vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex                        
  
 MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/
 build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2023.04.18  11:31:10
 running on   32 total cores
 distrk:  each k-point on   32 cores,    1 groups
 distr:  one band on NCORE=   1 cores,   32 groups


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


 INCAR:
   SYSTEM = M6_101_0.02_D2_accurate_750_131_e5
   PREC = Accurate
   ENCUT = 750
   IBRION = 2
   NSW = 800
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 60
   ALGO = Normal (blocked Davidson)
   IVDW = 1
   LVDW = .TRUE.
   VDW_S6 = 0.75
   VDW_SCALING = 0.75
   ISPIN = 1
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LSCALAPACK = .FALSE.
   RWIGS = 1.02 0.73 0.32 1.36
   NPAR = 32

 POTCAR:    PAW_PBE S 06Sep2000                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE Mg 13Apr2007                  
 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     For optimal performance we recommend to set                             |
|       NCORE = 2 up to number-of-cores-per-socket                            |
|     NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).      |
|     This setting can greatly improve the performance of VASP for DFT.       |
|     The default, NCORE=1 might be grossly inefficient on modern             |
|     multi-core architectures or massively parallel machines. Do your        |
|     own testing! More info at https://www.vasp.at/wiki/index.php/NCORE      |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).                                                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE S 06Sep2000                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
  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
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  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 Mg 13Apr2007                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE S 06Sep2000                   :
 energy of atom  1       EATOM= -276.8230
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0059 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE Mg 13Apr2007                  :
 energy of atom  4       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
 
 
 POSCAR: M6_101_0.02_D2_accurate_750_131_e5
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.300  0.697  0.189-  11 1.48  15 1.50  33 1.50  13 1.50
   2  0.800  0.303  0.189-  12 1.48  16 1.50  34 1.50  14 1.50
   3  0.049  0.197  0.194-  37 1.48  49 1.50   9 1.50  43 1.50
   4  0.549  0.803  0.194-  38 1.48  50 1.50  10 1.50  44 1.50
   5  0.391  0.197  0.375-  39 1.48  51 1.50  35 1.50  45 1.50
   6  0.891  0.803  0.375-  40 1.48  52 1.50  36 1.50  46 1.50
   7  0.140  0.697  0.380-  41 1.48  53 1.50  31 1.50  47 1.50
   8  0.640  0.303  0.380-  42 1.48  54 1.50  32 1.50  48 1.50
   9  0.077  0.344  0.225-   3 1.50
  10  0.577  0.656  0.225-   4 1.50
  11  0.285  0.691  0.251-   1 1.48
  12  0.785  0.309  0.251-   2 1.48
  13  0.353  0.741  0.184-   1 1.50
  14  0.853  0.259  0.184-   2 1.50
  15  0.291  0.513  0.161-   1 1.50
  16  0.791  0.487  0.161-   2 1.50
  17  0.946  0.970  0.141-  89 0.98  93 0.99 186 2.05
  18  0.446  0.030  0.141-  90 0.98  94 0.99 185 2.05
  19  0.036  0.470  0.327-  91 0.98  95 0.99 192 2.05
  20  0.536  0.530  0.327-  92 0.98  96 0.99 191 2.05
  21  0.975  0.580  0.153-  99 0.98  97 0.99 186 2.06
  22  0.475  0.420  0.153- 100 0.98  98 0.99 185 2.06
  23  0.373  0.306  0.128- 101 0.98 104 0.98 185 2.08
  24  0.873  0.694  0.128- 102 0.98 103 0.98 186 2.08
  25  0.173  0.397  0.252- 107 0.99 109 1.00 189 2.12
  26  0.673  0.603  0.252- 108 0.99 110 1.00 190 2.12
  27  0.177  0.496  0.132- 113 0.99 111 0.99 187 2.06
  28  0.677  0.504  0.132- 114 0.99 112 0.99 188 2.06
  29  0.097  0.691  0.179- 115 0.98 173 0.99 187 2.05
  30  0.597  0.309  0.179- 116 0.98 174 0.99 188 2.05
  31  0.168  0.844  0.412-   7 1.50
  32  0.668  0.156  0.412-   8 1.50
  33  0.272  0.844  0.157-   1 1.50
  34  0.772  0.156  0.157-   2 1.50
  35  0.363  0.344  0.344-   5 1.50
  36  0.863  0.656  0.344-   6 1.50
  37  0.063  0.191  0.132-   3 1.48
  38  0.563  0.809  0.132-   4 1.48
  39  0.376  0.191  0.437-   5 1.48
  40  0.876  0.809  0.437-   6 1.48
  41  0.154  0.691  0.319-   7 1.48
  42  0.654  0.309  0.319-   8 1.48
  43  0.996  0.241  0.198-   3 1.50
  44  0.496  0.759  0.198-   4 1.50
  45  0.444  0.241  0.371-   5 1.50
  46  0.944  0.759  0.371-   6 1.50
  47  0.087  0.741  0.385-   7 1.50
  48  0.587  0.259  0.385-   8 1.50
  49  0.058  0.013  0.222-   3 1.50
  50  0.558  0.987  0.222-   4 1.50
  51  0.382  0.013  0.347-   5 1.50
  52  0.882  0.987  0.347-   6 1.50
  53  0.149  0.513  0.409-   7 1.50
  54  0.649  0.487  0.409-   8 1.50
  55  0.403  0.470  0.242- 119 0.98 121 0.99 185 2.05
  56  0.903  0.530  0.242- 120 0.98 122 0.99 186 2.05
  57  0.066  0.080  0.340- 129 0.98 123 0.99 192 2.06
  58  0.566  0.920  0.340- 130 0.98 124 0.99 191 2.06
  59  0.374  0.080  0.230- 131 0.98 125 0.99 185 2.06
  60  0.874  0.920  0.230- 132 0.98 126 0.99 186 2.06
  61  0.465  0.580  0.416- 133 0.98 127 0.99 191 2.06
  62  0.965  0.420  0.416- 134 0.98 128 0.99 192 2.06
  63  0.976  0.806  0.255- 135 0.98 142 0.98 186 2.08
  64  0.476  0.194  0.255- 136 0.98 141 0.98 185 2.08
  65  0.464  0.806  0.314- 137 0.98 106 0.98 191 2.08
  66  0.964  0.194  0.314- 138 0.98 105 0.98 192 2.08
  67  0.067  0.306  0.441- 139 0.98 184 0.98 192 2.08
  68  0.567  0.694  0.441- 140 0.98 183 0.98 191 2.08
  69  0.176  0.897  0.131- 143 0.99 149 1.00 187 2.12
  70  0.676  0.103  0.131- 144 0.99 150 1.00 188 2.12
  71  0.264  0.897  0.438- 145 0.99 151 1.00
  72  0.764  0.103  0.438- 146 0.99 152 1.00
  73  0.267  0.397  0.318- 147 0.99 153 1.00 189 2.12
  74  0.767  0.603  0.318- 148 0.99 154 1.00 190 2.12
  75  0.268  0.996  0.318- 161 0.99 155 0.99 189 2.06
  76  0.768  0.004  0.318- 162 0.99 156 0.99 190 2.06
  77  0.172  0.996  0.251- 163 0.99 157 0.99 189 2.06
  78  0.672  0.004  0.251- 164 0.99 158 0.99 190 2.06
  79  0.263  0.496  0.438- 165 0.99 159 0.99
  80  0.763  0.504  0.438- 166 0.99 160 0.99
  81  0.188  0.191  0.365- 167 0.98 177 0.99 189 2.05
  82  0.688  0.809  0.365- 168 0.98 178 0.99 190 2.05
  83  0.252  0.191  0.204- 169 0.98 117 0.99 189 2.05
  84  0.752  0.809  0.204- 170 0.98 118 0.99 190 2.05
  85  0.343  0.691  0.391- 171 0.98 175 0.99
  86  0.843  0.309  0.391- 172 0.98 176 0.99
  87  0.494  0.970  0.428- 179 0.98 181 0.99 191 2.05
  88  0.994  0.030  0.428- 180 0.98 182 0.99 192 2.05
  89  0.961  0.938  0.104-  17 0.98
  90  0.461  0.062  0.104-  18 0.98
  91  0.052  0.438  0.290-  19 0.98
  92  0.552  0.562  0.290-  20 0.98
  93  0.964  0.074  0.159-  17 0.99
  94  0.464  0.926  0.159-  18 0.99
  95  0.055  0.574  0.345-  19 0.99
  96  0.555  0.426  0.345-  20 0.99
  97  0.982  0.460  0.173-  21 0.99
  98  0.482  0.540  0.173-  22 0.99
  99  0.976  0.553  0.111-  21 0.98
 100  0.476  0.447  0.111-  22 0.98
 101  0.345  0.387  0.134-  23 0.98
 102  0.845  0.613  0.134-  24 0.98
 103  0.878  0.713  0.086-  24 0.98
 104  0.378  0.287  0.086-  23 0.98
 105  0.969  0.213  0.273-  66 0.98
 106  0.469  0.787  0.273-  65 0.98
 107  0.140  0.348  0.244-  25 0.99
 108  0.640  0.652  0.244-  26 0.99
 109  0.168  0.508  0.277-  25 1.00
 110  0.668  0.492  0.277-  26 1.00
 111  0.185  0.385  0.109-  27 0.99
 112  0.685  0.615  0.109-  28 0.99
 113  0.179  0.464  0.173-  27 0.99
 114  0.679  0.536  0.173-  28 0.99
 115  0.082  0.578  0.195-  29 0.98
 116  0.582  0.422  0.195-  30 0.98
 117  0.269  0.301  0.189-  83 0.99
 118  0.769  0.699  0.189-  84 0.99
 119  0.388  0.438  0.279-  55 0.98
 120  0.888  0.562  0.279-  56 0.98
 121  0.385  0.574  0.224-  55 0.99
 122  0.885  0.426  0.224-  56 0.99
 123  0.073  0.960  0.360-  57 0.99
 124  0.573  0.040  0.360-  58 0.99
 125  0.367  0.960  0.210-  59 0.99
 126  0.867  0.040  0.210-  60 0.99
 127  0.458  0.460  0.396-  61 0.99
 128  0.958  0.540  0.396-  62 0.99
 129  0.067  0.053  0.298-  57 0.98
 130  0.567  0.947  0.298-  58 0.98
 131  0.373  0.053  0.272-  59 0.98
 132  0.873  0.947  0.272-  60 0.98
 133  0.464  0.553  0.458-  61 0.98
 134  0.964  0.447  0.458-  62 0.98
 135  0.004  0.887  0.249-  63 0.98
 136  0.504  0.113  0.249-  64 0.98
 137  0.436  0.887  0.321-  65 0.98
 138  0.936  0.113  0.321-  66 0.98
 139  0.095  0.387  0.435-  67 0.98
 140  0.595  0.613  0.435-  68 0.98
 141  0.471  0.213  0.297-  64 0.98
 142  0.971  0.787  0.297-  63 0.98
 143  0.209  0.848  0.139-  69 0.99
 144  0.709  0.152  0.139-  70 0.99
 145  0.231  0.848  0.431-  71 0.99
 146  0.731  0.152  0.431-  72 0.99
 147  0.300  0.348  0.325-  73 0.99
 148  0.800  0.652  0.325-  74 0.99
 149  0.181  0.008  0.106-  69 1.00
 150  0.681  0.992  0.106-  70 1.00
 151  0.259  0.008  0.463-  71 1.00
 152  0.759  0.992  0.463-  72 1.00
 153  0.272  0.508  0.293-  73 1.00
 154  0.772  0.492  0.293-  74 1.00
 155  0.276  0.885  0.295-  75 0.99
 156  0.776  0.115  0.295-  76 0.99
 157  0.163  0.885  0.274-  77 0.99
 158  0.663  0.115  0.274-  78 0.99
 159  0.254  0.385  0.460-  79 0.99
 160  0.754  0.615  0.460-  80 0.99
 161  0.270  0.964  0.360-  75 0.99
 162  0.770  0.036  0.360-  76 0.99
 163  0.170  0.964  0.209-  77 0.99
 164  0.670  0.036  0.209-  78 0.99
 165  0.261  0.464  0.396-  79 0.99
 166  0.761  0.536  0.396-  80 0.99
 167  0.173  0.078  0.381-  81 0.98
 168  0.673  0.922  0.381-  82 0.98
 169  0.266  0.078  0.188-  83 0.98
 170  0.766  0.922  0.188-  84 0.98
 171  0.357  0.578  0.374-  85 0.98
 172  0.857  0.422  0.374-  86 0.98
 173  0.080  0.801  0.193-  29 0.99
 174  0.580  0.199  0.193-  30 0.99
 175  0.360  0.801  0.376-  85 0.99
 176  0.860  0.199  0.376-  86 0.99
 177  0.171  0.301  0.380-  81 0.99
 178  0.671  0.699  0.380-  82 0.99
 179  0.479  0.938  0.466-  87 0.98
 180  0.979  0.062  0.466-  88 0.98
 181  0.476  0.074  0.410-  87 0.99
 182  0.976  0.926  0.410-  88 0.99
 183  0.562  0.713  0.483-  68 0.98
 184  0.062  0.287  0.483-  67 0.98
 185  0.424  0.250  0.191-  55 2.05  18 2.05  59 2.06  22 2.06  64 2.08  23 2.08
 186  0.924  0.750  0.191-  56 2.05  17 2.05  60 2.06  21 2.06  63 2.08  24 2.08
 187  0.129  0.689  0.098-  29 2.05  27 2.06  69 2.12
 188  0.629  0.311  0.098-  30 2.05  28 2.06  70 2.12
 189  0.220  0.189  0.285-  81 2.05  83 2.05  75 2.06  77 2.06  73 2.12  25 2.12
 190  0.720  0.811  0.285-  82 2.05  84 2.05  76 2.06  78 2.06  74 2.12  26 2.12
 191  0.515  0.750  0.378-  20 2.05  87 2.05  61 2.06  58 2.06  68 2.08  65 2.08
 192  0.015  0.250  0.378-  19 2.05  88 2.05  62 2.06  57 2.06  67 2.08  66 2.08
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.2104700000
 B/A-ratio  =     3.1898059350
 C/A-ratio  =     3.8278919405
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   7.2104700000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  23.0000000000)
 A3 = (  27.6009000000,   0.0000000000,   0.0000000000)


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

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_1h.


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

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    4577.3556

  direct lattice vectors                    reciprocal lattice vectors
    27.600900000  0.000000000  0.000000000     0.036230703  0.000000000  0.000000000
     0.000000000  7.210470000  0.000000000     0.000000000  0.138687215  0.000000000
     0.000000000  0.000000000 23.000000000     0.000000000  0.000000000  0.043478261

  length of vectors
    27.600900000  7.210470000 23.000000000     0.036230703  0.138687215  0.043478261

  position of ions in fractional coordinates (direct lattice)
     0.300083170  0.696539730  0.188849390
     0.800083170  0.303460270  0.188849390
     0.048870110  0.196539730  0.193834550
     0.548870110  0.803460270  0.193834550
     0.390992260  0.196539730  0.375366590
     0.890992260  0.803460270  0.375366590
     0.139779210  0.696539730  0.380351740
     0.639779210  0.303460270  0.380351740
     0.076715470  0.344313830  0.225328930
     0.576715470  0.655686170  0.225328930
     0.285463010  0.691007200  0.250652160
     0.785463010  0.308992800  0.250652160
     0.353106320  0.740536770  0.184362820
     0.853106320  0.259463230  0.184362820
     0.291251460  0.512866160  0.160586110
     0.791251460  0.487133840  0.160586110
     0.945589400  0.970299910  0.140775770
     0.445589400  0.029700090  0.140775770
     0.036498490  0.470299910  0.327292960
     0.536498490  0.529700090  0.327292960
     0.975353740  0.579506630  0.153068780
     0.475353740  0.420493370  0.153068780
     0.372750590  0.305574420  0.127833940
     0.872750590  0.694425580  0.127833940
     0.172964680  0.396806260  0.251631890
     0.672964680  0.603193740  0.251631890
     0.176730390  0.495917770  0.131590540
     0.676730390  0.504082230  0.131590540
     0.096975490  0.691372550  0.178554380
     0.596975490  0.308627450  0.178554380
     0.167624560  0.844313830  0.411846120
     0.667624560  0.155686170  0.411846120
     0.272237820  0.844313830  0.157355010
     0.772237820  0.155686170  0.157355010
     0.363146910  0.344313830  0.343872200
     0.863146910  0.655686170  0.343872200
     0.063490270  0.191007200  0.132031780
     0.563490270  0.808992800  0.132031780
     0.376372100  0.191007200  0.437169360
     0.876372100  0.808992800  0.437169360
     0.154399360  0.691007200  0.318548970
     0.654399360  0.308992800  0.318548970
     0.995846960  0.240536770  0.198321120
     0.495846960  0.759463230  0.198321120
     0.444015410  0.240536770  0.370880010
     0.944015410  0.759463230  0.370880010
     0.086756050  0.740536770  0.384838310
     0.586756050  0.259463230  0.384838310
     0.057701820  0.012866160  0.222097820
     0.557701820  0.987133840  0.222097820
     0.382160550  0.012866160  0.347103310
     0.882160550  0.987133840  0.347103310
     0.148610910  0.512866160  0.408615020
     0.648610910  0.487133840  0.408615020
     0.403363880  0.470299910  0.241908170
     0.903363880  0.529700090  0.241908170
     0.066262830  0.079506630  0.339585970
     0.566262830  0.920493370  0.339585970
     0.373599540  0.079506630  0.229615160
     0.873599540  0.920493370  0.229615160
     0.464508630  0.579506630  0.416132350
     0.964508630  0.420493370  0.416132350
     0.976202690  0.805574420  0.254850000
     0.476202690  0.194425580  0.254850000
     0.463659680  0.805574420  0.314351130
     0.963659680  0.194425580  0.314351130
     0.067111780  0.305574420  0.441367190
     0.567111780  0.694425580  0.441367190
     0.175988610  0.896806260  0.131052050
     0.675988610  0.103193740  0.131052050
     0.263873770  0.896806260  0.438149080
     0.763873770  0.103193740  0.438149080
     0.266897700  0.396806260  0.317569240
     0.766897700  0.603193740  0.317569240
     0.267639480  0.995917770  0.318107730
     0.767639480  0.004082230  0.318107730
     0.172222890  0.995917770  0.251093400
     0.672222890  0.004082230  0.251093400
     0.263131980  0.495917770  0.437610590
     0.763131980  0.504082230  0.437610590
     0.187884580  0.191372550  0.365071570
     0.687884580  0.808627450  0.365071570
     0.251977790  0.191372550  0.204129560
     0.751977790  0.808627450  0.204129560
     0.342886880  0.691372550  0.390646760
     0.842886880  0.308627450  0.390646760
     0.494272970  0.970299910  0.428425360
     0.994272970  0.029700090  0.428425360
     0.961174170  0.938482860  0.103658180
     0.461174170  0.061517140  0.103658180
     0.052083260  0.438482860  0.290175370
     0.552083260  0.561517140  0.290175370
     0.963718260  0.073791300  0.158934200
     0.463718260  0.926208700  0.158934200
     0.054627350  0.573791300  0.345451400
     0.554627350  0.426208700  0.345451400
     0.981697020  0.460273620  0.173060210
     0.481697020  0.539726380  0.173060210
     0.976358470  0.553050180  0.111072490
     0.476358470  0.446949820  0.111072490
     0.344790940  0.387203800  0.134054520
     0.844790940  0.612796200  0.134054520
     0.877753000  0.713111990  0.086008870
     0.377753000  0.286888010  0.086008870
     0.968662090  0.213111990  0.272526060
     0.468662090  0.786888010  0.272526060
     0.139890080  0.347959990  0.244057050
     0.639890080  0.652040010  0.244057050
     0.167622370  0.507895190  0.276669680
     0.667622370  0.492104810  0.276669680
     0.185471160  0.384830180  0.108781890
     0.685471160  0.615169820  0.108781890
     0.178955450  0.463522040  0.173193540
     0.678955450  0.536477960  0.173193540
     0.082455570  0.578290870  0.194822840
     0.582455570  0.421709130  0.194822840
     0.269061200  0.301495220  0.189211560
     0.769061200  0.698504780  0.189211560
     0.387779110  0.438482860  0.279025760
     0.887779110  0.561517140  0.279025760
     0.385235030  0.573791300  0.223749730
     0.885235030  0.426208700  0.223749730
     0.072606110  0.960273620  0.359577410
     0.572606110  0.039726380  0.359577410
     0.367256260  0.960273620  0.209623730
     0.867256260  0.039726380  0.209623730
     0.458165350  0.460273620  0.396140920
     0.958165350  0.539726380  0.396140920
     0.067267570  0.053050180  0.297589690
     0.567267570  0.946949820  0.297589690
     0.372594810  0.053050180  0.271611450
     0.872594810  0.946949820  0.271611450
     0.463503900  0.553050180  0.458128640
     0.963503900  0.446949820  0.458128640
     0.004162340  0.887203800  0.248629410
     0.504162340  0.112796200  0.248629410
     0.435700030  0.887203800  0.320571720
     0.935700030  0.112796200  0.320571720
     0.095071430  0.387203800  0.435146610
     0.595071430  0.612796200  0.435146610
     0.471200280  0.213111990  0.296675070
     0.971200280  0.786888010  0.296675070
     0.209063200  0.847959990  0.138626890
     0.709063200  0.152040010  0.138626890
     0.230799170  0.847959990  0.430574240
     0.730799170  0.152040010  0.430574240
     0.299972300  0.347959990  0.325144090
     0.799972300  0.652040010  0.325144090
     0.181330910  0.007895190  0.106014260
     0.681330910  0.992104810  0.106014260
     0.258531470  0.007895190  0.463186870
     0.758531470  0.992104810  0.463186870
     0.272240000  0.507895190  0.292531460
     0.772240000  0.492104810  0.292531460
     0.276380250  0.884830180  0.295299080
     0.776380250  0.115169820  0.295299080
     0.163482130  0.884830180  0.273902050
     0.663482130  0.115169820  0.273902050
     0.254391220  0.384830180  0.460419240
     0.754391220  0.615169820  0.460419240
     0.269864540  0.963522040  0.359710730
     0.769864540  0.036477960  0.359710730
     0.169997830  0.963522040  0.209490400
     0.669997830  0.036477960  0.209490400
     0.260906920  0.463522040  0.396007600
     0.760906920  0.536477960  0.396007600
     0.173364660  0.078290870  0.381340030
     0.673364660  0.921709130  0.381340030
     0.266497710  0.078290870  0.187861100
     0.766497710  0.921709130  0.187861100
     0.357406800  0.578290870  0.374378290
     0.857406800  0.421709130  0.374378290
     0.079892090  0.801495220  0.193472370
     0.579892090  0.198504780  0.193472370
     0.359970290  0.801495220  0.375728760
     0.859970290  0.198504780  0.375728760
     0.170801180  0.301495220  0.379989570
     0.670801180  0.698504780  0.379989570
     0.478688200  0.938482860  0.465542950
     0.978688200  0.061517140  0.465542950
     0.476144120  0.073791300  0.410266930
     0.976144120  0.926208700  0.410266930
     0.562109370  0.713111990  0.483192260
     0.062109370  0.286888010  0.483192260
     0.424476640  0.250000000  0.191341970
     0.924476640  0.750000000  0.191341970
     0.129022100  0.688743170  0.098083370
     0.629022100  0.311256830  0.098083370
     0.219931190  0.188743170  0.284600570
     0.719931190  0.811256830  0.284600570
     0.515385730  0.750000000  0.377859160
     0.015385730  0.250000000  0.377859160

  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.
 Grid dimensions read from file:
 generate k-points for:    1    3    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.036230703  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.046229072  0.000000000     0.000000000  0.333333333  0.000000000
     0.000000000  0.000000000  0.043478261     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.036230703  0.046229072  0.043478261

  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
  0.000000  0.333333  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.046229  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=    448
   number of dos      NEDOS =    301   number of ions     NIONS =    192
   non local maximal  LDIM  =      5   non local SUM 2l+1 LMDIM =     13
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  31378
   dimension x,y,z NGX =   250 NGY =   64 NGZ =  210
   dimension x,y,z NGXF=   500 NGYF=  128 NGZF=  420
   support grid    NGXF=   500 NGYF=  128 NGZF=  420
   ions per type =               8  80  96   8
   NGX,Y,Z   is equivalent  to a cutoff of  15.06, 14.76, 15.18 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  30.12, 29.51, 30.36 a.u.

 SYSTEM =  M6_101_0.02_D2_accurate_750_131_e5      
 POSCAR =  M6_101_0.02_D2_accurate_750_131_e5      

 Startparameter for this run:
   NWRITE =      1    write-flag & timer
   PREC   = accura    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  =  750.0 eV  55.12 Ry    7.42 a.u.  61.63 16.10 51.36*2*pi/ulx,y,z
   ENINI  =  750.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      1    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =    800    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    800    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.174E-25a.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 =  32.07 16.00  1.00 24.30
  Ionic Valenz
   ZVAL   =   6.00  6.00  1.00  2.00
  Atomic Wigner-Seitz radii
   RWIGS  =   1.02  0.73  0.32  1.36
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     640.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   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     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.56E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      23.84       160.88
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.849695  1.605691  9.823165  0.721982
  Thomas-Fermi vector in A             =   1.965556
 
 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     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     1    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

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



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          128
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      750.00
  volume of cell :     4577.36
      direct lattice vectors                 reciprocal lattice vectors
    27.600900000  0.000000000  0.000000000     0.036230703  0.000000000  0.000000000
     0.000000000  7.210470000  0.000000000     0.000000000  0.138687215  0.000000000
     0.000000000  0.000000000 23.000000000     0.000000000  0.000000000  0.043478261

  length of vectors
    27.600900000  7.210470000 23.000000000     0.036230703  0.138687215  0.043478261


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.333
   0.00000000  0.04622907  0.00000000       0.667
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.333
   0.00000000  0.33333333  0.00000000       0.667
 
 position of ions in fractional coordinates (direct lattice) 
   0.30008317  0.69653973  0.18884939
   0.80008317  0.30346027  0.18884939
   0.04887011  0.19653973  0.19383455
   0.54887011  0.80346027  0.19383455
   0.39099226  0.19653973  0.37536659
   0.89099226  0.80346027  0.37536659
   0.13977921  0.69653973  0.38035174
   0.63977921  0.30346027  0.38035174
   0.07671547  0.34431383  0.22532893
   0.57671547  0.65568617  0.22532893
   0.28546301  0.69100720  0.25065216
   0.78546301  0.30899280  0.25065216
   0.35310632  0.74053677  0.18436282
   0.85310632  0.25946323  0.18436282
   0.29125146  0.51286616  0.16058611
   0.79125146  0.48713384  0.16058611
   0.94558940  0.97029991  0.14077577
   0.44558940  0.02970009  0.14077577
   0.03649849  0.47029991  0.32729296
   0.53649849  0.52970009  0.32729296
   0.97535374  0.57950663  0.15306878
   0.47535374  0.42049337  0.15306878
   0.37275059  0.30557442  0.12783394
   0.87275059  0.69442558  0.12783394
   0.17296468  0.39680626  0.25163189
   0.67296468  0.60319374  0.25163189
   0.17673039  0.49591777  0.13159054
   0.67673039  0.50408223  0.13159054
   0.09697549  0.69137255  0.17855438
   0.59697549  0.30862745  0.17855438
   0.16762456  0.84431383  0.41184612
   0.66762456  0.15568617  0.41184612
   0.27223782  0.84431383  0.15735501
   0.77223782  0.15568617  0.15735501
   0.36314691  0.34431383  0.34387220
   0.86314691  0.65568617  0.34387220
   0.06349027  0.19100720  0.13203178
   0.56349027  0.80899280  0.13203178
   0.37637210  0.19100720  0.43716936
   0.87637210  0.80899280  0.43716936
   0.15439936  0.69100720  0.31854897
   0.65439936  0.30899280  0.31854897
   0.99584696  0.24053677  0.19832112
   0.49584696  0.75946323  0.19832112
   0.44401541  0.24053677  0.37088001
   0.94401541  0.75946323  0.37088001
   0.08675605  0.74053677  0.38483831
   0.58675605  0.25946323  0.38483831
   0.05770182  0.01286616  0.22209782
   0.55770182  0.98713384  0.22209782
   0.38216055  0.01286616  0.34710331
   0.88216055  0.98713384  0.34710331
   0.14861091  0.51286616  0.40861502
   0.64861091  0.48713384  0.40861502
   0.40336388  0.47029991  0.24190817
   0.90336388  0.52970009  0.24190817
   0.06626283  0.07950663  0.33958597
   0.56626283  0.92049337  0.33958597
   0.37359954  0.07950663  0.22961516
   0.87359954  0.92049337  0.22961516
   0.46450863  0.57950663  0.41613235
   0.96450863  0.42049337  0.41613235
   0.97620269  0.80557442  0.25485000
   0.47620269  0.19442558  0.25485000
   0.46365968  0.80557442  0.31435113
   0.96365968  0.19442558  0.31435113
   0.06711178  0.30557442  0.44136719
   0.56711178  0.69442558  0.44136719
   0.17598861  0.89680626  0.13105205
   0.67598861  0.10319374  0.13105205
   0.26387377  0.89680626  0.43814908
   0.76387377  0.10319374  0.43814908
   0.26689770  0.39680626  0.31756924
   0.76689770  0.60319374  0.31756924
   0.26763948  0.99591777  0.31810773
   0.76763948  0.00408223  0.31810773
   0.17222289  0.99591777  0.25109340
   0.67222289  0.00408223  0.25109340
   0.26313198  0.49591777  0.43761059
   0.76313198  0.50408223  0.43761059
   0.18788458  0.19137255  0.36507157
   0.68788458  0.80862745  0.36507157
   0.25197779  0.19137255  0.20412956
   0.75197779  0.80862745  0.20412956
   0.34288688  0.69137255  0.39064676
   0.84288688  0.30862745  0.39064676
   0.49427297  0.97029991  0.42842536
   0.99427297  0.02970009  0.42842536
   0.96117417  0.93848286  0.10365818
   0.46117417  0.06151714  0.10365818
   0.05208326  0.43848286  0.29017537
   0.55208326  0.56151714  0.29017537
   0.96371826  0.07379130  0.15893420
   0.46371826  0.92620870  0.15893420
   0.05462735  0.57379130  0.34545140
   0.55462735  0.42620870  0.34545140
   0.98169702  0.46027362  0.17306021
   0.48169702  0.53972638  0.17306021
   0.97635847  0.55305018  0.11107249
   0.47635847  0.44694982  0.11107249
   0.34479094  0.38720380  0.13405452
   0.84479094  0.61279620  0.13405452
   0.87775300  0.71311199  0.08600887
   0.37775300  0.28688801  0.08600887
   0.96866209  0.21311199  0.27252606
   0.46866209  0.78688801  0.27252606
   0.13989008  0.34795999  0.24405705
   0.63989008  0.65204001  0.24405705
   0.16762237  0.50789519  0.27666968
   0.66762237  0.49210481  0.27666968
   0.18547116  0.38483018  0.10878189
   0.68547116  0.61516982  0.10878189
   0.17895545  0.46352204  0.17319354
   0.67895545  0.53647796  0.17319354
   0.08245557  0.57829087  0.19482284
   0.58245557  0.42170913  0.19482284
   0.26906120  0.30149522  0.18921156
   0.76906120  0.69850478  0.18921156
   0.38777911  0.43848286  0.27902576
   0.88777911  0.56151714  0.27902576
   0.38523503  0.57379130  0.22374973
   0.88523503  0.42620870  0.22374973
   0.07260611  0.96027362  0.35957741
   0.57260611  0.03972638  0.35957741
   0.36725626  0.96027362  0.20962373
   0.86725626  0.03972638  0.20962373
   0.45816535  0.46027362  0.39614092
   0.95816535  0.53972638  0.39614092
   0.06726757  0.05305018  0.29758969
   0.56726757  0.94694982  0.29758969
   0.37259481  0.05305018  0.27161145
   0.87259481  0.94694982  0.27161145
   0.46350390  0.55305018  0.45812864
   0.96350390  0.44694982  0.45812864
   0.00416234  0.88720380  0.24862941
   0.50416234  0.11279620  0.24862941
   0.43570003  0.88720380  0.32057172
   0.93570003  0.11279620  0.32057172
   0.09507143  0.38720380  0.43514661
   0.59507143  0.61279620  0.43514661
   0.47120028  0.21311199  0.29667507
   0.97120028  0.78688801  0.29667507
   0.20906320  0.84795999  0.13862689
   0.70906320  0.15204001  0.13862689
   0.23079917  0.84795999  0.43057424
   0.73079917  0.15204001  0.43057424
   0.29997230  0.34795999  0.32514409
   0.79997230  0.65204001  0.32514409
   0.18133091  0.00789519  0.10601426
   0.68133091  0.99210481  0.10601426
   0.25853147  0.00789519  0.46318687
   0.75853147  0.99210481  0.46318687
   0.27224000  0.50789519  0.29253146
   0.77224000  0.49210481  0.29253146
   0.27638025  0.88483018  0.29529908
   0.77638025  0.11516982  0.29529908
   0.16348213  0.88483018  0.27390205
   0.66348213  0.11516982  0.27390205
   0.25439122  0.38483018  0.46041924
   0.75439122  0.61516982  0.46041924
   0.26986454  0.96352204  0.35971073
   0.76986454  0.03647796  0.35971073
   0.16999783  0.96352204  0.20949040
   0.66999783  0.03647796  0.20949040
   0.26090692  0.46352204  0.39600760
   0.76090692  0.53647796  0.39600760
   0.17336466  0.07829087  0.38134003
   0.67336466  0.92170913  0.38134003
   0.26649771  0.07829087  0.18786110
   0.76649771  0.92170913  0.18786110
   0.35740680  0.57829087  0.37437829
   0.85740680  0.42170913  0.37437829
   0.07989209  0.80149522  0.19347237
   0.57989209  0.19850478  0.19347237
   0.35997029  0.80149522  0.37572876
   0.85997029  0.19850478  0.37572876
   0.17080118  0.30149522  0.37998957
   0.67080118  0.69850478  0.37998957
   0.47868820  0.93848286  0.46554295
   0.97868820  0.06151714  0.46554295
   0.47614412  0.07379130  0.41026693
   0.97614412  0.92620870  0.41026693
   0.56210937  0.71311199  0.48319226
   0.06210937  0.28688801  0.48319226
   0.42447664  0.25000000  0.19134197
   0.92447664  0.75000000  0.19134197
   0.12902210  0.68874317  0.09808337
   0.62902210  0.31125683  0.09808337
   0.21993119  0.18874317  0.28460057
   0.71993119  0.81125683  0.28460057
   0.51538573  0.75000000  0.37785916
   0.01538573  0.25000000  0.37785916
 
 position of ions in cartesian coordinates  (Angst):
   8.28256557  5.02237883  4.34353597
  22.08301557  2.18809117  4.34353597
   1.34885902  1.41714383  4.45819465
  15.14930902  5.79332617  4.45819465
  10.79173827  1.41714383  8.63343157
  24.59218827  5.79332617  8.63343157
   3.85803200  5.02237883  8.74809002
  17.65848200  2.18809117  8.74809002
   2.11741602  2.48266454  5.18256539
  15.91786602  4.72780546  5.18256539
   7.87903599  4.98248669  5.76499968
  21.67948599  2.22798331  5.76499968
   9.74605223  5.33961816  4.24034486
  23.54650223  1.87085184  4.24034486
   8.03880242  3.69800606  3.69348053
  21.83925242  3.51246394  3.69348053
  26.09911847  6.99631839  3.23784271
  12.29866847  0.21415161  3.23784271
   1.00739117  3.39108339  7.52773808
  14.80784117  3.81938661  7.52773808
  26.92064104  4.17851517  3.52058194
  13.12019104  3.03195483  3.52058194
  10.28825176  2.20333519  2.94018062
  24.08870176  5.00713481  2.94018062
   4.77398084  2.86115963  5.78753347
  18.57443084  4.34931037  5.78753347
   4.87791782  3.57580020  3.02658242
  18.67836782  3.63466980  3.02658242
   2.67661080  4.98512103  4.10675074
  16.47706080  2.22534897  4.10675074
   4.62658872  6.08789954  9.47246076
  18.42703872  1.12257046  9.47246076
   7.51400885  6.08789954  3.61916523
  21.31445885  1.12257046  3.61916523
  10.02318155  2.48266454  7.90906060
  23.82363155  4.72780546  7.90906060
   1.75238859  1.37725169  3.03673094
  15.55283859  5.83321831  3.03673094
  10.38820869  1.37725169 10.05489528
  24.18865869  5.83321831 10.05489528
   4.26156130  4.98248669  7.32662631
  18.06201130  2.22798331  7.32662631
  27.48627236  1.73438316  4.56138576
  13.68582236  5.47608684  4.56138576
  12.25522493  1.73438316  8.53024023
  26.05567493  5.47608684  8.53024023
   2.39454506  5.33961816  8.85128113
  16.19499506  1.87085184  8.85128113
   1.59262216  0.09277106  5.10824986
  15.39307216  7.11769894  5.10824986
  10.54797512  0.09277106  7.98337613
  24.34842512  7.11769894  7.98337613
   4.10179487  3.69800606  9.39814546
  17.90224487  3.51246394  9.39814546
  11.13320612  3.39108339  5.56388791
  24.93365612  3.81938661  5.56388791
   1.82891374  0.57328017  7.81047731
  15.62936374  6.63718983  7.81047731
  10.31168354  0.57328017  5.28114868
  24.11213354  6.63718983  5.28114868
  12.82085625  4.17851517  9.57104405
  26.62130625  3.03195483  9.57104405
  26.94407283  5.80857019  5.86155000
  13.14362283  1.40189981  5.86155000
  12.79742446  5.80857019  7.23007599
  26.59787446  1.40189981  7.23007599
   1.85234553  2.20333519 10.15144537
  15.65279553  5.00713481 10.15144537
   4.85744403  6.46639463  3.01419715
  18.65789403  0.74407537  3.01419715
   7.28315354  6.46639463 10.07742884
  21.08360354  0.74407537 10.07742884
   7.36661673  2.86115963  7.30409252
  21.16706673  4.34931037  7.30409252
   7.38709052  7.18103520  7.31647779
  21.18754052  0.02943480  7.31647779
   4.75350676  7.18103520  5.77514820
  18.55395676  0.02943480  5.77514820
   7.26267947  3.57580020 10.06504357
  21.06312947  3.63466980 10.06504357
   5.18578350  1.37988603  8.39664611
  18.98623350  5.83058397  8.39664611
   6.95481378  1.37988603  4.69497988
  20.75526378  5.83058397  4.69497988
   9.46398649  4.98512103  8.98487548
  23.26443649  2.22534897  8.98487548
  13.64237882  6.99631839  9.85378328
  27.44282882  0.21415161  9.85378328
  26.52927215  6.76690251  2.38413814
  12.72882215  0.44356749  2.38413814
   1.43754485  3.16166751  6.67403351
  15.23799485  4.04880249  6.67403351
  26.59949132  0.53206995  3.65548660
  12.79904132  6.67840005  3.65548660
   1.50776402  4.13730495  7.94538220
  15.30821402  3.07316505  7.94538220
  27.09572128  3.31878913  3.98038483
  13.29527128  3.89168087  3.98038483
  26.94837249  3.98775173  2.55466727
  13.14792249  3.22271827  2.55466727
   9.51654026  2.79192138  3.08325396
  23.31699026  4.41854862  3.08325396
  24.22677278  5.14187261  1.97820401
  10.42632278  2.06859739  1.97820401
  26.73594548  1.53663761  6.26809938
  12.93549548  5.67383239  6.26809938
   3.86109211  2.50895507  5.61331215
  17.66154211  4.70151493  5.61331215
   4.62652827  3.66216303  6.36340264
  18.42697827  3.54830697  6.36340264
   5.11917094  2.77480647  2.50198347
  18.91962094  4.43566353  2.50198347
   4.93933148  3.34221176  3.98345142
  18.73978148  3.86825824  3.98345142
   2.27584794  4.16974897  4.48092532
  16.07629794  3.04072103  4.48092532
   7.42633128  2.17392224  4.35186588
  21.22678128  5.03654776  4.35186588
  10.70305244  3.16166751  6.41759248
  24.50350244  4.04880249  6.41759248
  10.63283354  4.13730495  5.14624379
  24.43328354  3.07316505  5.14624379
   2.00399398  6.92402413  8.27028043
  15.80444398  0.28644587  8.27028043
  10.13660331  6.92402413  4.82134579
  23.93705331  0.28644587  4.82134579
  12.64577601  3.31878913  9.11124116
  26.44622601  3.89168087  9.11124116
   1.85664547  0.38251673  6.84456287
  15.65709547  6.82795327  6.84456287
  10.28395209  0.38251673  6.24706335
  24.08440209  6.82795327  6.24706335
  12.79312479  3.98775173 10.53695872
  26.59357479  3.22271827 10.53695872
   0.11488433  6.39715638  5.71847643
  13.91533433  0.81331362  5.71847643
  12.02571296  6.39715638  7.37314956
  25.82616296  0.81331362  7.37314956
   2.62405703  2.79192138 10.00837203
  16.42450703  4.41854862 10.00837203
  13.00555181  1.53663761  6.82352661
  26.80600181  5.67383239  6.82352661
   5.77033248  6.11419007  3.18841847
  19.57078248  1.09627993  3.18841847
   6.37026481  6.11419007  9.90320752
  20.17071481  1.09627993  9.90320752
   8.27950546  2.50895507  7.47831407
  22.07995546  4.70151493  7.47831407
   5.00489631  0.05692803  2.43832798
  18.80534631  7.15354197  2.43832798
   7.13570125  0.05692803 10.65329801
  20.93615125  7.15354197 10.65329801
   7.51406902  3.66216303  6.72822358
  21.31451902  3.54830697  6.72822358
   7.62834364  6.38004147  6.79187884
  21.42879364  0.83042853  6.79187884
   4.51225392  6.38004147  6.29974715
  18.31270392  0.83042853  6.29974715
   7.02142662  2.77480647 10.58964252
  20.82187662  4.43566353 10.58964252
   7.44850418  6.94744676  8.27334679
  21.24895418  0.26302324  8.27334679
   4.69209311  6.94744676  4.81827920
  18.49254311  0.26302324  4.81827920
   7.20126581  3.34221176  9.10817480
  21.00171581  3.86825824  9.10817480
   4.78502064  0.56451397  8.77082069
  18.58547064  6.64595603  8.77082069
   7.35557664  0.56451397  4.32080530
  21.15602664  6.64595603  4.32080530
   9.86474935  4.16974897  8.61070067
  23.66519935  3.04072103  8.61070067
   2.20509359  5.77915724  4.44986451
  16.00554359  1.43131276  4.44986451
   9.93550398  5.77915724  8.64176148
  23.73595398  1.43131276  8.64176148
   4.71426629  2.17392224  8.73976011
  18.51471629  5.03654776  8.73976011
  13.21222514  6.76690251 10.70748785
  27.01267514  0.44356749 10.70748785
  13.14200624  0.53206995  9.43613939
  26.94245624  6.67840005  9.43613939
  15.51472451  5.14187261 11.11342198
   1.71427451  2.06859739 11.11342198
  11.71593729  1.80261750  4.40086531
  25.51638729  5.40785250  4.40086531
   3.56112608  4.96616196  2.25591751
  17.36157608  2.24430804  2.25591751
   6.07029878  1.36092696  6.54581311
  19.87074878  5.84954304  6.54581311
  14.22511000  5.40785250  8.69076068
   0.42466000  1.80261750  8.69076068
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  213421
 k-point   2 :   0.0000 0.3333 0.0000  plane waves:  213592

 maximum and minimum number of plane-waves per node :    213592   213421

 maximum number of plane-waves:    213592
 maximum index in each direction: 
   IXMAX=   61   IYMAX=   16   IZMAX=   51
   IXMIN=  -61   IYMIN=  -16   IZMIN=  -51

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 NGX is ok and might be reduce to   250
 WARNING: aliasing errors must be expected set NGY to    70 to avoid them
 NGZ is ok and might be reduce to   210

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


 total amount of memory used by VASP MPI-rank0  1200901. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     833894. kBytes
   fftplans  :      42354. kBytes
   grid      :     196816. kBytes
   one-center:       1557. kBytes
   wavefun   :      96280. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX =123   NGY = 33   NGZ =103
  (NGX  =500   NGY  =128   NGZ  =420)
  gives a total of 418077 points

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


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


 Maximum index for augmentation-charges         1168 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.107
 Maximum number of real-space cells 2x 6x 2
 Maximum number of reciprocal cells 4x 1x 4



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


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

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6792847E+04  (-0.3122278E+05)
 number of electron     640.0000000 magnetization 
 augmentation part      640.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -156242.31719906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2181.33955010
  PAW double counting   =     30191.15140317   -29895.47280313
  entropy T*S    EENTRO =        -0.04329230
  eigenvalues    EBANDS =     -2043.01174129
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      6792.84690939 eV

  energy without entropy =     6792.89020169  energy(sigma->0) =     6792.86855554


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




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


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

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.6615209E+04  (-0.6255490E+04)
 number of electron     640.0000000 magnetization 
 augmentation part      640.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -156242.31719906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2181.33955010
  PAW double counting   =     30191.15140317   -29895.47280313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8658.26445941
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       177.63748358 eV

  energy without entropy =      177.63748358  energy(sigma->0) =      177.63748358


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




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


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

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) :-0.1262208E+04  (-0.1256095E+04)
 number of electron     640.0000000 magnetization 
 augmentation part      640.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -156242.31719906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2181.33955010
  PAW double counting   =     30191.15140317   -29895.47280313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9920.47252444
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1084.57058145 eV

  energy without entropy =    -1084.57058145  energy(sigma->0) =    -1084.57058145


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




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


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

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.3220108E+02  (-0.3207340E+02)
 number of electron     640.0000000 magnetization 
 augmentation part      640.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -156242.31719906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2181.33955010
  PAW double counting   =     30191.15140317   -29895.47280313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9952.67360568
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1116.77166269 eV

  energy without entropy =    -1116.77166269  energy(sigma->0) =    -1116.77166269


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




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


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

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.7407760E+00  (-0.7390123E+00)
 number of electron     639.9999994 magnetization 
 augmentation part       59.5419509 magnetization 

 Broyden mixing:
  rms(total) = 0.12972E+02    rms(broyden)= 0.12972E+02
  rms(prec ) = 0.13135E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -156242.31719906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2181.33955010
  PAW double counting   =     30191.15140317   -29895.47280313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9953.41438165
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.51243867 eV

  energy without entropy =    -1117.51243867  energy(sigma->0) =    -1117.51243867


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




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


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

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) : 0.1175474E+03  (-0.4422860E+02)
 number of electron     639.9999993 magnetization 
 augmentation part       49.1941732 magnetization 

 Broyden mixing:
  rms(total) = 0.67100E+01    rms(broyden)= 0.67099E+01
  rms(prec ) = 0.67376E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5005
  1.5005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -157767.55152519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2270.11638750
  PAW double counting   =     44803.49623533   -44533.23004946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8373.99709366
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -999.96505357 eV

  energy without entropy =     -999.96505357  energy(sigma->0) =     -999.96505357


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




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


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

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) : 0.4767102E+01  (-0.2783412E+01)
 number of electron     639.9999993 magnetization 
 augmentation part       48.4983334 magnetization 

 Broyden mixing:
  rms(total) = 0.21476E+01    rms(broyden)= 0.21476E+01
  rms(prec ) = 0.21770E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5337
  1.0877  1.9798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158242.91128858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2288.01917115
  PAW double counting   =     62111.46872610   -61838.09409113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7914.88146088
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -995.19795143 eV

  energy without entropy =     -995.19795143  energy(sigma->0) =     -995.19795143


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




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


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

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) : 0.9638271E+00  (-0.3194865E+00)
 number of electron     639.9999992 magnetization 
 augmentation part       48.1730716 magnetization 

 Broyden mixing:
  rms(total) = 0.20148E+01    rms(broyden)= 0.20147E+01
  rms(prec ) = 0.22230E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0817
  1.9870  1.0952  0.1629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158475.99352779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2292.73501938
  PAW double counting   =     69025.34407508   -68750.64025783
  entropy T*S    EENTRO =        -0.00599404
  eigenvalues    EBANDS =     -7686.87443100
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -994.23412428 eV

  energy without entropy =     -994.22813024  energy(sigma->0) =     -994.23112726


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




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


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

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) : 0.9873151E+00  (-0.1499565E+00)
 number of electron     639.9999994 magnetization 
 augmentation part       48.7076268 magnetization 

 Broyden mixing:
  rms(total) = 0.78623E+00    rms(broyden)= 0.78598E+00
  rms(prec ) = 0.84175E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0047
  2.0396  1.1259  0.7206  0.1328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158461.13817484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2292.34467772
  PAW double counting   =     69074.60475280   -68799.82786091
  entropy T*S    EENTRO =        -0.08203567
  eigenvalues    EBANDS =     -7700.34916019
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -993.24680919 eV

  energy without entropy =     -993.16477352  energy(sigma->0) =     -993.20579135


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




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


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

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.4777313E+00  (-0.1220633E+01)
 number of electron     639.9999994 magnetization 
 augmentation part       48.9936947 magnetization 

 Broyden mixing:
  rms(total) = 0.48207E+00    rms(broyden)= 0.48195E+00
  rms(prec ) = 0.55277E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9694
  2.1249  1.1819  1.0400  0.3567  0.1437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158492.39648670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2292.83509246
  PAW double counting   =     69421.61028037   -69146.96153983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7670.01287871
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -993.72454050 eV

  energy without entropy =     -993.72454050  energy(sigma->0) =     -993.72454050


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




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


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

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) : 0.5964941E+00  (-0.5855110E-01)
 number of electron     639.9999994 magnetization 
 augmentation part       48.8751023 magnetization 

 Broyden mixing:
  rms(total) = 0.35468E+00    rms(broyden)= 0.35467E+00
  rms(prec ) = 0.42363E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0397
  2.2442  1.5653  0.8998  0.8886  0.4978  0.1423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158570.58381460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2294.66332964
  PAW double counting   =     69811.66571305   -69537.43454018
  entropy T*S    EENTRO =        -0.00645642
  eigenvalues    EBANDS =     -7592.63326977
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -993.12804637 eV

  energy without entropy =     -993.12158995  energy(sigma->0) =     -993.12481816


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




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


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

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) : 0.1540429E+00  (-0.4665647E-01)
 number of electron     639.9999992 magnetization 
 augmentation part       48.1660045 magnetization 

 Broyden mixing:
  rms(total) = 0.10999E+01    rms(broyden)= 0.10998E+01
  rms(prec ) = 0.12800E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8943
  2.2481  1.5643  0.9342  0.8575  0.4982  0.1423  0.0156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158653.21123580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2295.75936289
  PAW double counting   =     69916.60920160   -69642.53837540
  entropy T*S    EENTRO =        -0.10421953
  eigenvalues    EBANDS =     -7510.68972918
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.97400350 eV

  energy without entropy =     -992.86978398  energy(sigma->0) =     -992.92189374


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




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


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

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1105106E-01  (-0.7782178E-02)
 number of electron     639.9999992 magnetization 
 augmentation part       48.1821267 magnetization 

 Broyden mixing:
  rms(total) = 0.10800E+01    rms(broyden)= 0.10800E+01
  rms(prec ) = 0.12565E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7878
  2.2341  1.5849  0.9028  0.9028  0.4926  0.1423  0.0214  0.0214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158653.07122170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2295.76159475
  PAW double counting   =     69916.10421487   -69642.03261469
  entropy T*S    EENTRO =        -0.10651833
  eigenvalues    EBANDS =     -7510.81939924
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.96295244 eV

  energy without entropy =     -992.85643410  energy(sigma->0) =     -992.90969327


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




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


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

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) : 0.6828515E-02  (-0.1785602E-03)
 number of electron     639.9999992 magnetization 
 augmentation part       48.1804399 magnetization 

 Broyden mixing:
  rms(total) = 0.10687E+01    rms(broyden)= 0.10687E+01
  rms(prec ) = 0.12452E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7517
  2.1939  1.6546  0.9168  0.9168  0.4786  0.1423  0.2082  0.2082  0.0456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158653.68398779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2295.76251251
  PAW double counting   =     69887.94511249   -69613.88908033
  entropy T*S    EENTRO =        -0.10777475
  eigenvalues    EBANDS =     -7510.18389796
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.95612392 eV

  energy without entropy =     -992.84834917  energy(sigma->0) =     -992.90223655


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




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


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

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) : 0.1662601E+00  (-0.2415873E-01)
 number of electron     639.9999992 magnetization 
 augmentation part       48.4966019 magnetization 

 Broyden mixing:
  rms(total) = 0.66377E+00    rms(broyden)= 0.66375E+00
  rms(prec ) = 0.73642E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7469
  1.9569  1.9569  0.8861  0.8861  0.6276  0.3601  0.3601  0.1424  0.2442  0.0482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158656.97832590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2295.63803450
  PAW double counting   =     69691.60391662   -69417.63763818
  entropy T*S    EENTRO =        -0.09618093
  eigenvalues    EBANDS =     -7506.52066190
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.78986387 eV

  energy without entropy =     -992.69368294  energy(sigma->0) =     -992.74177340


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




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


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

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.3483221E-01  (-0.2026009E-01)
 number of electron     639.9999993 magnetization 
 augmentation part       48.6982434 magnetization 

 Broyden mixing:
  rms(total) = 0.39674E+00    rms(broyden)= 0.39671E+00
  rms(prec ) = 0.42675E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.0472  1.6000  1.2190  1.2190  0.9681  0.5108  0.5108  0.1424  0.2563  0.2563
  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158677.22789672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2295.58770887
  PAW double counting   =     69339.61478556   -69065.85442852
  entropy T*S    EENTRO =        -0.06860521
  eigenvalues    EBANDS =     -7486.00758756
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.75503165 eV

  energy without entropy =     -992.68642645  energy(sigma->0) =     -992.72072905


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




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


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

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) : 0.9646009E-01  (-0.7292104E-02)
 number of electron     639.9999993 magnetization 
 augmentation part       48.6752992 magnetization 

 Broyden mixing:
  rms(total) = 0.38588E+00    rms(broyden)= 0.38587E+00
  rms(prec ) = 0.41032E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8933
  2.1993  1.9501  1.9501  1.2313  0.9456  0.7611  0.5161  0.4387  0.1424  0.2683
  0.2683  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158706.00118082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2295.77234805
  PAW double counting   =     69234.19118281   -68960.55679319
  entropy T*S    EENTRO =        -0.07211880
  eigenvalues    EBANDS =     -7457.19300152
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.65857156 eV

  energy without entropy =     -992.58645276  energy(sigma->0) =     -992.62251216


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




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


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

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) :-0.5530547E-01  (-0.8622282E-01)
 number of electron     639.9999993 magnetization 
 augmentation part       48.3499026 magnetization 

 Broyden mixing:
  rms(total) = 0.91448E+00    rms(broyden)= 0.91442E+00
  rms(prec ) = 0.10296E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8280
  2.1748  1.8132  1.8132  1.2706  0.9700  0.9700  0.4273  0.4273  0.2689  0.2689
  0.1424  0.1693  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158747.16433206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.00539300
  PAW double counting   =     69151.01486954   -68877.49364417
  entropy T*S    EENTRO =        -0.12495913
  eigenvalues    EBANDS =     -7416.15219612
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.71387704 eV

  energy without entropy =     -992.58891790  energy(sigma->0) =     -992.65139747


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




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


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

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.1087132E+00  (-0.6077641E-02)
 number of electron     639.9999993 magnetization 
 augmentation part       48.6190979 magnetization 

 Broyden mixing:
  rms(total) = 0.27448E+00    rms(broyden)= 0.27442E+00
  rms(prec ) = 0.28437E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.2738  1.8134  1.8134  1.2795  0.8666  0.8666  0.5103  0.4073  0.1424  0.2645
  0.2645  0.2722  0.2722  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158746.93720428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2295.99989592
  PAW double counting   =     69188.43646418   -68914.88268260
  entropy T*S    EENTRO =        -0.09230735
  eigenvalues    EBANDS =     -7416.33032158
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.60516379 eV

  energy without entropy =     -992.51285645  energy(sigma->0) =     -992.55901012


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




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


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

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.5531367E-02  (-0.1682257E-02)
 number of electron     639.9999993 magnetization 
 augmentation part       48.5707221 magnetization 

 Broyden mixing:
  rms(total) = 0.32351E+00    rms(broyden)= 0.32351E+00
  rms(prec ) = 0.35064E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8345
  2.4330  1.6660  1.4101  1.4101  1.0753  1.0753  0.8170  0.8170  0.4145  0.4145
  0.2702  0.2702  0.1424  0.2545  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158748.15967527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2295.98975034
  PAW double counting   =     69236.98402496   -68963.39460315
  entropy T*S    EENTRO =        -0.10523437
  eigenvalues    EBANDS =     -7415.12594958
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.61069516 eV

  energy without entropy =     -992.50546079  energy(sigma->0) =     -992.55807797


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




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


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

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.1627683E-01  (-0.2705943E-02)
 number of electron     639.9999993 magnetization 
 augmentation part       48.6526223 magnetization 

 Broyden mixing:
  rms(total) = 0.27073E+00    rms(broyden)= 0.27073E+00
  rms(prec ) = 0.28116E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8944
  2.5996  1.9392  1.7140  1.7140  1.2972  0.9826  0.9826  0.6336  0.6336  0.4109
  0.4109  0.2702  0.2702  0.1424  0.2609  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158761.01421851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.02779490
  PAW double counting   =     69306.31452643   -69032.65563498
  entropy T*S    EENTRO =        -0.08431602
  eigenvalues    EBANDS =     -7402.38356206
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.59441833 eV

  energy without entropy =     -992.51010231  energy(sigma->0) =     -992.55226032


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




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


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

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.7742803E-02  (-0.8830403E-02)
 number of electron     639.9999993 magnetization 
 augmentation part       48.7149112 magnetization 

 Broyden mixing:
  rms(total) = 0.20311E+00    rms(broyden)= 0.20309E+00
  rms(prec ) = 0.21485E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8811
  2.6623  2.0278  1.8401  1.8401  1.1966  0.8899  0.8899  0.7206  0.5589  0.5589
  0.3997  0.3997  0.2703  0.2703  0.1424  0.2626  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158775.25910502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.03796797
  PAW double counting   =     69367.90321157   -69094.16065313
  entropy T*S    EENTRO =        -0.06541050
  eigenvalues    EBANDS =     -7388.24367832
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.58667553 eV

  energy without entropy =     -992.52126503  energy(sigma->0) =     -992.55397028


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




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


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

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.4721709E-02  (-0.5319901E-03)
 number of electron     639.9999993 magnetization 
 augmentation part       48.7148581 magnetization 

 Broyden mixing:
  rms(total) = 0.18027E+00    rms(broyden)= 0.18027E+00
  rms(prec ) = 0.19187E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9171
  2.7458  2.1091  2.1091  1.9863  1.1491  0.8502  0.8502  0.8238  0.8238  0.6257
  0.6257  0.4083  0.4083  0.2702  0.2702  0.1424  0.2616  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158780.80200001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.04873126
  PAW double counting   =     69406.03544684   -69132.24736703
  entropy T*S    EENTRO =        -0.06596212
  eigenvalues    EBANDS =     -7382.75179467
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.58195382 eV

  energy without entropy =     -992.51599170  energy(sigma->0) =     -992.54897276


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




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


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

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.4626756E-02  (-0.9868167E-03)
 number of electron     639.9999993 magnetization 
 augmentation part       48.7141871 magnetization 

 Broyden mixing:
  rms(total) = 0.15068E+00    rms(broyden)= 0.15068E+00
  rms(prec ) = 0.16418E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0122
  2.8697  2.8697  2.6925  2.1016  1.1224  1.0388  1.0388  0.9530  0.7334  0.7334
  0.6370  0.6370  0.4059  0.4059  0.2702  0.2702  0.1424  0.2618  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158792.07719314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.08209936
  PAW double counting   =     69497.18526810   -69223.30516914
  entropy T*S    EENTRO =        -0.06564194
  eigenvalues    EBANDS =     -7371.59768221
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.57732706 eV

  energy without entropy =     -992.51168512  energy(sigma->0) =     -992.54450609


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




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


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

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.1586226E-03  (-0.3249916E-02)
 number of electron     639.9999993 magnetization 
 augmentation part       48.7313418 magnetization 

 Broyden mixing:
  rms(total) = 0.12697E+00    rms(broyden)= 0.12697E+00
  rms(prec ) = 0.14841E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0544
  2.9003  2.9003  3.0233  2.4061  1.1712  1.1712  1.0689  1.0689  0.8178  0.8178
  0.6339  0.6339  0.6695  0.4065  0.4065  0.2702  0.2702  0.1424  0.2617  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158811.36474238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.10590184
  PAW double counting   =     69633.34246839   -69359.29564694
  entropy T*S    EENTRO =        -0.06128684
  eigenvalues    EBANDS =     -7352.50517166
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.57748569 eV

  energy without entropy =     -992.51619885  energy(sigma->0) =     -992.54684227


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




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


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

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.8350644E-03  (-0.3320240E-02)
 number of electron     639.9999994 magnetization 
 augmentation part       48.6869535 magnetization 

 Broyden mixing:
  rms(total) = 0.12924E+00    rms(broyden)= 0.12923E+00
  rms(prec ) = 0.14056E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0686
  3.2415  3.0178  3.0178  2.4844  1.3321  1.3321  1.0756  1.0756  0.8373  0.7769
  0.7769  0.6294  0.6294  0.2702  0.2702  0.1424  0.4070  0.4070  0.4066  0.2618
  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158825.32887014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.13280444
  PAW double counting   =     69661.01050370   -69386.90197498
  entropy T*S    EENTRO =        -0.07196614
  eigenvalues    EBANDS =     -7338.61980953
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.57832075 eV

  energy without entropy =     -992.50635461  energy(sigma->0) =     -992.54233768


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




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


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

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.1855384E-02  (-0.8034776E-03)
 number of electron     639.9999993 magnetization 
 augmentation part       48.6829726 magnetization 

 Broyden mixing:
  rms(total) = 0.86676E-01    rms(broyden)= 0.86675E-01
  rms(prec ) = 0.93846E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0883
  4.2822  2.6680  2.6680  2.5895  1.3404  1.3404  1.1699  1.1699  0.9402  0.9402
  0.6158  0.6158  0.6323  0.6323  0.5325  0.4067  0.4067  0.2702  0.2702  0.1424
  0.2617  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158830.39630664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.14024775
  PAW double counting   =     69694.04721253   -69419.89761498
  entropy T*S    EENTRO =        -0.07548110
  eigenvalues    EBANDS =     -7333.59551484
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.57646537 eV

  energy without entropy =     -992.50098427  energy(sigma->0) =     -992.53872482


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




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


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

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) : 0.4099142E-03  (-0.1748088E-03)
 number of electron     639.9999993 magnetization 
 augmentation part       48.6692365 magnetization 

 Broyden mixing:
  rms(total) = 0.63168E-01    rms(broyden)= 0.63167E-01
  rms(prec ) = 0.67725E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1160
  3.6879  2.8858  2.3939  2.3939  2.0293  2.0293  1.2619  1.2619  0.9037  0.9037
  0.8933  0.7581  0.7581  0.6257  0.6257  0.4067  0.4067  0.4506  0.2702  0.2702
  0.1424  0.2617  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158832.94580123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.14099834
  PAW double counting   =     69691.50911028   -69417.35646305
  entropy T*S    EENTRO =        -0.07982157
  eigenvalues    EBANDS =     -7331.04507013
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.57605545 eV

  energy without entropy =     -992.49623388  energy(sigma->0) =     -992.53614466


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




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


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

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) : 0.1374411E-04  (-0.5419065E-03)
 number of electron     639.9999993 magnetization 
 augmentation part       48.6675224 magnetization 

 Broyden mixing:
  rms(total) = 0.13306E-01    rms(broyden)= 0.13286E-01
  rms(prec ) = 0.14490E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1704
  5.3448  2.6326  2.6326  2.4830  1.7553  1.6468  1.6468  1.1546  1.1546  0.9345
  0.9345  0.8051  0.6269  0.6269  0.7181  0.7181  0.4678  0.4067  0.4067  0.2702
  0.2702  0.1424  0.2617  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158834.87755007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.13172558
  PAW double counting   =     69690.64349662   -69416.49021496
  entropy T*S    EENTRO =        -0.08197153
  eigenvalues    EBANDS =     -7329.10251925
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.57604171 eV

  energy without entropy =     -992.49407017  energy(sigma->0) =     -992.53505594


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




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


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

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.4968617E-03  (-0.4946531E-04)
 number of electron     639.9999993 magnetization 
 augmentation part       48.6699558 magnetization 

 Broyden mixing:
  rms(total) = 0.16622E-01    rms(broyden)= 0.16622E-01
  rms(prec ) = 0.17803E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2028
  5.9368  2.6558  2.6558  2.5708  2.2337  1.5994  1.5994  1.2886  1.0397  0.9745
  0.9745  0.8035  0.8035  0.6260  0.6260  0.7091  0.7091  0.2702  0.2702  0.1424
  0.4067  0.4067  0.4587  0.2617  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158836.41816172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.13721473
  PAW double counting   =     69685.75452947   -69411.60804474
  entropy T*S    EENTRO =        -0.08090924
  eigenvalues    EBANDS =     -7327.56215899
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.57653857 eV

  energy without entropy =     -992.49562933  energy(sigma->0) =     -992.53608395


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




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


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

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.4705907E-03  (-0.4447654E-04)
 number of electron     639.9999993 magnetization 
 augmentation part       48.6621052 magnetization 

 Broyden mixing:
  rms(total) = 0.19428E-01    rms(broyden)= 0.19427E-01
  rms(prec ) = 0.22514E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1961
  5.8078  2.6092  2.6092  2.5785  2.2882  1.5945  1.5945  1.5276  1.0498  1.0498
  0.6261  0.6261  0.9201  0.9201  0.7281  0.7281  0.7869  0.7869  0.2702  0.2702
  0.1424  0.4067  0.4067  0.4620  0.2617  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158837.84461581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.13842976
  PAW double counting   =     69687.37974471   -69413.23122329
  entropy T*S    EENTRO =        -0.08336677
  eigenvalues    EBANDS =     -7326.13696967
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.57700916 eV

  energy without entropy =     -992.49364239  energy(sigma->0) =     -992.53532577


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




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


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

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1726408E-03  (-0.4874037E-04)
 number of electron     639.9999993 magnetization 
 augmentation part       48.6655918 magnetization 

 Broyden mixing:
  rms(total) = 0.16827E-01    rms(broyden)= 0.16826E-01
  rms(prec ) = 0.18823E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2393
  6.4031  2.6691  2.6691  2.7518  2.3555  2.3555  1.5113  1.5113  1.1005  1.1005
  0.8411  0.8411  0.8316  0.8316  0.6261  0.6261  0.7634  0.7019  0.7019  0.2702
  0.2702  0.1424  0.4067  0.4067  0.4612  0.2617  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158838.10645808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.13853603
  PAW double counting   =     69685.56532590   -69411.41882939
  entropy T*S    EENTRO =        -0.08254052
  eigenvalues    EBANDS =     -7325.87420764
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.57718180 eV

  energy without entropy =     -992.49464128  energy(sigma->0) =     -992.53591154


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




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


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

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.2946960E-03  (-0.4540881E-04)
 number of electron     639.9999993 magnetization 
 augmentation part       48.6749563 magnetization 

 Broyden mixing:
  rms(total) = 0.86557E-02    rms(broyden)= 0.86529E-02
  rms(prec ) = 0.99411E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2297
  6.2717  2.8402  2.6716  2.6716  2.2852  2.2852  1.5516  1.5516  1.0922  1.0922
  0.9545  0.9545  0.8927  0.7948  0.7948  0.6264  0.6264  0.7412  0.7412  0.7262
  0.2702  0.2702  0.1424  0.4067  0.4067  0.4612  0.2617  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158838.91947698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.13749856
  PAW double counting   =     69680.05815261   -69405.91584283
  entropy T*S    EENTRO =        -0.07974184
  eigenvalues    EBANDS =     -7325.05905793
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.57747650 eV

  energy without entropy =     -992.49773465  energy(sigma->0) =     -992.53760558


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




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


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

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.9179628E-04  (-0.2479463E-05)
 number of electron     639.9999993 magnetization 
 augmentation part       48.6730861 magnetization 

 Broyden mixing:
  rms(total) = 0.63878E-02    rms(broyden)= 0.63877E-02
  rms(prec ) = 0.70874E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2286
  6.2573  2.6422  2.6422  2.7052  2.4954  2.4954  1.4703  1.4703  1.4512  1.0911
  1.0112  1.0112  0.9806  0.7770  0.7770  0.6264  0.6264  0.7215  0.7215  0.6937
  0.6937  0.2702  0.2702  0.1424  0.4067  0.4067  0.4613  0.2617  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158839.22428783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.13964197
  PAW double counting   =     69679.63492613   -69405.49434619
  entropy T*S    EENTRO =        -0.08018964
  eigenvalues    EBANDS =     -7324.75430465
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.57756829 eV

  energy without entropy =     -992.49737865  energy(sigma->0) =     -992.53747347


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




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


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

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1359655E-03  (-0.8511870E-05)
 number of electron     639.9999993 magnetization 
 augmentation part       48.6723362 magnetization 

 Broyden mixing:
  rms(total) = 0.37996E-02    rms(broyden)= 0.37990E-02
  rms(prec ) = 0.42743E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2560
  6.2231  3.2502  3.2502  2.4829  2.4829  2.5420  1.4278  1.4278  1.4625  1.1211
  1.1211  1.0387  0.9528  0.9528  0.7613  0.7613  0.6263  0.6263  0.7173  0.7173
  0.7341  0.7341  0.1424  0.2702  0.2702  0.4067  0.4067  0.4612  0.2617  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158839.38818991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.13931196
  PAW double counting   =     69676.29833938   -69402.16155410
  entropy T*S    EENTRO =        -0.08047735
  eigenvalues    EBANDS =     -7324.58612615
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.57770426 eV

  energy without entropy =     -992.49722691  energy(sigma->0) =     -992.53746558


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




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


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

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1335545E-03  (-0.8378006E-05)
 number of electron     639.9999993 magnetization 
 augmentation part       48.6701000 magnetization 

 Broyden mixing:
  rms(total) = 0.27426E-02    rms(broyden)= 0.27416E-02
  rms(prec ) = 0.30425E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2567
  6.4082  3.1663  3.1663  2.3929  2.3929  2.2800  2.2800  1.4646  1.4646  1.1270
  1.0330  1.0330  0.9719  0.9719  0.6263  0.6263  0.8289  0.8289  0.7523  0.7523
  0.7079  0.7066  0.7066  0.4067  0.4067  0.2702  0.2702  0.1424  0.4612  0.2617
  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158839.68019260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.14066024
  PAW double counting   =     69672.65759215   -69398.52485376
  entropy T*S    EENTRO =        -0.08099869
  eigenvalues    EBANDS =     -7324.29103706
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.57783781 eV

  energy without entropy =     -992.49683912  energy(sigma->0) =     -992.53733847


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




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


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

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.6415990E-04  (-0.8170161E-06)
 number of electron     639.9999993 magnetization 
 augmentation part       48.6710381 magnetization 

 Broyden mixing:
  rms(total) = 0.12308E-02    rms(broyden)= 0.12307E-02
  rms(prec ) = 0.13805E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2996
  6.7729  3.5415  3.5415  2.4627  2.4627  2.4210  2.4210  1.4915  1.4915  1.0702
  1.0702  1.1304  1.1304  1.0265  0.8619  0.8619  0.6263  0.6263  0.7339  0.7339
  0.6961  0.6961  0.7250  0.7250  0.2702  0.2702  0.1424  0.4067  0.4067  0.4612
  0.2617  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158839.82708504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.14036777
  PAW double counting   =     69673.63980801   -69399.50656950
  entropy T*S    EENTRO =        -0.08075208
  eigenvalues    EBANDS =     -7324.14466305
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.57790197 eV

  energy without entropy =     -992.49714990  energy(sigma->0) =     -992.53752593


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




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


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

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.6202830E-04  (-0.1852200E-06)
 number of electron     639.9999993 magnetization 
 augmentation part       48.6707493 magnetization 

 Broyden mixing:
  rms(total) = 0.79278E-03    rms(broyden)= 0.79276E-03
  rms(prec ) = 0.88011E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3118
  6.7795  4.2142  3.5350  2.5863  2.5863  2.5476  1.7450  1.7450  1.5457  1.2092
  1.2092  1.1246  1.0176  1.0176  0.8857  0.8857  0.6263  0.6263  0.7744  0.7744
  0.7228  0.7228  0.7633  0.6891  0.6891  0.2702  0.2702  0.1424  0.0481  0.4067
  0.4067  0.2617  0.4612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158840.02142054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.14077629
  PAW double counting   =     69673.40755029   -69399.27451127
  entropy T*S    EENTRO =        -0.08082762
  eigenvalues    EBANDS =     -7323.95052307
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.57796400 eV

  energy without entropy =     -992.49713638  energy(sigma->0) =     -992.53755019


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




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


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

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.3442892E-04  (-0.3273180E-06)
 number of electron     639.9999993 magnetization 
 augmentation part       48.6705791 magnetization 

 Broyden mixing:
  rms(total) = 0.33151E-03    rms(broyden)= 0.33133E-03
  rms(prec ) = 0.37729E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3371
  6.5692  5.4756  3.0944  2.6417  2.6417  2.5502  1.8263  1.8263  1.3959  1.3959
  1.2280  1.2280  1.0876  1.0876  0.9373  0.9373  0.6263  0.6263  0.7718  0.7718
  0.7723  0.7723  0.7587  0.7587  0.7069  0.7069  0.2702  0.2702  0.1424  0.0481
  0.4067  0.4067  0.2617  0.4612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158840.07240574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.14107799
  PAW double counting   =     69672.88715823   -69398.75449621
  entropy T*S    EENTRO =        -0.08085408
  eigenvalues    EBANDS =     -7323.89947053
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.57799843 eV

  energy without entropy =     -992.49714435  energy(sigma->0) =     -992.53757139


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




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


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

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.2765260E-04  (-0.1243132E-06)
 number of electron     639.9999993 magnetization 
 augmentation part       48.6707651 magnetization 

 Broyden mixing:
  rms(total) = 0.73883E-03    rms(broyden)= 0.73876E-03
  rms(prec ) = 0.78788E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4147
  6.8926  6.8926  3.6678  2.7481  2.7481  2.4783  2.0321  1.7417  1.7417  1.3274
  1.3274  1.4283  1.1486  0.9959  0.9959  0.6263  0.6263  0.8985  0.8985  0.7724
  0.7724  0.7786  0.7786  0.7188  0.7188  0.7460  0.7460  0.2702  0.2702  0.1424
  0.0481  0.4067  0.4067  0.2617  0.4612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158840.09078812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.14088134
  PAW double counting   =     69672.48258951   -69398.35034852
  entropy T*S    EENTRO =        -0.08079625
  eigenvalues    EBANDS =     -7323.88055596
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.57802608 eV

  energy without entropy =     -992.49722983  energy(sigma->0) =     -992.53762796


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




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


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

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1866879E-04  (-0.2048672E-06)
 number of electron     639.9999993 magnetization 
 augmentation part       48.6700263 magnetization 

 Broyden mixing:
  rms(total) = 0.15678E-02    rms(broyden)= 0.15677E-02
  rms(prec ) = 0.18045E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4296
  7.3326  7.3326  3.4385  2.7597  2.7597  2.5077  1.8009  1.8009  1.7969  1.7969
  1.3497  1.3497  0.9900  0.9900  1.0914  1.0225  1.0225  0.6263  0.6263  0.7705
  0.7705  0.7204  0.7204  0.8051  0.8051  0.7366  0.7366  0.7395  0.2702  0.2702
  0.1424  0.0481  0.4067  0.4067  0.2617  0.4612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158840.12312571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.14079830
  PAW double counting   =     69671.93895021   -69397.80728604
  entropy T*S    EENTRO =        -0.08101444
  eigenvalues    EBANDS =     -7323.84735898
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.57804475 eV

  energy without entropy =     -992.49703031  energy(sigma->0) =     -992.53753753


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




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


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

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.5339680E-05  ( 0.1002084E-06)
 number of electron     639.9999993 magnetization 
 augmentation part       48.6700263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       345.05611764
  Ewald energy   TEWEN  =    124068.57741429
  -Hartree energ DENC   =   -158840.11791952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2296.14072290
  PAW double counting   =     69671.82580561   -69397.69431149
  entropy T*S    EENTRO =        -0.08092852
  eigenvalues    EBANDS =     -7323.85241098
  atomic energy  EATOM  =     38187.56745997
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.57805009 eV

  energy without entropy =     -992.49712157  energy(sigma->0) =     -992.53758583


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




 average (electrostatic) potential at core
  the test charge radii are     0.9698  0.7215  0.5201  1.0714
  (the norm of the test charge is              1.0000)
       1 -98.0374       2 -98.0374       3 -98.7911       4 -98.7911       5 -97.3686
       6 -97.3686       7 -97.3336       8 -97.3336       9 -78.5886      10 -78.5886
      11 -77.5890      12 -77.5890      13 -77.5262      14 -77.5262      15 -77.7400
      16 -77.7400      17 -79.6991      18 -79.6991      19 -77.9384      20 -77.9384
      21 -79.6808      22 -79.6808      23 -79.5428      24 -79.5428      25 -78.8725
      26 -78.8725      27 -80.8516      28 -80.8516      29 -80.0621      30 -80.0621
      31 -76.6711      32 -76.6711      33 -77.8246      34 -77.8246      35 -77.2301
      36 -77.2301      37 -78.0247      38 -78.0247      39 -76.3945      40 -76.3945
      41 -77.4015      42 -77.4015      43 -78.6247      44 -78.6247      45 -77.4958
      46 -77.4958      47 -76.9718      48 -76.9718      49 -78.5668      50 -78.5668
      51 -77.2903      52 -77.2903      53 -76.9329      54 -76.9329      55 -77.9875
      56 -77.9875      57 -77.7769      58 -77.7769      59 -77.8788      60 -77.8788
      61 -78.3318      62 -78.3318      63 -78.3737      64 -78.3737      65 -78.0157
      66 -78.0157      67 -78.6165      68 -78.6165      69 -81.2421      70 -81.2421
      71 -76.6423      72 -76.6423      73 -77.7674      74 -77.7674      75 -77.3176
      76 -77.3176      77 -78.4629      78 -78.4629      79 -76.6760      80 -76.6760
      81 -77.5282      82 -77.5282      83 -78.5458      84 -78.5458      85 -76.3729
      86 -76.3729      87 -78.5863      88 -78.5863      89 -43.8262      90 -43.8262
      91 -41.6932      92 -41.6932      93 -42.7816      94 -42.7816      95 -41.2009
      96 -41.2009      97 -42.6955      98 -42.6955      99 -43.7792     100 -43.7792
     101 -42.6778     102 -42.6778     103 -43.6818     104 -43.6818     105 -41.7436
     106 -41.7436     107 -42.2630     108 -42.2630     109 -41.7921     110 -41.7921
     111 -44.6531     112 -44.6531     113 -43.6626     114 -43.6626     115 -43.2701
     116 -43.2701     117 -41.9342     118 -41.9342     119 -41.3992     120 -41.3992
     121 -41.3912     122 -41.3912     123 -41.0265     124 -41.0265     125 -41.2728
     126 -41.2728     127 -41.4333     128 -41.4333     129 -41.5375     130 -41.5375
     131 -41.3092     132 -41.3092     133 -42.3605     134 -42.3605     135 -42.0822
     136 -42.0822     137 -41.5148     138 -41.5148     139 -41.7778     140 -41.7778
     141 -41.7773     142 -41.7773     143 -43.7674     144 -43.7674     145 -39.9926
     146 -39.9926     147 -41.0825     148 -41.0825     149 -44.8668     150 -44.8668
     151 -40.5812     152 -40.5812     153 -41.0416     154 -41.0416     155 -40.8406
     156 -40.8406     157 -41.6667     158 -41.6667     159 -40.6741     160 -40.6741
     161 -40.5714     162 -40.5714     163 -42.4000     164 -42.4000     165 -40.2067
     166 -40.2067     167 -40.9731     168 -40.9731     169 -42.0140     170 -42.0140
     171 -40.0902     172 -40.0902     173 -43.1522     174 -43.1522     175 -40.0049
     176 -40.0049     177 -40.9469     178 -40.9469     179 -42.6242     180 -42.6242
     181 -41.6789     182 -41.6789     183 -42.7093     184 -42.7093     185 -42.5136
     186 -42.5136     187 -46.3536     188 -46.3536     189 -41.8472     190 -41.8472
     191 -41.8803     192 -41.8803
 
 
 
 E-fermi :  -3.0674     XC(G=0):  -3.6808     alpha+bet : -2.5444

 Fermi energy:        -3.0673733766

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.1938      2.00000
      2     -27.1938      2.00000
      3     -26.3900      2.00000
      4     -26.3900      2.00000
      5     -25.8259      2.00000
      6     -25.8259      2.00000
      7     -25.7388      2.00000
      8     -25.7388      2.00000
      9     -25.7199      2.00000
     10     -25.7199      2.00000
     11     -25.3420      2.00000
     12     -25.3420      2.00000
     13     -24.5945      2.00000
     14     -24.5944      2.00000
     15     -24.4177      2.00000
     16     -24.4177      2.00000
     17     -24.2528      2.00000
     18     -24.2528      2.00000
     19     -24.1350      2.00000
     20     -24.1350      2.00000
     21     -23.5366      2.00000
     22     -23.5366      2.00000
     23     -23.3103      2.00000
     24     -23.3103      2.00000
     25     -23.2336      2.00000
     26     -23.2322      2.00000
     27     -23.1933      2.00000
     28     -23.1913      2.00000
     29     -23.1619      2.00000
     30     -23.1618      2.00000
     31     -23.0762      2.00000
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    171      -8.5839      2.00000
    172      -8.5813      2.00000
    173      -8.4259      2.00000
    174      -8.4218      2.00000
    175      -8.2515      2.00000
    176      -8.2474      2.00000
    177      -8.1828      2.00000
    178      -8.1789      2.00000
    179      -8.0173      2.00000
    180      -8.0115      2.00000
    181      -7.9561      2.00000
    182      -7.9555      2.00000
    183      -7.8192      2.00000
    184      -7.8122      2.00000
    185      -7.7426      2.00000
    186      -7.7305      2.00000
    187      -7.7207      2.00000
    188      -7.6911      2.00000
    189      -7.6521      2.00000
    190      -7.6348      2.00000
    191      -7.5698      2.00000
    192      -7.5533      2.00000
    193      -7.5449      2.00000
    194      -7.5368      2.00000
    195      -7.5292      2.00000
    196      -7.5124      2.00000
    197      -7.4351      2.00000
    198      -7.4098      2.00000
    199      -7.3584      2.00000
    200      -7.3516      2.00000
    201      -7.2925      2.00000
    202      -7.2874      2.00000
    203      -7.1345      2.00000
    204      -7.1328      2.00000
    205      -6.9869      2.00000
    206      -6.9695      2.00000
    207      -6.9606      2.00000
    208      -6.9413      2.00000
    209      -6.9004      2.00000
    210      -6.8984      2.00000
    211      -6.8208      2.00000
    212      -6.8062      2.00000
    213      -6.7253      2.00000
    214      -6.7243      2.00000
    215      -6.7027      2.00000
    216      -6.6760      2.00000
    217      -6.5970      2.00000
    218      -6.5859      2.00000
    219      -6.5437      2.00000
    220      -6.5393      2.00000
    221      -6.4615      2.00000
    222      -6.4540      2.00000
    223      -6.2900      2.00000
    224      -6.2864      2.00000
    225      -6.2660      2.00000
    226      -6.2617      2.00000
    227      -6.2139      2.00000
    228      -6.2105      2.00000
    229      -6.1135      2.00000
    230      -6.1111      2.00000
    231      -6.0314      2.00000
    232      -6.0301      2.00000
    233      -5.9946      2.00000
    234      -5.9933      2.00000
    235      -5.8867      2.00000
    236      -5.8815      2.00000
    237      -5.8503      2.00000
    238      -5.8455      2.00000
    239      -5.8170      2.00000
    240      -5.8103      2.00000
    241      -5.7611      2.00000
    242      -5.7557      2.00000
    243      -5.7128      2.00000
    244      -5.7040      2.00000
    245      -5.6643      2.00000
    246      -5.6463      2.00000
    247      -5.6064      2.00000
    248      -5.5956      2.00000
    249      -5.5610      2.00000
    250      -5.5237      2.00000
    251      -5.5114      2.00000
    252      -5.5042      2.00000
    253      -5.4673      2.00000
    254      -5.4202      2.00000
    255      -5.4091      2.00000
    256      -5.3771      2.00000
    257      -5.3714      2.00000
    258      -5.3279      2.00000
    259      -5.3240      2.00000
    260      -5.3205      2.00000
    261      -5.2926      2.00000
    262      -5.2756      2.00000
    263      -5.2473      2.00000
    264      -5.2330      2.00000
    265      -5.1693      2.00000
    266      -5.1620      2.00000
    267      -5.1316      2.00000
    268      -5.1271      2.00000
    269      -5.0987      2.00000
    270      -5.0869      2.00000
    271      -5.0297      2.00000
    272      -5.0199      2.00000
    273      -4.9995      2.00000
    274      -4.9879      2.00000
    275      -4.9660      2.00000
    276      -4.9504      2.00000
    277      -4.8931      2.00000
    278      -4.8913      2.00000
    279      -4.8089      2.00000
    280      -4.8036      2.00000
    281      -4.7782      2.00000
    282      -4.7758      2.00000
    283      -4.6964      2.00000
    284      -4.6932      2.00000
    285      -4.6683      2.00000
    286      -4.6660      2.00000
    287      -4.6100      2.00000
    288      -4.6058      2.00000
    289      -4.4963      2.00000
    290      -4.4938      2.00000
    291      -4.3688      2.00000
    292      -4.3647      2.00000
    293      -4.3306      2.00000
    294      -4.3228      2.00000
    295      -4.2068      2.00000
    296      -4.2038      2.00000
    297      -4.1666      2.00000
    298      -4.1648      2.00000
    299      -4.0873      2.00000
    300      -4.0868      2.00000
    301      -3.8816      2.00000
    302      -3.8815      2.00000
    303      -3.7456      2.00000
    304      -3.7441      2.00000
    305      -3.5411      2.00000
    306      -3.5404      2.00000
    307      -3.4218      2.00000
    308      -3.4207      2.00000
    309      -3.3165      2.00000
    310      -3.3159      2.00000
    311      -3.2336      2.00000
    312      -3.2326      2.00000
    313      -3.2021      1.99986
    314      -3.1986      1.99979
    315      -3.1764      1.99796
    316      -3.1751      1.99768
    317      -3.1303      1.92491
    318      -3.1291      1.91900
    319      -3.0982      1.61659
    320      -3.0975      1.60510
    321      -3.0077      0.09142
    322      -3.0070      0.08786
    323      -0.7983      0.00000
    324      -0.7939      0.00000
    325      -0.2928      0.00000
    326      -0.2708      0.00000
    327       0.3785      0.00000
    328       0.5087      0.00000
    329       0.7343      0.00000
    330       0.7460      0.00000
    331       1.1280      0.00000
    332       1.1596      0.00000
    333       1.1934      0.00000
    334       1.2097      0.00000
    335       1.2314      0.00000
    336       1.4310      0.00000
    337       1.5711      0.00000
    338       1.6019      0.00000
    339       1.9086      0.00000
    340       1.9341      0.00000
    341       2.0604      0.00000
    342       2.1278      0.00000
    343       2.1947      0.00000
    344       2.2569      0.00000
    345       2.2747      0.00000
    346       2.3358      0.00000
    347       2.3980      0.00000
    348       2.4537      0.00000
    349       2.4809      0.00000
    350       2.5390      0.00000
    351       2.5790      0.00000
    352       2.6233      0.00000
    353       2.7135      0.00000
    354       2.7411      0.00000
    355       2.7562      0.00000
    356       2.7987      0.00000
    357       2.8531      0.00000
    358       2.8774      0.00000
    359       2.9481      0.00000
    360       2.9607      0.00000
    361       3.0472      0.00000
    362       3.0891      0.00000
    363       3.1401      0.00000
    364       3.1503      0.00000
    365       3.1948      0.00000
    366       3.2850      0.00000
    367       3.2912      0.00000
    368       3.3541      0.00000
    369       3.4457      0.00000
    370       3.4494      0.00000
    371       3.4830      0.00000
    372       3.4912      0.00000
    373       3.5389      0.00000
    374       3.5714      0.00000
    375       3.6101      0.00000
    376       3.6580      0.00000
    377       3.7036      0.00000
    378       3.7179      0.00000
    379       3.7505      0.00000
    380       3.8318      0.00000
    381       3.8680      0.00000
    382       3.8734      0.00000
    383       3.8924      0.00000
    384       3.9375      0.00000
    385       3.9896      0.00000
    386       4.0358      0.00000
    387       4.0554      0.00000
    388       4.0974      0.00000
    389       4.1037      0.00000
    390       4.1453      0.00000
    391       4.1801      0.00000
    392       4.1889      0.00000
    393       4.2051      0.00000
    394       4.2376      0.00000
    395       4.2703      0.00000
    396       4.2850      0.00000
    397       4.3023      0.00000
    398       4.3443      0.00000
    399       4.3620      0.00000
    400       4.3789      0.00000
    401       4.4001      0.00000
    402       4.4205      0.00000
    403       4.4502      0.00000
    404       4.4778      0.00000
    405       4.4962      0.00000
    406       4.5322      0.00000
    407       4.5433      0.00000
    408       4.5794      0.00000
    409       4.6198      0.00000
    410       4.6358      0.00000
    411       4.6562      0.00000
    412       4.6846      0.00000
    413       4.7041      0.00000
    414       4.7356      0.00000
    415       4.7527      0.00000
    416       4.7679      0.00000
    417       4.7915      0.00000
    418       4.8103      0.00000
    419       4.8402      0.00000
    420       4.8768      0.00000
    421       4.8809      0.00000
    422       4.8891      0.00000
    423       4.9390      0.00000
    424       4.9624      0.00000
    425       4.9659      0.00000
    426       5.0074      0.00000
    427       5.0357      0.00000
    428       5.0536      0.00000
    429       5.0929      0.00000
    430       5.1293      0.00000
    431       5.1700      0.00000
    432       5.1867      0.00000
    433       5.2010      0.00000
    434       5.2296      0.00000
    435       5.2590      0.00000
    436       5.2749      0.00000
    437       5.2853      0.00000
    438       5.3214      0.00000
    439       5.3298      0.00000
    440       5.3511      0.00000
    441       5.3762      0.00000
    442       5.3909      0.00000
    443       5.4129      0.00000
    444       5.4471      0.00000
    445       5.4560      0.00000
    446       5.4949      0.00000
    447       5.5060      0.00000
    448       5.5234      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
 43.110  49.516   0.001  -0.005  -0.006   0.001  -0.006  -0.007
 49.516  56.875   0.001  -0.005  -0.006   0.002  -0.007  -0.009
  0.001   0.001   8.790   0.000  -0.000  11.906   0.000  -0.000
 -0.005  -0.005   0.000   8.791  -0.000   0.000  11.907  -0.001
 -0.006  -0.006  -0.000  -0.000   8.788  -0.000  -0.001  11.904
  0.001   0.002  11.906   0.000  -0.000  16.146   0.000  -0.000
 -0.006  -0.007   0.000  11.907  -0.001   0.000  16.147  -0.001
 -0.007  -0.009  -0.000  -0.001  11.904  -0.000  -0.001  16.143
 total augmentation occupancy for first ion, spin component:           1
 57.254 -45.620  -0.112   0.449  -0.110   0.073  -0.313   0.032
-45.620  37.264   0.088  -0.353   0.094  -0.058   0.250  -0.024
 -0.112   0.088   9.951   0.035  -0.031  -5.044  -0.021   0.020
  0.449  -0.353   0.035  10.334  -0.147  -0.021  -5.274   0.090
 -0.110   0.094  -0.031  -0.147   9.766   0.019   0.090  -4.930
  0.073  -0.058  -5.044  -0.021   0.019   2.716   0.014  -0.011
 -0.313   0.250  -0.021  -5.274   0.090   0.014   2.855  -0.056
  0.032  -0.024   0.020   0.090  -4.930  -0.011  -0.056   2.652


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



  DFT-D2 method for vdW energy calculation
  -------------------------------------------------------------------

  Parameters of vdW forcefield:
         C6(Jnm^6/mol)     R0(A)
   -----------------------------
   S        5.570          1.683
   O        0.700          1.342
   H        0.140          1.001
   Mg       5.710          1.364

  vdW correction parametrized for the method 

  IVDW =   1
  VDW_RADIUS =    50.000 A
  VDW_S6 =     0.750
  VDW_SR =     1.000
  VDW_D =    20.000
  LVDW_EWALD = F

  Number of pair interactions contributing to vdW energy: 2102330
  Edisp (eV):   -9.13946

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   345.05612   345.05612   345.05612
  Ewald  135819.46639138180.01149************    -0.00000     0.00000  -520.27082
  Hartree147243.38201147958.15654************    -0.00000    -0.00000  -120.64645
  E(xc)   -2945.95311 -2935.31602 -2936.72786     0.00000     0.00000    -2.43128
  Local  ************************278124.78699     0.00000     0.00000   504.07134
  n-local -1706.28627 -1698.79262 -1683.92810     0.00000     0.00000    -0.68758
  augment   447.98131   417.82738   409.57265     0.00000    -0.00000     8.72604
  Kinetic 12607.88976 12145.00029 12027.67559     0.00000    -0.00000   126.98315
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -13.57527   -12.78082   -10.02789     0.00000     0.00000    -0.16825
  -------------------------------------------------------------------------------------
  Total      -0.28373    -5.25607   -16.95550     0.00000     0.00000    -4.42385
  in kB      -0.09931    -1.83974    -5.93481     0.00000     0.00000    -1.54845
  external pressure =       -2.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      750.00
  volume of cell :     4577.36
      direct lattice vectors                 reciprocal lattice vectors
    27.600900000  0.000000000  0.000000000     0.036230703  0.000000000  0.000000000
     0.000000000  7.210470000  0.000000000     0.000000000  0.138687215  0.000000000
     0.000000000  0.000000000 23.000000000     0.000000000  0.000000000  0.043478261

  length of vectors
    27.600900000  7.210470000 23.000000000     0.036230703  0.138687215  0.043478261


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.387E+01 -.794E+01 0.547E+03   -.301E+01 0.752E+01 -.545E+03   -.293E+00 0.433E+00 -.195E+01   0.307E-02 0.112E-03 0.717E-02
   0.387E+01 0.794E+01 0.547E+03   -.301E+01 -.752E+01 -.545E+03   -.293E+00 -.433E+00 -.195E+01   0.307E-02 -.112E-03 0.717E-02
   -.232E+02 -.198E+01 0.537E+03   0.243E+02 0.162E+01 -.541E+03   -.425E+00 0.317E+00 0.267E+01   -.310E-02 -.284E-05 0.569E-02
   -.232E+02 0.198E+01 0.537E+03   0.243E+02 -.162E+01 -.541E+03   -.425E+00 -.317E+00 0.267E+01   -.310E-02 0.284E-05 0.569E-02
   0.280E+02 -.221E+01 -.547E+03   -.305E+02 0.177E+01 0.552E+03   0.957E+00 0.459E+00 -.333E+01   -.523E-02 0.804E-06 0.895E-02
   0.280E+02 0.221E+01 -.547E+03   -.305E+02 -.177E+01 0.552E+03   0.957E+00 -.459E+00 -.333E+01   -.523E-02 -.804E-06 0.895E-02
   -.802E+01 -.679E+01 -.554E+03   0.823E+01 0.749E+01 0.556E+03   0.962E-02 -.144E+00 0.270E+00   0.845E-03 0.712E-03 0.112E-02
   -.802E+01 0.679E+01 -.554E+03   0.823E+01 -.749E+01 0.556E+03   0.962E-02 0.144E+00 0.270E+00   0.845E-03 -.712E-03 0.112E-02
   -.120E+03 -.157E+03 0.254E+03   0.141E+03 0.186E+03 -.234E+03   -.216E+02 -.279E+02 -.204E+02   -.236E-02 -.877E-03 0.599E-02
   -.120E+03 0.157E+03 0.254E+03   0.141E+03 -.186E+03 -.234E+03   -.216E+02 0.279E+02 -.204E+02   -.236E-02 0.877E-03 0.599E-02
   0.650E+02 0.581E+00 -.313E+02   -.763E+02 -.897E+00 0.738E+02   0.111E+02 0.295E+00 -.425E+02   0.579E-02 0.759E-04 0.975E-02
   0.650E+02 -.581E+00 -.313E+02   -.763E+02 0.897E+00 0.738E+02   0.111E+02 -.295E+00 -.425E+02   0.579E-02 -.759E-04 0.975E-02
   -.235E+03 -.591E+02 0.617E+03   0.276E+03 0.679E+02 -.623E+03   -.417E+02 -.884E+01 0.641E+01   0.183E-03 -.156E-03 0.749E-02
   -.235E+03 0.591E+02 0.617E+03   0.276E+03 -.679E+02 -.623E+03   -.417E+02 0.884E+01 0.641E+01   0.183E-03 0.156E-03 0.749E-02
   0.544E+02 0.192E+03 0.803E+03   -.633E+02 -.228E+03 -.824E+03   0.899E+01 0.352E+02 0.199E+02   0.335E-02 0.452E-03 0.616E-02
   0.544E+02 -.192E+03 0.803E+03   -.633E+02 0.228E+03 -.824E+03   0.899E+01 -.352E+02 0.199E+02   0.335E-02 -.452E-03 0.616E-02
   0.473E+02 -.131E+02 0.810E+03   -.806E+02 0.314E+01 -.796E+03   0.334E+02 0.949E+01 -.154E+02   -.308E-02 0.298E-03 0.414E-02
   0.473E+02 0.131E+02 0.810E+03   -.806E+02 -.314E+01 -.796E+03   0.334E+02 -.949E+01 -.154E+02   -.308E-02 -.298E-03 0.414E-02
   0.542E+02 -.301E+02 -.248E+03   -.854E+02 0.197E+02 0.260E+03   0.310E+02 0.104E+02 -.117E+02   -.429E-02 -.119E-03 0.391E-02
   0.542E+02 0.301E+02 -.248E+03   -.854E+02 -.197E+02 0.260E+03   0.310E+02 -.104E+02 -.117E+02   -.429E-02 0.119E-03 0.391E-02
   -.256E+02 -.352E+02 0.743E+03   0.243E+02 0.672E+02 -.724E+03   0.150E+01 -.318E+02 -.204E+02   -.432E-02 -.265E-03 0.481E-02
   -.256E+02 0.352E+02 0.743E+03   0.243E+02 -.672E+02 -.724E+03   0.150E+01 0.318E+02 -.204E+02   -.432E-02 0.265E-03 0.481E-02
   0.212E+01 0.293E+02 0.831E+03   0.142E+02 -.452E+02 -.802E+03   -.157E+02 0.154E+02 -.295E+02   0.332E-05 -.287E-04 0.365E-02
   0.212E+01 -.293E+02 0.831E+03   0.142E+02 0.452E+02 -.802E+03   -.157E+02 -.154E+02 -.295E+02   0.332E-05 0.287E-04 0.365E-02
   -.482E+02 0.596E+01 0.211E+03   0.794E+02 -.167E+02 -.222E+03   -.313E+02 0.106E+02 0.105E+02   0.282E-02 -.182E-03 0.547E-02
   -.482E+02 -.596E+01 0.211E+03   0.794E+02 0.167E+02 -.222E+03   -.313E+02 -.106E+02 0.105E+02   0.282E-02 0.182E-03 0.547E-02
   0.394E+01 0.375E+01 0.840E+03   -.698E+01 0.281E+02 -.849E+03   0.273E+01 -.322E+02 0.715E+01   0.632E-02 -.296E-02 0.807E-02
   0.394E+01 -.375E+01 0.840E+03   -.698E+01 -.281E+02 -.849E+03   0.273E+01 0.322E+02 0.715E+01   0.632E-02 0.296E-02 0.807E-02
   -.615E+01 -.837E+01 0.629E+03   0.345E+02 0.971E+01 -.643E+03   -.281E+02 -.130E+01 0.126E+02   -.127E-02 0.624E-04 0.112E-01
   -.615E+01 0.837E+01 0.629E+03   0.345E+02 -.971E+01 -.643E+03   -.281E+02 0.130E+01 0.126E+02   -.127E-02 -.624E-04 0.112E-01
   -.908E+02 -.163E+03 -.841E+03   0.111E+03 0.192E+03 0.865E+03   -.209E+02 -.297E+02 -.244E+02   0.280E-02 0.461E-03 0.163E-02
   -.908E+02 0.163E+03 -.841E+03   0.111E+03 -.192E+03 0.865E+03   -.209E+02 0.297E+02 -.244E+02   0.280E-02 -.461E-03 0.163E-02
   0.850E+02 -.164E+03 0.834E+03   -.103E+03 0.194E+03 -.856E+03   0.169E+02 -.296E+02 0.219E+02   0.466E-02 -.368E-03 0.629E-02
   0.850E+02 0.164E+03 0.834E+03   -.103E+03 -.194E+03 -.856E+03   0.169E+02 0.296E+02 0.219E+02   0.466E-02 0.368E-03 0.629E-02
   0.123E+03 -.159E+03 -.267E+03   -.145E+03 0.188E+03 0.249E+03   0.226E+02 -.293E+02 0.173E+02   0.974E-04 0.457E-02 0.101E-01
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   -.491E+02 0.256E+02 -.499E+02   0.562E+02 -.283E+02 0.515E+02   -.705E+01 0.283E+01 -.148E+01   0.145E-02 0.565E-03 0.126E-02
   -.491E+02 -.256E+02 -.499E+02   0.562E+02 0.283E+02 0.515E+02   -.705E+01 -.283E+01 -.148E+01   0.145E-02 -.565E-03 0.126E-02
   -.838E+01 -.678E+02 0.192E+03   0.929E+01 0.733E+02 -.196E+03   -.102E+01 -.622E+01 0.437E+01   0.831E-03 0.343E-03 0.103E-02
   -.838E+01 0.678E+02 0.192E+03   0.929E+01 -.733E+02 -.196E+03   -.102E+01 0.622E+01 0.437E+01   0.831E-03 -.343E-03 0.103E-02
   0.624E+01 -.657E+02 -.193E+03   -.694E+01 0.709E+02 0.196E+03   0.850E+00 -.605E+01 -.440E+01   0.112E-02 0.101E-03 -.178E-03
   0.624E+01 0.657E+02 -.193E+03   -.694E+01 -.709E+02 0.196E+03   0.850E+00 0.605E+01 -.440E+01   0.112E-02 -.101E-03 -.178E-03
   -.272E+01 -.458E+02 0.163E+02   0.379E+01 0.519E+02 -.204E+02   -.984E+00 -.609E+01 0.428E+01   0.134E-02 0.465E-03 0.138E-02
   -.272E+01 0.458E+02 0.163E+02   0.379E+01 -.519E+02 -.204E+02   -.984E+00 0.609E+01 0.428E+01   0.134E-02 -.465E-03 0.138E-02
   -.152E+02 0.473E+02 0.129E+02   0.172E+02 -.536E+02 -.170E+02   -.193E+01 0.632E+01 0.427E+01   0.139E-02 -.590E-03 0.143E-02
   -.152E+02 -.473E+02 0.129E+02   0.172E+02 0.536E+02 -.170E+02   -.193E+01 -.632E+01 0.427E+01   0.139E-02 0.590E-03 0.143E-02
   0.145E+02 0.468E+02 -.151E+02   -.164E+02 -.534E+02 0.198E+02   0.189E+01 0.627E+01 -.434E+01   0.415E-03 -.308E-05 0.879E-03
   0.145E+02 -.468E+02 -.151E+02   -.164E+02 0.534E+02 0.198E+02   0.189E+01 -.627E+01 -.434E+01   0.415E-03 0.308E-05 0.879E-03
   0.169E+02 0.648E+02 -.190E+03   -.186E+02 -.705E+02 0.194E+03   0.185E+01 0.620E+01 -.441E+01   0.822E-03 -.106E-02 0.496E-03
   0.169E+02 -.648E+02 -.190E+03   -.186E+02 0.705E+02 0.194E+03   0.185E+01 -.620E+01 -.441E+01   0.822E-03 0.106E-02 0.496E-03
   -.827E+01 0.134E+02 -.134E+03   0.884E+01 -.153E+02 0.142E+03   -.525E+00 0.174E+01 -.770E+01   0.181E-02 -.768E-03 0.838E-03
   -.827E+01 -.134E+02 -.134E+03   0.884E+01 0.153E+02 0.142E+03   -.525E+00 -.174E+01 -.770E+01   0.181E-02 0.768E-03 0.838E-03
   0.724E+01 0.128E+02 0.132E+03   -.773E+01 -.144E+02 -.139E+03   0.493E+00 0.171E+01 0.768E+01   0.454E-03 0.138E-03 0.120E-02
   0.724E+01 -.128E+02 0.132E+03   -.773E+01 0.144E+02 -.139E+03   0.493E+00 -.171E+01 0.768E+01   0.454E-03 -.138E-03 0.120E-02
   0.479E+01 0.140E+02 -.484E+02   -.522E+01 -.157E+02 0.408E+02   0.404E+00 0.157E+01 0.776E+01   0.187E-02 0.366E-03 -.146E-02
   0.479E+01 -.140E+02 -.484E+02   -.522E+01 0.157E+02 0.408E+02   0.404E+00 -.157E+01 0.776E+01   0.187E-02 -.366E-03 -.146E-02
   0.286E+02 0.420E+02 -.121E+03   -.318E+02 -.491E+02 0.124E+03   0.312E+01 0.677E+01 -.303E+01   0.376E-03 -.146E-03 0.450E-03
   0.286E+02 -.420E+02 -.121E+03   -.318E+02 0.491E+02 0.124E+03   0.312E+01 -.677E+01 -.303E+01   0.376E-03 0.146E-03 0.450E-03
   -.295E+02 0.420E+02 0.120E+03   0.329E+02 -.490E+02 -.123E+03   -.317E+01 0.677E+01 0.297E+01   0.599E-03 0.108E-03 0.110E-02
   -.295E+02 -.420E+02 0.120E+03   0.329E+02 0.490E+02 -.123E+03   -.317E+01 -.677E+01 0.297E+01   0.599E-03 -.108E-03 0.110E-02
   -.280E+02 0.403E+02 -.671E+02   0.311E+02 -.470E+02 0.643E+02   -.304E+01 0.684E+01 0.287E+01   -.206E-02 0.478E-02 0.260E-02
   -.280E+02 -.403E+02 -.671E+02   0.311E+02 0.470E+02 0.643E+02   -.304E+01 -.684E+01 0.287E+01   -.206E-02 -.478E-02 0.260E-02
   0.295E+02 -.400E+02 0.680E+02   -.334E+02 0.471E+02 -.649E+02   0.368E+01 -.649E+01 -.277E+01   -.379E-03 0.884E-04 0.144E-02
   0.295E+02 0.400E+02 0.680E+02   -.334E+02 -.471E+02 -.649E+02   0.368E+01 0.649E+01 -.277E+01   -.379E-03 -.884E-04 0.144E-02
   -.279E+02 -.397E+02 -.716E+02   0.315E+02 0.461E+02 0.691E+02   -.358E+01 -.659E+01 0.258E+01   -.256E-02 -.460E-02 0.246E-02
   -.279E+02 0.397E+02 -.716E+02   0.315E+02 -.461E+02 0.691E+02   -.358E+01 0.659E+01 0.258E+01   -.256E-02 0.460E-02 0.246E-02
   0.276E+02 -.398E+02 -.116E+03   -.313E+02 0.466E+02 0.118E+03   0.364E+01 -.651E+01 -.272E+01   0.318E-03 -.276E-05 0.362E-03
   0.276E+02 0.398E+02 -.116E+03   -.313E+02 -.466E+02 0.118E+03   0.364E+01 0.651E+01 -.272E+01   0.318E-03 0.276E-05 0.362E-03
   0.348E+02 0.160E+02 -.222E+03   -.383E+02 -.175E+02 0.228E+03   0.341E+01 0.195E+01 -.702E+01   -.104E-02 -.132E-04 -.301E-03
   0.348E+02 -.160E+02 -.222E+03   -.383E+02 0.175E+02 0.228E+03   0.341E+01 -.195E+01 -.702E+01   -.104E-02 0.132E-04 -.301E-03
   0.173E+02 -.462E+02 -.102E+03   -.214E+02 0.524E+02 0.984E+02   0.371E+01 -.585E+01 0.338E+01   -.135E-02 0.360E-04 0.229E-03
   0.173E+02 0.462E+02 -.102E+03   -.214E+02 -.524E+02 0.984E+02   0.371E+01 0.585E+01 0.338E+01   -.135E-02 -.360E-04 0.229E-03
   0.825E+01 -.124E+02 -.231E+03   -.913E+01 0.135E+02 0.238E+03   0.123E+01 -.125E+01 -.789E+01   -.450E-03 0.135E-04 -.390E-04
   0.825E+01 0.124E+02 -.231E+03   -.913E+01 -.135E+02 0.238E+03   0.123E+01 0.125E+01 -.789E+01   -.450E-03 -.135E-04 -.390E-04
   -.167E+01 -.230E+01 0.179E+03   0.110E+01 0.229E+01 -.178E+03   0.144E+00 0.997E-02 -.343E+00   -.881E-03 0.123E-04 0.206E-02
   -.167E+01 0.230E+01 0.179E+03   0.110E+01 -.229E+01 -.178E+03   0.144E+00 -.997E-02 -.343E+00   -.881E-03 -.123E-04 0.206E-02
   0.288E+02 -.786E+00 0.336E+03   -.274E+02 0.580E+00 -.331E+03   -.998E+00 0.195E+00 -.244E+01   0.333E-03 0.851E-05 0.167E-02
   0.288E+02 0.786E+00 0.336E+03   -.274E+02 -.580E+00 -.331E+03   -.998E+00 -.195E+00 -.244E+01   0.333E-03 -.851E-05 0.167E-02
   -.406E+00 -.144E+01 -.142E+01   0.923E+00 0.948E+00 0.239E+01   -.130E+00 0.452E+00 -.217E+00   0.154E-02 0.854E-05 0.165E-02
   -.406E+00 0.144E+01 -.142E+01   0.923E+00 -.948E+00 0.239E+01   -.130E+00 -.452E+00 -.217E+00   0.154E-02 -.854E-05 0.165E-02
   0.249E+01 0.228E+01 -.181E+03   -.240E+01 -.232E+01 0.180E+03   -.274E-01 -.481E-02 0.130E+00   -.190E-02 -.244E-05 0.106E-02
   0.249E+01 -.228E+01 -.181E+03   -.240E+01 0.232E+01 0.180E+03   -.274E-01 0.481E-02 0.130E+00   -.190E-02 0.244E-05 0.106E-02
 -----------------------------------------------------------------------------------------------
   0.291E+02 0.225E-09 0.163E+03   -.184E-12 0.495E-12 -.352E-11   -.291E+02 0.000E+00 -.163E+03   -.820E-03 0.814E-13 0.520E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.28257      5.02238      4.34354         0.533618      0.001841     -0.126638
     22.08302      2.18809      4.34354         0.533618     -0.001841     -0.126638
      1.34886      1.41714      4.45819         0.644209     -0.041675     -1.149767
     15.14931      5.79333      4.45819         0.644209      0.041675     -1.149767
     10.79174      1.41714      8.63343        -1.553899      0.022742      2.143232
     24.59219      5.79333      8.63343        -1.553899     -0.022742      2.143232
      3.85803      5.02238      8.74809         0.262925      0.547474      2.204713
     17.65848      2.18809      8.74809         0.262925     -0.547474      2.204713
      2.11742      2.48266      5.18257        -0.015319      0.204020      0.023459
     15.91787      4.72781      5.18257        -0.015319     -0.204020      0.023459
      7.87904      4.98249      5.76500        -0.255265     -0.020383      0.066527
     21.67949      2.22798      5.76500        -0.255265      0.020383      0.066527
      9.74605      5.33962      4.24034        -0.173126     -0.003819     -0.075874
     23.54650      1.87085      4.24034        -0.173126      0.003819     -0.075874
      8.03880      3.69801      3.69348         0.045753     -0.363426     -0.256275
     21.83925      3.51246      3.69348         0.045753      0.363426     -0.256275
     26.09912      6.99632      3.23784         0.103507     -0.509061     -0.966971
     12.29867      0.21415      3.23784         0.103507      0.509061     -0.966971
      1.00739      3.39108      7.52774        -0.152882     -0.098988     -0.039883
     14.80784      3.81939      7.52774        -0.152882      0.098988     -0.039883
     26.92064      4.17852      3.52058         0.159747      0.285895     -1.222184
     13.12019      3.03195      3.52058         0.159747     -0.285895     -1.222184
     10.28825      2.20334      2.94018         0.653187     -0.373613     -0.921217
     24.08870      5.00713      2.94018         0.653187      0.373613     -0.921217
      4.77398      2.86116      5.78753        -0.126046     -0.114344     -0.812621
     18.57443      4.34931      5.78753        -0.126046      0.114344     -0.812621
      4.87792      3.57580      3.02658        -0.281131     -0.370856     -1.704198
     18.67837      3.63467      3.02658        -0.281131      0.370856     -1.704198
      2.67661      4.98512      4.10675         0.252320      0.041546     -1.125009
     16.47706      2.22535      4.10675         0.252320     -0.041546     -1.125009
      4.62659      6.08790      9.47246        -0.451684     -0.403358     -0.633872
     18.42704      1.12257      9.47246        -0.451684      0.403358     -0.633872
      7.51401      6.08790      3.61917        -0.621827      0.174341     -0.270395
     21.31446      1.12257      3.61917        -0.621827     -0.174341     -0.270395
     10.02318      2.48266      7.90906         0.233208     -0.075336     -0.617209
     23.82363      4.72781      7.90906         0.233208      0.075336     -0.617209
      1.75239      1.37725      3.03673         0.070644     -0.045443      0.073422
     15.55284      5.83322      3.03673         0.070644      0.045443      0.073422
     10.38821      1.37725     10.05490         0.410489     -0.034364     -0.887153
     24.18866      5.83322     10.05490         0.410489      0.034364     -0.887153
      4.26156      4.98249      7.32663         0.312333     -0.133353     -1.437712
     18.06201      2.22798      7.32663         0.312333      0.133353     -1.437712
     27.48627      1.73438      4.56139        -0.512174      0.109538      0.003871
     13.68582      5.47609      4.56139        -0.512174     -0.109538      0.003871
     12.25522      1.73438      8.53024         1.131758      0.144097     -0.412551
     26.05567      5.47609      8.53024         1.131758     -0.144097     -0.412551
      2.39455      5.33962      8.85128        -0.254282     -0.072145     -0.392659
     16.19500      1.87085      8.85128        -0.254282      0.072145     -0.392659
      1.59262      0.09277      5.10825        -0.031233     -0.242910      0.104493
     15.39307      7.11770      5.10825        -0.031233      0.242910      0.104493
     10.54798      0.09277      7.98338         0.366040     -0.065240     -0.745003
     24.34843      7.11770      7.98338         0.366040      0.065240     -0.745003
      4.10179      3.69801      9.39815        -0.332751     -0.162389     -0.252255
     17.90224      3.51246      9.39815        -0.332751      0.162389     -0.252255
     11.13321      3.39108      5.56389         0.254902      0.005659     -0.562571
     24.93366      3.81939      5.56389         0.254902     -0.005659     -0.562571
      1.82891      0.57328      7.81048        -0.131480      0.184171     -0.145251
     15.62936      6.63719      7.81048        -0.131480     -0.184171     -0.145251
     10.31168      0.57328      5.28115         0.177603      0.132865     -0.409681
     24.11213      6.63719      5.28115         0.177603     -0.132865     -0.409681
     12.82086      4.17852      9.57104         0.196259      0.231130      1.007458
     26.62131      3.03195      9.57104         0.196259     -0.231130      1.007458
     26.94407      5.80857      5.86155         0.078535      0.009671     -0.508659
     13.14362      1.40190      5.86155         0.078535     -0.009671     -0.508659
     12.79742      5.80857      7.23008         0.258959     -0.055699     -0.032171
     26.59787      1.40190      7.23008         0.258959      0.055699     -0.032171
      1.85235      2.20334     10.15145        -0.609328     -0.344942      0.773948
     15.65280      5.00713     10.15145        -0.609328      0.344942      0.773948
      4.85744      6.46639      3.01420        -0.654822      0.712717     -1.589111
     18.65789      0.74408      3.01420        -0.654822     -0.712717     -1.589111
      7.28315      6.46639     10.07743        -0.316840      1.143642      0.323639
     21.08360      0.74408     10.07743        -0.316840     -1.143642      0.323639
      7.36662      2.86116      7.30409        -0.078739     -0.119778     -0.379724
     21.16707      4.34931      7.30409        -0.078739      0.119778     -0.379724
      7.38709      7.18104      7.31648        -0.121355      0.099711     -0.446433
     21.18754      0.02943      7.31648        -0.121355     -0.099711     -0.446433
      4.75351      7.18104      5.77515        -0.085185      0.103807     -0.704825
     18.55396      0.02943      5.77515        -0.085185     -0.103807     -0.704825
      7.26268      3.57580     10.06504        -0.213616     -0.445747      0.632287
     21.06313      3.63467     10.06504        -0.213616      0.445747      0.632287
      5.18578      1.37989      8.39665         0.010435      0.056253     -0.299437
     18.98623      5.83058      8.39665         0.010435     -0.056253     -0.299437
      6.95481      1.37989      4.69498        -0.361922      0.013312     -0.330675
     20.75526      5.83058      4.69498        -0.361922     -0.013312     -0.330675
      9.46399      4.98512      8.98488        -0.081921      0.006210     -0.085704
     23.26444      2.22535      8.98488        -0.081921     -0.006210     -0.085704
     13.64238      6.99632      9.85378         0.015873     -0.504518      0.829219
     27.44283      0.21415      9.85378         0.015873      0.504518      0.829219
     26.52927      6.76690      2.38414        -0.072413      0.464057      0.668683
     12.72882      0.44357      2.38414        -0.072413     -0.464057      0.668683
      1.43754      3.16167      6.67403         0.033975     -0.015186      0.077977
     15.23799      4.04880      6.67403         0.033975      0.015186      0.077977
     26.59949      0.53207      3.65549         0.239683      0.319276      0.153921
     12.79904      6.67840      3.65549         0.239683     -0.319276      0.153921
      1.50776      4.13730      7.94538         0.201523      0.254551      0.223950
     15.30821      3.07317      7.94538         0.201523     -0.254551      0.223950
     27.09572      3.31879      3.98038         0.060176     -0.487225      0.195403
     13.29527      3.89168      3.98038         0.060176      0.487225      0.195403
     26.94837      3.98775      2.55467        -0.061397     -0.072511      0.818663
     13.14792      3.22272      2.55467        -0.061397      0.072511      0.818663
      9.51654      2.79192      3.08325        -0.580254      0.506000      0.215740
     23.31699      4.41855      3.08325        -0.580254     -0.506000      0.215740
     24.22677      5.14187      1.97820        -0.343161     -0.155783      0.662951
     10.42632      2.06860      1.97820        -0.343161      0.155783      0.662951
     26.73595      1.53664      6.26810        -0.038748      0.024645      0.116429
     12.93550      5.67383      6.26810        -0.038748     -0.024645      0.116429
      3.86109      2.50896      5.61331         0.050652     -0.009837      0.208818
     17.66154      4.70151      5.61331         0.050652      0.009837      0.208818
      4.62653      3.66216      6.36340        -0.044175      0.371798      0.425780
     18.42698      3.54831      6.36340        -0.044175     -0.371798      0.425780
      5.11917      2.77481      2.50198         0.061104      0.633864      0.695594
     18.91962      4.43566      2.50198         0.061104     -0.633864      0.695594
      4.93933      3.34221      3.98345         0.034932     -0.193588      0.992208
     18.73978      3.86826      3.98345         0.034932      0.193588      0.992208
      2.27585      4.16975      4.48093        -0.141615     -0.529866      0.260784
     16.07630      3.04072      4.48093        -0.141615      0.529866      0.260784
      7.42633      2.17392      4.35187         0.224617      0.274135      0.047146
     21.22678      5.03655      4.35187         0.224617     -0.274135      0.047146
     10.70305      3.16167      6.41759        -0.187993     -0.133194      0.459983
     24.50350      4.04880      6.41759        -0.187993      0.133194      0.459983
     10.63283      4.13730      5.14624        -0.102517      0.107635      0.007631
     24.43328      3.07317      5.14624        -0.102517     -0.107635      0.007631
      2.00399      6.92402      8.27028         0.175386     -0.326869      0.157363
     15.80444      0.28645      8.27028         0.175386      0.326869      0.157363
     10.13660      6.92402      4.82135        -0.133195     -0.185584      0.024626
     23.93705      0.28645      4.82135        -0.133195      0.185584      0.024626
     12.64578      3.31879      9.11124        -0.171706     -0.399428     -0.057118
     26.44623      3.89168      9.11124        -0.171706      0.399428     -0.057118
      1.85665      0.38252      6.84456         0.018957      0.002319      0.199632
     15.65710      6.82795      6.84456         0.018957     -0.002319      0.199632
     10.28395      0.38252      6.24706        -0.025053     -0.013912      0.350237
     24.08440      6.82795      6.24706        -0.025053      0.013912      0.350237
     12.79312      3.98775     10.53696        -0.124291     -0.015306     -0.821587
     26.59357      3.22272     10.53696        -0.124291      0.015306     -0.821587
      0.11488      6.39716      5.71848         0.002627      0.039428      0.107780
     13.91533      0.81331      5.71848         0.002627     -0.039428      0.107780
     12.02571      6.39716      7.37315        -0.306595      0.122182      0.132777
     25.82616      0.81331      7.37315        -0.306595     -0.122182      0.132777
      2.62406      2.79192     10.00837         0.580939      0.456734     -0.121829
     16.42451      4.41855     10.00837         0.580939     -0.456734     -0.121829
     13.00555      1.53664      6.82353        -0.170617      0.072585      0.355357
     26.80600      5.67383      6.82353        -0.170617     -0.072585      0.355357
      5.77033      6.11419      3.18842         1.244197     -0.191932      0.367702
     19.57078      1.09628      3.18842         1.244197      0.191932      0.367702
      6.37026      6.11419      9.90321         0.120057      0.029116      0.225735
     20.17071      1.09628      9.90321         0.120057     -0.029116      0.225735
      8.27951      2.50896      7.47831         0.001973      0.047212      0.102425
     22.07996      4.70151      7.47831         0.001973     -0.047212      0.102425
      5.00490      0.05693      2.43833        -0.119244     -0.756128      0.806025
     18.80535      7.15354      2.43833        -0.119244      0.756128      0.806025
      7.13570      0.05693     10.65330         0.150099     -0.891910     -0.734934
     20.93615      7.15354     10.65330         0.150099      0.891910     -0.734934
      7.51407      3.66216      6.72822         0.066386     -0.011855      0.150689
     21.31452      3.54831      6.72822         0.066386      0.011855      0.150689
      7.62834      6.38004      6.79188         0.026270      0.002419      0.143897
     21.42879      0.83043      6.79188         0.026270     -0.002419      0.143897
      4.51225      6.38004      6.29975        -0.029260     -0.322024      0.382879
     18.31270      0.83043      6.29975        -0.029260      0.322024      0.382879
      7.02143      2.77481     10.58964         0.094942      0.474656     -0.707281
     20.82188      4.43566     10.58964         0.094942     -0.474656     -0.707281
      7.44850      6.94745      8.27335         0.033853     -0.090770      0.427638
     21.24895      0.26302      8.27335         0.033853      0.090770      0.427638
      4.69209      6.94745      4.81828         0.023713      0.146261      0.699909
     18.49254      0.26302      4.81828         0.023713     -0.146261      0.699909
      7.20127      3.34221      9.10817        -0.032685     -0.175651      0.172018
     21.00172      3.86826      9.10817        -0.032685      0.175651      0.172018
      4.78502      0.56451      8.77082        -0.039451     -0.311144      0.195264
     18.58547      6.64596      8.77082        -0.039451      0.311144      0.195264
      7.35558      0.56451      4.32081         0.212323     -0.288846     -0.007768
     21.15603      6.64596      4.32081         0.212323      0.288846     -0.007768
      9.86475      4.16975      8.61070         0.091179      0.104945      0.068379
     23.66520      3.04072      8.61070         0.091179     -0.104945      0.068379
      2.20509      5.77916      4.44986        -0.215982      0.540919      0.278975
     16.00554      1.43131      4.44986        -0.215982     -0.540919      0.278975
      9.93550      5.77916      8.64176         0.023650     -0.123071      0.058086
     23.73595      1.43131      8.64176         0.023650      0.123071      0.058086
      4.71427      2.17392      8.73976        -0.042032      0.230045      0.121363
     18.51472      5.03655      8.73976        -0.042032     -0.230045      0.121363
     13.21223      6.76690     10.70749        -0.011805      0.434284     -0.682355
     27.01268      0.44357     10.70749        -0.011805     -0.434284     -0.682355
     13.14201      0.53207      9.43614        -0.311199      0.321152     -0.076774
     26.94246      6.67840      9.43614        -0.311199     -0.321152     -0.076774
     15.51472      5.14187     11.11342         0.330767     -0.149508     -0.671990
      1.71427      2.06860     11.11342         0.330767      0.149508     -0.671990
     11.71594      1.80262      4.40087        -0.434296      0.004310      1.099978
     25.51639      5.40785      4.40087        -0.434296     -0.004310      1.099978
      3.56113      4.96616      2.25592         0.426318     -0.015539      2.022723
     17.36158      2.24431      2.25592         0.426318      0.015539      2.022723
      6.07030      1.36093      6.54581         0.388290     -0.046871      0.751533
     19.87075      5.84954      6.54581         0.388290      0.046871      0.751533
     14.22511      5.40785      8.69076         0.065615     -0.034472     -0.395597
      0.42466      1.80262      8.69076         0.065615      0.034472     -0.395597
 -----------------------------------------------------------------------------------
    total drift:                               -0.004386      0.000000      0.002273


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.7175111073 eV

  energy  without entropy=    -1001.6365825831  energy(sigma->0) =    -1001.67704685
 


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




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




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




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


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

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.7747875E+01  (-0.9725896E+02)
 number of electron     640.0000020 magnetization 
 augmentation part       49.0661697 magnetization 

  free energy =  -0.984830169884E+03  energy without entropy=  -0.984830169593E+03


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




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


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

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.4385057E+01  (-0.3947549E+01)
 number of electron     640.0000019 magnetization 
 augmentation part       48.2751052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7546
  0.7546

  free energy =  -0.989215226823E+03  energy without entropy=  -0.989215220577E+03


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




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


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

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.3517306E+01  (-0.1604721E+01)
 number of electron     640.0000021 magnetization 
 augmentation part       49.1893130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6555
  0.8151  0.4958

  free energy =  -0.992732532766E+03  energy without entropy=  -0.992732532766E+03


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




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


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

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.3556863E+01  (-0.6975653E+00)
 number of electron     640.0000021 magnetization 
 augmentation part       48.9293229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9893
  0.6023  1.1828  1.1828

  free energy =  -0.989175670111E+03  energy without entropy=  -0.989175670111E+03


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




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


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

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) : 0.2112129E+01  (-0.8564818E+00)
 number of electron     640.0000020 magnetization 
 augmentation part       48.7641888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0898
  1.4383  1.4383  0.6734  0.8092

  free energy =  -0.987063541101E+03  energy without entropy=  -0.987063072212E+03


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




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


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

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.7499730E+00  (-0.8978567E-01)
 number of electron     640.0000019 magnetization 
 augmentation part       48.0723646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9264
  1.4799  1.4799  0.7241  0.7241  0.2241

  free energy =  -0.987813514144E+03  energy without entropy=  -0.987718565020E+03


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




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


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

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.8970439E+00  (-0.6434830E+00)
 number of electron     640.0000020 magnetization 
 augmentation part       48.7965032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0585
  2.4364  1.1084  0.9982  0.9982  0.6263  0.1833

  free energy =  -0.986916470223E+03  energy without entropy=  -0.986915554754E+03


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




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


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

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.2717018E-01  (-0.2287415E-01)
 number of electron     640.0000020 magnetization 
 augmentation part       48.8002109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0722
  2.4805  1.1355  1.1355  0.9377  0.9377  0.6888  0.1897

  free energy =  -0.986943640401E+03  energy without entropy=  -0.986943601097E+03


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




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


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

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) : 0.2805313E-01  (-0.5043540E-02)
 number of electron     640.0000020 magnetization 
 augmentation part       48.7908953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0685
  2.5848  1.2519  1.2519  0.8750  0.8750  0.8931  0.6277  0.1889

  free energy =  -0.986915587276E+03  energy without entropy=  -0.986915549669E+03


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




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


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

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.1646768E-01  (-0.1927735E-02)
 number of electron     640.0000020 magnetization 
 augmentation part       48.7901596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0785
  2.5252  1.2786  1.2786  1.0091  1.0091  0.8760  0.8760  0.6644  0.1890

  free energy =  -0.986899119596E+03  energy without entropy=  -0.986899025866E+03


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




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


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

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) : 0.3543230E-01  (-0.1687983E-03)
 number of electron     640.0000020 magnetization 
 augmentation part       48.7860448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2007
  2.2794  2.2794  1.3339  1.3339  1.2884  0.9022  0.9022  0.6518  0.8468  0.1890

  free energy =  -0.986863687294E+03  energy without entropy=  -0.986863141746E+03


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




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


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

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.5752626E-01  (-0.1787424E-02)
 number of electron     640.0000020 magnetization 
 augmentation part       48.6138709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0980
  2.2432  2.2432  1.5144  1.1976  1.1976  1.0692  0.8527  0.8527  0.6444  0.1890
  0.0745

  free energy =  -0.986806161032E+03  energy without entropy=  -0.986735570081E+03


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




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


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

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.1611721E-01  (-0.5650911E-02)
 number of electron     640.0000020 magnetization 
 augmentation part       48.7158267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0169
  2.1817  2.1817  1.4201  1.2549  1.2549  0.9766  0.8927  0.8927  0.6476  0.1890
  0.1552  0.1552

  free energy =  -0.986790043821E+03  energy without entropy=  -0.986749222829E+03


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




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