5.8618      0.00000
    297       5.9258      0.00000
    298       5.9506      0.00000
    299       5.9946      0.00000
    300       6.0295      0.00000
    301       6.0648      0.00000
    302       6.1282      0.00000
    303       6.1551      0.00000
    304       6.2117      0.00000
    305       6.2473      0.00000
    306       6.3124      0.00000
    307       6.3356      0.00000
    308       6.3790      0.00000
    309       6.4005      0.00000
    310       6.4827      0.00000
    311       6.5004      0.00000
    312       6.5019      0.00000
    313       6.5265      0.00000
    314       6.5555      0.00000
    315       6.6181      0.00000
    316       6.6622      0.00000
    317       6.6833      0.00000
    318       6.7065      0.00000
    319       6.7783      0.00000
    320       6.7892      0.00000
    321       6.8303      0.00000
    322       6.8819      0.00000
    323       6.9057      0.00000
    324       6.9746      0.00000
    325       6.9943      0.00000
    326       7.0256      0.00000
    327       7.0522      0.00000
    328       7.0753      0.00000
    329       7.1284      0.00000
    330       7.1707      0.00000
    331       7.2570      0.00000
    332       7.2785      0.00000
    333       7.3507      0.00000
    334       7.4068      0.00000
    335       7.4138      0.00000
    336       7.4539      0.00000
    337       7.4808      0.00000
    338       7.5630      0.00000
    339       7.5824      0.00000
    340       7.6153      0.00000
    341       7.6488      0.00000
    342       7.6640      0.00000
    343       7.7521      0.00000
    344       7.8163      0.00000
    345       7.8259      0.00000
    346       7.8469      0.00000
    347       7.8930      0.00000
    348       7.9575      0.00000
    349       7.9878      0.00000
    350       8.0029      0.00000
    351       8.0478      0.00000
    352       8.0648      0.00000
    353       8.1144      0.00000
    354       8.1377      0.00000
    355       8.1563      0.00000
    356       8.1885      0.00000
    357       8.2375      0.00000
    358       8.2880      0.00000
    359       8.3301      0.00000
    360       8.4339      0.00000

 k-point     2 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -22.6792      2.00000
      2     -22.5428      2.00000
      3     -22.5152      2.00000
      4     -22.4651      2.00000
      5     -22.3753      2.00000
      6     -22.3464      2.00000
      7     -22.3058      2.00000
      8     -22.2485      2.00000
      9     -22.2342      2.00000
     10     -22.2057      2.00000
     11     -22.1743      2.00000
     12     -22.1623      2.00000
     13     -22.1576      2.00000
     14     -22.1523      2.00000
     15     -22.1057      2.00000
     16     -22.0636      2.00000
     17     -22.0178      2.00000
     18     -22.0022      2.00000
     19     -21.9814      2.00000
     20     -21.9702      2.00000
     21     -21.9641      2.00000
     22     -21.9479      2.00000
     23     -21.9204      2.00000
     24     -21.9026      2.00000
     25     -21.8947      2.00000
     26     -21.8852      2.00000
     27     -21.8477      2.00000
     28     -21.8162      2.00000
     29     -21.8103      2.00000
     30     -21.7698      2.00000
     31     -21.7605      2.00000
     32     -21.7383      2.00000
     33     -21.7223      2.00000
     34     -21.7151      2.00000
     35     -21.6849      2.00000
     36     -21.6696      2.00000
     37     -21.6202      2.00000
     38     -21.6025      2.00000
     39     -21.5947      2.00000
     40     -21.5702      2.00000
     41     -21.5512      2.00000
     42     -21.5315      2.00000
     43     -21.5032      2.00000
     44     -21.4639      2.00000
     45     -21.4542      2.00000
     46     -21.4369      2.00000
     47     -21.4086      2.00000
     48     -21.3875      2.00000
     49     -21.3703      2.00000
     50     -21.3504      2.00000
     51     -21.3243      2.00000
     52     -21.2933      2.00000
     53     -21.2822      2.00000
     54     -21.2223      2.00000
     55     -21.1951      2.00000
     56     -21.1880      2.00000
     57     -21.1651      2.00000
     58     -21.0996      2.00000
     59     -21.0709      2.00000
     60     -21.0653      2.00000
     61     -20.9668      2.00000
     62     -20.8989      2.00000
     63     -20.8830      2.00000
     64     -20.7851      2.00000
     65     -10.4968      2.00000
     66     -10.3396      2.00000
     67     -10.2582      2.00000
     68     -10.2401      2.00000
     69     -10.2105      2.00000
     70     -10.1746      2.00000
     71     -10.0303      2.00000
     72     -10.0097      2.00000
     73      -9.9883      2.00000
     74      -9.9614      2.00000
     75      -9.9600      2.00000
     76      -9.9479      2.00000
     77      -9.9076      2.00000
     78      -9.9032      2.00000
     79      -9.8772      2.00000
     80      -9.8398      2.00000
     81      -9.8075      2.00000
     82      -9.7812      2.00000
     83      -9.7396      2.00000
     84      -9.7279      2.00000
     85      -9.7041      2.00000
     86      -9.6983      2.00000
     87      -9.6808      2.00000
     88      -9.6672      2.00000
     89      -9.6505      2.00000
     90      -9.6289      2.00000
     91      -9.6196      2.00000
     92      -9.5978      2.00000
     93      -9.5647      2.00000
     94      -9.5153      2.00000
     95      -9.4851      2.00000
     96      -9.4669      2.00000
     97      -9.4466      2.00000
     98      -9.4351      2.00000
     99      -9.4236      2.00000
    100      -9.4203      2.00000
    101      -9.3617      2.00000
    102      -9.3449      2.00000
    103      -9.3384      2.00000
    104      -9.3163      2.00000
    105      -9.2953      2.00000
    106      -9.2868      2.00000
    107      -9.2512      2.00000
    108      -9.2196      2.00000
    109      -9.1961      2.00000
    110      -9.1827      2.00000
    111      -9.1519      2.00000
    112      -9.1424      2.00000
    113      -9.1106      2.00000
    114      -9.0918      2.00000
    115      -9.0487      2.00000
    116      -8.9925      2.00000
    117      -8.9732      2.00000
    118      -8.9078      2.00000
    119      -8.8983      2.00000
    120      -8.8624      2.00000
    121      -8.8309      2.00000
    122      -8.8035      2.00000
    123      -8.7867      2.00000
    124      -8.7842      2.00000
    125      -8.7439      2.00000
    126      -8.7240      2.00000
    127      -8.6562      2.00000
    128      -8.4657      2.00000
    129      -7.5453      2.00000
    130      -7.2950      2.00000
    131      -7.2478      2.00000
    132      -7.2106      2.00000
    133      -7.1531      2.00000
    134      -7.1320      2.00000
    135      -7.0651      2.00000
    136      -7.0287      2.00000
    137      -6.9773      2.00000
    138      -6.9700      2.00000
    139      -6.9204      2.00000
    140      -6.8609      2.00000
    141      -6.8314      2.00000
    142      -6.7329      2.00000
    143      -6.6835      2.00000
    144      -6.6344      2.00000
    145      -6.6026      2.00000
    146      -6.5943      2.00000
    147      -6.5555      2.00000
    148      -6.5374      2.00000
    149      -6.5119      2.00000
    150      -6.4912      2.00000
    151      -6.4490      2.00000
    152      -6.4193      2.00000
    153      -6.3929      2.00000
    154      -6.3697      2.00000
    155      -6.3299      2.00000
    156      -6.3139      2.00000
    157      -6.2322      2.00000
    158      -6.1912      2.00000
    159      -6.1883      2.00000
    160      -6.1549      2.00000
    161      -6.1310      2.00000
    162      -6.1073      2.00000
    163      -6.0664      2.00000
    164      -6.0342      2.00000
    165      -5.9703      2.00000
    166      -5.9450      2.00000
    167      -5.9282      2.00000
    168      -5.8973      2.00000
    169      -5.8755      2.00000
    170      -5.8443      2.00000
    171      -5.8156      2.00000
    172      -5.7647      2.00000
    173      -5.7422      2.00000
    174      -5.7067      2.00000
    175      -5.6626      2.00000
    176      -5.6455      2.00000
    177      -5.5820      2.00000
    178      -5.5158      2.00000
    179      -5.4637      2.00000
    180      -5.4009      2.00000
    181      -5.3834      2.00000
    182      -5.3306      2.00000
    183      -5.2980      2.00000
    184      -5.2811      2.00000
    185      -5.1978      2.00000
    186      -5.1923      2.00000
    187      -5.1666      2.00000
    188      -5.0258      2.00000
    189      -4.9714      2.00000
    190      -4.9086      2.00000
    191      -4.7834      2.00000
    192      -4.6833      2.00000
    193      -4.6155      2.00000
    194      -4.4992      2.00000
    195      -4.4644      2.00000
    196      -4.4293      2.00000
    197      -4.3498      2.00000
    198      -4.3247      2.00000
    199      -4.2991      2.00000
    200      -4.2945      2.00000
    201      -4.2690      2.00000
    202      -4.2497      2.00000
    203      -4.2400      2.00000
    204      -4.1809      2.00000
    205      -4.1562      2.00000
    206      -4.1365      2.00000
    207      -4.1270      2.00000
    208      -4.0930      2.00000
    209      -4.0781      2.00000
    210      -4.0697      2.00000
    211      -4.0588      2.00000
    212      -4.0437      2.00000
    213      -4.0285      2.00000
    214      -4.0096      2.00000
    215      -3.9871      2.00000
    216      -3.9718      2.00000
    217      -3.9475      2.00000
    218      -3.9382      2.00000
    219      -3.9288      2.00000
    220      -3.8990      2.00000
    221      -3.8908      2.00000
    222      -3.8760      2.00000
    223      -3.8551      2.00000
    224      -3.8237      2.00000
    225      -3.8094      2.00000
    226      -3.8079      2.00000
    227      -3.7836      2.00000
    228      -3.7653      2.00000
    229      -3.7560      2.00000
    230      -3.7413      2.00000
    231      -3.7281      2.00000
    232      -3.7192      2.00000
    233      -3.7146      2.00000
    234      -3.6849      2.00000
    235      -3.6631      2.00000
    236      -3.6584      2.00000
    237      -3.6282      2.00000
    238      -3.6164      2.00000
    239      -3.6109      2.00000
    240      -3.5946      2.00000
    241      -3.5735      2.00000
    242      -3.5638      2.00000
    243      -3.5455      2.00000
    244      -3.5104      2.00000
    245      -3.4932      2.00000
    246      -3.4631      2.00000
    247      -3.4133      2.00000
    248      -3.3822      2.00000
    249      -3.3695      2.00000
    250      -3.3530      2.00000
    251      -3.3289      2.00000
    252      -3.2737      2.00000
    253      -3.2326      2.00000
    254      -3.2039      2.00000
    255      -3.0961      2.00000
    256      -3.0447      2.00000
    257       2.1653      0.00000
    258       2.2656      0.00000
    259       2.3536      0.00000
    260       2.4475      0.00000
    261       2.5698      0.00000
    262       2.6173      0.00000
    263       2.6541      0.00000
    264       2.7943      0.00000
    265       3.8885      0.00000
    266       4.0145      0.00000
    267       4.0290      0.00000
    268       4.0828      0.00000
    269       4.1257      0.00000
    270       4.1728      0.00000
    271       4.2222      0.00000
    272       4.3188      0.00000
    273       4.3597      0.00000
    274       4.3819      0.00000
    275       4.4441      0.00000
    276       4.4937      0.00000
    277       4.5440      0.00000
    278       4.5814      0.00000
    279       4.6204      0.00000
    280       4.6383      0.00000
    281       4.6694      0.00000
    282       4.7598      0.00000
    283       4.7988      0.00000
    284       4.8357      0.00000
    285       4.8936      0.00000
    286       4.9370      0.00000
    287       4.9626      0.00000
    288       5.1660      0.00000
    289       5.2967      0.00000
    290       5.4173      0.00000
    291       5.4963      0.00000
    292       5.5525      0.00000
    293       5.6276      0.00000
    294       5.6538      0.00000
    295       5.7194      0.00000
    296       5.7859      0.00000
    297       5.8185      0.00000
    298       5.9047      0.00000
    299       5.9349      0.00000
    300       5.9818      0.00000
    301       6.0085      0.00000
    302       6.0936      0.00000
    303       6.1273      0.00000
    304       6.1502      0.00000
    305       6.1987      0.00000
    306       6.2427      0.00000
    307       6.2767      0.00000
    308       6.3378      0.00000
    309       6.3772      0.00000
    310       6.4165      0.00000
    311       6.4680      0.00000
    312       6.5009      0.00000
    313       6.5476      0.00000
    314       6.6027      0.00000
    315       6.6314      0.00000
    316       6.6894      0.00000
    317       6.7370      0.00000
    318       6.8201      0.00000
    319       6.8620      0.00000
    320       6.9165      0.00000
    321       6.9726      0.00000
    322       6.9994      0.00000
    323       7.0178      0.00000
    324       7.1293      0.00000
    325       7.1365      0.00000
    326       7.1478      0.00000
    327       7.1883      0.00000
    328       7.2451      0.00000
    329       7.2944      0.00000
    330       7.3475      0.00000
    331       7.3632      0.00000
    332       7.4017      0.00000
    333       7.4670      0.00000
    334       7.4894      0.00000
    335       7.5026      0.00000
    336       7.5452      0.00000
    337       7.5659      0.00000
    338       7.5779      0.00000
    339       7.5999      0.00000
    340       7.6843      0.00000
    341       7.7081      0.00000
    342       7.7305      0.00000
    343       7.7490      0.00000
    344       7.7807      0.00000
    345       7.8355      0.00000
    346       7.8946      0.00000
    347       7.9087      0.00000
    348       7.9147      0.00000
    349       7.9751      0.00000
    350       8.0035      0.00000
    351       8.0376      0.00000
    352       8.0511      0.00000
    353       8.0855      0.00000
    354       8.1075      0.00000
    355       8.1560      0.00000
    356       8.1926      0.00000
    357       8.2154      0.00000
    358       8.2677      0.00000
    359       8.2918      0.00000
    360       8.3352      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
 -2.521  -5.358   0.001   0.000   0.000
 -5.358 -11.362   0.002   0.001   0.001
  0.001   0.002  -1.404   0.001   0.001
  0.000   0.001   0.001  -1.404   0.000
  0.000   0.001   0.001   0.000  -1.404
 total augmentation occupancy for first ion, spin component:            1
  3.806  -0.742  -0.220  -0.155  -0.107
 -0.742   0.166   0.043   0.030   0.021
 -0.220   0.043   0.020   0.009   0.007
 -0.155   0.030   0.009   0.013   0.006
 -0.107   0.021   0.007   0.006   0.008


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


    CHARGE:  cpu time      0.1033: real time      0.1038
    FORLOC:  cpu time      0.0290: real time      0.0293
    FORNL :  cpu time      0.5801: real time      0.5846
    STRESS:  cpu time      1.6838: real time      1.6965
    FORCOR:  cpu time      0.0743: real time      0.0750
    FORHAR:  cpu time      0.0418: real time      0.0422
    MIXING:  cpu time      0.0019: real time      0.0020
    OFIELD:  cpu time      0.0001: real time      0.0004

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 11
 DF rpbe      
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.5140
 VDW_SR       =    0.8720
 rs18     =    1.0000
 alpha6   =   14.0000
 alpha8   =   16.0000
 k1-k3    =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -11.52347

 E6    (eV) :    -9.9102
 E8    (eV) :    -1.6133
 % E8        : 14.00
    FORVDW:  cpu time      3.3648: real time      3.3848

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   346.92224   346.92224   346.92224
  Ewald   -3950.24568 -4194.66778 -4728.16654   111.02399   474.86806   -45.29815
  Hartree  4984.24358  4974.36085  4472.26824    57.56299   186.75118   -42.91697
  E(xc)   -2381.78295 -2383.96634 -2383.94301     0.45295     2.29359     0.33753
  Local  -10287.28157-10117.56302 -9064.07403  -157.18516  -556.70905    87.23596
  n-local -1373.47061 -1386.78352 -1382.28851     2.45157    15.02693     1.65797
  augment   -37.95242   -37.67707   -37.66650    -0.00999    -0.34239    -0.00136
  Kinetic 12686.31594 12782.16039 12755.61721   -17.52337  -120.18463    -8.02002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -14.61580   -14.93664   -14.43898    -0.08012     0.05548     0.12647
  -------------------------------------------------------------------------------------
  Total     -27.86729   -32.15088   -35.76988    -3.30713     1.75917    -6.87856
  in kB     -23.25395   -26.82841   -29.84830    -2.75965     1.46795    -5.73984
  external pressure =      -26.64 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     1920.03
      direct lattice vectors                 reciprocal lattice vectors
    12.429000000  0.000000000  0.000000000     0.080456996  0.000000000  0.000000000
     0.000000000 12.429000000  0.000000000     0.000000000  0.080456996  0.000000000
     0.000000000  0.000000000 12.429000000     0.000000000  0.000000000  0.080456996

  length of vectors
    12.429000000 12.429000000 12.429000000     0.080456996  0.080456996  0.080456996


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.188E+02 -.494E+02 -.186E+02   0.204E+02 0.537E+02 0.218E+02   -.243E+01 -.500E+01 -.355E+01   0.768E-04 0.844E-04 0.636E-04
   -.149E+02 -.415E+02 -.424E+02   0.161E+02 0.463E+02 0.483E+02   -.174E+01 -.478E+01 -.605E+01   0.148E-04 0.347E-04 0.311E-04
   -.305E+02 0.312E+02 0.481E+02   0.347E+02 -.361E+02 -.544E+02   -.382E+01 0.399E+01 0.666E+01   -.265E-04 -.371E-05 0.112E-04
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 -----------------------------------------------------------------------------------------------
   -.158E+03 0.139E+02 -.588E+02   -.185E-12 -.135E-12 0.711E-13   0.158E+03 -.140E+02 0.588E+02   -.309E-02 0.185E-02 0.145E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89976      7.27113      3.23072        -0.867079     -0.706409     -0.305340
      5.39468     11.50585      4.40230        -0.529811      0.082867     -0.184077
      9.98360     10.83267      0.49141         0.365869     -0.820160      0.339555
      2.31283      9.93918      4.86679        -0.054933      0.208223     -0.521237
      2.60970      0.09423      5.32898         0.058977      0.088634      0.459457
      3.26683     12.07848      9.56087         0.044985      0.357258     -0.766719
      5.57003      9.36829      4.15312        -0.188413     -0.084104     -0.430171
      9.75106     11.87878      5.83471         0.323478     -0.245209      0.149539
      4.51645      2.77198      2.75616        -0.724988      0.171049     -0.191346
      3.63249      2.30623      6.50255         0.097255      0.827007      0.520898
      0.06609      2.80453     11.63546         0.938109     -0.088951     -0.372404
      8.48875      6.70862      7.09792         0.525049     -0.219285      0.312104
      9.04211      3.31976      9.40481         0.680746     -0.566167     -0.573087
     11.22565      0.42792      4.78991        -0.838983     -0.377782     -0.122119
      3.74619      9.10655     11.27108         0.364113     -0.101078     -0.092683
      8.57468      7.79239      2.85336         0.919574      0.386095     -0.129940
      7.16721      9.79606      8.09917        -0.067642      0.184179     -0.015786
      7.82800     11.56697      1.21009         0.922649      0.098274     -0.177910
      6.95248      9.72241      0.32999        -0.048473      1.072307      0.456139
     11.71957      1.30113      1.59732         0.623545     -0.612683      0.116104
      7.44197      4.82644      2.43735        -0.470741     -0.069152     -0.174053
      4.63946     12.42577      0.92752         0.055932     -0.117984     -0.023763
     10.37529      5.52782      4.93322         0.000597     -0.256432     -1.431364
     10.16358      6.96723      9.36751        -0.491447      1.167123     -0.799829
      5.19115      0.82017     10.15956         0.057111     -0.551141      0.398718
      3.82519      4.11435     12.02616        -0.029735     -0.050513     -0.060771
      1.41550      9.95020      2.53320         0.129796      0.246973      0.501638
      2.47205      2.79986     10.23285         0.557632     -0.171325      0.252392
      0.27135      1.72928      9.03781        -0.665250     -0.460497      0.344008
     11.81927      8.98421     11.68349        -0.093284      0.569618      0.950297
      3.23153      4.87344      7.43946        -0.132384      0.364139     -0.378915
      8.84200      8.01784      0.39619         0.110450     -0.365931      0.327080
      5.36711      6.22113      2.26263        -0.810187     -0.251706      0.245080
      4.37058     11.03302      3.21244        -0.495560      0.591254      0.005248
      9.65022     10.87405      2.11747         0.366253      0.195088     -1.846824
      0.98715     10.65140      4.64814         0.268983     -0.117014     -0.089471
      2.60764      0.43064      6.86714        -0.849251     -0.698492      1.303966
      1.83402     11.84482      9.48747        -0.869284      0.082683     -0.150244
      4.98861      8.42724      5.17548        -0.020013     -0.450368     -0.302954
      8.74432     10.88597      6.46417        -1.790666     -1.164253     -0.111827
      5.72932      2.66757      3.66469        -0.245228     -0.783924     -1.129817
      4.45514      2.90327      7.74866        -0.548324     -0.290015     -0.690931
     11.13571      2.65877     12.16813        -0.461754      0.927107     -0.483343
      7.11125      6.40758      6.53712        -0.563649     -1.034227     -0.555593
     10.50956      2.66789      9.02094        -1.808890     -0.135536     -0.321363
      9.97159      1.07498      4.21016         0.181774     -1.123143      0.206628
      4.60786      8.23609     10.22015        -0.141556     -0.331762     -1.511438
      7.65567      8.38982      3.81225         0.908768      0.522625      0.383459
      6.96066      9.05185      6.81627         0.037316     -0.204629     -0.409965
      6.50701     11.58261      2.02488         0.000061     -0.177872     -0.265846
      6.17504      8.70870     11.92176        -0.583062     -0.011543      0.163076
     12.39727      0.18460      0.71638         0.504163      1.108472      1.285691
      8.21883      5.39164      3.58516        -0.862018     -0.038694      0.205777
      3.40468      0.59964      1.56462        -0.949677      1.832218      0.611142
     10.60949      5.60333      3.29348         0.218895     -0.343133      0.659805
      9.43217      8.40115      9.02746        -0.395793     -0.194775      0.629408
      5.22110     11.85290     10.98336         0.460695     -0.084650     -0.256967
      4.56225      2.81576     12.23710         0.811071     -0.560213      0.026530
      1.62682      8.54426      1.93009         0.271542     -1.480611      0.077753
      2.22079      2.58174      8.68520         0.408758      0.219226      0.303767
     11.87163      1.52944      7.80134        -0.171851      0.131337     -0.914846
     12.14276      9.52301      0.78051        -0.191788     -0.611996     -0.474373
      3.04886      6.35803      6.89670        -0.105182     -0.154123     -0.285754
     10.36076      8.00073      0.59841        -0.233371     -0.069916      0.308986
      4.29827      4.48809      5.06304         0.021078     -0.370420      0.653088
     12.19718      7.30906      5.17601         0.307277     -0.511850     -0.893176
      2.83951      8.68885      6.73307        -1.009006     -0.244721      0.352030
      2.09682      4.09413      4.37935         0.109199      0.075911      0.255787
      1.33626      6.10502      1.81377         1.179714      0.835073      0.127910
      1.44358      5.80985      8.53194        -1.292972     -0.195246     -0.147962
      8.86970      0.08291      7.65593        -0.902844     -0.156476     -0.250560
     11.50007     11.92239      8.88356        -0.189142     -0.646778      0.317658
      6.34957      1.59487      8.28112         0.437093     -0.469706     -0.313373
      9.84611      3.41705      3.83597         0.234401     -1.369374     -1.140815
      1.84162      9.08492      8.83165        -0.589272      0.289670      0.477062
     10.47376      5.83410     11.52951        -0.168425     -0.384406     -0.772957
      6.76687      4.08660      5.49814        -0.911928      1.204453      0.916830
      8.24643      5.40313      0.58911        -0.359493     -0.733809     -0.338886
     10.23671      4.31846      7.31176        -1.111519     -1.279082      0.825803
      1.54849      1.73828      1.66158        -0.623842     -0.401555     -0.290192
     11.84669      8.04034      9.62872         1.241072      1.475062      0.577859
      2.91661     11.18175      0.16589         0.295426     -1.344478     -0.806507
      9.45349      0.97111     11.46931        -0.453491      0.439862      0.233302
      8.27854     10.11049     10.12217        -0.000243      0.233324      0.304736
      8.44770     12.18648      9.54908         0.725176      0.195958      0.714085
      7.89962      5.08511     10.09041        -0.255551     -1.091144      0.466793
      6.09579     11.52869      6.65528         0.240896      0.356926     -0.536371
      0.15986      4.25636      3.03030        -0.342084      0.814171     -1.057836
     11.30682      3.13603      6.10920         0.030186      0.122873     -0.015029
      1.27407     11.27939     11.50182        -0.535149      1.408344     -0.472898
     10.25105      7.82556      6.73286         0.035256      0.131321     -0.656290
     12.28407     10.50376      6.66585         0.576448      0.570959      2.677467
      7.94540      2.01804      4.43867         0.308811      0.678633      0.127388
      5.36096      5.57218     10.86842        -0.226036      0.481628      1.234664
      6.27759      2.36751      1.16036        -0.207280     -0.120918     -0.045086
      4.57954      6.60612      8.50330        -1.076002     -0.467929     -0.218368
     11.48754      5.12844      7.67601        -0.544003      0.278570     -0.797475
      2.71754      2.67741      1.17484        -0.053992     -0.033616     -0.303206
      6.29811      2.79770      9.24311        -0.142663     -0.359288      0.110354
      8.90383      2.95232      2.75109         0.549928     -0.669296     -0.049920
      2.93619     10.15256      8.29650        -0.916500     -0.524720      0.526020
     11.07133      4.91196     10.42900         0.091744     -0.111672      0.262093
      6.06856      4.11072      6.86648        -0.031139      0.514973     -0.504816
      6.74528      5.33402      0.24512         0.564487     -0.952446      0.148612
      4.87481     12.38990      6.32118        -0.527128      0.405855     -0.180243
     12.22632      4.15601      1.49100        -0.174646      0.038605     -0.209830
     11.87265      9.55625      9.46922         0.724103     -0.467931      0.618191
      2.01102      9.94873      0.27362         0.325377     -0.399517      0.081661
      8.56386      2.19620     12.01157         0.888407     -0.691884     -0.061958
      7.53120      8.78842     10.51080         0.467302      0.586462     -0.340684
      9.76316     11.44804      9.88920         1.069428     -0.232607     -0.470170
      7.47389      4.10439     11.24277         0.249788      0.231968      0.769073
      6.06923      1.26018      0.13262         0.088950     -1.496403     -0.118686
      5.89381      7.28017      8.32829         0.661634      0.265726     -0.073218
      0.14879      2.78597      5.28128        -0.877562     -0.706325      0.979023
     12.26892     11.28930     11.17409        -0.764785      0.051021     -0.242995
      9.81860      8.26446      5.16966         0.899407     -0.676023      1.155889
     11.56869      9.31191      5.90108         0.345107      1.197277      0.074065
      6.94061      1.31428      5.23199        -0.700064     -0.319178      0.833843
      4.71325      6.62842     11.82341         0.123923      0.212631     -0.110255
      8.64668      1.44648      8.24217         0.027169      0.461564      0.461706
     10.52929     11.09581      8.02705         0.187034     -0.503481      0.321174
      3.79420      5.47643      4.12511         0.364202      1.624097     -1.636061
      0.69928      6.83258      3.91452        -0.241015      0.441343     -0.713634
      1.89497      7.90697      5.56545         1.289382      0.444410      0.794608
      1.76747      2.94932      3.42434         0.263302     -0.455295     -0.458101
      2.91499      6.67084      1.93182         0.215230     -0.619126      0.223232
      0.73786      4.69985      9.25692        -0.088796     -0.317568      0.116318
      4.51089      6.48790      2.68195         1.841762      1.129789      0.223689
      5.21446     10.89302      3.65062         1.220957     -0.171467      0.129859
      9.55001     11.30509      1.21196        -0.547133      0.476452      1.789029
      1.90979     10.63489      4.27496        -0.081561     -0.001829      0.651791
      3.01443      0.64327      6.04286         0.726705      0.196657     -1.659221
      2.55291     12.02377      8.86078         0.926525     -0.105776      0.900322
      5.58800      8.40268      4.39961        -0.002858      0.102578      0.494006
      9.54592     11.32793      6.66308         1.370959      1.116930      0.109589
      5.32217      2.25827      2.83564         1.115323      0.637969      1.577994
      3.79769      3.14189      7.03442         0.289750     -0.791345      0.487362
     11.75869      3.37564     11.85777        -0.260787     -0.767726      0.714060
      7.67568      7.12856      6.81108        -0.137463      1.094775      0.290099
      9.55320      2.82384      8.69191         0.902931      0.913594      0.882456
     10.29546      0.17393      4.54531         0.654324      1.503990     -0.417926
      4.54689      8.54931     11.11461        -0.136376      0.456378      1.839819
      8.61233      8.49938      3.53576        -1.644975     -0.744663      0.038759
      6.89802      9.95682      7.16346         0.153617     -0.062433      0.472695
      6.86419     11.63861      1.11227        -1.288932      0.080036      0.221007
      7.00413      8.82688     12.42696         0.349559     -1.099877     -0.395822
      0.12880      0.77183      1.54059        -1.322749     -0.470320     -1.412097
      7.26730      5.20705      3.31957         1.349434      0.026088      0.016138
      3.78518     12.20158      1.32264         0.690553     -1.982669     -0.488506
     10.11885      5.16591      4.02555        -0.398085      0.487348      1.221152
     10.13492      7.78312      8.75533         0.624986     -1.521365      0.030872
      4.72050      0.22861     10.80878        -0.430403      0.461390     -0.243381
      3.67632      3.14635     12.01519        -0.978036      0.801309     -0.143573
      1.15809      9.36976      1.79908        -0.646380      1.571372     -0.593891
      1.79417      2.75187      9.54644        -0.798047      0.154171     -0.524690
     11.81683      1.35832      8.75088         1.173945      0.247087      0.466373
     11.41518      9.30039      0.13342         0.416177      0.066439     -0.804665
      3.05543      5.80929      7.70196         0.291267     -0.113487      0.465942
      9.54427      7.47032      0.82137        -0.257624      0.000882     -0.552500
      8.15499      0.60178      8.12997         0.271807     -0.150323     -0.264741
     11.05258     11.02027      8.88563         0.476085      1.078599     -1.015607
      3.46132      4.80099      4.68670         0.189012     -0.827190      1.119627
      0.53125      6.75858      4.85291         0.037813      0.170749      1.576248
      2.80305      8.29899      5.83177        -0.353431     -0.649386     -1.476964
      1.35728      3.49896      4.10724        -1.146888     -0.097737      0.332091
      1.96933      6.89151      1.86879        -1.541116     -0.614094     -0.189952
      0.49971      5.52623      8.80455         1.262639      0.266555     -0.017666
     10.70842      5.08603      7.03546         1.403308      1.061237     -0.054255
      2.40080      2.13138      1.92389         0.766034      0.359851      0.345839
      5.75130      2.05584      8.88632        -0.094096      0.902360      0.273813
      9.66583      2.56862      3.24981        -0.691654      2.097330      0.917578
      2.60701      9.21741      8.26542         1.358936      0.380892     -0.467723
     10.29469      5.45368     10.63033        -0.246639      1.032716      0.508471
      6.22619      4.71294      6.10245         0.909110     -1.556888     -0.476295
      7.53351      4.71712      0.44191        -0.071102      2.076369      0.566834
      5.81363     12.30438      6.09597         0.199173     -0.754048      0.369604
     12.16441      4.76978      2.24332         0.890241     -0.452093      0.851842
     12.40371      8.84345      9.96012        -1.484714     -0.813565     -1.167774
      2.64017     10.34240     12.04267        -0.499503      1.718921      1.011822
      9.47455      1.80066     12.01221        -0.531110      0.045115     -0.031202
      7.96974      9.25448      9.75348        -0.349020     -0.434642     -0.042764
      9.00584     11.84024     10.32989        -1.914754      0.220208      0.494014
      7.57077      4.16658     10.28260        -0.088084      0.654768     -1.877096
      6.17817      2.19584      0.20016         0.377533      1.490153     -0.070912
      5.24094      7.08973      9.01188         0.591364     -0.082232      0.152443
     11.85969      2.36540      5.89848         1.212453      0.569122     -0.975282
      0.53538     11.96037     11.20686         1.235522     -1.556407      0.693689
     10.56829      7.96968      5.80168        -0.945340      0.386708     -0.560121
     12.04383     10.21349      5.82709        -0.607343     -1.453249     -2.801703
      7.31329      2.20499      5.16160         0.357799     -0.265488     -0.854275
      5.15764      5.75473     11.83622         0.123358     -0.497352     -1.158268
 -----------------------------------------------------------------------------------
    total drift:                               -0.000430     -0.130754     -0.035144


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -938.96045119 eV

  energy  without entropy=     -938.96045119  energy(sigma->0) =     -938.96045119
 


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


    POTLOK:  cpu time      0.0810: real time      0.0817


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


 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     Linear response in principle supports LREAL = Auto (or                  |
|     LREAL=.TRUE.). However, in some cases we have found that the            |
|     real-space projection is not sufficiently accurate.                     |
|     I strongly recommend that you switch it off by setting                  |
|     LREAL=.FALSE.                                                           |
|                                                                             |
 -----------------------------------------------------------------------------

 Linear response reoptimize wavefunctions
 Linear response G [H, r] |phi>, progress :
  Direction:   1


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


    HAMIL1:  cpu time      0.5288: real time      0.5329
    LRDIAG:  cpu time      4.0286: real time     12.4524
    LRDIIS:  cpu time      2.3356: real time      2.3493
    --------------------------------------------
      LOOP:  cpu time      6.8931: real time     15.3347

  free energy    TOTEN  =     -1841.40744887 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.5306: real time      0.5344
    LRDIAG:  cpu time      0.5124: real time      0.5153
    LRDIIS:  cpu time      1.7287: real time      1.7384
    --------------------------------------------
      LOOP:  cpu time      2.7716: real time      2.7881

  free energy    TOTEN  =     -1924.77975899 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.5109: real time      0.5142
    LRDIAG:  cpu time      0.4839: real time      0.4870
    LRDIIS:  cpu time      1.6796: real time      1.6877
    --------------------------------------------
      LOOP:  cpu time      2.6744: real time      2.6889

  free energy    TOTEN  =     -1927.19121931 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.4827: real time      0.4858
    LRDIIS:  cpu time      1.7170: real time      1.7252
    --------------------------------------------
      LOOP:  cpu time      2.1998: real time      2.2110

  free energy    TOTEN  =     -1927.39196781 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.4829: real time      0.4863
    LRDIIS:  cpu time      1.8351: real time      1.8449
    --------------------------------------------
      LOOP:  cpu time      2.3180: real time      2.3313

  free energy    TOTEN  =     -1927.40068897 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.4796: real time      0.4829
    LRDIIS:  cpu time      1.8656: real time      1.8755
    --------------------------------------------
      LOOP:  cpu time      2.3452: real time      2.3583

  free energy    TOTEN  =     -1927.40189530 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.4774: real time      0.4805
    LRDIIS:  cpu time      2.0618: real time      2.0736
    --------------------------------------------
      LOOP:  cpu time      2.5393: real time      2.5541

  free energy    TOTEN  =     -1927.40205003 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.4831: real time      0.4863
    LRDIIS:  cpu time      1.9131: real time      1.9224
    --------------------------------------------
      LOOP:  cpu time      2.3962: real time      2.4087

  free energy    TOTEN  =     -1927.40205317 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.4853: real time      0.4886
    LRDIIS:  cpu time      1.9068: real time      1.9159
    --------------------------------------------
      LOOP:  cpu time      2.3922: real time      2.4044

  free energy    TOTEN  =     -1927.40204516 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.4859: real time      0.4892
    LRDIIS:  cpu time      2.0669: real time      2.0784
    --------------------------------------------
      LOOP:  cpu time      2.5528: real time      2.5676

  free energy    TOTEN  =     -1927.40207002 eV
  ---------------------------------------------------


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




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


 Linear response G [H, r] |phi>, progress :
  Direction:   2


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


    HAMIL1:  cpu time      0.5203: real time      0.5240
    LRDIAG:  cpu time      0.8433: real time      0.8984
    LRDIIS:  cpu time      2.1716: real time      2.1824
    --------------------------------------------
      LOOP:  cpu time      3.5353: real time      3.6049

  free energy    TOTEN  =     -1839.99795844 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.5299: real time      0.5334
    LRDIAG:  cpu time      0.5158: real time      0.5187
    LRDIIS:  cpu time      1.7300: real time      1.7401
    --------------------------------------------
      LOOP:  cpu time      2.7757: real time      2.7922

  free energy    TOTEN  =     -1925.55212541 eV
  ---------------------------------------------------


----------------------------------------- Iteration    2(   3)  ---------------------------------------


    HAMIL1:  cpu time      0.5190: real time      0.5225
    LRDIAG:  cpu time      0.4886: real time      0.4920
    LRDIIS:  cpu time      1.8561: real time      1.8671
    --------------------------------------------
      LOOP:  cpu time      2.8637: real time      2.8815

  free energy    TOTEN  =     -1928.19217448 eV
  ---------------------------------------------------


----------------------------------------- Iteration    2(   4)  ---------------------------------------


    LRDIAG:  cpu time      0.4842: real time      0.4875
    LRDIIS:  cpu time      1.8968: real time      1.9080
    --------------------------------------------
      LOOP:  cpu time      2.3810: real time      2.3955

  free energy    TOTEN  =     -1928.39572228 eV
  ---------------------------------------------------


----------------------------------------- Iteration    2(   5)  ---------------------------------------


    LRDIAG:  cpu time      0.4853: real time      0.4888
    LRDIIS:  cpu time      1.8976: real time      1.9087
    --------------------------------------------
      LOOP:  cpu time      2.3829: real time      2.3975

  free energy    TOTEN  =     -1928.40520520 eV
  ---------------------------------------------------


----------------------------------------- Iteration    2(   6)  ---------------------------------------


    LRDIAG:  cpu time      0.4864: real time      0.4896
    LRDIIS:  cpu time      1.9215: real time      1.9329
    --------------------------------------------
      LOOP:  cpu time      2.4080: real time      2.4225

  free energy    TOTEN  =     -1928.40640139 eV
  ---------------------------------------------------


----------------------------------------- Iteration    2(   7)  ---------------------------------------


    LRDIAG:  cpu time      0.4836: real time      0.4869
    LRDIIS:  cpu time      2.0650: real time      2.0770
    --------------------------------------------
      LOOP:  cpu time      2.5485: real time      2.5639

  free energy    TOTEN  =     -1928.40655370 eV
  ---------------------------------------------------


----------------------------------------- Iteration    2(   8)  ---------------------------------------


    LRDIAG:  cpu time      0.4859: real time      0.4890
    LRDIIS:  cpu time      2.0855: real time      2.0978
    --------------------------------------------
      LOOP:  cpu time      2.5714: real time      2.5868

  free energy    TOTEN  =     -1928.40657068 eV
  ---------------------------------------------------


----------------------------------------- Iteration    2(   9)  ---------------------------------------


    LRDIAG:  cpu time      0.4851: real time      0.4885
    LRDIIS:  cpu time      2.0838: real time      2.0962
    --------------------------------------------
      LOOP:  cpu time      2.5689: real time      2.5847

  free energy    TOTEN  =     -1928.40656397 eV
  ---------------------------------------------------


----------------------------------------- Iteration    2(  10)  ---------------------------------------


    LRDIAG:  cpu time      0.4856: real time      0.4888
    LRDIIS:  cpu time      2.0988: real time      2.1109
    --------------------------------------------
      LOOP:  cpu time      2.5845: real time      2.5998

  free energy    TOTEN  =     -1928.40654985 eV
  ---------------------------------------------------


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




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


 Linear response G [H, r] |phi>, progress :
  Direction:   3


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


    HAMIL1:  cpu time      0.5211: real time      0.5247
    LRDIAG:  cpu time      0.6617: real time      0.7289
    LRDIIS:  cpu time      2.3534: real time      2.3675
    --------------------------------------------
      LOOP:  cpu time      3.5363: real time      3.6211

  free energy    TOTEN  =     -1835.28977323 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(   2)  ---------------------------------------


    HAMIL1:  cpu time      0.5305: real time      0.5351
    LRDIAG:  cpu time      0.5132: real time      0.5159
    LRDIIS:  cpu time      1.6017: real time      1.6102
    --------------------------------------------
      LOOP:  cpu time      2.6454: real time      2.6612

  free energy    TOTEN  =     -1925.23026705 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.5201: real time      0.5243
    LRDIAG:  cpu time      0.4840: real time      0.4874
    LRDIIS:  cpu time      1.8573: real time      1.8679
    --------------------------------------------
      LOOP:  cpu time      2.8613: real time      2.8796

  free energy    TOTEN  =     -1928.02323674 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(   4)  ---------------------------------------


    LRDIAG:  cpu time      0.4840: real time      0.4875
    LRDIIS:  cpu time      1.7252: real time      1.7340
    --------------------------------------------
      LOOP:  cpu time      2.2093: real time      2.2215

  free energy    TOTEN  =     -1928.23220705 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(   5)  ---------------------------------------


    LRDIAG:  cpu time      0.4866: real time      0.4899
    LRDIIS:  cpu time      1.9127: real time      1.9237
    --------------------------------------------
      LOOP:  cpu time      2.3993: real time      2.4136

  free energy    TOTEN  =     -1928.24278055 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(   6)  ---------------------------------------


    LRDIAG:  cpu time      0.4846: real time      0.4881
    LRDIIS:  cpu time      1.9165: real time      1.9272
    --------------------------------------------
      LOOP:  cpu time      2.4011: real time      2.4152

  free energy    TOTEN  =     -1928.24407905 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(   7)  ---------------------------------------


    LRDIAG:  cpu time      0.4851: real time      0.4882
    LRDIIS:  cpu time      2.0765: real time      2.0881
    --------------------------------------------
      LOOP:  cpu time      2.5616: real time      2.5763

  free energy    TOTEN  =     -1928.24421191 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(   8)  ---------------------------------------


    LRDIAG:  cpu time      0.4831: real time      0.4863
    LRDIIS:  cpu time      2.0884: real time      2.1001
    --------------------------------------------
      LOOP:  cpu time      2.5715: real time      2.5865

  free energy    TOTEN  =     -1928.24421992 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(   9)  ---------------------------------------


    LRDIAG:  cpu time      0.4797: real time      0.4831
    LRDIIS:  cpu time      2.0917: real time      2.1034
    --------------------------------------------
      LOOP:  cpu time      2.5714: real time      2.5865

  free energy    TOTEN  =     -1928.24422000 eV
  ---------------------------------------------------


----------------------------------------- Iteration    3(  10)  ---------------------------------------


    LRDIAG:  cpu time      0.4849: real time      0.4877
    LRDIIS:  cpu time      1.9288: real time      1.9382
    --------------------------------------------
      LOOP:  cpu time      2.4138: real time      2.4260

  free energy    TOTEN  =     -1928.24421847 eV
  ---------------------------------------------------


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




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


 Linear response to external field (no local field effect), progress :
  Direction:   1


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


   POT+DIJ:  cpu time      0.1730: real time      0.2113
    HAMIL1:  cpu time      0.6519: real time      0.6895
    LRDIAG:  cpu time      0.7266: real time      0.7507
    LRDIIS:  cpu time      1.9402: real time      1.9520
    LRDIAG:  cpu time      0.5147: real time      0.5177
    --------------------------------------------
      LOOP:  cpu time      4.0067: real time      4.1215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.70100101
  ---------------------------------------------------
  free energy    TOTEN  =        -4.70100101 eV

  energy without entropy =       -4.70100101


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


   POT+DIJ:  cpu time      0.1514: real time      0.1523
    HAMIL1:  cpu time      0.5125: real time      0.5159
    LRDIAG:  cpu time      0.5029: real time      0.5061
    LRDIIS:  cpu time      1.5958: real time      1.6055
    LRDIAG:  cpu time      0.5133: real time      0.5162
    --------------------------------------------
      LOOP:  cpu time      3.2760: real time      3.2961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.97947316
  ---------------------------------------------------
  free energy    TOTEN  =        -4.97947316 eV

  energy without entropy =       -4.97947316


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


   POT+DIJ:  cpu time      0.1509: real time      0.1516
    HAMIL1:  cpu time      0.5111: real time      0.5145
    LRDIAG:  cpu time      0.4973: real time      0.5003
    LRDIIS:  cpu time      1.8216: real time      1.8321
    LRDIAG:  cpu time      0.4840: real time      0.4873
    --------------------------------------------
      LOOP:  cpu time      3.4650: real time      3.4859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.98264465
  ---------------------------------------------------
  free energy    TOTEN  =        -4.98264465 eV

  energy without entropy =       -4.98264465


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


   POT+DIJ:  cpu time      0.1618: real time      0.1626
    HAMIL1:  cpu time      0.5133: real time      0.5164
    LRDIAG:  cpu time      0.5050: real time      0.5082
    LRDIIS:  cpu time      1.8515: real time      1.8620
    LRDIAG:  cpu time      0.4811: real time      0.4842
    --------------------------------------------
      LOOP:  cpu time      3.5129: real time      3.5335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.98281708
  ---------------------------------------------------
  free energy    TOTEN  =        -4.98281708 eV

  energy without entropy =       -4.98281708


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


   POT+DIJ:  cpu time      0.1626: real time      0.1636
    HAMIL1:  cpu time      0.5208: real time      0.5239
    LRDIAG:  cpu time      0.5032: real time      0.5063
    LRDIIS:  cpu time      1.7375: real time      1.7462
    LRDIAG:  cpu time      0.4866: real time      0.4896
    --------------------------------------------
      LOOP:  cpu time      3.4109: real time      3.4298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.98282863
  ---------------------------------------------------
  free energy    TOTEN  =        -4.98282863 eV

  energy without entropy =       -4.98282863


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


   POT+DIJ:  cpu time      0.1621: real time      0.1632
    HAMIL1:  cpu time      0.5099: real time      0.5129
    LRDIAG:  cpu time      0.5009: real time      0.5038
    LRDIIS:  cpu time      1.9081: real time      1.9191
    LRDIAG:  cpu time      0.4844: real time      0.4877
    --------------------------------------------
      LOOP:  cpu time      3.5656: real time      3.5870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.98282999
  ---------------------------------------------------
  free energy    TOTEN  =        -4.98282999 eV

  energy without entropy =       -4.98282999


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


   POT+DIJ:  cpu time      0.1621: real time      0.1631
    HAMIL1:  cpu time      0.5075: real time      0.5105
    LRDIAG:  cpu time      0.5026: real time      0.5056
    LRDIIS:  cpu time      2.0308: real time      2.0425
    LRDIAG:  cpu time      0.4845: real time      0.4879
    --------------------------------------------
      LOOP:  cpu time      3.6878: real time      3.7096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.98283018
  ---------------------------------------------------
  free energy    TOTEN  =        -4.98283018 eV

  energy without entropy =       -4.98283018


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


 change of polarisation eV/A/(eV/A) component  1 :     9.966     0.055     0.039
 dielectric tensor                  component  1 :     1.939     0.005     0.004


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


 Linear response to external field (no local field effect), progress :
  Direction:   2


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


   POT+DIJ:  cpu time      0.1693: real time      0.2069
    HAMIL1:  cpu time      0.6605: real time      0.6875
    LRDIAG:  cpu time      0.5761: real time      0.6316
    LRDIIS:  cpu time      1.9392: real time      1.9511
    LRDIAG:  cpu time      0.5129: real time      0.5159
    --------------------------------------------
      LOOP:  cpu time      3.8582: real time      3.9932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.65189565
  ---------------------------------------------------
  free energy    TOTEN  =        -4.65189565 eV

  energy without entropy =       -4.65189565


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


   POT+DIJ:  cpu time      0.1528: real time      0.1538
    HAMIL1:  cpu time      0.5025: real time      0.5058
    LRDIAG:  cpu time      0.4944: real time      0.4976
    LRDIIS:  cpu time      1.5192: real time      1.5267
    LRDIAG:  cpu time      0.5178: real time      0.5208
    --------------------------------------------
      LOOP:  cpu time      3.1870: real time      3.2049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.93940839
  ---------------------------------------------------
  free energy    TOTEN  =        -4.93940839 eV

  energy without entropy =       -4.93940839


----------------------------------------- Iteration    2(   3)  ---------------------------------------


   POT+DIJ:  cpu time      0.1475: real time      0.1482
    HAMIL1:  cpu time      0.5114: real time      0.5146
    LRDIAG:  cpu time      0.5055: real time      0.5087
    LRDIIS:  cpu time      1.8559: real time      1.8666
    LRDIAG:  cpu time      0.4849: real time      0.4886
    --------------------------------------------
      LOOP:  cpu time      3.5054: real time      3.5268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.94269607
  ---------------------------------------------------
  free energy    TOTEN  =        -4.94269607 eV

  energy without entropy =       -4.94269607


----------------------------------------- Iteration    2(   4)  ---------------------------------------


   POT+DIJ:  cpu time      0.1395: real time      0.1402
    HAMIL1:  cpu time      0.5177: real time      0.5208
    LRDIAG:  cpu time      0.5000: real time      0.5031
    LRDIIS:  cpu time      1.8575: real time      1.8683
    LRDIAG:  cpu time      0.4844: real time      0.4880
    --------------------------------------------
      LOOP:  cpu time      3.4995: real time      3.5207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.94287307
  ---------------------------------------------------
  free energy    TOTEN  =        -4.94287307 eV

  energy without entropy =       -4.94287307


----------------------------------------- Iteration    2(   5)  ---------------------------------------


   POT+DIJ:  cpu time      0.1683: real time      0.1692
    HAMIL1:  cpu time      0.5168: real time      0.5198
    LRDIAG:  cpu time      0.4993: real time      0.5023
    LRDIIS:  cpu time      1.9028: real time      1.9138
    LRDIAG:  cpu time      0.4867: real time      0.4899
    --------------------------------------------
      LOOP:  cpu time      3.5741: real time      3.5952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.94288490
  ---------------------------------------------------
  free energy    TOTEN  =        -4.94288490 eV

  energy without entropy =       -4.94288490


----------------------------------------- Iteration    2(   6)  ---------------------------------------


   POT+DIJ:  cpu time      0.1601: real time      0.1610
    HAMIL1:  cpu time      0.5015: real time      0.5045
    LRDIAG:  cpu time      0.5043: real time      0.5074
    LRDIIS:  cpu time      1.8738: real time      1.8847
    LRDIAG:  cpu time      0.4832: real time      0.4865
    --------------------------------------------
      LOOP:  cpu time      3.5232: real time      3.5444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.94288624
  ---------------------------------------------------
  free energy    TOTEN  =        -4.94288624 eV

  energy without entropy =       -4.94288624


----------------------------------------- Iteration    2(   7)  ---------------------------------------


   POT+DIJ:  cpu time      0.1613: real time      0.1621
    HAMIL1:  cpu time      0.5087: real time      0.5117
    LRDIAG:  cpu time      0.5010: real time      0.5043
    LRDIIS:  cpu time      2.0226: real time      2.0342
    LRDIAG:  cpu time      0.4909: real time      0.4942
    --------------------------------------------
      LOOP:  cpu time      3.6847: real time      3.7067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.94288645
  ---------------------------------------------------
  free energy    TOTEN  =        -4.94288645 eV

  energy without entropy =       -4.94288645


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


 change of polarisation eV/A/(eV/A) component  2 :     0.055     9.886     0.062
 dielectric tensor                  component  2 :     0.005     1.932     0.006


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


 Linear response to external field (no local field effect), progress :
  Direction:   3


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


   POT+DIJ:  cpu time      0.1809: real time      0.1819
    HAMIL1:  cpu time      0.6191: real time      0.6674
    LRDIAG:  cpu time      0.5357: real time      0.5643
    LRDIIS:  cpu time      1.9308: real time      1.9420
    LRDIAG:  cpu time      0.5145: real time      0.5174
    --------------------------------------------
      LOOP:  cpu time      3.7813: real time      3.8733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.65922661
  ---------------------------------------------------
  free energy    TOTEN  =        -4.65922661 eV

  energy without entropy =       -4.65922661


----------------------------------------- Iteration    3(   2)  ---------------------------------------


   POT+DIJ:  cpu time      0.1533: real time      0.1542
    HAMIL1:  cpu time      0.5045: real time      0.5077
    LRDIAG:  cpu time      0.5073: real time      0.5105
    LRDIIS:  cpu time      1.6023: real time      1.6113
    LRDIAG:  cpu time      0.5091: real time      0.5121
    --------------------------------------------
      LOOP:  cpu time      3.2766: real time      3.2959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.94802163
  ---------------------------------------------------
  free energy    TOTEN  =        -4.94802163 eV

  energy without entropy =       -4.94802163


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


   POT+DIJ:  cpu time      0.1616: real time      0.1625
    HAMIL1:  cpu time      0.5195: real time      0.5226
    LRDIAG:  cpu time      0.5033: real time      0.5063
    LRDIIS:  cpu time      1.8547: real time      1.8651
    LRDIAG:  cpu time      0.4884: real time      0.4918
    --------------------------------------------
      LOOP:  cpu time      3.5277: real time      3.5484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.95128889
  ---------------------------------------------------
  free energy    TOTEN  =        -4.95128889 eV

  energy without entropy =       -4.95128889


----------------------------------------- Iteration    3(   4)  ---------------------------------------


   POT+DIJ:  cpu time      0.1643: real time      0.1652
    HAMIL1:  cpu time      0.4977: real time      0.5008
    LRDIAG:  cpu time      0.4960: real time      0.4991
    LRDIIS:  cpu time      1.8453: real time      1.8557
    LRDIAG:  cpu time      0.4853: real time      0.4882
    --------------------------------------------
      LOOP:  cpu time      3.4886: real time      3.5091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.95146371
  ---------------------------------------------------
  free energy    TOTEN  =        -4.95146371 eV

  energy without entropy =       -4.95146371


----------------------------------------- Iteration    3(   5)  ---------------------------------------


   POT+DIJ:  cpu time      0.1605: real time      0.1613
    HAMIL1:  cpu time      0.5027: real time      0.5055
    LRDIAG:  cpu time      0.5019: real time      0.5048
    LRDIIS:  cpu time      1.9051: real time      1.9157
    LRDIAG:  cpu time      0.4862: real time      0.4891
    --------------------------------------------
      LOOP:  cpu time      3.5565: real time      3.5766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.95147527
  ---------------------------------------------------
  free energy    TOTEN  =        -4.95147527 eV

  energy without entropy =       -4.95147527


----------------------------------------- Iteration    3(   6)  ---------------------------------------


   POT+DIJ:  cpu time      0.1609: real time      0.1617
    HAMIL1:  cpu time      0.5139: real time      0.5168
    LRDIAG:  cpu time      0.4970: real time      0.5000
    LRDIIS:  cpu time      1.8948: real time      1.9052
    LRDIAG:  cpu time      0.4918: real time      0.4951
    --------------------------------------------
      LOOP:  cpu time      3.5585: real time      3.5790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.95147660
  ---------------------------------------------------
  free energy    TOTEN  =        -4.95147660 eV

  energy without entropy =       -4.95147660


----------------------------------------- Iteration    3(   7)  ---------------------------------------


   POT+DIJ:  cpu time      0.1629: real time      0.1636
    HAMIL1:  cpu time      0.4929: real time      0.4956
    LRDIAG:  cpu time      0.4971: real time      0.4999
    LRDIIS:  cpu time      2.0191: real time      2.0304
    LRDIAG:  cpu time      0.4860: real time      0.4893
    --------------------------------------------
      LOOP:  cpu time      3.6582: real time      3.6790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.95147678
  ---------------------------------------------------
  free energy    TOTEN  =        -4.95147678 eV

  energy without entropy =       -4.95147678


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


 change of polarisation eV/A/(eV/A) component  3 :     0.039     0.062     9.903
 dielectric tensor                  component  3 :     0.004     0.006     1.933


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




 HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
 ------------------------------------------------------
           1.939212     0.005230     0.003700
           0.005230     1.931684     0.005853
           0.003700     0.005853     1.933301
 ------------------------------------------------------



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


 Linear response to external field, progress :
  Direction:   1


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


   POT+DIJ:  cpu time      0.1686: real time      0.1696
    HAMIL1:  cpu time      0.6455: real time      0.6791
    LRDIAG:  cpu time      0.5333: real time      0.5617
    LRDIIS:  cpu time      1.9294: real time      1.9408
    LRDIAG:  cpu time      0.5098: real time      0.5131
    --------------------------------------------
      LOOP:  cpu time      3.7869: real time      3.8645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.70100101
  ---------------------------------------------------
  free energy    TOTEN  =        -4.70100101 eV

  energy without entropy =       -4.70100101


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


   POT+DIJ:  cpu time      0.1463: real time      0.1470
    HAMIL1:  cpu time      0.5147: real time      0.5180
    LRDIAG:  cpu time      0.5035: real time      0.5065
    LRDIIS:  cpu time      1.6302: real time      1.6400
    LRDIAG:  cpu time      0.5028: real time      0.5062
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.4814: real time      3.5028

 Broyden mixing:
  rms(total) = 0.42923E+00    rms(broyden)= 0.42829E+00
  rms(prec ) = 0.51960E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.97947316
  ---------------------------------------------------
  free energy    TOTEN  =        -4.97947316 eV

  energy without entropy =       -4.97947316


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


   POT+DIJ:  cpu time      0.1408: real time      0.1415
    HAMIL1:  cpu time      0.5215: real time      0.5247
    LRDIAG:  cpu time      0.4973: real time      0.5003
    LRDIIS:  cpu time      1.8181: real time      1.8286
    LRDIAG:  cpu time      0.4872: real time      0.4905
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.6386: real time      3.6601

 Broyden mixing:
  rms(total) = 0.23855E+00    rms(broyden)= 0.23847E+00
  rms(prec ) = 0.27911E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7104
  0.7104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.01274728
  -V(xc)+E(xc)   XCENC  =         0.50110540
  PAW double counting   =         0.32620735       -0.32507600
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.06583214
  ---------------------------------------------------
  free energy    TOTEN  =        -4.57634267 eV

  energy without entropy =       -4.57634267


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


   POT+DIJ:  cpu time      0.1504: real time      0.1511
    HAMIL1:  cpu time      0.5043: real time      0.5072
    LRDIAG:  cpu time      0.5029: real time      0.5060
    LRDIIS:  cpu time      1.8779: real time      1.8887
    LRDIAG:  cpu time      0.4838: real time      0.4870
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.6997: real time      3.7215

 Broyden mixing:
  rms(total) = 0.11920E+00    rms(broyden)= 0.11916E+00
  rms(prec ) = 0.14042E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7518
  1.0160  0.4877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.82994405
  -V(xc)+E(xc)   XCENC  =         0.52024965
  PAW double counting   =         0.32682979       -0.32570633
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.20401836
  ---------------------------------------------------
  free energy    TOTEN  =        -4.51258929 eV

  energy without entropy =       -4.51258929


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


   POT+DIJ:  cpu time      0.1402: real time      0.1408
    HAMIL1:  cpu time      0.5077: real time      0.5107
    LRDIAG:  cpu time      0.4941: real time      0.4973
    LRDIIS:  cpu time      1.8979: real time      1.9090
    LRDIAG:  cpu time      0.4858: real time      0.4888
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.7209: real time      3.7430

 Broyden mixing:
  rms(total) = 0.18880E-01    rms(broyden)= 0.18846E-01
  rms(prec ) = 0.22240E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  1.1024  0.8188  0.4649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86736915
  -V(xc)+E(xc)   XCENC  =         0.55978496
  PAW double counting   =         0.43714244       -0.43531306
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.18788818
  ---------------------------------------------------
  free energy    TOTEN  =        -4.49364300 eV

  energy without entropy =       -4.49364300


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


   POT+DIJ:  cpu time      0.1379: real time      0.1385
    HAMIL1:  cpu time      0.5054: real time      0.5085
    LRDIAG:  cpu time      0.4983: real time      0.5013
    LRDIIS:  cpu time      1.9080: real time      1.9188
    LRDIAG:  cpu time      0.4865: real time      0.4898
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.7147: real time      3.7365

 Broyden mixing:
  rms(total) = 0.12085E-01    rms(broyden)= 0.12082E-01
  rms(prec ) = 0.14178E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7450
  1.1250  0.9088  0.4731  0.4731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88074678
  -V(xc)+E(xc)   XCENC  =         0.57252233
  PAW double counting   =         0.51303112       -0.51086563
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.19064845
  ---------------------------------------------------
  free energy    TOTEN  =        -4.49670740 eV

  energy without entropy =       -4.49670740


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


   POT+DIJ:  cpu time      0.1481: real time      0.1488
    HAMIL1:  cpu time      0.5052: real time      0.5081
    LRDIAG:  cpu time      0.5029: real time      0.5059
    LRDIIS:  cpu time      1.9086: real time      1.9192
    LRDIAG:  cpu time      0.4798: real time      0.4830
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.7342: real time      3.7555

 Broyden mixing:
  rms(total) = 0.28966E-02    rms(broyden)= 0.28943E-02
  rms(prec ) = 0.32507E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8131
  1.2024  1.1050  0.8138  0.4554  0.4888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88073242
  -V(xc)+E(xc)   XCENC  =         0.57429048
  PAW double counting   =         0.54350144       -0.54120675
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.19300702
  ---------------------------------------------------
  free energy    TOTEN  =        -4.49715426 eV

  energy without entropy =       -4.49715426


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


   POT+DIJ:  cpu time      0.1558: real time      0.1566
    HAMIL1:  cpu time      0.5071: real time      0.5099
    LRDIAG:  cpu time      0.4955: real time      0.4984
    LRDIIS:  cpu time      1.9230: real time      1.9334
    LRDIAG:  cpu time      0.4840: real time      0.4873
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.7692: real time      3.7906

 Broyden mixing:
  rms(total) = 0.14165E-02    rms(broyden)= 0.14159E-02
  rms(prec ) = 0.16016E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8204
  1.4300  1.0935  0.8674  0.5415  0.5415  0.4483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.87981463
  -V(xc)+E(xc)   XCENC  =         0.57536275
  PAW double counting   =         0.58180195       -0.57934089
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.19558237
  ---------------------------------------------------
  free energy    TOTEN  =        -4.49757319 eV

  energy without entropy =       -4.49757319


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


   POT+DIJ:  cpu time      0.1365: real time      0.1371
    HAMIL1:  cpu time      0.5222: real time      0.5250
    LRDIAG:  cpu time      0.4999: real time      0.5028
    LRDIIS:  cpu time      1.9776: real time      1.9883
    LRDIAG:  cpu time      0.4805: real time      0.4837
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8066: real time      3.8276

 Broyden mixing:
  rms(total) = 0.86400E-03    rms(broyden)= 0.86381E-03
  rms(prec ) = 0.99519E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8395
  1.6178  1.0336  1.0336  0.7794  0.5170  0.4474  0.4474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88008193
  -V(xc)+E(xc)   XCENC  =         0.57581317
  PAW double counting   =         0.59872231       -0.59618656
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.19614093
  ---------------------------------------------------
  free energy    TOTEN  =        -4.49787394 eV

  energy without entropy =       -4.49787394


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


   POT+DIJ:  cpu time      0.1296: real time      0.1301
    HAMIL1:  cpu time      0.5162: real time      0.5190
    LRDIAG:  cpu time      0.5032: real time      0.5063
    LRDIIS:  cpu time      1.9709: real time      1.9814
    LRDIAG:  cpu time      0.4826: real time      0.4857
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.7778: real time      3.7987

 Broyden mixing:
  rms(total) = 0.20017E-03    rms(broyden)= 0.19999E-03
  rms(prec ) = 0.21884E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8824
  1.7828  1.1679  1.0620  0.8780  0.7581  0.5246  0.4502  0.4360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88044075
  -V(xc)+E(xc)   XCENC  =         0.57601019
  PAW double counting   =         0.60868058       -0.60610069
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.19596609
  ---------------------------------------------------
  free energy    TOTEN  =        -4.49781676 eV

  energy without entropy =       -4.49781676


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


   POT+DIJ:  cpu time      0.1438: real time      0.1444
    HAMIL1:  cpu time      0.5117: real time      0.5146
    LRDIAG:  cpu time      0.4990: real time      0.5019
    LRDIIS:  cpu time      2.0842: real time      2.0952
    LRDIAG:  cpu time      0.4798: real time      0.4828
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8832: real time      3.9045

 Broyden mixing:
  rms(total) = 0.14537E-03    rms(broyden)= 0.14533E-03
  rms(prec ) = 0.16973E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8700
  1.9178  1.2738  0.9879  0.9879  0.7726  0.5334  0.4646  0.4646  0.4271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88046555
  -V(xc)+E(xc)   XCENC  =         0.57595833
  PAW double counting   =         0.61303419       -0.61043430
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.19586045
  ---------------------------------------------------
  free energy    TOTEN  =        -4.49776778 eV

  energy without entropy =       -4.49776778


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


   POT+DIJ:  cpu time      0.1444: real time      0.1450
    HAMIL1:  cpu time      0.5076: real time      0.5103
    LRDIAG:  cpu time      0.5020: real time      0.5050
    LRDIIS:  cpu time      2.0643: real time      2.0762
    LRDIAG:  cpu time      0.4838: real time      0.4870
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8813: real time      3.9037

 Broyden mixing:
  rms(total) = 0.49489E-04    rms(broyden)= 0.49444E-04
  rms(prec ) = 0.57568E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8748
  1.9965  1.2927  1.0159  1.0159  0.8103  0.8103  0.5206  0.4495  0.4456  0.3907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88043440
  -V(xc)+E(xc)   XCENC  =         0.57592679
  PAW double counting   =         0.61422221       -0.61161727
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.19585969
  ---------------------------------------------------
  free energy    TOTEN  =        -4.49776237 eV

  energy without entropy =       -4.49776237


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


   POT+DIJ:  cpu time      0.1488: real time      0.1495
    HAMIL1:  cpu time      0.5173: real time      0.5201
    LRDIAG:  cpu time      0.5019: real time      0.5050
    LRDIIS:  cpu time      2.1090: real time      2.1205
    LRDIAG:  cpu time      0.4838: real time      0.4868
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9367: real time      3.9586

 Broyden mixing:
  rms(total) = 0.13117E-04    rms(broyden)= 0.13090E-04
  rms(prec ) = 0.14942E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8768
  2.0133  1.3350  1.0394  1.0394  0.8772  0.8772  0.6718  0.5213  0.4551  0.4398
  0.3753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88041012
  -V(xc)+E(xc)   XCENC  =         0.57590988
  PAW double counting   =         0.61459195       -0.61198556
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.19586084
  ---------------------------------------------------
  free energy    TOTEN  =        -4.49775469 eV

  energy without entropy =       -4.49775469


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


   POT+DIJ:  cpu time      0.1444: real time      0.1451
    HAMIL1:  cpu time      0.5084: real time      0.5112
    LRDIAG:  cpu time      0.4997: real time      0.5028
    LRDIIS:  cpu time      2.1114: real time      2.1229
    LRDIAG:  cpu time      0.4754: real time      0.4784
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9132: real time      3.9350

 Broyden mixing:
  rms(total) = 0.70850E-05    rms(broyden)= 0.70758E-05
  rms(prec ) = 0.81687E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8596
  2.0179  1.3733  1.0836  0.9924  0.9924  0.8493  0.7572  0.5248  0.4626  0.4626
  0.4328  0.3665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88040552
  -V(xc)+E(xc)   XCENC  =         0.57590428
  PAW double counting   =         0.61462888       -0.61202228
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.19585959
  ---------------------------------------------------
  free energy    TOTEN  =        -4.49775423 eV

  energy without entropy =       -4.49775423


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


   POT+DIJ:  cpu time      0.1447: real time      0.1454
    HAMIL1:  cpu time      0.5122: real time      0.5155
    LRDIAG:  cpu time      0.4964: real time      0.4996
    LRDIIS:  cpu time      2.1557: real time      2.1680
    LRDIAG:  cpu time      0.4848: real time      0.4881
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9742: real time      3.9977

 Broyden mixing:
  rms(total) = 0.24065E-05    rms(broyden)= 0.23979E-05
  rms(prec ) = 0.27074E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8558
  2.0189  1.3957  1.1629  1.0007  1.0007  0.8389  0.8389  0.6939  0.5219  0.4530
  0.4439  0.4023  0.3536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88040458
  -V(xc)+E(xc)   XCENC  =         0.57590324
  PAW double counting   =         0.61463070       -0.61202389
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.19586209
  ---------------------------------------------------
  free energy    TOTEN  =        -4.49775663 eV

  energy without entropy =       -4.49775663


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


   POT+DIJ:  cpu time      0.1436: real time      0.1442
    HAMIL1:  cpu time      0.5108: real time      0.5137
    LRDIAG:  cpu time      0.5004: real time      0.5032
    LRDIIS:  cpu time      2.1630: real time      2.1752
    LRDIAG:  cpu time      0.4847: real time      0.4882
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.9789: real time      4.0018

 Broyden mixing:
  rms(total) = 0.14587E-05    rms(broyden)= 0.14515E-05
  rms(prec ) = 0.16084E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8571
  2.0193  1.4359  1.2588  1.0144  1.0144  0.8979  0.8979  0.7396  0.5845  0.5173
  0.4548  0.4405  0.3881  0.3355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88040458
  -V(xc)+E(xc)   XCENC  =         0.57590316
  PAW double counting   =         0.61462827       -0.61202153
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.19586232
  ---------------------------------------------------
  free energy    TOTEN  =        -4.49775700 eV

  energy without entropy =       -4.49775700


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


   POT+DIJ:  cpu time      0.1493: real time      0.1500
    HAMIL1:  cpu time      0.5155: real time      0.5184
    LRDIAG:  cpu time      0.4996: real time      0.5027
    LRDIIS:  cpu time      2.1851: real time      2.1974
    LRDIAG:  cpu time      0.4800: real time      0.4832
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.0108: real time      4.0338

 Broyden mixing:
  rms(total) = 0.91036E-06    rms(broyden)= 0.90142E-06
  rms(prec ) = 0.10038E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8635
  2.0174  1.6545  1.3421  1.0481  1.0481  0.9101  0.9101  0.8173  0.6749  0.5204
  0.4541  0.4426  0.4149  0.3728  0.3252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88040473
  -V(xc)+E(xc)   XCENC  =         0.57590324
  PAW double counting   =         0.61462626       -0.61201954
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.19586269
  ---------------------------------------------------
  free energy    TOTEN  =        -4.49775745 eV

  energy without entropy =       -4.49775745


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


 change of polarisation eV/A/(eV/A) component  1 :     8.987     0.082     0.024
 dielectric tensor                  component  1 :     1.847     0.008     0.002


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


    FORLOC:  cpu time      0.0279: real time      0.0281
    FORNL :  cpu time      0.5691: real time      0.5728
    STRESS:  cpu time      1.6883: real time      1.6992
    FORCOR:  cpu time      0.0773: real time      0.0776
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)  -11.52347

 E6    (eV) :    -9.9102
 E8    (eV) :    -1.6133
 % E8        : 14.00
    FORVDW:  cpu time      3.3658: real time      3.3870
    FORLOC:  cpu time      0.0281: real time      0.0283
    FORNL :  cpu time      0.5365: real time      0.5399
    STRESS:  cpu time      1.6919: real time      1.7026
    FORCOR:  cpu time      0.0752: real time      0.0756
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)  -11.52347

 E6    (eV) :    -9.9102
 E8    (eV) :    -1.6133
 % E8        : 14.00
    FORVDW:  cpu time      3.3770: real time      3.3975
    FORNLD:  cpu time      1.7712: real time      1.7828

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (e Angst)
 -----------------------------------------------------------------------------
    -0.38339  0.95480 -0.88325           (  0.20378  0.03114  0.00776)
     0.95481 -1.15027 -0.10688           (  0.03114  0.19922  0.04986)
    -0.88328 -0.10691  0.33108           (  0.00776  0.04986  0.30106)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00320  0.00797 -0.00737
     0.00797 -0.00960 -0.00089
    -0.00737 -0.00089  0.00276


      POSITION         DIRECTION 1           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      4.89976      7.27113      3.23072     0.32975  0.22362  0.18226 ( -0.00470  1.00000)
      5.39468     11.50585      4.40230     0.30460  0.12178  0.15350 ( -0.00508  1.00000)
      9.98360     10.83267      0.49141     0.44574 -0.10512 -0.11252 ( -0.00537  1.00000)
      2.31283      9.93918      4.86679     0.37060 -0.13323  0.07576 ( -0.00510  1.00000)
      2.60970      0.09423      5.32898     0.35652  0.06082  0.10587 ( -0.00512  1.00000)
      3.26683     12.07848      9.56087     0.63062  0.11760  0.26339 ( -0.00508  1.00000)
      5.57003      9.36829      4.15312     0.30262 -0.11419  0.04077 ( -0.00499  1.00000)
      9.75106     11.87878      5.83471     0.35110  0.16133 -0.34220 ( -0.00470  1.00000)
      4.51645      2.77198      2.75616     0.40064  0.07836  0.02076 ( -0.00561  1.00000)
      3.63249      2.30623      6.50255     0.34664  0.20085  0.06937 ( -0.00495  1.00000)
      0.06609      2.80453     11.63546     0.27151  0.08878  0.00980 ( -0.00569  1.00000)
      8.48875      6.70862      7.09792     0.47322  0.07248  0.04858 ( -0.00555  1.00000)
      9.04211      3.31976      9.40481     0.59744 -0.21657 -0.28481 ( -0.00496  1.00000)
     11.22565      0.42792      4.78991     0.30401  0.00650  0.01689 ( -0.00522  1.00000)
      3.74619      9.10655     11.27108     0.59105 -0.36183 -0.27662 ( -0.00505  1.00000)
      8.57468      7.79239      2.85336     0.27904 -0.02839 -0.11354 ( -0.00534  1.00000)
      7.16721      9.79606      8.09917     0.36021  0.00304  0.18604 ( -0.00518  1.00000)
      7.82800     11.56697      1.21009     1.11815 -0.09709 -0.07513 ( -0.00522  1.00000)
      6.95248      9.72241      0.32999     0.26375  0.00511 -0.02165 ( -0.00549  1.00000)
     11.71957      1.30113      1.59732     0.29855  0.01640 -0.06527 ( -0.00525  1.00000)
      7.44197      4.82644      2.43735     0.24054  0.00643  0.08488 ( -0.00544  1.00000)
      4.63946     12.42577      0.92752     0.43162 -0.06998  0.01275 ( -0.00550  1.00000)
     10.37529      5.52782      4.93322     0.32164 -0.03079  0.11160 ( -0.00489  1.00000)
     10.16358      6.96723      9.36751     0.29609 -0.04949  0.07395 ( -0.00483  1.00000)
      5.19115      0.82017     10.15956     0.33519  0.18164 -0.13420 ( -0.00501  1.00000)
      3.82519      4.11435     12.02616     0.35478  0.16785 -0.03027 ( -0.00535  1.00000)
      1.41550      9.95020      2.53320     0.26378  0.09101  0.06482 ( -0.00530  1.00000)
      2.47205      2.79986     10.23285     0.36671  0.00399  0.22743 ( -0.00535  1.00000)
      0.27135      1.72928      9.03781     0.68687  0.16038  0.22371 ( -0.00506  1.00000)
     11.81927      8.98421     11.68349     0.23551  0.02196 -0.17902 ( -0.00482  1.00000)
      3.23153      4.87344      7.43946     0.32857 -0.16248 -0.05599 ( -0.00511  1.00000)
      8.84200      8.01784      0.39619     0.58089 -0.09633  0.07883 ( -0.00527  1.00000)
      5.36711      6.22113      2.26263     0.30650 -0.09107  0.02909 ( -0.00531  1.00000)
      4.37058     11.03302      3.21244     0.41540  0.01554  0.06338 ( -0.00539  1.00000)
      9.65022     10.87405      2.11747     0.34435  0.07809 -0.01565 ( -0.00503  1.00000)
      0.98715     10.65140      4.64814     0.71792  0.04628 -0.28900 ( -0.00508  1.00000)
      2.60764      0.43064      6.86714     0.28957 -0.03109 -0.02345 ( -0.00566  1.00000)
      1.83402     11.84482      9.48747     0.47923 -0.00773 -0.11915 ( -0.00543  1.00000)
      4.98861      8.42724      5.17548     0.50339  0.07884 -0.06627 ( -0.00535  1.00000)
      8.74432     10.88597      6.46417     0.48817  0.11304 -0.13307 ( -0.00575  1.00000)
      5.72932      2.66757      3.66469     0.46725 -0.00069  0.16462 ( -0.00507  1.00000)
      4.45514      2.90327      7.74866     0.60107 -0.11485  0.22530 ( -0.00510  1.00000)
     11.13571      2.65877     12.16813     0.74426  0.26142  0.02063 ( -0.00507  1.00000)
      7.11125      6.40758      6.53712     0.41491  0.22868  0.03388 ( -0.00548  1.00000)
     10.50956      2.66789      9.02094     0.69939 -0.28885 -0.04731 ( -0.00483  1.00000)
      9.97159      1.07498      4.21016     0.33964 -0.17058  0.11482 ( -0.00492  1.00000)
      4.60786      8.23609     10.22015     0.28759 -0.08743 -0.14490 ( -0.00546  1.00000)
      7.65567      8.38982      3.81225     0.52430 -0.05756 -0.14009 ( -0.00517  1.00000)
      6.96066      9.05185      6.81627     0.34442 -0.05441  0.00685 ( -0.00536  1.00000)
      6.50701     11.58261      2.02488     0.42028  0.02335 -0.16056 ( -0.00532  1.00000)
      6.17504      8.70870     11.92176     0.79972  0.16050  0.26927 ( -0.00522  1.00000)
     12.39727      0.18460      0.71638     0.27613 -0.06277 -0.13273 ( -0.00488  1.00000)
      8.21883      5.39164      3.58516     0.71349  0.02776  0.17756 ( -0.00508  1.00000)
      3.40468      0.59964      1.56462     0.46577 -0.31671 -0.07423 ( -0.00559  1.00000)
     10.60949      5.60333      3.29348     0.53474 -0.12507 -0.21615 ( -0.00515  1.00000)
      9.43217      8.40115      9.02746     0.66311 -0.27545 -0.14547 ( -0.00523  1.00000)
      5.22110     11.85290     10.98336     0.28756  0.06351  0.02357 ( -0.00553  1.00000)
      4.56225      2.81576     12.23710     0.85228 -0.31140  0.13572 ( -0.00526  1.00000)
      1.62682      8.54426      1.93009     0.26826 -0.21751 -0.05566 ( -0.00531  1.00000)
      2.22079      2.58174      8.68520     0.37045  0.04580 -0.14701 ( -0.00534  1.00000)
     11.87163      1.52944      7.80134     0.28067 -0.02042 -0.00204 ( -0.00544  1.00000)
     12.14276      9.52301      0.78051     0.70410  0.00750  0.43252 ( -0.00497  1.00000)
      3.04886      6.35803      6.89670     0.29642 -0.07149  0.06798 ( -0.00529  1.00000)
     10.36076      8.00073      0.59841     0.77413  0.41365 -0.15275 ( -0.00500  1.00000)
      4.29827      4.48809      5.06304     0.46119 -0.07214  0.11840 ( -0.00540  1.00000)
     12.19718      7.30906      5.17601     0.74511 -0.13417 -0.23727 ( -0.00505  1.00000)
      2.83951      8.68885      6.73307     0.21275 -0.04714 -0.00967 ( -0.00506  1.00000)
      2.09682      4.09413      4.37935     1.00623  0.48089  0.28318 ( -0.00499  1.00000)
      1.33626      6.10502      1.81377     0.55185  0.30196 -0.03783 ( -0.00489  1.00000)
      1.44358      5.80985      8.53194     0.88436  0.11396 -0.37273 ( -0.00482  1.00000)
      8.86970      0.08291      7.65593     0.39617 -0.31534 -0.23198 ( -0.00502  1.00000)
     11.50007     11.92239      8.88356     0.38246  0.18251  0.03234 ( -0.00498  1.00000)
      6.34957      1.59487      8.28112     0.54876 -0.21689 -0.07062 ( -0.00535  1.00000)
      9.84611      3.41705      3.83597     0.35865  0.20907  0.06971 ( -0.00464  1.00000)
      1.84162      9.08492      8.83165     0.63381  0.08098 -0.14767 ( -0.00538  1.00000)
     10.47376      5.83410     11.52951     0.28787 -0.04896 -0.10164 ( -0.00522  1.00000)
      6.76687      4.08660      5.49814     0.34485 -0.09727 -0.09762 ( -0.00486  1.00000)
      8.24643      5.40313      0.58911     0.38216  0.06600 -0.00396 ( -0.00518  1.00000)
     10.23671      4.31846      7.31176     0.34597  0.05655 -0.11744 ( -0.00576  1.00000)
      1.54849      1.73828      1.66158     0.92876  0.36475  0.08244 ( -0.00517  1.00000)
     11.84669      8.04034      9.62872     0.59786  0.12447  0.15106 ( -0.00484  1.00000)
      2.91661     11.18175      0.16589     0.45573  0.36583  0.28026 ( -0.00465  1.00000)
      9.45349      0.97111     11.46931     0.21551  0.02398 -0.00700 ( -0.00509  1.00000)
      8.27854     10.11049     10.12217     0.37544  0.28758  0.04165 ( -0.00518  1.00000)
      8.44770     12.18648      9.54908     0.36507 -0.13886  0.20447 ( -0.00481  1.00000)
      7.89962      5.08511     10.09041     0.45352 -0.01525 -0.02762 ( -0.00523  1.00000)
      6.09579     11.52869      6.65528     0.41249 -0.26220  0.16723 ( -0.00504  1.00000)
      0.15986      4.25636      3.03030     0.62365 -0.20204  0.33731 ( -0.00473  1.00000)
     11.30682      3.13603      6.10920     0.28207 -0.06463 -0.02393 ( -0.00547  1.00000)
      1.27407     11.27939     11.50182     0.86482 -0.39087  0.22288 ( -0.00469  1.00000)
     10.25105      7.82556      6.73286     0.22948  0.04516 -0.05064 ( -0.00504  1.00000)
     12.28407     10.50376      6.66585     0.38291 -0.08708 -0.06116 ( -0.00608  1.00000)
      7.94540      2.01804      4.43867     0.55522  0.08066 -0.12126 ( -0.00541  1.00000)
      5.36096      5.57218     10.86842     0.36397 -0.04870 -0.01496 ( -0.00510  1.00000)
      6.27759      2.36751      1.16036     0.36384  0.01287 -0.15383 ( -0.00524  1.00000)
      4.57954      6.60612      8.50330     0.68596  0.22732  0.26393 ( -0.00538  1.00000)
     11.48754      5.12844      7.67601     0.74900  0.13283  0.28256 ( -0.00492  1.00000)
      2.71754      2.67741      1.17484     0.48462  0.12553 -0.29111 ( -0.00522  1.00000)
      6.29811      2.79770      9.24311     0.38127  0.13548  0.12960 ( -0.00519  1.00000)
      8.90383      2.95232      2.75109     0.27778  0.07669 -0.07364 ( -0.00538  1.00000)
      2.93619     10.15256      8.29650     0.30964  0.01930  0.03470 ( -0.00512  1.00000)
     11.07133      4.91196     10.42900     0.32847 -0.02278 -0.03870 ( -0.00544  1.00000)
      6.06856      4.11072      6.86648     0.41671  0.03760 -0.00588 ( -0.00541  1.00000)
      6.74528      5.33402      0.24512     0.77061 -0.21500  0.19740 ( -0.00488  1.00000)
      4.87481     12.38990      6.32118     0.67452 -0.16258  0.06508 ( -0.00541  1.00000)
     12.22632      4.15601      1.49100     0.29040  0.07271  0.10694 ( -0.00541  1.00000)
     11.87265      9.55625      9.46922     0.38265 -0.21235  0.12933 ( -0.00494  1.00000)
      2.01102      9.94873      0.27362     0.46388  0.12981 -0.20570 ( -0.00511  1.00000)
      8.56386      2.19620     12.01157     0.39563 -0.08927 -0.12722 ( -0.00521  1.00000)
      7.53120      8.78842     10.51080     0.37913  0.04465 -0.17089 ( -0.00514  1.00000)
      9.76316     11.44804      9.88920     0.76807 -0.18747 -0.30261 ( -0.00544  1.00000)
      7.47389      4.10439     11.24277     0.30261 -0.00360 -0.07606 ( -0.00527  1.00000)
      6.06923      1.26018      0.13262     0.39841 -0.03575  0.05755 ( -0.00572  1.00000)
      5.89381      7.28017      8.32829     0.48115  0.02206 -0.06523 ( -0.00552  1.00000)
      0.14879      2.78597      5.28128     0.73569  0.18403 -0.36281 ( -0.00467  1.00000)
     12.26892     11.28930     11.17409     0.30025 -0.00622  0.03558 ( -0.00558  1.00000)
      9.81860      8.26446      5.16966     0.50490 -0.01880  0.35517 ( -0.00475  1.00000)
     11.56869      9.31191      5.90108     0.63412  0.49297  0.04604 ( -0.00473  1.00000)
      6.94061      1.31428      5.23199     0.41010  0.15104 -0.02685 ( -0.00541  1.00000)
      4.71325      6.62842     11.82341     0.29199 -0.10962 -0.02404 ( -0.00521  1.00000)
      8.64668      1.44648      8.24217     0.44686  0.32787  0.12819 ( -0.00516  1.00000)
     10.52929     11.09581      8.02705     0.56928 -0.05136  0.36336 ( -0.00489  1.00000)
      3.79420      5.47643      4.12511     0.31584  0.07067 -0.16575 ( -0.00568  1.00000)
      0.69928      6.83258      3.91452     0.34826  0.05667 -0.12063 ( -0.00554  1.00000)
      1.89497      7.90697      5.56545     0.65914  0.28848  0.31025 ( -0.00475  1.00000)
      1.76747      2.94932      3.42434     0.30956 -0.17514 -0.17128 ( -0.00537  1.00000)
      2.91499      6.67084      1.93182     0.98785 -0.06874  0.18289 ( -0.00517  1.00000)
      0.73786      4.69985      9.25692     0.32126 -0.08475 -0.01793 ( -0.00549  1.00000)
      4.51089      6.48790      2.68195    -0.85340 -0.10131 -0.10827 ( -0.09923  6.00000)
      5.21446     10.89302      3.65062    -0.68074 -0.08519 -0.05576 ( -0.10709  6.00000)
      9.55001     11.30509      1.21196    -1.07882  0.00180  0.15692 ( -0.10421  6.00000)
      1.90979     10.63489      4.27496    -0.94923 -0.02486 -0.03209 ( -0.10036  6.00000)
      3.01443      0.64327      6.04286    -0.82870  0.05112 -0.15861 ( -0.10586  6.00000)
      2.55291     12.02377      8.86078    -0.84566 -0.05276 -0.06832 ( -0.10019  6.00000)
      5.58800      8.40268      4.39961    -0.86390 -0.12096 -0.03426 ( -0.10185  6.00000)
      9.54592     11.32793      6.66308    -0.86452  0.06216  0.20005 ( -0.10699  6.00000)
      5.32217      2.25827      2.83564    -0.73201 -0.09429 -0.05427 ( -0.09890  6.00000)
      3.79769      3.14189      7.03442    -0.91663 -0.07850 -0.00653 ( -0.10194  6.00000)
     11.75869      3.37564     11.85777    -0.74230 -0.22432 -0.08156 ( -0.09877  6.00000)
      7.67568      7.12856      6.81108    -0.91971 -0.12964  0.03044 ( -0.10495  6.00000)
      9.55320      2.82384      8.69191    -1.09721 -0.00666  0.16885 ( -0.10130  6.00000)
     10.29546      0.17393      4.54531    -0.61658  0.02106  0.07212 ( -0.09969  6.00000)
      4.54689      8.54931     11.11461    -1.03721  0.22672  0.09894 ( -0.10743  6.00000)
      8.61233      8.49938      3.53576    -0.71023  0.09300 -0.03903 ( -0.09711  6.00000)
      6.89802      9.95682      7.16346    -0.85170  0.03569 -0.07118 ( -0.10321  6.00000)
      6.86419     11.63861      1.11227    -1.22167  0.13236  0.08081 ( -0.10337  6.00000)
      7.00413      8.82688     12.42696    -0.97854 -0.08474 -0.06524 ( -0.10483  6.00000)
      0.12880      0.77183      1.54059    -0.74758 -0.16894  0.08141 ( -0.09842  6.00000)
      7.26730      5.20705      3.31957    -0.86080 -0.02961 -0.19158 ( -0.09765  6.00000)
      3.78518     12.20158      1.32264    -0.81117  0.11828 -0.12635 ( -0.10535  6.00000)
     10.11885      5.16591      4.02555    -0.95372  0.00176 -0.01919 ( -0.10451  6.00000)
     10.13492      7.78312      8.75533    -0.99027  0.14898 -0.12690 ( -0.10372  6.00000)
      4.72050      0.22861     10.80878    -0.71551 -0.25740 -0.15099 ( -0.10240  6.00000)
      3.67632      3.14635     12.01519    -1.05096  0.05067 -0.01497 ( -0.10268  6.00000)
      1.15809      9.36976      1.79908    -0.86821  0.02343 -0.00889 ( -0.10728  6.00000)
      1.79417      2.75187      9.54644    -0.81981 -0.07159 -0.11852 ( -0.10508  6.00000)
     11.81683      1.35832      8.75088    -0.89850  0.08499 -0.08959 ( -0.10048  6.00000)
     11.41518      9.30039      0.13342    -1.00370 -0.26359 -0.01408 ( -0.10278  6.00000)
      3.05543      5.80929      7.70196    -1.09874 -0.00101  0.05501 ( -0.10450  6.00000)
      9.54427      7.47032      0.82137    -1.11369 -0.18476  0.10659 ( -0.10129  6.00000)
      8.15499      0.60178      8.12997    -0.92708  0.18950 -0.03436 ( -0.10239  6.00000)
     11.05258     11.02027      8.88563    -1.07128  0.13279 -0.05991 ( -0.10161  6.00000)
      3.46132      4.80099      4.68670    -0.96633 -0.10144 -0.05342 ( -0.10580  6.00000)
      0.53125      6.75858      4.85291    -1.02770 -0.15640  0.07867 ( -0.10384  6.00000)
      2.80305      8.29899      5.83177    -0.94375 -0.02907 -0.23422 ( -0.10429  6.00000)
      1.35728      3.49896      4.10724    -1.25658 -0.16732 -0.08947 ( -0.10603  6.00000)
      1.96933      6.89151      1.86879    -1.11863 -0.02588  0.02701 ( -0.10615  6.00000)
      0.49971      5.52623      8.80455    -1.14775 -0.16806  0.06856 ( -0.09976  6.00000)
     10.70842      5.08603      7.03546    -0.90358  0.01263 -0.10358 ( -0.10231  6.00000)
      2.40080      2.13138      1.92389    -1.23761 -0.08268  0.23436 ( -0.10517  6.00000)
      5.75130      2.05584      8.88632    -0.80717  0.07470 -0.04464 ( -0.10270  6.00000)
      9.66583      2.56862      3.24981    -0.73519 -0.15293  0.05919 ( -0.09616  6.00000)
      2.60701      9.21741      8.26542    -0.78449 -0.02166  0.03483 ( -0.10648  6.00000)
     10.29469      5.45368     10.63033    -0.62012  0.03566  0.11911 ( -0.10189  6.00000)
      6.22619      4.71294      6.10245    -0.87304 -0.14096 -0.03648 ( -0.09735  6.00000)
      7.53351      4.71712      0.44191    -0.79177  0.14130 -0.05379 ( -0.09728  6.00000)
      5.81363     12.30438      6.09597    -0.86408  0.10257 -0.15381 ( -0.10206  6.00000)
     12.16441      4.76978      2.24332    -0.99727 -0.01108 -0.13976 ( -0.10046  6.00000)
     12.40371      8.84345      9.96012    -0.90683 -0.09352  0.07385 ( -0.09717  6.00000)
      2.64017     10.34240     12.04267    -1.16393  0.08706 -0.05942 ( -0.09908  6.00000)
      9.47455      1.80066     12.01221    -0.80897 -0.00194  0.05338 ( -0.10339  6.00000)
      7.96974      9.25448      9.75348    -0.92479 -0.07269  0.05196 ( -0.10373  6.00000)
      9.00584     11.84024     10.32989    -1.00478  0.03398 -0.00305 ( -0.10285  6.00000)
      7.57077      4.16658     10.28260    -0.93307  0.07579  0.13733 ( -0.10414  6.00000)
      6.17817      2.19584      0.20016    -1.07051  0.10733  0.04221 ( -0.10397  6.00000)
      5.24094      7.08973      9.01188    -0.89083 -0.06829 -0.10519 ( -0.10341  6.00000)
     11.85969      2.36540      5.89848    -0.86111 -0.11029  0.13379 ( -0.10037  6.00000)
      0.53538     11.96037     11.20686    -1.00589  0.29479 -0.01575 ( -0.09576  6.00000)
     10.56829      7.96968      5.80168    -0.95509 -0.16203 -0.07619 ( -0.10385  6.00000)
     12.04383     10.21349      5.82709    -1.05624 -0.25344  0.21579 ( -0.10592  6.00000)
      7.31329      2.20499      5.16160    -0.86166  0.02078 -0.00713 ( -0.10027  6.00000)
      5.15764      5.75473     11.83622    -0.90662  0.05411 -0.07409 ( -0.10130  6.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):   0.15542  0.00645  0.00453




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


 Linear response to external field, progress :
  Direction:   2


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


   POT+DIJ:  cpu time      0.1757: real time      0.1767
    HAMIL1:  cpu time      0.6144: real time      0.6720
    LRDIAG:  cpu time      0.5365: real time      0.5988
    LRDIIS:  cpu time      1.9669: real time      1.9786
    LRDIAG:  cpu time      0.5077: real time      0.5108
    --------------------------------------------
      LOOP:  cpu time      3.8014: real time      3.9370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.65189565
  ---------------------------------------------------
  free energy    TOTEN  =        -4.65189565 eV

  energy without entropy =       -4.65189565


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


   POT+DIJ:  cpu time      0.1536: real time      0.1543
    HAMIL1:  cpu time      0.5119: real time      0.5149
    LRDIAG:  cpu time      0.4990: real time      0.5021
    LRDIIS:  cpu time      1.6974: real time      1.7070
    LRDIAG:  cpu time      0.5104: real time      0.5136
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.5419: real time      3.5622

 Broyden mixing:
  rms(total) = 0.42815E+00    rms(broyden)= 0.42728E+00
  rms(prec ) = 0.51991E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.93940839
  ---------------------------------------------------
  free energy    TOTEN  =        -4.93940839 eV

  energy without entropy =       -4.93940839


----------------------------------------- Iteration    2(   3)  ---------------------------------------


   POT+DIJ:  cpu time      0.1462: real time      0.1469
    HAMIL1:  cpu time      0.5066: real time      0.5095
    LRDIAG:  cpu time      0.5021: real time      0.5054
    LRDIIS:  cpu time      1.8588: real time      1.8692
    LRDIAG:  cpu time      0.4827: real time      0.4860
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.6930: real time      3.7146

 Broyden mixing:
  rms(total) = 0.28434E+00    rms(broyden)= 0.28427E+00
  rms(prec ) = 0.33316E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6450
  0.6450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.02686756
  -V(xc)+E(xc)   XCENC  =         0.49713131
  PAW double counting   =         0.35945502       -0.35809771
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -3.99387786
  ---------------------------------------------------
  free energy    TOTEN  =        -4.52225680 eV

  energy without entropy =       -4.52225680


----------------------------------------- Iteration    2(   4)  ---------------------------------------


   POT+DIJ:  cpu time      0.1475: real time      0.1482
    HAMIL1:  cpu time      0.5205: real time      0.5235
    LRDIAG:  cpu time      0.5002: real time      0.5031
    LRDIIS:  cpu time      1.7161: real time      1.7244
    LRDIAG:  cpu time      0.4855: real time      0.4887
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.5490: real time      3.5680

 Broyden mixing:
  rms(total) = 0.11808E+00    rms(broyden)= 0.11802E+00
  rms(prec ) = 0.13908E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7473
  1.0224  0.4721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.80276318
  -V(xc)+E(xc)   XCENC  =         0.50745559
  PAW double counting   =         0.30042028       -0.29926683
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.18563077
  ---------------------------------------------------
  free energy    TOTEN  =        -4.47978492 eV

  energy without entropy =       -4.47978492


----------------------------------------- Iteration    2(   5)  ---------------------------------------


   POT+DIJ:  cpu time      0.1493: real time      0.1500
    HAMIL1:  cpu time      0.5157: real time      0.5186
    LRDIAG:  cpu time      0.4964: real time      0.4994
    LRDIIS:  cpu time      1.8845: real time      1.8954
    LRDIAG:  cpu time      0.4841: real time      0.4874
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.7324: real time      3.7543

 Broyden mixing:
  rms(total) = 0.19786E-01    rms(broyden)= 0.19754E-01
  rms(prec ) = 0.23318E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  1.1057  0.7748  0.4610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.84935104
  -V(xc)+E(xc)   XCENC  =         0.55553249
  PAW double counting   =         0.42080288       -0.41886239
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16312045
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45499850 eV

  energy without entropy =       -4.45499850


----------------------------------------- Iteration    2(   6)  ---------------------------------------


   POT+DIJ:  cpu time      0.1333: real time      0.1339
    HAMIL1:  cpu time      0.5225: real time      0.5254
    LRDIAG:  cpu time      0.5025: real time      0.5054
    LRDIIS:  cpu time      1.9335: real time      1.9444
    LRDIAG:  cpu time      0.4838: real time      0.4869
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.7568: real time      3.7783

 Broyden mixing:
  rms(total) = 0.13897E-01    rms(broyden)= 0.13893E-01
  rms(prec ) = 0.16317E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7406
  1.1350  0.9005  0.4634  0.4634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86350843
  -V(xc)+E(xc)   XCENC  =         0.56847243
  PAW double counting   =         0.49226503       -0.48997317
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.15950138
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45224551 eV

  energy without entropy =       -4.45224551


----------------------------------------- Iteration    2(   7)  ---------------------------------------


   POT+DIJ:  cpu time      0.1490: real time      0.1497
    HAMIL1:  cpu time      0.5193: real time      0.5221
    LRDIAG:  cpu time      0.5005: real time      0.5035
    LRDIIS:  cpu time      1.9403: real time      1.9511
    LRDIAG:  cpu time      0.4835: real time      0.4868
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.7684: real time      3.7900

 Broyden mixing:
  rms(total) = 0.26778E-02    rms(broyden)= 0.26747E-02
  rms(prec ) = 0.30034E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8058
  1.1426  1.1426  0.8160  0.4474  0.4806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86431623
  -V(xc)+E(xc)   XCENC  =         0.57084003
  PAW double counting   =         0.52402266       -0.52158320
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16466656
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45570331 eV

  energy without entropy =       -4.45570331


----------------------------------------- Iteration    2(   8)  ---------------------------------------


   POT+DIJ:  cpu time      0.1438: real time      0.1445
    HAMIL1:  cpu time      0.5120: real time      0.5149
    LRDIAG:  cpu time      0.5010: real time      0.5039
    LRDIIS:  cpu time      1.9597: real time      1.9708
    LRDIAG:  cpu time      0.4812: real time      0.4842
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.8171: real time      3.8390

 Broyden mixing:
  rms(total) = 0.13455E-02    rms(broyden)= 0.13450E-02
  rms(prec ) = 0.15183E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8126
  1.4099  1.1107  0.8599  0.5251  0.5251  0.4449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86356244
  -V(xc)+E(xc)   XCENC  =         0.57196588
  PAW double counting   =         0.56004248       -0.55743218
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16786028
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45684654 eV

  energy without entropy =       -4.45684654


----------------------------------------- Iteration    2(   9)  ---------------------------------------


   POT+DIJ:  cpu time      0.1433: real time      0.1439
    HAMIL1:  cpu time      0.5179: real time      0.5210
    LRDIAG:  cpu time      0.4998: real time      0.5029
    LRDIIS:  cpu time      1.9745: real time      1.9858
    LRDIAG:  cpu time      0.4793: real time      0.4825
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8127: real time      3.8350

 Broyden mixing:
  rms(total) = 0.76582E-03    rms(broyden)= 0.76564E-03
  rms(prec ) = 0.87618E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8384
  1.6117  1.0315  1.0315  0.7960  0.5025  0.4478  0.4478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86375889
  -V(xc)+E(xc)   XCENC  =         0.57242716
  PAW double counting   =         0.57675999       -0.57407008
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16812915
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45677097 eV

  energy without entropy =       -4.45677097


----------------------------------------- Iteration    2(  10)  ---------------------------------------


   POT+DIJ:  cpu time      0.1376: real time      0.1381
    HAMIL1:  cpu time      0.5129: real time      0.5159
    LRDIAG:  cpu time      0.4978: real time      0.5010
    LRDIIS:  cpu time      1.8635: real time      1.8728
    LRDIAG:  cpu time      0.4879: real time      0.4908
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.6957: real time      3.7157

 Broyden mixing:
  rms(total) = 0.19778E-03    rms(broyden)= 0.19763E-03
  rms(prec ) = 0.21784E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8783
  1.7634  1.1289  1.1289  0.8622  0.7480  0.5067  0.4424  0.4458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86409898
  -V(xc)+E(xc)   XCENC  =         0.57263731
  PAW double counting   =         0.58695599       -0.58421614
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16791682
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45663864 eV

  energy without entropy =       -4.45663864


----------------------------------------- Iteration    2(  11)  ---------------------------------------


   POT+DIJ:  cpu time      0.1405: real time      0.1411
    HAMIL1:  cpu time      0.5203: real time      0.5232
    LRDIAG:  cpu time      0.4912: real time      0.4942
    LRDIIS:  cpu time      2.1077: real time      2.1195
    LRDIAG:  cpu time      0.4857: real time      0.4890
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9412: real time      3.9640

 Broyden mixing:
  rms(total) = 0.13740E-03    rms(broyden)= 0.13735E-03
  rms(prec ) = 0.15967E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8702
  1.9058  1.2918  1.0391  0.9419  0.7776  0.5247  0.4606  0.4606  0.4299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86413591
  -V(xc)+E(xc)   XCENC  =         0.57258859
  PAW double counting   =         0.59114711       -0.58838656
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16783498
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45662173 eV

  energy without entropy =       -4.45662173


----------------------------------------- Iteration    2(  12)  ---------------------------------------


   POT+DIJ:  cpu time      0.1437: real time      0.1445
    HAMIL1:  cpu time      0.5112: real time      0.5172
    LRDIAG:  cpu time      0.5006: real time      0.5037
    LRDIIS:  cpu time      2.1139: real time      2.1260
    LRDIAG:  cpu time      0.4833: real time      0.4865
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9543: real time      3.9807

 Broyden mixing:
  rms(total) = 0.45179E-04    rms(broyden)= 0.45135E-04
  rms(prec ) = 0.52388E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8770
  1.9963  1.2997  1.0184  1.0184  0.8171  0.8171  0.5028  0.4494  0.4494  0.4010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86410878
  -V(xc)+E(xc)   XCENC  =         0.57255750
  PAW double counting   =         0.59238233       -0.58961574
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16784708
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45663177 eV

  energy without entropy =       -4.45663177


----------------------------------------- Iteration    2(  13)  ---------------------------------------


   POT+DIJ:  cpu time      0.1448: real time      0.1455
    HAMIL1:  cpu time      0.5114: real time      0.5144
    LRDIAG:  cpu time      0.5027: real time      0.5057
    LRDIIS:  cpu time      1.9931: real time      2.0032
    LRDIAG:  cpu time      0.4874: real time      0.4906
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8440: real time      3.8652

 Broyden mixing:
  rms(total) = 0.14075E-04    rms(broyden)= 0.14052E-04
  rms(prec ) = 0.16098E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8736
  2.0196  1.3232  1.0488  1.0488  0.8744  0.8744  0.6389  0.5019  0.4546  0.4428
  0.3825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86408375
  -V(xc)+E(xc)   XCENC  =         0.57254211
  PAW double counting   =         0.59277351       -0.59000515
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16786466
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45663794 eV

  energy without entropy =       -4.45663794


----------------------------------------- Iteration    2(  14)  ---------------------------------------


   POT+DIJ:  cpu time      0.1332: real time      0.1338
    HAMIL1:  cpu time      0.5220: real time      0.5254
    LRDIAG:  cpu time      0.4966: real time      0.4995
    LRDIIS:  cpu time      2.1583: real time      2.1709
    LRDIAG:  cpu time      0.4865: real time      0.4894
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9923: real time      4.0159

 Broyden mixing:
  rms(total) = 0.71989E-05    rms(broyden)= 0.71844E-05
  rms(prec ) = 0.82525E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8587
  2.0255  1.3665  1.0998  0.9920  0.9920  0.8469  0.7569  0.5061  0.4572  0.4572
  0.4333  0.3704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86407981
  -V(xc)+E(xc)   XCENC  =         0.57253762
  PAW double counting   =         0.59281768       -0.59004967
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16785307
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45662724 eV

  energy without entropy =       -4.45662724


----------------------------------------- Iteration    2(  15)  ---------------------------------------


   POT+DIJ:  cpu time      0.1346: real time      0.1351
    HAMIL1:  cpu time      0.5194: real time      0.5222
    LRDIAG:  cpu time      0.4966: real time      0.4995
    LRDIIS:  cpu time      2.0031: real time      2.0130
    LRDIAG:  cpu time      0.4821: real time      0.4855
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8318: real time      3.8524

 Broyden mixing:
  rms(total) = 0.32563E-05    rms(broyden)= 0.32398E-05
  rms(prec ) = 0.35442E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8482
  2.0258  1.3857  1.1593  0.9907  0.9907  0.8151  0.8151  0.6812  0.5043  0.4507
  0.4482  0.4089  0.3507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86407911
  -V(xc)+E(xc)   XCENC  =         0.57253645
  PAW double counting   =         0.59281724       -0.59004864
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16785607
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45663013 eV

  energy without entropy =       -4.45663013


----------------------------------------- Iteration    2(  16)  ---------------------------------------


   POT+DIJ:  cpu time      0.1440: real time      0.1446
    HAMIL1:  cpu time      0.5243: real time      0.5274
    LRDIAG:  cpu time      0.5020: real time      0.5052
    LRDIIS:  cpu time      2.2207: real time      2.2338
    LRDIAG:  cpu time      0.4848: real time      0.4878
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.0473: real time      4.0712

 Broyden mixing:
  rms(total) = 0.24355E-05    rms(broyden)= 0.24180E-05
  rms(prec ) = 0.25759E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8545
  2.0256  1.3977  1.2186  0.9682  0.9682  0.9210  0.9210  0.7727  0.6230  0.5002
  0.4539  0.4457  0.4028  0.3449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86407923
  -V(xc)+E(xc)   XCENC  =         0.57253639
  PAW double counting   =         0.59281247       -0.59004370
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16783358
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45660765 eV

  energy without entropy =       -4.45660765


----------------------------------------- Iteration    2(  17)  ---------------------------------------


   POT+DIJ:  cpu time      0.1456: real time      0.1463
    HAMIL1:  cpu time      0.5114: real time      0.5143
    LRDIAG:  cpu time      0.5016: real time      0.5045
    LRDIIS:  cpu time      2.2831: real time      2.2958
    LRDIAG:  cpu time      0.4836: real time      0.4868
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.1086: real time      4.1329

 Broyden mixing:
  rms(total) = 0.21665E-05    rms(broyden)= 0.21499E-05
  rms(prec ) = 0.23262E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9174
  2.0520  2.0520  1.3612  1.1832  1.0442  1.0442  0.8786  0.8786  0.7132  0.5042
  0.4533  0.4533  0.4340  0.3826  0.3260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86407957
  -V(xc)+E(xc)   XCENC  =         0.57253653
  PAW double counting   =         0.59280902       -0.59004056
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16779666
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45657124 eV

  energy without entropy =       -4.45657124


----------------------------------------- Iteration    2(  18)  ---------------------------------------


   POT+DIJ:  cpu time      0.1489: real time      0.1495
    HAMIL1:  cpu time      0.5192: real time      0.5222
    LRDIAG:  cpu time      0.4946: real time      0.4976
    LRDIIS:  cpu time      2.1058: real time      2.1163
    LRDIAG:  cpu time      0.4856: real time      0.4888
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.9433: real time      3.9645

 Broyden mixing:
  rms(total) = 0.10033E-05    rms(broyden)= 0.96835E-06
  rms(prec ) = 0.10856E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9267
  2.3193  2.0389  1.3901  1.2184  1.0700  1.0700  0.9015  0.9015  0.7613  0.6397
  0.5019  0.4506  0.4492  0.4176  0.3728  0.3242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86407992
  -V(xc)+E(xc)   XCENC  =         0.57253661
  PAW double counting   =         0.59280444       -0.59003565
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16778837
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45656289 eV

  energy without entropy =       -4.45656289


----------------------------------------- Iteration    2(  19)  ---------------------------------------


   POT+DIJ:  cpu time      0.1403: real time      0.1410
    HAMIL1:  cpu time      0.5148: real time      0.5177
    LRDIAG:  cpu time      0.4982: real time      0.5012
    LRDIIS:  cpu time      2.2843: real time      2.2971
    LRDIAG:  cpu time      0.4847: real time      0.4881
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      4.1243: real time      4.1482

 Broyden mixing:
  rms(total) = 0.22102E-05    rms(broyden)= 0.21940E-05
  rms(prec ) = 0.24631E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9227
  2.7985  2.0350  1.4238  1.2966  1.0722  1.0722  0.8922  0.8922  0.7781  0.6714
  0.5029  0.4503  0.4503  0.4248  0.3809  0.3317  0.2124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86407993
  -V(xc)+E(xc)   XCENC  =         0.57253662
  PAW double counting   =         0.59280488       -0.59003660
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16779802
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45657304 eV

  energy without entropy =       -4.45657304


----------------------------------------- Iteration    2(  20)  ---------------------------------------


   POT+DIJ:  cpu time      0.1282: real time      0.1288
    HAMIL1:  cpu time      0.5249: real time      0.5279
    LRDIAG:  cpu time      0.4992: real time      0.5026
    LRDIIS:  cpu time      2.2943: real time      2.3070
    LRDIAG:  cpu time      0.4764: real time      0.4797
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      4.0935: real time      4.1173

 Broyden mixing:
  rms(total) = 0.28516E-05    rms(broyden)= 0.28359E-05
  rms(prec ) = 0.31312E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8630
  2.1960  2.0835  1.3551  1.3551  1.0815  1.0815  0.8884  0.8884  0.7956  0.6879
  0.5031  0.4515  0.4515  0.4313  0.3867  0.3371  0.2693  0.2899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86407995
  -V(xc)+E(xc)   XCENC  =         0.57253660
  PAW double counting   =         0.59280525       -0.59003639
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16779875
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45657324 eV

  energy without entropy =       -4.45657324


----------------------------------------- Iteration    2(  21)  ---------------------------------------


   POT+DIJ:  cpu time      0.1497: real time      0.1505
    HAMIL1:  cpu time      0.5259: real time      0.5290
    LRDIAG:  cpu time      0.5023: real time      0.5061
    LRDIIS:  cpu time      2.3211: real time      2.3340
    LRDIAG:  cpu time      0.4842: real time      0.4873
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.1975: real time      4.2227

 Broyden mixing:
  rms(total) = 0.63452E-05    rms(broyden)= 0.63389E-05
  rms(prec ) = 0.70293E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8435
  2.1867  2.0375  1.4429  1.3428  1.0778  1.0317  1.0317  0.8379  0.8379  0.7204
  0.5094  0.4962  0.4524  0.4452  0.4096  0.3653  0.3178  0.2420  0.2420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86407981
  -V(xc)+E(xc)   XCENC  =         0.57253654
  PAW double counting   =         0.59280459       -0.59003612
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16778787
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45656268 eV

  energy without entropy =       -4.45656268


----------------------------------------- Iteration    2(  22)  ---------------------------------------


   POT+DIJ:  cpu time      0.1437: real time      0.1444
    HAMIL1:  cpu time      0.5121: real time      0.5149
    LRDIAG:  cpu time      0.4952: real time      0.4987
    LRDIIS:  cpu time      2.3180: real time      2.3306
    LRDIAG:  cpu time      0.4842: real time      0.4876
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.1519: real time      4.1760

 Broyden mixing:
  rms(total) = 0.79303E-05    rms(broyden)= 0.79245E-05
  rms(prec ) = 0.87864E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8129
  2.1883  2.0051  1.4313  1.3433  1.0915  1.0915  0.9373  0.8456  0.8456  0.7224
  0.3480  0.3480  0.5068  0.4907  0.4533  0.4441  0.4073  0.3618  0.3139  0.0818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86407994
  -V(xc)+E(xc)   XCENC  =         0.57253662
  PAW double counting   =         0.59280582       -0.59003706
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16779948
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45657404 eV

  energy without entropy =       -4.45657404


----------------------------------------- Iteration    2(  23)  ---------------------------------------


   POT+DIJ:  cpu time      0.1363: real time      0.1370
    HAMIL1:  cpu time      0.5137: real time      0.5165
    LRDIAG:  cpu time      0.5017: real time      0.5048
    LRDIIS:  cpu time      2.3865: real time      2.4003
    LRDIAG:  cpu time      0.4796: real time      0.4832
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      4.2448: real time      4.2700

 Broyden mixing:
  rms(total) = 0.97119E-05    rms(broyden)= 0.97082E-05
  rms(prec ) = 0.10756E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7750
  2.1935  2.0050  1.4159  1.3360  1.0903  1.0903  0.9486  0.8437  0.8437  0.7216
  0.3511  0.3511  0.5064  0.4897  0.4534  0.4440  0.4070  0.3613  0.3134  0.0164
  0.0917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86407995
  -V(xc)+E(xc)   XCENC  =         0.57253663
  PAW double counting   =         0.59280643       -0.59003796
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16779475
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45656960 eV

  energy without entropy =       -4.45656960


----------------------------------------- Iteration    2(  24)  ---------------------------------------


   POT+DIJ:  cpu time      0.1305: real time      0.1312
    HAMIL1:  cpu time      0.5235: real time      0.5268
    LRDIAG:  cpu time      0.4999: real time      0.5030
    LRDIIS:  cpu time      2.3664: real time      2.3796
    LRDIAG:  cpu time      0.4833: real time      0.4866
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      4.2020: real time      4.2266

 Broyden mixing:
  rms(total) = 0.10808E-04    rms(broyden)= 0.10806E-04
  rms(prec ) = 0.11959E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7403
  2.1964  2.0050  1.4151  1.3379  1.0897  1.0897  0.9487  0.8436  0.8436  0.7218
  0.3531  0.3531  0.5064  0.4896  0.4534  0.4440  0.4069  0.3612  0.3133  0.0110
  0.0110  0.0924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86407995
  -V(xc)+E(xc)   XCENC  =         0.57253663
  PAW double counting   =         0.59280632       -0.59003767
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16779633
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45657100 eV

  energy without entropy =       -4.45657100


----------------------------------------- Iteration    2(  25)  ---------------------------------------


   POT+DIJ:  cpu time      0.1453: real time      0.1460
    HAMIL1:  cpu time      0.5311: real time      0.5346
    LRDIAG:  cpu time      0.4965: real time      0.4995
    LRDIIS:  cpu time      2.4072: real time      2.4207
    LRDIAG:  cpu time      0.4829: real time      0.4861
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      4.2664: real time      4.2913

 Broyden mixing:
  rms(total) = 0.11193E-04    rms(broyden)= 0.11192E-04
  rms(prec ) = 0.12385E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7199
  2.2221  2.0220  1.4714  1.3323  1.0813  1.0813  0.8902  0.8902  0.8321  0.7393
  0.3816  0.3816  0.5078  0.4940  0.4532  0.4439  0.4052  0.3579  0.3067  0.0533
  0.0533  0.0098  0.1463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86407996
  -V(xc)+E(xc)   XCENC  =         0.57253663
  PAW double counting   =         0.59280645       -0.59003796
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16779786
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45657269 eV

  energy without entropy =       -4.45657269


----------------------------------------- Iteration    2(  26)  ---------------------------------------


   POT+DIJ:  cpu time      0.1439: real time      0.1447
    HAMIL1:  cpu time      0.5165: real time      0.5192
    LRDIAG:  cpu time      0.5013: real time      0.5043
    LRDIIS:  cpu time      2.4047: real time      2.4179
    LRDIAG:  cpu time      0.4826: real time      0.4857
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      4.2516: real time      4.2753

 Broyden mixing:
  rms(total) = 0.11171E-04    rms(broyden)= 0.11171E-04
  rms(prec ) = 0.12348E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7101
  2.2725  2.0329  1.5178  1.3544  1.0496  1.0496  0.9733  0.8424  0.8424  0.7405
  0.4793  0.4793  0.5048  0.4878  0.4535  0.4432  0.4038  0.3563  0.3070  0.0991
  0.0498  0.0104  0.1463  0.1463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.86407996
  -V(xc)+E(xc)   XCENC  =         0.57253663
  PAW double counting   =         0.59280578       -0.59003782
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.16780238
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45657774 eV

  energy without entropy =       -4.45657774


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


 change of polarisation eV/A/(eV/A) component  2 :     0.082     8.930     0.039
 dielectric tensor                  component  2 :     0.008     1.842     0.004


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


    FORLOC:  cpu time      0.0282: real time      0.0284
    FORNL :  cpu time      0.5749: real time      0.5785
    STRESS:  cpu time      1.7160: real time      1.7267
    FORCOR:  cpu time      0.0805: real time      0.0810
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)  -11.52347

 E6    (eV) :    -9.9102
 E8    (eV) :    -1.6133
 % E8        : 14.00
    FORVDW:  cpu time      3.3876: real time      3.4084
    FORLOC:  cpu time      0.0282: real time      0.0284
    FORNL :  cpu time      0.5674: real time      0.5711
    STRESS:  cpu time      1.7276: real time      1.7392
    FORCOR:  cpu time      0.0752: real time      0.0756
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)  -11.52347

 E6    (eV) :    -9.9102
 E8    (eV) :    -1.6133
 % E8        : 14.00
    FORVDW:  cpu time      3.3781: real time      3.3979
    FORNLD:  cpu time      1.7535: real time      1.7649

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (e Angst)
 -----------------------------------------------------------------------------
     0.61112 -1.02510  0.13302           ( -0.00446 -0.00582  0.05737)
    -1.02472  0.33525 -0.38857           ( -0.00582  0.00619 -0.01836)
     0.13292 -0.38844 -0.68825           (  0.05737 -0.01836 -0.07587)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (C/m^2)
 -----------------------------------------------------------------------------
     0.00510 -0.00855  0.00111
    -0.00855  0.00280 -0.00324
     0.00111 -0.00324 -0.00574


      POSITION         DIRECTION 2           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      4.89976      7.27113      3.23072     0.21210  0.77582  0.42223 ( -0.00470  1.00000)
      5.39468     11.50585      4.40230     0.13270  0.41488  0.25525 ( -0.00508  1.00000)
      9.98360     10.83267      0.49141    -0.09260  0.42332  0.04495 ( -0.00537  1.00000)
      2.31283      9.93918      4.86679    -0.18886  0.65700 -0.26714 ( -0.00510  1.00000)
      2.60970      0.09423      5.32898     0.04713  0.53242  0.21613 ( -0.00512  1.00000)
      3.26683     12.07848      9.56087     0.14411  0.33529  0.10138 ( -0.00508  1.00000)
      5.57003      9.36829      4.15312    -0.13960  1.13361 -0.31918 ( -0.00499  1.00000)
      9.75106     11.87878      5.83471     0.17342  0.65507 -0.54106 ( -0.00470  1.00000)
      4.51645      2.77198      2.75616     0.09211  0.28372  0.02811 ( -0.00561  1.00000)
      3.63249      2.30623      6.50255     0.25729  0.72538  0.23383 ( -0.00495  1.00000)
      0.06609      2.80453     11.63546     0.05628  0.19895 -0.01341 ( -0.00569  1.00000)
      8.48875      6.70862      7.09792     0.04393  0.26833  0.02579 ( -0.00555  1.00000)
      9.04211      3.31976      9.40481    -0.18928  0.45501  0.15686 ( -0.00496  1.00000)
     11.22565      0.42792      4.78991     0.00677  0.43365  0.05859 ( -0.00522  1.00000)
      3.74619      9.10655     11.27108    -0.34455  0.61361  0.22594 ( -0.00505  1.00000)
      8.57468      7.79239      2.85336    -0.04359  0.30727 -0.03984 ( -0.00534  1.00000)
      7.16721      9.79606      8.09917     0.01261  0.28108 -0.08821 ( -0.00518  1.00000)
      7.82800     11.56697      1.21009    -0.12958  0.32535  0.01873 ( -0.00522  1.00000)
      6.95248      9.72241      0.32999     0.04194  0.63642  0.20205 ( -0.00549  1.00000)
     11.71957      1.30113      1.59732     0.01449  0.33987 -0.00665 ( -0.00525  1.00000)
      7.44197      4.82644      2.43735     0.02075  0.28984 -0.02638 ( -0.00544  1.00000)
      4.63946     12.42577      0.92752    -0.05554  0.28988 -0.02947 ( -0.00550  1.00000)
     10.37529      5.52782      4.93322    -0.02604  0.38483  0.00800 ( -0.00489  1.00000)
     10.16358      6.96723      9.36751    -0.06790  0.77029 -0.26945 ( -0.00483  1.00000)
      5.19115      0.82017     10.15956     0.18512  0.60890 -0.29583 ( -0.00501  1.00000)
      3.82519      4.11435     12.02616     0.11285  0.53635 -0.03889 ( -0.00535  1.00000)
      1.41550      9.95020      2.53320     0.06503  0.36269  0.17126 ( -0.00530  1.00000)
      2.47205      2.79986     10.23285     0.01952  0.31498  0.04385 ( -0.00535  1.00000)
      0.27135      1.72928      9.03781     0.18993  0.39424  0.10757 ( -0.00506  1.00000)
     11.81927      8.98421     11.68349     0.00336  0.28818  0.08751 ( -0.00482  1.00000)
      3.23153      4.87344      7.43946    -0.15864  0.87055  0.11110 ( -0.00511  1.00000)
      8.84200      8.01784      0.39619    -0.14668  0.29198 -0.00830 ( -0.00527  1.00000)
      5.36711      6.22113      2.26263    -0.06801  0.32756 -0.01564 ( -0.00531  1.00000)
      4.37058     11.03302      3.21244     0.01566  0.30016 -0.14731 ( -0.00539  1.00000)
      9.65022     10.87405      2.11747     0.07715  0.34382  0.06604 ( -0.00503  1.00000)
      0.98715     10.65140      4.64814     0.07575  0.29368 -0.05336 ( -0.00508  1.00000)
      2.60764      0.43064      6.86714    -0.04748  0.34201 -0.06671 ( -0.00566  1.00000)
      1.83402     11.84482      9.48747    -0.01750  0.31659  0.00535 ( -0.00543  1.00000)
      4.98861      8.42724      5.17548     0.03476  0.28204 -0.03429 ( -0.00535  1.00000)
      8.74432     10.88597      6.46417     0.14079  0.44301 -0.00274 ( -0.00575  1.00000)
      5.72932      2.66757      3.66469    -0.00808  0.30874 -0.09695 ( -0.00507  1.00000)
      4.45514      2.90327      7.74866    -0.10567  0.28933 -0.14347 ( -0.00510  1.00000)
     11.13571      2.65877     12.16813     0.25732  0.36682 -0.00163 ( -0.00507  1.00000)
      7.11125      6.40758      6.53712     0.24129  0.60366  0.10614 ( -0.00548  1.00000)
     10.50956      2.66789      9.02094    -0.33139  0.47785 -0.03974 ( -0.00483  1.00000)
      9.97159      1.07498      4.21016    -0.21005  0.73452 -0.25250 ( -0.00492  1.00000)
      4.60786      8.23609     10.22015    -0.09603  0.50564  0.29338 ( -0.00546  1.00000)
      7.65567      8.38982      3.81225    -0.05230  0.29996 -0.01117 ( -0.00517  1.00000)
      6.96066      9.05185      6.81627    -0.04551  0.57542  0.11327 ( -0.00536  1.00000)
      6.50701     11.58261      2.02488     0.04417  0.32529 -0.06457 ( -0.00532  1.00000)
      6.17504      8.70870     11.92176     0.15107  0.27386  0.02310 ( -0.00522  1.00000)
     12.39727      0.18460      0.71638    -0.05520  0.44653  0.20342 ( -0.00488  1.00000)
      8.21883      5.39164      3.58516    -0.02107  0.32494 -0.00528 ( -0.00508  1.00000)
      3.40468      0.59964      1.56462    -0.31095  0.68791  0.11784 ( -0.00559  1.00000)
     10.60949      5.60333      3.29348    -0.10779  0.29390  0.04621 ( -0.00515  1.00000)
      9.43217      8.40115      9.02746    -0.29659  0.50518  0.16495 ( -0.00523  1.00000)
      5.22110     11.85290     10.98336     0.05933  0.31172  0.00517 ( -0.00553  1.00000)
      4.56225      2.81576     12.23710    -0.29486  0.40946 -0.08097 ( -0.00526  1.00000)
      1.62682      8.54426      1.93009    -0.22902  1.12018 -0.01589 ( -0.00531  1.00000)
      2.22079      2.58174      8.68520     0.04065  0.39390 -0.05190 ( -0.00534  1.00000)
     11.87163      1.52944      7.80134    -0.02812  0.35654 -0.15707 ( -0.00544  1.00000)
     12.14276      9.52301      0.78051    -0.01371  0.27292 -0.01458 ( -0.00497  1.00000)
      3.04886      6.35803      6.89670    -0.04716  0.63201 -0.18721 ( -0.00529  1.00000)
     10.36076      8.00073      0.59841     0.47518  0.60409 -0.12363 ( -0.00500  1.00000)
      4.29827      4.48809      5.06304    -0.01444  0.31086 -0.04467 ( -0.00540  1.00000)
     12.19718      7.30906      5.17601    -0.10821  0.39847  0.11420 ( -0.00505  1.00000)
      2.83951      8.68885      6.73307    -0.07383  0.42792  0.35217 ( -0.00506  1.00000)
      2.09682      4.09413      4.37935     0.39450  0.53180  0.15099 ( -0.00499  1.00000)
      1.33626      6.10502      1.81377     0.32936  0.45493 -0.04345 ( -0.00489  1.00000)
      1.44358      5.80985      8.53194     0.11139  0.32739 -0.05246 ( -0.00482  1.00000)
      8.86970      0.08291      7.65593    -0.27714  0.65138  0.34160 ( -0.00502  1.00000)
     11.50007     11.92239      8.88356     0.22853  0.83627  0.01696 ( -0.00498  1.00000)
      6.34957      1.59487      8.28112    -0.18843  0.43323  0.11328 ( -0.00535  1.00000)
      9.84611      3.41705      3.83597     0.19694  0.93997  0.19040 ( -0.00464  1.00000)
      1.84162      9.08492      8.83165     0.06402  0.29521 -0.08195 ( -0.00538  1.00000)
     10.47376      5.83410     11.52951    -0.05968  0.44028  0.06454 ( -0.00522  1.00000)
      6.76687      4.08660      5.49814    -0.09571  0.56073  0.07836 ( -0.00486  1.00000)
      8.24643      5.40313      0.58911     0.10741  0.35374  0.00846 ( -0.00518  1.00000)
     10.23671      4.31846      7.31176     0.04730  0.40030 -0.05778 ( -0.00576  1.00000)
      1.54849      1.73828      1.66158     0.34480  0.51853  0.09213 ( -0.00517  1.00000)
     11.84669      8.04034      9.62872     0.12568  0.44714  0.08821 ( -0.00484  1.00000)
      2.91661     11.18175      0.16589     0.31477  0.67873  0.28807 ( -0.00465  1.00000)
      9.45349      0.97111     11.46931     0.02173  0.68876  0.22909 ( -0.00509  1.00000)
      8.27854     10.11049     10.12217     0.28293  0.93137  0.07709 ( -0.00518  1.00000)
      8.44770     12.18648      9.54908    -0.17751  0.51978 -0.42455 ( -0.00481  1.00000)
      7.89962      5.08511     10.09041    -0.02840  0.25928 -0.06995 ( -0.00523  1.00000)
      6.09579     11.52869      6.65528    -0.25042  0.72553 -0.13622 ( -0.00504  1.00000)
      0.15986      4.25636      3.03030    -0.20974  0.37391 -0.23829 ( -0.00473  1.00000)
     11.30682      3.13603      6.10920    -0.07986  0.41457  0.10056 ( -0.00547  1.00000)
      1.27407     11.27939     11.50182    -0.36388  0.46703 -0.15736 ( -0.00469  1.00000)
     10.25105      7.82556      6.73286     0.03180  0.38664 -0.05036 ( -0.00504  1.00000)
     12.28407     10.50376      6.66585    -0.08985  0.28674  0.05208 ( -0.00608  1.00000)
      7.94540      2.01804      4.43867     0.07409  0.24084 -0.10696 ( -0.00541  1.00000)
      5.36096      5.57218     10.86842    -0.02543  0.40457 -0.06443 ( -0.00510  1.00000)
      6.27759      2.36751      1.16036     0.01666  0.32866  0.07408 ( -0.00524  1.00000)
      4.57954      6.60612      8.50330     0.20984  0.44394  0.11370 ( -0.00538  1.00000)
     11.48754      5.12844      7.67601     0.12466  0.30488  0.11236 ( -0.00492  1.00000)
      2.71754      2.67741      1.17484     0.09179  0.35804 -0.15849 ( -0.00522  1.00000)
      6.29811      2.79770      9.24311     0.10497  0.48905  0.14018 ( -0.00519  1.00000)
      8.90383      2.95232      2.75109     0.00961  0.26029  0.04848 ( -0.00538  1.00000)
      2.93619     10.15256      8.29650     0.01084  0.73213  0.08730 ( -0.00512  1.00000)
     11.07133      4.91196     10.42900    -0.05909  0.47398 -0.07805 ( -0.00544  1.00000)
      6.06856      4.11072      6.86648     0.04945  0.26093  0.02955 ( -0.00541  1.00000)
      6.74528      5.33402      0.24512    -0.18737  0.30407 -0.06306 ( -0.00488  1.00000)
      4.87481     12.38990      6.32118    -0.16099  0.30674  0.07036 ( -0.00541  1.00000)
     12.22632      4.15601      1.49100     0.04757  0.26571  0.11084 ( -0.00541  1.00000)
     11.87265      9.55625      9.46922    -0.23668  0.78140 -0.23593 ( -0.00494  1.00000)
      2.01102      9.94873      0.27362     0.17615  0.37212 -0.29621 ( -0.00511  1.00000)
      8.56386      2.19620     12.01157    -0.04436  0.35113 -0.03256 ( -0.00521  1.00000)
      7.53120      8.78842     10.51080     0.04473  0.26857 -0.05480 ( -0.00514  1.00000)
      9.76316     11.44804      9.88920    -0.16019  0.33620  0.06904 ( -0.00544  1.00000)
      7.47389      4.10439     11.24277     0.00085  0.33740  0.16799 ( -0.00527  1.00000)
      6.06923      1.26018      0.13262    -0.03349  0.41349  0.03569 ( -0.00572  1.00000)
      5.89381      7.28017      8.32829     0.01586  0.33809 -0.00441 ( -0.00552  1.00000)
      0.14879      2.78597      5.28128     0.20129  0.31137 -0.16274 ( -0.00467  1.00000)
     12.26892     11.28930     11.17409     0.00386  0.29971 -0.03105 ( -0.00558  1.00000)
      9.81860      8.26446      5.16966     0.00245  0.34633 -0.01085 ( -0.00475  1.00000)
     11.56869      9.31191      5.90108     0.44844  0.98222  0.10096 ( -0.00473  1.00000)
      6.94061      1.31428      5.23199     0.21350  0.44647 -0.19876 ( -0.00541  1.00000)
      4.71325      6.62842     11.82341    -0.11170  0.76410 -0.06825 ( -0.00521  1.00000)
      8.64668      1.44648      8.24217     0.34606  0.86625  0.18217 ( -0.00516  1.00000)
     10.52929     11.09581      8.02705    -0.10715  0.24875 -0.03741 ( -0.00489  1.00000)
      3.79420      5.47643      4.12511     0.07949  0.49859 -0.22116 ( -0.00568  1.00000)
      0.69928      6.83258      3.91452     0.04143  0.35728  0.09781 ( -0.00554  1.00000)
      1.89497      7.90697      5.56545     0.28965  0.55183  0.15346 ( -0.00475  1.00000)
      1.76747      2.94932      3.42434    -0.13016  0.43890  0.29797 ( -0.00537  1.00000)
      2.91499      6.67084      1.93182    -0.02498  0.17156 -0.03119 ( -0.00517  1.00000)
      0.73786      4.69985      9.25692    -0.06315  0.43301 -0.03695 ( -0.00549  1.00000)
      4.51089      6.48790      2.68195    -0.10873 -0.90511 -0.03460 ( -0.09923  6.00000)
      5.21446     10.89302      3.65062    -0.01320 -1.01350  0.15282 ( -0.10709  6.00000)
      9.55001     11.30509      1.21196    -0.00113 -0.59442 -0.10485 ( -0.10421  6.00000)
      1.90979     10.63489      4.27496    -0.01158 -0.94726 -0.03011 ( -0.10036  6.00000)
      3.01443      0.64327      6.04286     0.00200 -0.93364 -0.22122 ( -0.10586  6.00000)
      2.55291     12.02377      8.86078     0.00597 -0.92055 -0.09384 ( -0.10019  6.00000)
      5.58800      8.40268      4.39961    -0.11612 -1.20413 -0.05612 ( -0.10185  6.00000)
      9.54592     11.32793      6.66308     0.01671 -1.05764  0.12359 ( -0.10699  6.00000)
      5.32217      2.25827      2.83564    -0.07473 -0.55840  0.06032 ( -0.09890  6.00000)
      3.79769      3.14189      7.03442    -0.09432 -1.02287 -0.10590 ( -0.10194  6.00000)
     11.75869      3.37564     11.85777    -0.14606 -0.63797  0.04638 ( -0.09877  6.00000)
      7.67568      7.12856      6.81108    -0.11567 -0.82327 -0.06974 ( -0.10495  6.00000)
      9.55320      2.82384      8.69191     0.02623 -1.08719 -0.00656 ( -0.10130  6.00000)
     10.29546      0.17393      4.54531     0.00360 -0.91893  0.29823 ( -0.09969  6.00000)
      4.54689      8.54931     11.11461     0.18087 -1.12626 -0.18843 ( -0.10743  6.00000)
      8.61233      8.49938      3.53576     0.08554 -0.62828  0.07301 ( -0.09711  6.00000)
      6.89802      9.95682      7.16346    -0.02950 -0.94173  0.02977 ( -0.10321  6.00000)
      6.86419     11.63861      1.11227     0.14080 -0.95108 -0.03363 ( -0.10337  6.00000)
      7.00413      8.82688     12.42696    -0.07773 -0.78385 -0.04178 ( -0.10483  6.00000)
      0.12880      0.77183      1.54059    -0.15649 -0.80688 -0.09806 ( -0.09842  6.00000)
      7.26730      5.20705      3.31957     0.02431 -0.78593  0.10675 ( -0.09765  6.00000)
      3.78518     12.20158      1.32264     0.05408 -0.91390 -0.18073 ( -0.10535  6.00000)
     10.11885      5.16591      4.02555     0.02840 -0.89094 -0.05600 ( -0.10451  6.00000)
     10.13492      7.78312      8.75533     0.05131 -1.03044 -0.02299 ( -0.10372  6.00000)
      4.72050      0.22861     10.80878    -0.27081 -0.76571  0.07289 ( -0.10240  6.00000)
      3.67632      3.14635     12.01519     0.11074 -0.74592  0.14542 ( -0.10268  6.00000)
      1.15809      9.36976      1.79908     0.05730 -1.06015  0.11409 ( -0.10728  6.00000)
      1.79417      2.75187      9.54644    -0.07114 -0.85101 -0.03569 ( -0.10508  6.00000)
     11.81683      1.35832      8.75088     0.00535 -1.06544 -0.01130 ( -0.10048  6.00000)
     11.41518      9.30039      0.13342    -0.13318 -0.97493  0.05199 ( -0.10278  6.00000)
      3.05543      5.80929      7.70196    -0.08910 -1.05088  0.07231 ( -0.10450  6.00000)
      9.54427      7.47032      0.82137    -0.24703 -0.87186 -0.01256 ( -0.10129  6.00000)
      8.15499      0.60178      8.12997     0.17822 -1.28993 -0.05993 ( -0.10239  6.00000)
     11.05258     11.02027      8.88563     0.12796 -1.01949  0.01282 ( -0.10161  6.00000)
      3.46132      4.80099      4.68670    -0.17826 -0.82748  0.00208 ( -0.10580  6.00000)
      0.53125      6.75858      4.85291    -0.15833 -0.80209 -0.26074 ( -0.10384  6.00000)
      2.80305      8.29899      5.83177    -0.06848 -1.22698 -0.04953 ( -0.10429  6.00000)
      1.35728      3.49896      4.10724    -0.07985 -0.93270 -0.01592 ( -0.10603  6.00000)
      1.96933      6.89151      1.86879    -0.12764 -0.94931 -0.00566 ( -0.10615  6.00000)
      0.49971      5.52623      8.80455    -0.12164 -0.71392  0.00009 ( -0.09976  6.00000)
     10.70842      5.08603      7.03546     0.00697 -0.85111 -0.13731 ( -0.10231  6.00000)
      2.40080      2.13138      1.92389    -0.03248 -1.02081 -0.21392 ( -0.10517  6.00000)
      5.75130      2.05584      8.88632     0.07930 -0.90140  0.11391 ( -0.10270  6.00000)
      9.66583      2.56862      3.24981    -0.07396 -1.03029 -0.00779 ( -0.09616  6.00000)
      2.60701      9.21741      8.26542    -0.04149 -0.82522 -0.10575 ( -0.10648  6.00000)
     10.29469      5.45368     10.63033     0.06069 -0.95530  0.09875 ( -0.10189  6.00000)
      6.22619      4.71294      6.10245    -0.09306 -0.76407 -0.17290 ( -0.09735  6.00000)
      7.53351      4.71712      0.44191     0.03453 -0.55651 -0.12336 ( -0.09728  6.00000)
      5.81363     12.30438      6.09597     0.08089 -0.92867 -0.06721 ( -0.10206  6.00000)
     12.16441      4.76978      2.24332    -0.07107 -0.76139  0.10530 ( -0.10046  6.00000)
     12.40371      8.84345      9.96012     0.04154 -0.92391  0.04571 ( -0.09717  6.00000)
      2.64017     10.34240     12.04267     0.09197 -1.10145  0.01420 ( -0.09908  6.00000)
      9.47455      1.80066     12.01221    -0.07586 -0.88354 -0.07778 ( -0.10339  6.00000)
      7.96974      9.25448      9.75348    -0.01955 -1.04164 -0.05387 ( -0.10373  6.00000)
      9.00584     11.84024     10.32989     0.04569 -1.24477  0.04307 ( -0.10285  6.00000)
      7.57077      4.16658     10.28260     0.12957 -0.68052 -0.16759 ( -0.10414  6.00000)
      6.17817      2.19584      0.20016     0.08905 -0.72341 -0.06118 ( -0.10397  6.00000)
      5.24094      7.08973      9.01188    -0.01536 -0.85866 -0.11312 ( -0.10341  6.00000)
     11.85969      2.36540      5.89848    -0.05610 -0.72739  0.06121 ( -0.10037  6.00000)
      0.53538     11.96037     11.20686     0.24168 -0.68556 -0.00691 ( -0.09576  6.00000)
     10.56829      7.96968      5.80168    -0.19686 -1.01863 -0.07352 ( -0.10385  6.00000)
     12.04383     10.21349      5.82709    -0.14066 -1.07193 -0.04461 ( -0.10592  6.00000)
      7.31329      2.20499      5.16160    -0.07213 -0.78078  0.16012 ( -0.10027  6.00000)
      5.15764      5.75473     11.83622     0.05833 -1.00415  0.06197 ( -0.10130  6.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.00186  0.14405 -0.00247




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


 Linear response to external field, progress :
  Direction:   3


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


   POT+DIJ:  cpu time      0.1574: real time      0.1585
    HAMIL1:  cpu time      0.6318: real time      0.6410
    LRDIAG:  cpu time      0.5911: real time      0.5957
    LRDIIS:  cpu time      1.9624: real time      1.9739
    LRDIAG:  cpu time      0.5136: real time      0.5165
    --------------------------------------------
      LOOP:  cpu time      3.8566: real time      3.8859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.65922661
  ---------------------------------------------------
  free energy    TOTEN  =        -4.65922661 eV

  energy without entropy =       -4.65922661


----------------------------------------- Iteration    3(   2)  ---------------------------------------


   POT+DIJ:  cpu time      0.1479: real time      0.1486
    HAMIL1:  cpu time      0.5100: real time      0.5129
    LRDIAG:  cpu time      0.4986: real time      0.5017
    LRDIIS:  cpu time      1.6370: real time      1.6460
    LRDIAG:  cpu time      0.5112: real time      0.5141
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.4778: real time      3.4972

 Broyden mixing:
  rms(total) = 0.42556E+00    rms(broyden)= 0.42462E+00
  rms(prec ) = 0.51857E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00000000
  -V(xc)+E(xc)   XCENC  =        -0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.94802163
  ---------------------------------------------------
  free energy    TOTEN  =        -4.94802163 eV

  energy without entropy =       -4.94802163


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


   POT+DIJ:  cpu time      0.1443: real time      0.1450
    HAMIL1:  cpu time      0.5095: real time      0.5124
    LRDIAG:  cpu time      0.5013: real time      0.5044
    LRDIIS:  cpu time      1.8481: real time      1.8580
    LRDIAG:  cpu time      0.4841: real time      0.4872
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.6609: real time      3.6814

 Broyden mixing:
  rms(total) = 0.24590E+00    rms(broyden)= 0.24582E+00
  rms(prec ) = 0.28829E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6959
  0.6959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -1.03493479
  -V(xc)+E(xc)   XCENC  =         0.50093758
  PAW double counting   =         0.32487638       -0.32377329
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.01331992
  ---------------------------------------------------
  free energy    TOTEN  =        -4.54621404 eV

  energy without entropy =       -4.54621404


----------------------------------------- Iteration    3(   4)  ---------------------------------------


   POT+DIJ:  cpu time      0.1441: real time      0.1449
    HAMIL1:  cpu time      0.5075: real time      0.5103
    LRDIAG:  cpu time      0.5008: real time      0.5037
    LRDIIS:  cpu time      1.8666: real time      1.8767
    LRDIAG:  cpu time      0.4831: real time      0.4862
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.7189: real time      3.7398

 Broyden mixing:
  rms(total) = 0.11888E+00    rms(broyden)= 0.11884E+00
  rms(prec ) = 0.13989E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7473
  1.0095  0.4851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.84014610
  -V(xc)+E(xc)   XCENC  =         0.51996451
  PAW double counting   =         0.31397725       -0.31286227
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.14655503
  ---------------------------------------------------
  free energy    TOTEN  =        -4.46562164 eV

  energy without entropy =       -4.46562164


----------------------------------------- Iteration    3(   5)  ---------------------------------------


   POT+DIJ:  cpu time      0.1280: real time      0.1286
    HAMIL1:  cpu time      0.5130: real time      0.5161
    LRDIAG:  cpu time      0.5017: real time      0.5051
    LRDIIS:  cpu time      1.8758: real time      1.8862
    LRDIAG:  cpu time      0.4845: real time      0.4875
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.7149: real time      3.7365

 Broyden mixing:
  rms(total) = 0.18294E-01    rms(broyden)= 0.18261E-01
  rms(prec ) = 0.21561E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  1.0980  0.8166  0.4658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.87538156
  -V(xc)+E(xc)   XCENC  =         0.55796974
  PAW double counting   =         0.42192420       -0.42013175
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.13185208
  ---------------------------------------------------
  free energy    TOTEN  =        -4.44747145 eV

  energy without entropy =       -4.44747145


----------------------------------------- Iteration    3(   6)  ---------------------------------------


   POT+DIJ:  cpu time      0.1441: real time      0.1448
    HAMIL1:  cpu time      0.5138: real time      0.5168
    LRDIAG:  cpu time      0.4948: real time      0.4980
    LRDIIS:  cpu time      1.9040: real time      1.9144
    LRDIAG:  cpu time      0.4777: real time      0.4811
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.7079: real time      3.7295

 Broyden mixing:
  rms(total) = 0.12030E-01    rms(broyden)= 0.12028E-01
  rms(prec ) = 0.14108E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7440
  1.1219  0.9060  0.4739  0.4739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88874632
  -V(xc)+E(xc)   XCENC  =         0.57077523
  PAW double counting   =         0.49547225       -0.49334470
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.13281353
  ---------------------------------------------------
  free energy    TOTEN  =        -4.44865707 eV

  energy without entropy =       -4.44865707


----------------------------------------- Iteration    3(   7)  ---------------------------------------


   POT+DIJ:  cpu time      0.1444: real time      0.1450
    HAMIL1:  cpu time      0.5104: real time      0.5131
    LRDIAG:  cpu time      0.5020: real time      0.5050
    LRDIIS:  cpu time      1.9270: real time      1.9374
    LRDIAG:  cpu time      0.4850: real time      0.4878
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.7509: real time      3.7711

 Broyden mixing:
  rms(total) = 0.27597E-02    rms(broyden)= 0.27574E-02
  rms(prec ) = 0.30925E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8103
  1.1474  1.1474  0.8098  0.4535  0.4932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88883852
  -V(xc)+E(xc)   XCENC  =         0.57261143
  PAW double counting   =         0.52505913       -0.52280267
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.13546981
  ---------------------------------------------------
  free energy    TOTEN  =        -4.44944045 eV

  energy without entropy =       -4.44944045


----------------------------------------- Iteration    3(   8)  ---------------------------------------


   POT+DIJ:  cpu time      0.1270: real time      0.1275
    HAMIL1:  cpu time      0.5183: real time      0.5212
    LRDIAG:  cpu time      0.5010: real time      0.5039
    LRDIIS:  cpu time      1.9480: real time      1.9587
    LRDIAG:  cpu time      0.4845: real time      0.4874
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.7495: real time      3.7703

 Broyden mixing:
  rms(total) = 0.12938E-02    rms(broyden)= 0.12933E-02
  rms(prec ) = 0.14523E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8213
  1.4207  1.0976  0.8659  0.5470  0.5470  0.4493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88782158
  -V(xc)+E(xc)   XCENC  =         0.57357364
  PAW double counting   =         0.56122925       -0.55881132
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.13832203
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45015204 eV

  energy without entropy =       -4.45015204


----------------------------------------- Iteration    3(   9)  ---------------------------------------


   POT+DIJ:  cpu time      0.1408: real time      0.1415
    HAMIL1:  cpu time      0.5189: real time      0.5219
    LRDIAG:  cpu time      0.5018: real time      0.5052
    LRDIIS:  cpu time      1.9799: real time      1.9904
    LRDIAG:  cpu time      0.4843: real time      0.4871
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.7998: real time      3.8209

 Broyden mixing:
  rms(total) = 0.80323E-03    rms(broyden)= 0.80307E-03
  rms(prec ) = 0.92388E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8402
  1.6157  1.0334  1.0334  0.7792  0.5205  0.4497  0.4497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88807996
  -V(xc)+E(xc)   XCENC  =         0.57405363
  PAW double counting   =         0.57810714       -0.57561307
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.13862193
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45015419 eV

  energy without entropy =       -4.45015419


----------------------------------------- Iteration    3(  10)  ---------------------------------------


   POT+DIJ:  cpu time      0.1452: real time      0.1460
    HAMIL1:  cpu time      0.5009: real time      0.5037
    LRDIAG:  cpu time      0.4990: real time      0.5019
    LRDIIS:  cpu time      1.9846: real time      1.9950
    LRDIAG:  cpu time      0.4845: real time      0.4876
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8345: real time      3.8556

 Broyden mixing:
  rms(total) = 0.19299E-03    rms(broyden)= 0.19284E-03
  rms(prec ) = 0.21097E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8836
  1.7805  1.1414  1.1026  0.8807  0.7496  0.5243  0.4515  0.4381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88842630
  -V(xc)+E(xc)   XCENC  =         0.57425756
  PAW double counting   =         0.58759581       -0.58505837
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.13853036
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45016166 eV

  energy without entropy =       -4.45016166


----------------------------------------- Iteration    3(  11)  ---------------------------------------


   POT+DIJ:  cpu time      0.1266: real time      0.1272
    HAMIL1:  cpu time      0.5250: real time      0.5281
    LRDIAG:  cpu time      0.5011: real time      0.5040
    LRDIIS:  cpu time      2.1113: real time      2.1227
    LRDIAG:  cpu time      0.4820: real time      0.4847
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9282: real time      3.9499

 Broyden mixing:
  rms(total) = 0.13879E-03    rms(broyden)= 0.13874E-03
  rms(prec ) = 0.16197E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8729
  1.9233  1.2828  0.9920  0.9920  0.7676  0.5401  0.4639  0.4639  0.4308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88846606
  -V(xc)+E(xc)   XCENC  =         0.57420951
  PAW double counting   =         0.59185300       -0.58929600
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.13842572
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45012526 eV

  energy without entropy =       -4.45012526


----------------------------------------- Iteration    3(  12)  ---------------------------------------


   POT+DIJ:  cpu time      0.1497: real time      0.1504
    HAMIL1:  cpu time      0.5125: real time      0.5152
    LRDIAG:  cpu time      0.4973: real time      0.5001
    LRDIIS:  cpu time      2.1194: real time      2.1312
    LRDIAG:  cpu time      0.4824: real time      0.4856
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9403: real time      3.9622

 Broyden mixing:
  rms(total) = 0.46659E-04    rms(broyden)= 0.46618E-04
  rms(prec ) = 0.54338E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8751
  1.9944  1.2967  1.0144  1.0144  0.8065  0.8065  0.5197  0.4533  0.4470  0.3982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88843548
  -V(xc)+E(xc)   XCENC  =         0.57417894
  PAW double counting   =         0.59301687       -0.59045476
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.13841577
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45011020 eV

  energy without entropy =       -4.45011020


----------------------------------------- Iteration    3(  13)  ---------------------------------------


   POT+DIJ:  cpu time      0.1431: real time      0.1438
    HAMIL1:  cpu time      0.5141: real time      0.5169
    LRDIAG:  cpu time      0.5021: real time      0.5052
    LRDIIS:  cpu time      2.1705: real time      2.1824
    LRDIAG:  cpu time      0.4843: real time      0.4875
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0288: real time      4.0526

 Broyden mixing:
  rms(total) = 0.12684E-04    rms(broyden)= 0.12657E-04
  rms(prec ) = 0.14473E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8773
  2.0144  1.3358  1.0415  1.0415  0.8767  0.8767  0.6649  0.5190  0.4563  0.4424
  0.3811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88840925
  -V(xc)+E(xc)   XCENC  =         0.57416215
  PAW double counting   =         0.59333510       -0.59077165
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.13842804
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45011169 eV

  energy without entropy =       -4.45011169


----------------------------------------- Iteration    3(  14)  ---------------------------------------


   POT+DIJ:  cpu time      0.1275: real time      0.1280
    HAMIL1:  cpu time      0.5210: real time      0.5240
    LRDIAG:  cpu time      0.5006: real time      0.5035
    LRDIIS:  cpu time      2.0289: real time      2.0389
    LRDIAG:  cpu time      0.4851: real time      0.4882
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8707: real time      3.8915

 Broyden mixing:
  rms(total) = 0.69490E-05    rms(broyden)= 0.69423E-05
  rms(prec ) = 0.80436E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8605
  2.0192  1.3755  1.0260  1.0260  1.0254  0.8498  0.7497  0.5247  0.4622  0.4622
  0.4349  0.3701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88840389
  -V(xc)+E(xc)   XCENC  =         0.57415649
  PAW double counting   =         0.59337674       -0.59081281
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.13842386
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45010733 eV

  energy without entropy =       -4.45010733


----------------------------------------- Iteration    3(  15)  ---------------------------------------


   POT+DIJ:  cpu time      0.1336: real time      0.1342
    HAMIL1:  cpu time      0.5077: real time      0.5105
    LRDIAG:  cpu time      0.4882: real time      0.4914
    LRDIIS:  cpu time      2.2199: real time      2.2321
    LRDIAG:  cpu time      0.4825: real time      0.4854
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      4.0141: real time      4.0367

 Broyden mixing:
  rms(total) = 0.23824E-05    rms(broyden)= 0.23766E-05
  rms(prec ) = 0.26896E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8588
  2.0197  1.4004  1.1658  0.9987  0.9987  0.8590  0.8590  0.6830  0.5197  0.4551
  0.4461  0.4056  0.3540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88840293
  -V(xc)+E(xc)   XCENC  =         0.57415537
  PAW double counting   =         0.59337731       -0.59081348
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.13842682
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45011054 eV

  energy without entropy =       -4.45011054


----------------------------------------- Iteration    3(  16)  ---------------------------------------


   POT+DIJ:  cpu time      0.1440: real time      0.1446
    HAMIL1:  cpu time      0.5137: real time      0.5166
    LRDIAG:  cpu time      0.5000: real time      0.5029
    LRDIIS:  cpu time      2.2093: real time      2.2212
    LRDIAG:  cpu time      0.4750: real time      0.4781
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.0347: real time      4.0570

 Broyden mixing:
  rms(total) = 0.12961E-05    rms(broyden)= 0.12911E-05
  rms(prec ) = 0.14391E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8574
  2.0194  1.4510  1.2469  1.0221  1.0221  0.9007  0.9007  0.7275  0.5661  0.5143
  0.4555  0.4439  0.3949  0.3384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88840279
  -V(xc)+E(xc)   XCENC  =         0.57415527
  PAW double counting   =         0.59337398       -0.59081013
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.13842471
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45010839 eV

  energy without entropy =       -4.45010839


----------------------------------------- Iteration    3(  17)  ---------------------------------------


   POT+DIJ:  cpu time      0.1488: real time      0.1497
    HAMIL1:  cpu time      0.5273: real time      0.5302
    LRDIAG:  cpu time      0.5014: real time      0.5047
    LRDIIS:  cpu time      2.2447: real time      2.2573
    LRDIAG:  cpu time      0.4820: real time      0.4851
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      4.0987: real time      4.1225

 Broyden mixing:
  rms(total) = 0.79276E-06    rms(broyden)= 0.78644E-06
  rms(prec ) = 0.88075E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8647
  2.0163  1.6781  1.3319  1.0505  1.0505  0.9475  0.8886  0.7945  0.6759  0.5189
  0.4547  0.4474  0.4155  0.3747  0.3249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.88840288
  -V(xc)+E(xc)   XCENC  =         0.57415532
  PAW double counting   =         0.59337206       -0.59080824
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -4.13842609
  ---------------------------------------------------
  free energy    TOTEN  =        -4.45010983 eV

  energy without entropy =       -4.45010983


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


 change of polarisation eV/A/(eV/A) component  3 :     0.024     0.039     8.882
 dielectric tensor                  component  3 :     0.002     0.004     1.837


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


    FORLOC:  cpu time      0.0283: real time      0.0284
    FORNL :  cpu time      0.5177: real time      0.5207
    STRESS:  cpu time      1.5997: real time      1.6091
    FORCOR:  cpu time      0.0749: real time      0.0752
    OFIELD:  cpu time      0.0004: real time      0.0003

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)  -11.52347

 E6    (eV) :    -9.9102
 E8    (eV) :    -1.6133
 % E8        : 14.00
    FORVDW:  cpu time      3.3748: real time      3.3961
    FORLOC:  cpu time      0.0280: real time      0.0282
    FORNL :  cpu time      0.5721: real time      0.5757
    STRESS:  cpu time      1.6683: real time      1.6785
    FORCOR:  cpu time      0.0748: real time      0.0752
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)  -11.52347

 E6    (eV) :    -9.9102
 E8    (eV) :    -1.6133
 % E8        : 14.00
    FORVDW:  cpu time      3.3515: real time      3.3725
    FORNLD:  cpu time      1.6591: real time      1.6705

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (e Angst)
 -----------------------------------------------------------------------------
    -0.82690  0.31592 -0.81488           (  0.07653  0.04751  0.09227)
     0.31597  0.00147 -0.66418           (  0.04751  0.05173 -0.05380)
    -0.81488 -0.66417 -0.25046           (  0.09227 -0.05380  0.09833)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00690  0.00264 -0.00680
     0.00264  0.00001 -0.00554
    -0.00680 -0.00554 -0.00209


      POSITION         DIRECTION 3           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      4.89976      7.27113      3.23072     0.17612  0.40058  0.60101 ( -0.00470  1.00000)
      5.39468     11.50585      4.40230     0.15851  0.26775  0.83025 ( -0.00508  1.00000)
      9.98360     10.83267      0.49141    -0.08424  0.07505  0.39502 ( -0.00537  1.00000)
      2.31283      9.93918      4.86679     0.10583 -0.24447  0.38173 ( -0.00510  1.00000)
      2.60970      0.09423      5.32898     0.06378  0.13332  0.47647 ( -0.00512  1.00000)
      3.26683     12.07848      9.56087     0.25736  0.07822  0.42581 ( -0.00508  1.00000)
      5.57003      9.36829      4.15312     0.03622 -0.27827  0.29770 ( -0.00499  1.00000)
      9.75106     11.87878      5.83471    -0.39356 -0.56442  1.04588 ( -0.00470  1.00000)
      4.51645      2.77198      2.75616     0.02997  0.02636  0.32594 ( -0.00561  1.00000)
      3.63249      2.30623      6.50255     0.08140  0.19957  0.42979 ( -0.00495  1.00000)
      0.06609      2.80453     11.63546    -0.01160 -0.01070  0.40489 ( -0.00569  1.00000)
      8.48875      6.70862      7.09792     0.02316  0.04286  0.37922 ( -0.00555  1.00000)
      9.04211      3.31976      9.40481    -0.26186  0.15966  0.46128 ( -0.00496  1.00000)
     11.22565      0.42792      4.78991     0.00608  0.06127  0.34554 ( -0.00522  1.00000)
      3.74619      9.10655     11.27108    -0.22923  0.18942  0.38414 ( -0.00505  1.00000)
      8.57468      7.79239      2.85336    -0.15809  0.00161  0.52354 ( -0.00534  1.00000)
      7.16721      9.79606      8.09917     0.15522 -0.08098  0.75711 ( -0.00518  1.00000)
      7.82800     11.56697      1.21009    -0.06132  0.01868  0.21652 ( -0.00522  1.00000)
      6.95248      9.72241      0.32999    -0.00899  0.23493  0.39777 ( -0.00549  1.00000)
     11.71957      1.30113      1.59732    -0.07294 -0.01331  0.39620 ( -0.00525  1.00000)
      7.44197      4.82644      2.43735     0.06036  0.01570  0.69654 ( -0.00544  1.00000)
      4.63946     12.42577      0.92752     0.01973 -0.00654  0.40187 ( -0.00550  1.00000)
     10.37529      5.52782      4.93322     0.05947  0.01189  0.70524 ( -0.00489  1.00000)
     10.16358      6.96723      9.36751     0.09013 -0.30278  0.47561 ( -0.00483  1.00000)
      5.19115      0.82017     10.15956    -0.13709 -0.28953  0.59513 ( -0.00501  1.00000)
      3.82519      4.11435     12.02616    -0.03523 -0.04982  0.30016 ( -0.00535  1.00000)
      1.41550      9.95020      2.53320     0.08018  0.27668  0.81172 ( -0.00530  1.00000)
      2.47205      2.79986     10.23285     0.20495  0.02540  0.61611 ( -0.00535  1.00000)
      0.27135      1.72928      9.03781     0.16760  0.06780  0.36386 ( -0.00506  1.00000)
     11.81927      8.98421     11.68349    -0.19176  0.10601  1.07143 ( -0.00482  1.00000)
      3.23153      4.87344      7.43946    -0.04241  0.07542  0.29800 ( -0.00511  1.00000)
      8.84200      8.01784      0.39619     0.08525  0.01204  0.29751 ( -0.00527  1.00000)
      5.36711      6.22113      2.26263     0.05506 -0.00130  0.35886 ( -0.00531  1.00000)
      4.37058     11.03302      3.21244     0.06525 -0.15234  0.52491 ( -0.00539  1.00000)
      9.65022     10.87405      2.11747    -0.00798  0.06083  0.40296 ( -0.00503  1.00000)
      0.98715     10.65140      4.64814    -0.27380 -0.03327  0.46806 ( -0.00508  1.00000)
      2.60764      0.43064      6.86714    -0.02780 -0.07415  0.57543 ( -0.00566  1.00000)
      1.83402     11.84482      9.48747    -0.20979 -0.00352  0.42516 ( -0.00543  1.00000)
      4.98861      8.42724      5.17548    -0.02238 -0.07142  0.32030 ( -0.00535  1.00000)
      8.74432     10.88597      6.46417    -0.08829  0.02963  0.22576 ( -0.00575  1.00000)
      5.72932      2.66757      3.66469     0.18453 -0.08101  0.42263 ( -0.00507  1.00000)
      4.45514      2.90327      7.74866     0.19953 -0.13105  0.50959 ( -0.00510  1.00000)
     11.13571      2.65877     12.16813     0.06379  0.02951  0.29949 ( -0.00507  1.00000)
      7.11125      6.40758      6.53712     0.05923  0.12454  0.38615 ( -0.00548  1.00000)
     10.50956      2.66789      9.02094    -0.06441 -0.01065  0.27995 ( -0.00483  1.00000)
      9.97159      1.07498      4.21016     0.15269 -0.26741  0.45614 ( -0.00492  1.00000)
      4.60786      8.23609     10.22015    -0.15605  0.27152  0.68910 ( -0.00546  1.00000)
      7.65567      8.38982      3.81225    -0.06985 -0.01473  0.32265 ( -0.00517  1.00000)
      6.96066      9.05185      6.81627     0.01148  0.06503  0.35144 ( -0.00536  1.00000)
      6.50701     11.58261      2.02488    -0.21645 -0.06512  0.43563 ( -0.00532  1.00000)
      6.17504      8.70870     11.92176     0.18598  0.02673  0.44100 ( -0.00522  1.00000)
     12.39727      0.18460      0.71638    -0.10671  0.16693  0.61081 ( -0.00488  1.00000)
      8.21883      5.39164      3.58516     0.19061 -0.00483  0.32177 ( -0.00508  1.00000)
      3.40468      0.59964      1.56462    -0.08542  0.13867  0.32253 ( -0.00559  1.00000)
     10.60949      5.60333      3.29348    -0.15646  0.00450  0.47504 ( -0.00515  1.00000)
      9.43217      8.40115      9.02746    -0.13656  0.14152  0.30060 ( -0.00523  1.00000)
      5.22110     11.85290     10.98336     0.03285 -0.01320  0.37674 ( -0.00553  1.00000)
      4.56225      2.81576     12.23710     0.14805 -0.08188  0.30207 ( -0.00526  1.00000)
      1.62682      8.54426      1.93009    -0.02781 -0.13188  0.23403 ( -0.00531  1.00000)
      2.22079      2.58174      8.68520    -0.10113 -0.04902  0.44989 ( -0.00534  1.00000)
     11.87163      1.52944      7.80134     0.00989 -0.12925  0.62633 ( -0.00544  1.00000)
     12.14276      9.52301      0.78051     0.44457 -0.01231  0.59665 ( -0.00497  1.00000)
      3.04886      6.35803      6.89670     0.04546 -0.16198  0.42773 ( -0.00529  1.00000)
     10.36076      8.00073      0.59841    -0.15429 -0.10938  0.28372 ( -0.00500  1.00000)
      4.29827      4.48809      5.06304     0.10070 -0.05721  0.51113 ( -0.00540  1.00000)
     12.19718      7.30906      5.17601    -0.22459  0.13105  0.34214 ( -0.00505  1.00000)
      2.83951      8.68885      6.73307    -0.04187  0.29544  1.09492 ( -0.00506  1.00000)
      2.09682      4.09413      4.37935     0.24670  0.16459  0.29465 ( -0.00499  1.00000)
      1.33626      6.10502      1.81377    -0.05708 -0.03975  0.36483 ( -0.00489  1.00000)
      1.44358      5.80985      8.53194    -0.31230 -0.03776  0.37080 ( -0.00482  1.00000)
      8.86970      0.08291      7.65593    -0.22018  0.35498  0.61156 ( -0.00502  1.00000)
     11.50007     11.92239      8.88356     0.01453 -0.00888  0.29576 ( -0.00498  1.00000)
      6.34957      1.59487      8.28112    -0.01536  0.08070  0.37737 ( -0.00535  1.00000)
      9.84611      3.41705      3.83597     0.05905  0.13420  0.30119 ( -0.00464  1.00000)
      1.84162      9.08492      8.83165    -0.15402 -0.08731  0.36571 ( -0.00538  1.00000)
     10.47376      5.83410     11.52951    -0.10739  0.07705  0.37143 ( -0.00522  1.00000)
      6.76687      4.08660      5.49814    -0.09315  0.08940  0.47054 ( -0.00486  1.00000)
      8.24643      5.40313      0.58911    -0.02955 -0.00855  0.38003 ( -0.00518  1.00000)
     10.23671      4.31846      7.31176    -0.12843 -0.08741  0.38371 ( -0.00576  1.00000)
      1.54849      1.73828      1.66158     0.11844  0.12494  0.23597 ( -0.00517  1.00000)
     11.84669      8.04034      9.62872     0.16173  0.10164  0.32728 ( -0.00484  1.00000)
      2.91661     11.18175      0.16589     0.24990  0.32705  0.53662 ( -0.00465  1.00000)
      9.45349      0.97111     11.46931     0.00895  0.25553  0.52680 ( -0.00509  1.00000)
      8.27854     10.11049     10.12217     0.01718  0.03138  0.23244 ( -0.00518  1.00000)
      8.44770     12.18648      9.54908     0.26935 -0.38961  0.80236 ( -0.00481  1.00000)
      7.89962      5.08511     10.09041    -0.02107 -0.02920  0.31859 ( -0.00523  1.00000)
      6.09579     11.52869      6.65528     0.18796 -0.17681  0.34709 ( -0.00504  1.00000)
      0.15986      4.25636      3.03030     0.31616 -0.21414  0.66287 ( -0.00473  1.00000)
     11.30682      3.13603      6.10920    -0.02885  0.11621  0.37754 ( -0.00547  1.00000)
      1.27407     11.27939     11.50182     0.25879 -0.18704  0.36982 ( -0.00469  1.00000)
     10.25105      7.82556      6.73286    -0.06943 -0.06867  0.82953 ( -0.00504  1.00000)
     12.28407     10.50376      6.66585    -0.04991  0.02805  0.24892 ( -0.00608  1.00000)
      7.94540      2.01804      4.43867    -0.07799 -0.12065  0.33581 ( -0.00541  1.00000)
      5.36096      5.57218     10.86842    -0.04057 -0.04362  0.39799 ( -0.00510  1.00000)
      6.27759      2.36751      1.16036    -0.15747  0.07505  0.71548 ( -0.00524  1.00000)
      4.57954      6.60612      8.50330     0.25293  0.11787  0.34299 ( -0.00538  1.00000)
     11.48754      5.12844      7.67601     0.30141  0.13003  0.44500 ( -0.00492  1.00000)
      2.71754      2.67741      1.17484    -0.28422 -0.18322  0.60768 ( -0.00522  1.00000)
      6.29811      2.79770      9.24311     0.11497  0.16400  0.42248 ( -0.00519  1.00000)
      8.90383      2.95232      2.75109    -0.04177  0.06635  0.35519 ( -0.00538  1.00000)
      2.93619     10.15256      8.29650     0.03058  0.11695  0.33088 ( -0.00512  1.00000)
     11.07133      4.91196     10.42900    -0.01894 -0.12170  0.37919 ( -0.00544  1.00000)
      6.06856      4.11072      6.86648    -0.02231  0.02626  0.26432 ( -0.00541  1.00000)
      6.74528      5.33402      0.24512     0.24473 -0.10431  0.42945 ( -0.00488  1.00000)
      4.87481     12.38990      6.32118     0.02320  0.07502  0.28364 ( -0.00541  1.00000)
     12.22632      4.15601      1.49100     0.08529  0.08641  0.57025 ( -0.00541  1.00000)
     11.87265      9.55625      9.46922     0.13600 -0.22978  0.35503 ( -0.00494  1.00000)
      2.01102      9.94873      0.27362    -0.26345 -0.27224  0.69848 ( -0.00511  1.00000)
      8.56386      2.19620     12.01157    -0.11437 -0.02732  0.34857 ( -0.00521  1.00000)
      7.53120      8.78842     10.51080    -0.18977 -0.09014  0.69695 ( -0.00514  1.00000)
      9.76316     11.44804      9.88920    -0.30634  0.09895  0.39723 ( -0.00544  1.00000)
      7.47389      4.10439     11.24277    -0.04735  0.09172  0.99940 ( -0.00527  1.00000)
      6.06923      1.26018      0.13262     0.04843  0.04802  0.38328 ( -0.00572  1.00000)
      5.89381      7.28017      8.32829    -0.12239 -0.01919  0.27781 ( -0.00552  1.00000)
      0.14879      2.78597      5.28128    -0.44272 -0.18412  0.61473 ( -0.00467  1.00000)
     12.26892     11.28930     11.17409     0.02463 -0.02159  0.39062 ( -0.00558  1.00000)
      9.81860      8.26446      5.16966     0.34499 -0.04024  0.68259 ( -0.00475  1.00000)
     11.56869      9.31191      5.90108     0.02984  0.09136  0.19410 ( -0.00473  1.00000)
      6.94061      1.31428      5.23199    -0.03055 -0.19022  0.38850 ( -0.00541  1.00000)
      4.71325      6.62842     11.82341    -0.02298 -0.09879  0.34108 ( -0.00521  1.00000)
      8.64668      1.44648      8.24217     0.11254  0.15305  0.29904 ( -0.00516  1.00000)
     10.52929     11.09581      8.02705     0.34701  0.02760  0.85546 ( -0.00489  1.00000)
      3.79420      5.47643      4.12511    -0.15275 -0.18355  0.54062 ( -0.00568  1.00000)
      0.69928      6.83258      3.91452    -0.11341  0.05643  0.40939 ( -0.00554  1.00000)
      1.89497      7.90697      5.56545     0.28708  0.14297  0.36444 ( -0.00475  1.00000)
      1.76747      2.94932      3.42434    -0.13244  0.30011  0.72693 ( -0.00537  1.00000)
      2.91499      6.67084      1.93182     0.18911 -0.02066  0.37393 ( -0.00517  1.00000)
      0.73786      4.69985      9.25692    -0.03002 -0.02488  0.31293 ( -0.00549  1.00000)
      4.51089      6.48790      2.68195    -0.13426 -0.10249 -0.90714 ( -0.09923  6.00000)
      5.21446     10.89302      3.65062    -0.06484  0.09229 -1.09055 ( -0.10709  6.00000)
      9.55001     11.30509      1.21196     0.08183 -0.09754 -0.67657 ( -0.10421  6.00000)
      1.90979     10.63489      4.27496    -0.03178 -0.10525 -1.04044 ( -0.10036  6.00000)
      3.01443      0.64327      6.04286    -0.06876 -0.14756 -0.81790 ( -0.10586  6.00000)
      2.55291     12.02377      8.86078     0.01760 -0.04173 -0.81269 ( -0.10019  6.00000)
      5.58800      8.40268      4.39961    -0.09611  0.02168 -0.80230 ( -0.10185  6.00000)
      9.54592     11.32793      6.66308     0.14164  0.11266 -1.29730 ( -0.10699  6.00000)
      5.32217      2.25827      2.83564     0.01128  0.05668 -0.88172 ( -0.09890  6.00000)
      3.79769      3.14189      7.03442     0.02852 -0.04631 -0.92843 ( -0.10194  6.00000)
     11.75869      3.37564     11.85777    -0.09736 -0.00091 -0.91679 ( -0.09877  6.00000)
      7.67568      7.12856      6.81108     0.04971 -0.09821 -0.77941 ( -0.10495  6.00000)
      9.55320      2.82384      8.69191     0.17440 -0.05539 -0.71774 ( -0.10130  6.00000)
     10.29546      0.17393      4.54531     0.06203  0.31784 -1.03267 ( -0.09969  6.00000)
      4.54689      8.54931     11.11461     0.09305 -0.14738 -0.89554 ( -0.10743  6.00000)
      8.61233      8.49938      3.53576    -0.04453  0.01668 -0.91147 ( -0.09711  6.00000)
      6.89802      9.95682      7.16346    -0.09872  0.08540 -0.85900 ( -0.10321  6.00000)
      6.86419     11.63861      1.11227     0.12199 -0.08635 -0.66378 ( -0.10337  6.00000)
      7.00413      8.82688     12.42696    -0.05129 -0.13642 -1.04402 ( -0.10483  6.00000)
      0.12880      0.77183      1.54059     0.00704 -0.12247 -0.75725 ( -0.09842  6.00000)
      7.26730      5.20705      3.31957    -0.14304  0.02976 -0.89309 ( -0.09765  6.00000)
      3.78518     12.20158      1.32264    -0.10497 -0.16476 -0.88179 ( -0.10535  6.00000)
     10.11885      5.16591      4.02555    -0.06193 -0.05051 -0.86242 ( -0.10451  6.00000)
     10.13492      7.78312      8.75533    -0.16756  0.06152 -0.95242 ( -0.10372  6.00000)
      4.72050      0.22861     10.80878    -0.13357  0.08647 -0.99724 ( -0.10240  6.00000)
      3.67632      3.14635     12.01519    -0.02055  0.12147 -0.97023 ( -0.10268  6.00000)
      1.15809      9.36976      1.79908    -0.07716  0.03860 -1.16590 ( -0.10728  6.00000)
      1.79417      2.75187      9.54644    -0.14312  0.00293 -0.86362 ( -0.10508  6.00000)
     11.81683      1.35832      8.75088    -0.10498  0.00796 -0.71266 ( -0.10048  6.00000)
     11.41518      9.30039      0.13342    -0.00150 -0.04759 -1.19006 ( -0.10278  6.00000)
      3.05543      5.80929      7.70196     0.00498  0.01648 -0.68347 ( -0.10450  6.00000)
      9.54427      7.47032      0.82137     0.17764 -0.05322 -0.82759 ( -0.10129  6.00000)
      8.15499      0.60178      8.12997     0.06568 -0.06670 -1.06010 ( -0.10239  6.00000)
     11.05258     11.02027      8.88563    -0.05913  0.03028 -1.04355 ( -0.10161  6.00000)
      3.46132      4.80099      4.68670    -0.07697  0.00832 -0.86872 ( -0.10580  6.00000)
      0.53125      6.75858      4.85291     0.07366 -0.24568 -0.71066 ( -0.10384  6.00000)
      2.80305      8.29899      5.83177    -0.21098  0.01320 -1.17126 ( -0.10429  6.00000)
      1.35728      3.49896      4.10724    -0.06832 -0.04001 -1.11651 ( -0.10603  6.00000)
      1.96933      6.89151      1.86879    -0.00558  0.08799 -0.78372 ( -0.10615  6.00000)
      0.49971      5.52623      8.80455     0.07193 -0.02723 -0.73918 ( -0.09976  6.00000)
     10.70842      5.08603      7.03546    -0.08302 -0.08651 -0.90489 ( -0.10231  6.00000)
      2.40080      2.13138      1.92389     0.21980 -0.14943 -0.89639 ( -0.10517  6.00000)
      5.75130      2.05584      8.88632    -0.10984  0.16400 -0.91655 ( -0.10270  6.00000)
      9.66583      2.56862      3.24981     0.06761  0.07053 -0.77233 ( -0.09616  6.00000)
      2.60701      9.21741      8.26542     0.06479 -0.10665 -1.03922 ( -0.10648  6.00000)
     10.29469      5.45368     10.63033     0.06996  0.16121 -0.73278 ( -0.10189  6.00000)
      6.22619      4.71294      6.10245    -0.03031 -0.17146 -0.70096 ( -0.09735  6.00000)
      7.53351      4.71712      0.44191    -0.13447 -0.04990 -1.26539 ( -0.09728  6.00000)
      5.81363     12.30438      6.09597    -0.15715 -0.06831 -0.93424 ( -0.10206  6.00000)
     12.16441      4.76978      2.24332    -0.07085  0.04903 -1.01654 ( -0.10046  6.00000)
     12.40371      8.84345      9.96012     0.07990 -0.02736 -1.04227 ( -0.09717  6.00000)
      2.64017     10.34240     12.04267    -0.00558 -0.01062 -0.94773 ( -0.09908  6.00000)
      9.47455      1.80066     12.01221     0.06172 -0.10989 -0.77447 ( -0.10339  6.00000)
      7.96974      9.25448      9.75348     0.11628  0.15394 -0.96867 ( -0.10373  6.00000)
      9.00584     11.84024     10.32989    -0.12322 -0.05012 -1.02646 ( -0.10285  6.00000)
      7.57077      4.16658     10.28260     0.17913 -0.11295 -1.12380 ( -0.10414  6.00000)
      6.17817      2.19584      0.20016    -0.02592 -0.09799 -0.82949 ( -0.10397  6.00000)
      5.24094      7.08973      9.01188     0.01275 -0.09947 -0.80505 ( -0.10341  6.00000)
     11.85969      2.36540      5.89848     0.22212  0.06030 -1.05562 ( -0.10037  6.00000)
      0.53538     11.96037     11.20686     0.00638  0.04701 -1.02850 ( -0.09576  6.00000)
     10.56829      7.96968      5.80168    -0.03270  0.01196 -0.98534 ( -0.10385  6.00000)
     12.04383     10.21349      5.82709     0.15173 -0.03010 -0.57197 ( -0.10592  6.00000)
      7.31329      2.20499      5.16160    -0.06193  0.15144 -0.75604 ( -0.10027  6.00000)
      5.15764      5.75473     11.83622    -0.06372  0.06311 -0.64031 ( -0.10130  6.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):   0.00343 -0.00278  0.15325




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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
           1.846949     0.007728     0.002225
           0.007728     1.841575     0.003696
           0.002225     0.003695     1.837077
 ------------------------------------------------------



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




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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
           1.846949     0.007728     0.002225
           0.007728     1.841575     0.003696
           0.002225     0.003695     1.837077
 ------------------------------------------------------


 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (e  Angst)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.38339    -1.15027     0.33108     0.95481    -0.10691    -0.88325
  y     0.61112     0.33525    -0.68825    -1.02472    -0.38844     0.13302
  z    -0.82690     0.00147    -0.25046     0.31597    -0.66417    -0.81488

 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00320    -0.00960     0.00276     0.00797    -0.00089    -0.00737
  y     0.00510     0.00280    -0.00574    -0.00855    -0.00324     0.00111
  z    -0.00690     0.00001    -0.00209     0.00264    -0.00554    -0.00680
 
 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
 ---------------------------------------------------------------------------------
 ion    1
    1     0.32894     0.22359     0.18224
    2     0.21211     0.77507     0.42224
    3     0.17610     0.40059     0.60021
 ion    2
    1     0.30379     0.12174     0.15348
    2     0.13271     0.41413     0.25526
    3     0.15849     0.26776     0.82945
 ion    3
    1     0.44493    -0.10515    -0.11254
    2    -0.09259     0.42257     0.04496
    3    -0.08426     0.07506     0.39422
 ion    4
    1     0.36979    -0.13326     0.07574
    2    -0.18885     0.65625    -0.26712
    3     0.10581    -0.24446     0.38093
 ion    5
    1     0.35571     0.06079     0.10585
    2     0.04714     0.53167     0.21614
    3     0.06376     0.13333     0.47568
 ion    6
    1     0.62981     0.11756     0.26336
    2     0.14412     0.33453     0.10139
    3     0.25735     0.07823     0.42501
 ion    7
    1     0.30181    -0.11422     0.04074
    2    -0.13959     1.13286    -0.31916
    3     0.03621    -0.27825     0.29690
 ion    8
    1     0.35029     0.16130    -0.34222
    2     0.17343     0.65432    -0.54105
    3    -0.39358    -0.56440     1.04508
 ion    9
    1     0.39983     0.07832     0.02074
    2     0.09212     0.28297     0.02813
    3     0.02996     0.02637     0.32514
 ion   10
    1     0.34583     0.20082     0.06935
    2     0.25730     0.72463     0.23384
    3     0.08139     0.19959     0.42899
 ion   11
    1     0.27070     0.08874     0.00978
    2     0.05629     0.19820    -0.01339
    3    -0.01162    -0.01068     0.40409
 ion   12
    1     0.47241     0.07245     0.04856
    2     0.04394     0.26758     0.02581
    3     0.02315     0.04287     0.37842
 ion   13
    1     0.59663    -0.21660    -0.28483
    2    -0.18927     0.45426     0.15688
    3    -0.26188     0.15967     0.46048
 ion   14
    1     0.30320     0.00647     0.01687
    2     0.00678     0.43290     0.05860
    3     0.00606     0.06129     0.34475
 ion   15
    1     0.59024    -0.36187    -0.27664
    2    -0.34454     0.61286     0.22596
    3    -0.22925     0.18943     0.38334
 ion   16
    1     0.27823    -0.02843    -0.11357
    2    -0.04358     0.30652    -0.03983
    3    -0.15811     0.00162     0.52274
 ion   17
    1     0.35940     0.00301     0.18602
    2     0.01262     0.28033    -0.08820
    3     0.15520    -0.08096     0.75631
 ion   18
    1     1.11734    -0.09713    -0.07516
    2    -0.12957     0.32460     0.01874
    3    -0.06133     0.01869     0.21573
 ion   19
    1     0.26295     0.00507    -0.02168
    2     0.04195     0.63567     0.20206
    3    -0.00901     0.23494     0.39697
 ion   20
    1     0.29774     0.01637    -0.06529
    2     0.01450     0.33912    -0.00664
    3    -0.07296    -0.01330     0.39540
 ion   21
    1     0.23973     0.00639     0.08485
    2     0.02076     0.28909    -0.02636
    3     0.06034     0.01571     0.69574
 ion   22
    1     0.43081    -0.07002     0.01272
    2    -0.05553     0.28913    -0.02946
    3     0.01971    -0.00653     0.40107
 ion   23
    1     0.32083    -0.03083     0.11157
    2    -0.02603     0.38408     0.00801
    3     0.05945     0.01190     0.70445
 ion   24
    1     0.29528    -0.04952     0.07393
    2    -0.06789     0.76954    -0.26943
    3     0.09011    -0.30277     0.47481
 ion   25
    1     0.33439     0.18161    -0.13422
    2     0.18513     0.60815    -0.29582
    3    -0.13711    -0.28951     0.59433
 ion   26
    1     0.35397     0.16782    -0.03029
    2     0.11286     0.53560    -0.03888
    3    -0.03525    -0.04980     0.29936
 ion   27
    1     0.26297     0.09098     0.06480
    2     0.06504     0.36194     0.17128
    3     0.08016     0.27669     0.81093
 ion   28
    1     0.36590     0.00395     0.22740
    2     0.01953     0.31423     0.04386
    3     0.20493     0.02542     0.61531
 ion   29
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    2     0.18994     0.39349     0.10758
    3     0.16758     0.06781     0.36306
 ion   30
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    2     0.00337     0.28743     0.08753
    3    -0.19177     0.10603     1.07064
 ion   31
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    2    -0.15863     0.86980     0.11111
    3    -0.04243     0.07544     0.29720
 ion   32
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    2    -0.14667     0.29123    -0.00829
    3     0.08523     0.01205     0.29671
 ion   33
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    2    -0.06800     0.32681    -0.01563
    3     0.05504    -0.00129     0.35806
 ion   34
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    2     0.01567     0.29941    -0.14729
    3     0.06523    -0.15233     0.52412
 ion   35
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    2     0.07716     0.34307     0.06605
    3    -0.00800     0.06085     0.40216
 ion   36
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    2     0.07576     0.29293    -0.05335
    3    -0.27382    -0.03326     0.46726
 ion   37
    1     0.28876    -0.03112    -0.02348
    2    -0.04748     0.34126    -0.06669
    3    -0.02782    -0.07414     0.57463
 ion   38
    1     0.47842    -0.00777    -0.11917
    2    -0.01750     0.31584     0.00536
    3    -0.20981    -0.00350     0.42436
 ion   39
    1     0.50258     0.07880    -0.06630
    2     0.03477     0.28129    -0.03428
    3    -0.02240    -0.07141     0.31950
 ion   40
    1     0.48736     0.11300    -0.13310
    2     0.14080     0.44225    -0.00273
    3    -0.08831     0.02965     0.22496
 ion   41
    1     0.46644    -0.00072     0.16460
    2    -0.00807     0.30799    -0.09694
    3     0.18451    -0.08099     0.42183
 ion   42
    1     0.60026    -0.11488     0.22528
    2    -0.10566     0.28858    -0.14345
    3     0.19951    -0.13104     0.50880
 ion   43
    1     0.74345     0.26139     0.02061
    2     0.25733     0.36607    -0.00161
    3     0.06377     0.02953     0.29869
 ion   44
    1     0.41410     0.22865     0.03386
    2     0.24130     0.60291     0.10616
    3     0.05922     0.12456     0.38535
 ion   45
    1     0.69858    -0.28888    -0.04733
    2    -0.33138     0.47709    -0.03972
    3    -0.06442    -0.01063     0.27915
 ion   46
    1     0.33883    -0.17061     0.11480
    2    -0.21004     0.73377    -0.25249
    3     0.15267    -0.26740     0.45535
 ion   47
    1     0.28678    -0.08747    -0.14493
    2    -0.09602     0.50489     0.29340
    3    -0.15607     0.27154     0.68830
 ion   48
    1     0.52349    -0.05760    -0.14011
    2    -0.05229     0.29921    -0.01116
    3    -0.06986    -0.01472     0.32185
 ion   49
    1     0.34361    -0.05444     0.00683
    2    -0.04550     0.57467     0.11328
    3     0.01146     0.06504     0.35064
 ion   50
    1     0.41947     0.02331    -0.16058
    2     0.04418     0.32454    -0.06455
    3    -0.21647    -0.06511     0.43483
 ion   51
    1     0.79891     0.16047     0.26925
    2     0.15108     0.27311     0.02312
    3     0.18596     0.02675     0.44020
 ion   52
    1     0.27532    -0.06280    -0.13276
    2    -0.05519     0.44578     0.20344
    3    -0.10673     0.16695     0.61001
 ion   53
    1     0.71268     0.02773     0.17754
    2    -0.02106     0.32419    -0.00527
    3     0.19059    -0.00481     0.32097
 ion   54
    1     0.46496    -0.31674    -0.07426
    2    -0.31094     0.68716     0.11785
    3    -0.08544     0.13869     0.32173
 ion   55
    1     0.53393    -0.12511    -0.21617
    2    -0.10778     0.29315     0.04622
    3    -0.15648     0.00452     0.47424
 ion   56
    1     0.66230    -0.27548    -0.14549
    2    -0.29658     0.50443     0.16496
    3    -0.13658     0.14153     0.29980
 ion   57
    1     0.28675     0.06348     0.02355
    2     0.05934     0.31097     0.00519
    3     0.03283    -0.01318     0.37594
 ion   58
    1     0.85147    -0.31143     0.13570
    2    -0.29485     0.40871    -0.08096
    3     0.14803    -0.08186     0.30127
 ion   59
    1     0.26745    -0.21754    -0.05568
    2    -0.22901     1.11943    -0.01588
    3    -0.02783    -0.13186     0.23323
 ion   60
    1     0.36964     0.04577    -0.14703
    2     0.04066     0.39315    -0.05189
    3    -0.10114    -0.04900     0.44909
 ion   61
    1     0.27986    -0.02045    -0.00206
    2    -0.02811     0.35579    -0.15706
    3     0.00987    -0.12923     0.62553
 ion   62
    1     0.70329     0.00747     0.43249
    2    -0.01370     0.27217    -0.01456
    3     0.44455    -0.01229     0.59585
 ion   63
    1     0.29561    -0.07152     0.06795
    2    -0.04715     0.63126    -0.18719
    3     0.04544    -0.16196     0.42693
 ion   64
    1     0.77332     0.41361    -0.15277
    2     0.47519     0.60334    -0.12362
    3    -0.15431    -0.10937     0.28292
 ion   65
    1     0.46038    -0.07218     0.11837
    2    -0.01443     0.31011    -0.04466
    3     0.10068    -0.05719     0.51033
 ion   66
    1     0.74430    -0.13420    -0.23729
    2    -0.10820     0.39772     0.11422
    3    -0.22461     0.13106     0.34134
 ion   67
    1     0.21195    -0.04717    -0.00969
    2    -0.07382     0.42717     0.35219
    3    -0.04189     0.29545     1.09412
 ion   68
    1     1.00542     0.48086     0.28316
    2     0.39451     0.53105     0.15100
    3     0.24669     0.16461     0.29385
 ion   69
    1     0.55104     0.30193    -0.03785
    2     0.32937     0.45418    -0.04344
    3    -0.05709    -0.03973     0.36403
 ion   70
    1     0.88355     0.11393    -0.37275
    2     0.11140     0.32664    -0.05245
    3    -0.31231    -0.03775     0.37000
 ion   71
    1     0.39536    -0.31537    -0.23201
    2    -0.27713     0.65063     0.34161
    3    -0.22020     0.35499     0.61076
 ion   72
    1     0.38165     0.18248     0.03232
    2     0.22854     0.83552     0.01697
    3     0.01451    -0.00887     0.29496
 ion   73
    1     0.54795    -0.21693    -0.07064
    2    -0.18842     0.43248     0.11329
    3    -0.01538     0.08072     0.37657
 ion   74
    1     0.35784     0.20903     0.06968
    2     0.19695     0.93922     0.19042
    3     0.05903     0.13422     0.30040
 ion   75
    1     0.63300     0.08095    -0.14769
    2     0.06403     0.29446    -0.08193
    3    -0.15404    -0.08730     0.36491
 ion   76
    1     0.28706    -0.04900    -0.10166
    2    -0.05967     0.43953     0.06455
    3    -0.10740     0.07707     0.37063
 ion   77
    1     0.34404    -0.09731    -0.09764
    2    -0.09570     0.55998     0.07837
    3    -0.09317     0.08942     0.46975
 ion   78
    1     0.38135     0.06596    -0.00398
    2     0.10742     0.35299     0.00847
    3    -0.02957    -0.00854     0.37923
 ion   79
    1     0.34516     0.05652    -0.11746
    2     0.04730     0.39955    -0.05777
    3    -0.12845    -0.08740     0.38291
 ion   80
    1     0.92795     0.36472     0.08241
    2     0.34481     0.51778     0.09215
    3     0.11842     0.12496     0.23517
 ion   81
    1     0.59705     0.12443     0.15104
    2     0.12569     0.44639     0.08822
    3     0.16171     0.10165     0.32648
 ion   82
    1     0.45492     0.36579     0.28024
    2     0.31478     0.67798     0.28809
    3     0.24988     0.32706     0.53582
 ion   83
    1     0.21470     0.02395    -0.00703
    2     0.02174     0.68801     0.22911
    3     0.00893     0.25555     0.52600
 ion   84
    1     0.37463     0.28755     0.04163
    2     0.28294     0.93062     0.07710
    3     0.01716     0.03140     0.23164
 ion   85
    1     0.36426    -0.13889     0.20445
    2    -0.17750     0.51903    -0.42453
    3     0.26933    -0.38959     0.80156
 ion   86
    1     0.45272    -0.01528    -0.02764
    2    -0.02839     0.25853    -0.06994
    3    -0.02109    -0.02919     0.31779
 ion   87
    1     0.41168    -0.26224     0.16720
    2    -0.25041     0.72478    -0.13620
    3     0.18794    -0.17680     0.34630
 ion   88
    1     0.62284    -0.20207     0.33729
    2    -0.20973     0.37316    -0.23828
    3     0.31614    -0.21412     0.66207
 ion   89
    1     0.28126    -0.06467    -0.02395
    2    -0.07985     0.41382     0.10057
    3    -0.02887     0.11622     0.37674
 ion   90
    1     0.86401    -0.39091     0.22286
    2    -0.36387     0.46628    -0.15735
    3     0.25878    -0.18702     0.36902
 ion   91
    1     0.22867     0.04513    -0.05066
    2     0.03181     0.38589    -0.05035
    3    -0.06945    -0.06865     0.82873
 ion   92
    1     0.38210    -0.08711    -0.06119
    2    -0.08984     0.28599     0.05210
    3    -0.04993     0.02806     0.24812
 ion   93
    1     0.55441     0.08063    -0.12128
    2     0.07410     0.24009    -0.10694
    3    -0.07801    -0.12064     0.33501
 ion   94
    1     0.36316    -0.04873    -0.01498
    2    -0.02542     0.40382    -0.06442
    3    -0.04059    -0.04360     0.39719
 ion   95
    1     0.36303     0.01284    -0.15385
    2     0.01667     0.32791     0.07409
    3    -0.15748     0.07507     0.71468
 ion   96
    1     0.68515     0.22728     0.26391
    2     0.20985     0.44319     0.11371
    3     0.25292     0.11788     0.34220
 ion   97
    1     0.74819     0.13280     0.28253
    2     0.12467     0.30413     0.11237
    3     0.30139     0.13005     0.44420
 ion   98
    1     0.48382     0.12550    -0.29114
    2     0.09180     0.35729    -0.15848
    3    -0.28424    -0.18320     0.60688
 ion   99
    1     0.38046     0.13545     0.12958
    2     0.10498     0.48830     0.14019
    3     0.11495     0.16401     0.42169
 ion  100
    1     0.27697     0.07665    -0.07366
    2     0.00962     0.25954     0.04850
    3    -0.04179     0.06637     0.35439
 ion  101
    1     0.30883     0.01927     0.03468
    2     0.01085     0.73138     0.08731
    3     0.03056     0.11697     0.33008
 ion  102
    1     0.32766    -0.02281    -0.03872
    2    -0.05908     0.47323    -0.07803
    3    -0.01895    -0.12169     0.37839
 ion  103
    1     0.41590     0.03757    -0.00590
    2     0.04946     0.26018     0.02956
    3    -0.02233     0.02627     0.26353
 ion  104
    1     0.76980    -0.21504     0.19738
    2    -0.18736     0.30332    -0.06305
    3     0.24471    -0.10430     0.42865
 ion  105
    1     0.67371    -0.16261     0.06506
    2    -0.16098     0.30599     0.07037
    3     0.02319     0.07503     0.28284
 ion  106
    1     0.28959     0.07267     0.10691
    2     0.04758     0.26496     0.11085
    3     0.08527     0.08643     0.56945
 ion  107
    1     0.38184    -0.21238     0.12931
    2    -0.23667     0.78065    -0.23591
    3     0.13598    -0.22977     0.35423
 ion  108
    1     0.46307     0.12977    -0.20572
    2     0.17616     0.37137    -0.29619
    3    -0.26347    -0.27223     0.69769
 ion  109
    1     0.39482    -0.08931    -0.12724
    2    -0.04435     0.35038    -0.03255
    3    -0.11439    -0.02730     0.34777
 ion  110
    1     0.37832     0.04462    -0.17092
    2     0.04474     0.26782    -0.05478
    3    -0.18979    -0.09013     0.69615
 ion  111
    1     0.76726    -0.18751    -0.30264
    2    -0.16018     0.33545     0.06905
    3    -0.30636     0.09897     0.39643
 ion  112
    1     0.30180    -0.00363    -0.07608
    2     0.00086     0.33665     0.16801
    3    -0.04737     0.09174     0.99860
 ion  113
    1     0.39760    -0.03578     0.05753
    2    -0.03348     0.41274     0.03570
    3     0.04842     0.04803     0.38249
 ion  114
    1     0.48034     0.02203    -0.06525
    2     0.01587     0.33734    -0.00439
    3    -0.12241    -0.01917     0.27702
 ion  115
    1     0.73488     0.18400    -0.36283
    2     0.20130     0.31062    -0.16272
    3    -0.44274    -0.18410     0.61393
 ion  116
    1     0.29944    -0.00626     0.03556
    2     0.00387     0.29896    -0.03104
    3     0.02462    -0.02158     0.38982
 ion  117
    1     0.50409    -0.01883     0.35514
    2     0.00246     0.34558    -0.01084
    3     0.34497    -0.04022     0.68179
 ion  118
    1     0.63331     0.49294     0.04602
    2     0.44845     0.98147     0.10097
    3     0.02982     0.09137     0.19330
 ion  119
    1     0.40929     0.15100    -0.02687
    2     0.21351     0.44572    -0.19875
    3    -0.03056    -0.19020     0.38770
 ion  120
    1     0.29118    -0.10965    -0.02406
    2    -0.11169     0.76335    -0.06823
    3    -0.02300    -0.09877     0.34028
 ion  121
    1     0.44605     0.32784     0.12817
    2     0.34607     0.86550     0.18218
    3     0.11252     0.15306     0.29824
 ion  122
    1     0.56847    -0.05139     0.36334
    2    -0.10714     0.24800    -0.03740
    3     0.34699     0.02762     0.85466
 ion  123
    1     0.31503     0.07064    -0.16577
    2     0.07950     0.49784    -0.22115
    3    -0.15277    -0.18353     0.53982
 ion  124
    1     0.34745     0.05664    -0.12065
    2     0.04144     0.35653     0.09782
    3    -0.11343     0.05644     0.40859
 ion  125
    1     0.65833     0.28844     0.31022
    2     0.28966     0.55108     0.15347
    3     0.28706     0.14298     0.36364
 ion  126
    1     0.30875    -0.17517    -0.17131
    2    -0.13015     0.43815     0.29798
    3    -0.13246     0.30013     0.72613
 ion  127
    1     0.98704    -0.06878     0.18287
    2    -0.02497     0.17081    -0.03118
    3     0.18909    -0.02064     0.37313
 ion  128
    1     0.32045    -0.08478    -0.01795
    2    -0.06314     0.43226    -0.03694
    3    -0.03004    -0.02487     0.31213
 ion  129
    1    -0.85421    -0.10134    -0.10829
    2    -0.10872    -0.90586    -0.03459
    3    -0.13427    -0.10248    -0.90794
 ion  130
    1    -0.68155    -0.08523    -0.05578
    2    -0.01319    -1.01425     0.15284
    3    -0.06486     0.09230    -1.09134
 ion  131
    1    -1.07963     0.00177     0.15690
    2    -0.00112    -0.59517    -0.10483
    3     0.08181    -0.09752    -0.67737
 ion  132
    1    -0.95004    -0.02489    -0.03211
    2    -0.01157    -0.94801    -0.03010
    3    -0.03179    -0.10523    -1.04124
 ion  133
    1    -0.82951     0.05109    -0.15864
    2     0.00201    -0.93439    -0.22120
    3    -0.06878    -0.14755    -0.81870
 ion  134
    1    -0.84647    -0.05280    -0.06834
    2     0.00598    -0.92131    -0.09383
    3     0.01758    -0.04171    -0.81349
 ion  135
    1    -0.86471    -0.12100    -0.03429
    2    -0.11611    -1.20488    -0.05611
    3    -0.09613     0.02169    -0.80310
 ion  136
    1    -0.86533     0.06213     0.20003
    2     0.01672    -1.05839     0.12360
    3     0.14162     0.11267    -1.29810
 ion  137
    1    -0.73282    -0.09432    -0.05429
    2    -0.07472    -0.55915     0.06033
    3     0.01126     0.05670    -0.88251
 ion  138
    1    -0.91743    -0.07854    -0.00655
    2    -0.09431    -1.02362    -0.10588
    3     0.02850    -0.04630    -0.92922
 ion  139
    1    -0.74311    -0.22435    -0.08158
    2    -0.14605    -0.63872     0.04639
    3    -0.09737    -0.00089    -0.91759
 ion  140
    1    -0.92052    -0.12967     0.03042
    2    -0.11566    -0.82402    -0.06973
    3     0.04970    -0.09820    -0.78020
 ion  141
    1    -1.09802    -0.00670     0.16883
    2     0.02624    -1.08794    -0.00654
    3     0.17438    -0.05538    -0.71854
 ion  142
    1    -0.61739     0.02103     0.07210
    2     0.00361    -0.91968     0.29824
    3     0.06201     0.31785    -1.03347
 ion  143
    1    -1.03802     0.22668     0.09892
    2     0.18088    -1.12701    -0.18841
    3     0.09303    -0.14737    -0.89634
 ion  144
    1    -0.71104     0.09296    -0.03906
    2     0.08555    -0.62903     0.07302
    3    -0.04455     0.01669    -0.91227
 ion  145
    1    -0.85251     0.03565    -0.07120
    2    -0.02949    -0.94248     0.02978
    3    -0.09874     0.08542    -0.85980
 ion  146
    1    -1.22248     0.13232     0.08078
    2     0.14081    -0.95183    -0.03362
    3     0.12197    -0.08634    -0.66458
 ion  147
    1    -0.97935    -0.08477    -0.06526
    2    -0.07772    -0.78460    -0.04177
    3    -0.05131    -0.13641    -1.04482
 ion  148
    1    -0.74839    -0.16897     0.08139
    2    -0.15648    -0.80763    -0.09804
    3     0.00703    -0.12245    -0.75805
 ion  149
    1    -0.86161    -0.02965    -0.19160
    2     0.02432    -0.78668     0.10676
    3    -0.14305     0.02977    -0.89389
 ion  150
    1    -0.81198     0.11824    -0.12638
    2     0.05409    -0.91465    -0.18071
    3    -0.10498    -0.16474    -0.88259
 ion  151
    1    -0.95452     0.00173    -0.01921
    2     0.02841    -0.89169    -0.05599
    3    -0.06195    -0.05049    -0.86322
 ion  152
    1    -0.99108     0.14895    -0.12693
    2     0.05132    -1.03119    -0.02298
    3    -0.16758     0.06153    -0.95322
 ion  153
    1    -0.71632    -0.25744    -0.15102
    2    -0.27080    -0.76646     0.07291
    3    -0.13359     0.08649    -0.99804
 ion  154
    1    -1.05177     0.05063    -0.01499
    2     0.11075    -0.74667     0.14543
    3    -0.02057     0.12148    -0.97103
 ion  155
    1    -0.86902     0.02340    -0.00891
    2     0.05731    -1.06090     0.11410
    3    -0.07718     0.03862    -1.16669
 ion  156
    1    -0.82062    -0.07162    -0.11854
    2    -0.07113    -0.85176    -0.03568
    3    -0.14314     0.00294    -0.86442
 ion  157
    1    -0.89931     0.08496    -0.08961
    2     0.00536    -1.06619    -0.01129
    3    -0.10500     0.00797    -0.71346
 ion  158
    1    -1.00451    -0.26362    -0.01410
    2    -0.13317    -0.97568     0.05200
    3    -0.00152    -0.04758    -1.19086
 ion  159
    1    -1.09955    -0.00104     0.05499
    2    -0.08909    -1.05163     0.07232
    3     0.00496     0.01650    -0.68427
 ion  160
    1    -1.11450    -0.18480     0.10656
    2    -0.24702    -0.87261    -0.01255
    3     0.17762    -0.05320    -0.82839
 ion  161
    1    -0.92789     0.18947    -0.03439
    2     0.17823    -1.29068    -0.05992
    3     0.06566    -0.06669    -1.06090
 ion  162
    1    -1.07209     0.13276    -0.05994
    2     0.12797    -1.02024     0.01284
    3    -0.05915     0.03030    -1.04435
 ion  163
    1    -0.96714    -0.10148    -0.05344
    2    -0.17825    -0.82823     0.00209
    3    -0.07699     0.00833    -0.86952
 ion  164
    1    -1.02851    -0.15644     0.07864
    2    -0.15832    -0.80284    -0.26073
    3     0.07364    -0.24567    -0.71146
 ion  165
    1    -0.94456    -0.02910    -0.23424
    2    -0.06847    -1.22773    -0.04951
    3    -0.21099     0.01322    -1.17205
 ion  166
    1    -1.25739    -0.16736    -0.08949
    2    -0.07984    -0.93345    -0.01591
    3    -0.06834    -0.04000    -1.11730
 ion  167
    1    -1.11943    -0.02592     0.02698
    2    -0.12763    -0.95006    -0.00565
    3    -0.00560     0.08801    -0.78451
 ion  168
    1    -1.14855    -0.16809     0.06854
    2    -0.12163    -0.71467     0.00010
    3     0.07191    -0.02721    -0.73997
 ion  169
    1    -0.90439     0.01259    -0.10361
    2     0.00698    -0.85186    -0.13730
    3    -0.08304    -0.08650    -0.90569
 ion  170
    1    -1.23841    -0.08271     0.23433
    2    -0.03247    -1.02156    -0.21391
    3     0.21979    -0.14941    -0.89719
 ion  171
    1    -0.80798     0.07467    -0.04467
    2     0.07931    -0.90215     0.11392
    3    -0.10985     0.16401    -0.91735
 ion  172
    1    -0.73600    -0.15297     0.05916
    2    -0.07395    -1.03104    -0.00778
    3     0.06759     0.07054    -0.77312
 ion  173
    1    -0.78530    -0.02170     0.03481
    2    -0.04148    -0.82597    -0.10574
    3     0.06477    -0.10663    -1.04002
 ion  174
    1    -0.62093     0.03563     0.11908
    2     0.06070    -0.95605     0.09876
    3     0.06994     0.16122    -0.73358
 ion  175
    1    -0.87385    -0.14099    -0.03651
    2    -0.09305    -0.76482    -0.17288
    3    -0.03033    -0.17145    -0.70176
 ion  176
    1    -0.79258     0.14127    -0.05382
    2     0.03454    -0.55726    -0.12334
    3    -0.13449    -0.04989    -1.26619
 ion  177
    1    -0.86489     0.10254    -0.15384
    2     0.08089    -0.92942    -0.06720
    3    -0.15717    -0.06829    -0.93504
 ion  178
    1    -0.99808    -0.01112    -0.13978
    2    -0.07106    -0.76214     0.10531
    3    -0.07087     0.04905    -1.01733
 ion  179
    1    -0.90764    -0.09356     0.07382
    2     0.04155    -0.92466     0.04572
    3     0.07988    -0.02735    -1.04307
 ion  180
    1    -1.16474     0.08702    -0.05945
    2     0.09198    -1.10220     0.01421
    3    -0.00560    -0.01061    -0.94853
 ion  181
    1    -0.80978    -0.00197     0.05336
    2    -0.07585    -0.88429    -0.07776
    3     0.06170    -0.10987    -0.77527
 ion  182
    1    -0.92560    -0.07272     0.05194
    2    -0.01954    -1.04239    -0.05386
    3     0.11627     0.15396    -0.96947
 ion  183
    1    -1.00558     0.03395    -0.00307
    2     0.04570    -1.24552     0.04308
    3    -0.12324    -0.05010    -1.02726
 ion  184
    1    -0.93388     0.07575     0.13731
    2     0.12958    -0.68127    -0.16757
    3     0.17911    -0.11294    -1.12460
 ion  185
    1    -1.07132     0.10729     0.04218
    2     0.08906    -0.72416    -0.06117
    3    -0.02593    -0.09798    -0.83028
 ion  186
    1    -0.89164    -0.06833    -0.10522
    2    -0.01535    -0.85941    -0.11311
    3     0.01273    -0.09946    -0.80585
 ion  187
    1    -0.86192    -0.11033     0.13376
    2    -0.05609    -0.72815     0.06122
    3     0.22210     0.06032    -1.05641
 ion  188
    1    -1.00670     0.29476    -0.01578
    2     0.24169    -0.68631    -0.00689
    3     0.00636     0.04702    -1.02930
 ion  189
    1    -0.95590    -0.16206    -0.07622
    2    -0.19685    -1.01938    -0.07350
    3    -0.03272     0.01197    -0.98614
 ion  190
    1    -1.05704    -0.25347     0.21576
    2    -0.14065    -1.07268    -0.04459
    3     0.15171    -0.03009    -0.57277
 ion  191
    1    -0.86247     0.02075    -0.00715
    2    -0.07212    -0.78153     0.16013
    3    -0.06195     0.15145    -0.75683
 ion  192
    1    -0.90743     0.05407    -0.07412
    2     0.05834    -1.00490     0.06198
    3    -0.06374     0.06313    -0.64111


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


     LOOP+:  cpu time    545.6329: real time    558.0201
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    68041. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4318. kBytes
   fftplans  :       6254. kBytes
   grid      :       9391. kBytes
   one-center:         73. kBytes
   wavefun   :      18005. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      554.300
                            User time (sec):      480.069
                          System time (sec):       74.231
                         Elapsed time (sec):      567.455
  
                   Maximum memory used (kb):      783512.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       108605
                          Major page faults:            0
                 Voluntary context switches:        31830
