iterations/neb0_image07_iter84_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.02  05:02:34
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


 INCAR:
   SYSTEM = No title
   PREC = Normal
   ENCUT = 400.000
   IBRION = -1
   NSW = 0
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 200
   ALGO = Normal (blocked Davidson)
   ISPIN = 1
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = Auto
   LSCALAPACK = .FALSE.
   RWIGS = 1.11 0.73 0.32
   NPAR = 3

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
  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
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.23 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    10.119   159.560    0.56E-04    0.22E-03    0.45E-07
   0      7    10.119   115.863    0.56E-04    0.21E-03    0.45E-07
   1      7    10.119    88.339    0.34E-03    0.49E-03    0.11E-06
   1      7    10.119    48.592    0.33E-03    0.48E-03    0.11E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    20.381    0.22E-03    0.32E-03    0.29E-06
   0      8    10.150    15.268    0.23E-03    0.35E-03    0.30E-06
   1      8    10.150     5.964    0.46E-03    0.53E-03    0.21E-06
   1      8    10.150     5.382    0.38E-03    0.45E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.26 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.50E-03    0.23E-03    0.29E-06
   0      8     9.919    12.209    0.48E-03    0.23E-03    0.28E-06
   1      7     9.919     4.655    0.17E-03    0.75E-03    0.30E-06
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: No title
  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  0.124  0.130  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.369  0.124  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.302  0.089  0.609-  55 1.63  45 1.63  35 1.64  78 1.65
   4  0.096  0.398  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.089  0.382  0.463-  43 1.59  37 1.62  49 1.63  72 1.63
   6  0.347  0.371  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.342  0.347  0.537-  39 1.63  43 1.64  35 1.66  41 1.67
   8  0.124  0.632  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.375  0.625  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.316  0.594  0.613-  39 1.61  99 1.63  51 1.64  94 1.64
  11  0.109  0.896  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.084  0.876  0.464-  53 1.62  33 1.62  59 1.63  88 1.63
  13  0.355  0.872  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.340  0.842  0.539-  51 1.61  57 1.61  59 1.63  55 1.63
  15  0.620  0.174  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.865  0.099  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.809  0.125  0.618-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.592  0.369  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.596  0.425  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.842  0.348  0.230-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.834  0.354  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.628  0.679  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.871  0.605  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.813  0.662  0.654-  92 1.63  97 1.64  82 1.67  62 1.68
  25  0.600  0.870  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.586  0.925  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.853  0.851  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.836  0.857  0.546-  90 1.64  82 1.66  88 1.70  86 1.73
  29  0.963  0.390  0.651-  98 1.63  70 1.63  62 1.67  47 1.67
  30  0.538  0.226  0.653-  95 1.61  78 1.63  96 1.65  76 1.67
  31  0.597  0.504  0.719-  95 1.64  92 1.66 101 1.67 100 1.69
  32  0.067  0.018  0.103- 102 1.00  11 1.61
  33  0.077  0.031  0.439-  12 1.62   1 1.63
  34  0.297  0.243  0.269-   2 1.63   6 1.63
  35  0.304  0.186  0.551-   3 1.64   7 1.66
  36  0.150  0.271  0.108- 103 0.97   4 1.67
  37  0.152  0.279  0.415-   1 1.62   5 1.62
  38  0.414  0.492  0.268-   9 1.62   6 1.63
  39  0.351  0.439  0.595-  10 1.61   7 1.63
  40  0.461  0.311  0.184-   6 1.63  18 1.63
  41  0.444  0.377  0.481-  19 1.62   7 1.67
  42  0.218  0.438  0.195-   6 1.63   4 1.63
  43  0.194  0.405  0.514-   5 1.59   7 1.64
  44  0.263  0.073  0.356-   1 1.63   2 1.63
  45  0.149  0.073  0.637- 111 0.98   3 1.63
  46  0.009  0.147  0.336-  16 1.62   1 1.62
  47  0.896  0.233  0.659-  17 1.65  29 1.67
  48  0.046  0.523  0.110- 104 1.00   4 1.61
  49  0.066  0.530  0.431-   5 1.63   8 1.63
  50  0.304  0.745  0.268-   9 1.63  13 1.63
  51  0.371  0.687  0.560-  14 1.61  10 1.64
  52  0.161  0.765  0.107- 105 0.97  11 1.67
  53  0.140  0.781  0.412-  12 1.62   8 1.62
  54  0.417  0.995  0.268-   2 1.63  13 1.63
  55  0.374  0.944  0.592-   3 1.63  14 1.63
  56  0.472  0.812  0.186-  13 1.63  25 1.63
  57  0.435  0.873  0.484-  14 1.61  26 1.62
  58  0.229  0.937  0.192-  13 1.62  11 1.63
  59  0.182  0.869  0.520-  12 1.63  14 1.63
  60  0.273  0.580  0.359-   8 1.63   9 1.63
  61  0.024  0.645  0.327-  23 1.62   8 1.62
  62  0.924  0.543  0.679-  29 1.67  24 1.68
  63  0.553  0.990  0.105- 106 1.00  25 1.61
  64  0.571  0.083  0.442-  26 1.62  15 1.63
  65  0.813  0.197  0.257-  16 1.62  20 1.62
  66  0.780  0.203  0.557-  21 1.64  17 1.64
  67  0.646  0.239  0.108- 107 0.97  18 1.67
  68  0.654  0.327  0.410-  15 1.63  19 1.63
  69  0.875  0.447  0.284-  23 1.62  20 1.62
  70  0.917  0.431  0.586-  21 1.61  29 1.63
  71  0.971  0.332  0.186-  20 1.62   4 1.62
  72  0.942  0.329  0.487-  21 1.57   5 1.63
  73  0.712  0.408  0.195-  20 1.62  18 1.63
  74  0.702  0.438  0.514-  21 1.60  19 1.63
  75  0.754  0.100  0.360-  15 1.62  16 1.62
  76  0.663  0.109  0.653-  17 1.65  30 1.67
  77  0.504  0.188  0.338-  15 1.62   2 1.62
  78  0.390  0.153  0.662-  30 1.63   3 1.65
  79  0.550  0.491  0.106- 108 1.00  18 1.61
  80  0.583  0.581  0.438-  19 1.62  22 1.62
  81  0.822  0.698  0.252-  23 1.62  27 1.63
  82  0.826  0.720  0.587-  28 1.66  24 1.67
  83  0.650  0.738  0.108- 109 0.97  25 1.66
  84  0.644  0.833  0.411-  26 1.62  22 1.62
  85  0.885  0.947  0.282-  16 1.62  27 1.63
  86  0.880  0.980  0.595-  17 1.66  28 1.73
  87  0.981  0.837  0.183-  27 1.62  11 1.62
  88  0.932  0.831  0.486-  12 1.63  28 1.70
  89  0.722  0.912  0.192-  27 1.62  25 1.63
  90  0.689  0.908  0.519-  28 1.64  26 1.66
  91  0.772  0.624  0.360-  22 1.61  23 1.62
  92  0.664  0.592  0.665-  24 1.63  31 1.66
  93  0.516  0.684  0.334-  22 1.62   9 1.62
  94  0.405  0.606  0.673- 117 0.97  10 1.64
  95  0.552  0.351  0.698-  30 1.61  31 1.64
  96  0.539  0.278  0.585- 110 0.99  30 1.65
  97  0.840  0.787  0.700- 112 0.97  24 1.64
  98  0.120  0.370  0.673- 113 0.98  29 1.63
  99  0.160  0.651  0.625- 114 0.97  10 1.63
 100  0.726  0.468  0.765- 115 0.97  31 1.69
 101  0.490  0.578  0.765- 116 0.98  31 1.67
 102  0.099  0.114  0.108-  32 1.00
 103  0.195  0.300  0.073-  36 0.97
 104  0.091  0.615  0.110-  48 1.00
 105  0.206  0.791  0.071-  52 0.97
 106  0.588  0.086  0.108-  63 1.00
 107  0.685  0.266  0.072-  67 0.97
 108  0.588  0.586  0.109-  79 1.00
 109  0.690  0.764  0.071-  83 0.97
 110  0.611  0.232  0.563-  96 0.99
 111  0.079  0.015  0.619-  45 0.98
 112  0.776  0.863  0.698-  97 0.97
 113  0.149  0.274  0.674-  98 0.98
 114  0.112  0.616  0.658-  99 0.97
 115  0.805  0.529  0.764- 100 0.97
 116  0.532  0.582  0.804- 101 0.98
 117  0.369  0.653  0.706-  94 0.97
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     9.7443200000
 C/A-ratio  =     2.4042395980
  
  Lattice vectors:
  
 A1 = (   9.7443200000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.7443200000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  23.4276800000)


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 tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The constrained configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    2224.4997

  direct lattice vectors                    reciprocal lattice vectors
     9.744320000  0.000000000  0.000000000     0.102623888  0.000000000  0.000000000
     0.000000000  9.744320000  0.000000000     0.000000000  0.102623888  0.000000000
     0.000000000  0.000000000 23.427680000     0.000000000  0.000000000  0.042684551

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551

  position of ions in fractional coordinates (direct lattice)
     0.123625020  0.130482210  0.386154560
     0.369294170  0.124380760  0.307290300
     0.301862960  0.088769810  0.608778870
     0.096004230  0.397925680  0.149815050
     0.089000070  0.382379780  0.462705950
     0.347043490  0.371267680  0.228768240
     0.342371000  0.347344510  0.536688620
     0.124430330  0.631606670  0.382112690
     0.375187010  0.624676660  0.306800810
     0.315877270  0.594164820  0.613471000
     0.109090890  0.896440360  0.146722060
     0.083862180  0.876411890  0.463702690
     0.355194920  0.872171410  0.228633580
     0.340410690  0.841509080  0.538765680
     0.620370310  0.173617620  0.386868490
     0.865041150  0.099330540  0.308339930
     0.808792530  0.125467580  0.618148070
     0.592240810  0.369427990  0.148677110
     0.595593870  0.425107410  0.461124310
     0.842476520  0.347975970  0.229625940
     0.833620260  0.354260630  0.536029740
     0.627749010  0.679243450  0.385284490
     0.871438600  0.605047320  0.305213990
     0.813343610  0.662012780  0.654033910
     0.599547400  0.869953600  0.147739500
     0.585614060  0.925299620  0.463364780
     0.852574110  0.850727590  0.226574330
     0.835640600  0.856597070  0.545542180
     0.963068350  0.390435080  0.650931020
     0.537877260  0.226330170  0.652660960
     0.597017570  0.504157960  0.719052380
     0.067046850  0.017639020  0.103492190
     0.076961420  0.031157740  0.438628490
     0.296933040  0.243178980  0.268554530
     0.303760710  0.185774960  0.551494390
     0.149876740  0.271098260  0.107741380
     0.151646480  0.278991870  0.415129530
     0.413633060  0.491998390  0.268031950
     0.350633550  0.438763670  0.594914740
     0.460644810  0.311345100  0.184231860
     0.443904030  0.377355710  0.480801150
     0.218178070  0.437929030  0.194546860
     0.193890040  0.405384150  0.513968110
     0.262802610  0.072679470  0.356440280
     0.149182370  0.072839820  0.636685320
     0.009476160  0.147120430  0.336272340
     0.895971570  0.233367180  0.658784830
     0.046251230  0.522757600  0.109855400
     0.066362640  0.529513550  0.431412990
     0.303785920  0.744578170  0.268378070
     0.371397180  0.687068120  0.560076650
     0.161264910  0.765039570  0.106799920
     0.139507900  0.780711860  0.412271060
     0.417217450  0.994669700  0.268445630
     0.373699260  0.943518370  0.592110870
     0.472062530  0.811824980  0.185739460
     0.435303740  0.872663410  0.483783860
     0.228983730  0.937404740  0.192317520
     0.181921020  0.869151120  0.519827050
     0.272546440  0.579792210  0.358567760
     0.024192790  0.644730000  0.327131680
     0.923817400  0.543350070  0.678652120
     0.553436000  0.990237700  0.104660880
     0.571013320  0.082684920  0.441647420
     0.812901370  0.197340870  0.256636420
     0.779965740  0.203009780  0.556974450
     0.645962970  0.239250630  0.108424000
     0.654280170  0.327117700  0.410358680
     0.874548190  0.447314850  0.283705700
     0.917248680  0.430809380  0.586121430
     0.970587300  0.331748480  0.186042480
     0.941926720  0.328921910  0.487272850
     0.711736260  0.407738150  0.194696580
     0.702009480  0.437748130  0.514402540
     0.754273190  0.099930330  0.359976310
     0.663211170  0.108837580  0.653411990
     0.503729170  0.188385610  0.338070050
     0.389726210  0.153303550  0.662431590
     0.549668410  0.491430750  0.105868170
     0.583337230  0.581455360  0.438217320
     0.821626080  0.698119510  0.251577470
     0.826481060  0.720063160  0.587397310
     0.650078860  0.738298310  0.107660150
     0.643911890  0.833153290  0.411079860
     0.885036570  0.947042590  0.281722130
     0.879652220  0.980249540  0.595082690
     0.980575050  0.837050610  0.183015100
     0.932122710  0.831030040  0.486156630
     0.722243160  0.911967440  0.191782260
     0.688682810  0.907873310  0.519348850
     0.771688900  0.624455430  0.359925960
     0.664254810  0.591505530  0.665161860
     0.515654500  0.683876040  0.334365410
     0.404748380  0.606264560  0.672591860
     0.551644390  0.350536470  0.697560020
     0.539047290  0.277779900  0.585412660
     0.839549630  0.786805640  0.699997740
     0.120173740  0.370385890  0.672908170
     0.160430710  0.650715880  0.625062680
     0.725755650  0.467552540  0.764901480
     0.490103710  0.578187200  0.765349730
     0.098625120  0.114495670  0.107600670
     0.195198160  0.300251150  0.072880080
     0.091413320  0.614534830  0.109895630
     0.205512110  0.790561300  0.071198730
     0.587829850  0.086366450  0.108377980
     0.684573310  0.266499460  0.071920950
     0.588100160  0.586068750  0.108649990
     0.690062020  0.764233520  0.071244260
     0.610923050  0.232409180  0.562651930
     0.078598750  0.015409410  0.618984200
     0.775692760  0.863174850  0.698429890
     0.149029680  0.274207760  0.674149660
     0.112365810  0.615777070  0.658392520
     0.804697270  0.528770480  0.763599610
     0.531738050  0.581501240  0.803577330
     0.369150050  0.653473060  0.706128000

  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

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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    2    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.051311944  0.000000000  0.000000000     0.500000000  0.000000000  0.000000000
     0.000000000  0.051311944  0.000000000     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  0.042684551     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.051311944  0.051311944  0.042684551

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.051312  0.000000  0.000000      1.000000
  0.000000  0.051312  0.000000      1.000000
  0.051312  0.051312  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    339
   number of dos      NEDOS =    301   number of ions     NIONS =    117
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 276480
   max r-space proj   IRMAX =   1419   max aug-charges    IRDMAX=   4355
   dimension x,y,z NGX =    48 NGY =   48 NGZ =  120
   dimension x,y,z NGXF=    96 NGYF=   96 NGZF=  240
   support grid    NGXF=    96 NGYF=   96 NGZF=  240
   ions per type =              31  70  16
   NGX,Y,Z   is equivalent  to a cutoff of   8.19,  8.19,  8.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  16.38, 16.38, 17.03 a.u.

 SYSTEM =  No title                                
 POSCAR =  No title                                

 Startparameter for this run:
   NWRITE =      1    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  15.89 15.89 38.20*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      1    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.217E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09 16.00  1.00
  Ionic Valenz
   ZVAL   =   4.00  6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =   1.11  0.73  0.32
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     560.0000    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 =     1;   SIGMA  =   0.20  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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.74E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      19.01       128.30
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.033697  1.953405 14.538235  1.068530
  Thomas-Fermi vector in A             =   2.167957
 
 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
   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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           59
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      400.00
  volume of cell :     2224.50
      direct lattice vectors                 reciprocal lattice vectors
     9.744320000  0.000000000  0.000000000     0.102623888  0.000000000  0.000000000
     0.000000000  9.744320000  0.000000000     0.000000000  0.102623888  0.000000000
     0.000000000  0.000000000 23.427680000     0.000000000  0.000000000  0.042684551

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.05131194  0.00000000  0.00000000       0.250
   0.00000000  0.05131194  0.00000000       0.250
   0.05131194  0.05131194  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.12362502  0.13048221  0.38615456
   0.36929417  0.12438076  0.30729030
   0.30186296  0.08876981  0.60877887
   0.09600423  0.39792568  0.14981505
   0.08900007  0.38237978  0.46270595
   0.34704349  0.37126768  0.22876824
   0.34237100  0.34734451  0.53668862
   0.12443033  0.63160667  0.38211269
   0.37518701  0.62467666  0.30680081
   0.31587727  0.59416482  0.61347100
   0.10909089  0.89644036  0.14672206
   0.08386218  0.87641189  0.46370269
   0.35519492  0.87217141  0.22863358
   0.34041069  0.84150908  0.53876568
   0.62037031  0.17361762  0.38686849
   0.86504115  0.09933054  0.30833993
   0.80879253  0.12546758  0.61814807
   0.59224081  0.36942799  0.14867711
   0.59559387  0.42510741  0.46112431
   0.84247652  0.34797597  0.22962594
   0.83362026  0.35426063  0.53602974
   0.62774901  0.67924345  0.38528449
   0.87143860  0.60504732  0.30521399
   0.81334361  0.66201278  0.65403391
   0.59954740  0.86995360  0.14773950
   0.58561406  0.92529962  0.46336478
   0.85257411  0.85072759  0.22657433
   0.83564060  0.85659707  0.54554218
   0.96306835  0.39043508  0.65093102
   0.53787726  0.22633017  0.65266096
   0.59701757  0.50415796  0.71905238
   0.06704685  0.01763902  0.10349219
   0.07696142  0.03115774  0.43862849
   0.29693304  0.24317898  0.26855453
   0.30376071  0.18577496  0.55149439
   0.14987674  0.27109826  0.10774138
   0.15164648  0.27899187  0.41512953
   0.41363306  0.49199839  0.26803195
   0.35063355  0.43876367  0.59491474
   0.46064481  0.31134510  0.18423186
   0.44390403  0.37735571  0.48080115
   0.21817807  0.43792903  0.19454686
   0.19389004  0.40538415  0.51396811
   0.26280261  0.07267947  0.35644028
   0.14918237  0.07283982  0.63668532
   0.00947616  0.14712043  0.33627234
   0.89597157  0.23336718  0.65878483
   0.04625123  0.52275760  0.10985540
   0.06636264  0.52951355  0.43141299
   0.30378592  0.74457817  0.26837807
   0.37139718  0.68706812  0.56007665
   0.16126491  0.76503957  0.10679992
   0.13950790  0.78071186  0.41227106
   0.41721745  0.99466970  0.26844563
   0.37369926  0.94351837  0.59211087
   0.47206253  0.81182498  0.18573946
   0.43530374  0.87266341  0.48378386
   0.22898373  0.93740474  0.19231752
   0.18192102  0.86915112  0.51982705
   0.27254644  0.57979221  0.35856776
   0.02419279  0.64473000  0.32713168
   0.92381740  0.54335007  0.67865212
   0.55343600  0.99023770  0.10466088
   0.57101332  0.08268492  0.44164742
   0.81290137  0.19734087  0.25663642
   0.77996574  0.20300978  0.55697445
   0.64596297  0.23925063  0.10842400
   0.65428017  0.32711770  0.41035868
   0.87454819  0.44731485  0.28370570
   0.91724868  0.43080938  0.58612143
   0.97058730  0.33174848  0.18604248
   0.94192672  0.32892191  0.48727285
   0.71173626  0.40773815  0.19469658
   0.70200948  0.43774813  0.51440254
   0.75427319  0.09993033  0.35997631
   0.66321117  0.10883758  0.65341199
   0.50372917  0.18838561  0.33807005
   0.38972621  0.15330355  0.66243159
   0.54966841  0.49143075  0.10586817
   0.58333723  0.58145536  0.43821732
   0.82162608  0.69811951  0.25157747
   0.82648106  0.72006316  0.58739731
   0.65007886  0.73829831  0.10766015
   0.64391189  0.83315329  0.41107986
   0.88503657  0.94704259  0.28172213
   0.87965222  0.98024954  0.59508269
   0.98057505  0.83705061  0.18301510
   0.93212271  0.83103004  0.48615663
   0.72224316  0.91196744  0.19178226
   0.68868281  0.90787331  0.51934885
   0.77168890  0.62445543  0.35992596
   0.66425481  0.59150553  0.66516186
   0.51565450  0.68387604  0.33436541
   0.40474838  0.60626456  0.67259186
   0.55164439  0.35053647  0.69756002
   0.53904729  0.27777990  0.58541266
   0.83954963  0.78680564  0.69999774
   0.12017374  0.37038589  0.67290817
   0.16043071  0.65071588  0.62506268
   0.72575565  0.46755254  0.76490148
   0.49010371  0.57818720  0.76534973
   0.09862512  0.11449567  0.10760067
   0.19519816  0.30025115  0.07288008
   0.09141332  0.61453483  0.10989563
   0.20551211  0.79056130  0.07119873
   0.58782985  0.08636645  0.10837798
   0.68457331  0.26649946  0.07192095
   0.58810016  0.58606875  0.10864999
   0.69006202  0.76423352  0.07124426
   0.61092305  0.23240918  0.56265193
   0.07859875  0.01540941  0.61898420
   0.77569276  0.86317485  0.69842989
   0.14902968  0.27420776  0.67414966
   0.11236581  0.61577707  0.65839252
   0.80469727  0.52877048  0.76359961
   0.53173805  0.58150124  0.80357733
   0.36915005  0.65347306  0.70612800
 
 position of ions in cartesian coordinates  (Angst):
   1.20464175  1.27146041  9.04670546
   3.59852057  1.21200593  7.19909882
   2.94144928  0.86500143 14.26227656
   0.93549594  3.87751516  3.50981905
   0.86724516  3.72603094 10.84012693
   3.38170282  3.61775108  5.35950912
   3.33617258  3.38463606 12.57336925
   1.21248895  6.15457751  8.95201383
   3.65594229  6.08704927  7.18763120
   3.07800920  5.78973214 14.37220228
   1.06301654  8.73520173  3.43735747
   0.81717992  8.54003791 10.86347824
   3.46113296  8.49871731  5.35635435
   3.31707069  8.19993376 12.62202995
   6.04508682  1.69178565  9.06343119
   8.42923778  0.96790857  7.22368921
   7.88113323  1.22259625 14.48177518
   5.77098397  3.59982455  3.48315976
   5.80365726  4.14238264 10.80307277
   8.20936080  3.39078920  5.37960304
   8.12306257  3.45202894 12.55793322
   6.11698723  6.61876553  9.02632174
   8.49157658  5.89577470  7.15045569
   7.92548041  6.45086437 15.32249715
   5.84218172  8.47710626  3.46119373
   5.70641080  9.01641559 10.85556179
   8.30775495  8.28976187  5.30811090
   8.14274941  8.34695596 12.78078762
   9.38444618  3.80452436 15.24980364
   5.24124814  2.20543360 15.29033212
   5.81753025  4.91267649 16.84572906
   0.65332596  0.17188026  2.42458191
   0.74993670  0.30361099 10.27604790
   2.89341056  2.36961380  6.29160959
   2.95994156  1.81025066 12.92023409
   1.46044692  2.64166820  2.52413057
   1.47769183  2.71858606  9.72552179
   4.03057290  4.79418975  6.27936675
   3.41668551  4.27545360 13.93747216
   4.48867043  3.03384628  4.31612506
   4.32554292  3.67707479 11.26405549
   2.12599693  4.26732061  4.55778158
   1.88932659  3.95019288 12.04108041
   2.56083273  0.70821201  8.35056882
   1.45368075  0.70977451 14.91605994
   0.09233874  1.43358855  7.87808077
   8.73063369  2.27400448 15.43380019
   0.45068679  5.09391734  2.57365716
   0.64665880  5.15974948 10.10700548
   2.96018722  7.25540795  6.28747554
   3.61901297  6.69501162 13.12129653
   1.57141689  7.45479038  2.50207435
   1.35940962  7.60750619  9.65855447
   4.06550034  9.69237985  6.28905832
   3.64144517  9.19394492 13.87178399
   4.59992835  7.91068239  4.35144463
   4.24173894  8.50351152 11.33393346
   2.23129074  9.13437176  4.50555332
   1.77269663  8.46928664 12.17834178
   2.65577973  5.64968083  8.40041074
   0.23574229  6.28245543  7.66393632
   9.00197237  5.29457695 15.89924470
   5.39285748  9.64919302  2.45196161
   5.56413651  0.80570832 10.34677443
   7.92117108  1.92295259  6.01239592
   7.60023576  1.97819226 13.04861918
   6.29446989  2.33133470  2.54012278
   6.37551535  3.18753955  9.61375184
   8.52187742  4.35877904  6.64656635
   8.93796466  4.19794446 13.73146530
   9.45771324  3.23266335  4.35854369
   9.17843538  3.20512035 11.41567240
   6.93538587  3.97313101  4.56128917
   6.84060502  4.26555786 12.05125810
   7.34987933  0.97375311  8.43340980
   6.46254187  1.06054821 15.30792701
   4.90849823  1.83568967  7.92019695
   3.79761690  1.49383885 15.51923531
   5.35614488  4.78865849  2.48024561
   5.68422464  5.66588709 10.26641514
   8.00618744  6.80269990  5.89387646
   8.05349592  7.01652585 13.76135621
   6.33457644  7.19421499  2.52222754
   6.27448351  8.11851227  9.63064741
   8.62407955  9.22828605  6.60009591
   8.57161272  9.55186520 13.94140683
   9.55503707  8.15648900  4.28761920
   9.08290197  8.09782264 11.38952196
   7.03776847  8.88650256  4.49301342
   6.71074568  8.84660805 12.16713867
   7.51958358  6.08489354  8.43223021
   6.47271143  5.76381917 15.58319920
   5.02470246  6.66390697  7.83340583
   3.94399773  5.90763588 15.75726687
   5.37539946  3.41573954 16.34221293
   5.25264929  2.70677624 13.71486047
   8.18084025  7.66688593 16.39932305
   1.17101138  3.60915864 15.76467728
   1.56328818  6.34078376 14.64376845
   7.07199530  4.55598157 17.91986710
   4.77572738  5.63404110 17.93036856
   0.96103473  1.11568245  2.52083406
   1.90207333  2.92574329  1.70741119
   0.89076064  5.98822403  2.57459965
   2.00257576  7.70348229  1.66802106
   5.72800216  0.84158233  2.53904463
   6.67070140  2.59685602  1.68494100
   5.73063615  5.71084144  2.54541720
   6.72418514  7.44693597  1.66908773
   5.95302969  2.26466942 13.18162937
   0.76589137  0.15015422 14.50136376
   7.55859848  8.41105195 16.36259197
   1.45219289  2.67196816 15.79376251
   1.09492841  6.00032882 15.42460927
   7.84122770  5.15250876 17.88936731
   5.18142572  5.66633416 18.82595254
   3.59711622  6.36765061 16.54294082
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   40373
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   40412
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   40412
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   40468

 maximum and minimum number of plane-waves per node :     40468    40373

 maximum number of plane-waves:     40468
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   15   IZMAX=   38
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -38

 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
 WARNING: aliasing errors must be expected set NGX to    64 to avoid them
 WARNING: aliasing errors must be expected set NGY to    64 to avoid them
 WARNING: aliasing errors must be expected set NGZ to   160 to avoid them

 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   426135. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12069. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 77
  (NGX  = 96   NGY  = 96   NGZ  =240)
  gives a total of  73997 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     560.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1345
 Maximum index for augmentation-charges         1355 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.136
 Maximum number of real-space cells 4x 4x 2
 Maximum number of reciprocal cells 2x 2x 5



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4237370E+04  (-0.2386252E+05)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -76146.72204372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.01854340
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.01808940
  eigenvalues    EBANDS =     -1927.96797054
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4237.36955168 eV

  energy without entropy =     4237.38764108  energy(sigma->0) =     4237.37558148


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




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



 eigenvalue-minimisations  :  3375
 total energy-change (2. order) :-0.4666267E+04  (-0.4568253E+04)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -76146.72204372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.01854340
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01420999
  eigenvalues    EBANDS =     -6594.26755425
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.89773264 eV

  energy without entropy =     -428.91194263  energy(sigma->0) =     -428.90246930


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5138646E+03  (-0.5116470E+03)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -76146.72204372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.01854340
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.04240362
  eigenvalues    EBANDS =     -7108.16039156
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.76237632 eV

  energy without entropy =     -942.80477994  energy(sigma->0) =     -942.77651086


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1224504E+02  (-0.1220043E+02)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -76146.72204372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.01854340
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.04587384
  eigenvalues    EBANDS =     -7120.40890637
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.00742091 eV

  energy without entropy =     -955.05329475  energy(sigma->0) =     -955.02271219


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.3951307E+00  (-0.3946025E+00)
 number of electron     560.0000029 magnetization 
 augmentation part       51.8870735 magnetization 

 Broyden mixing:
  rms(total) = 0.81172E+01    rms(broyden)= 0.81116E+01
  rms(prec ) = 0.84293E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -76146.72204372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.01854340
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.04474694
  eigenvalues    EBANDS =     -7120.80291018
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.40255162 eV

  energy without entropy =     -955.44729856  energy(sigma->0) =     -955.41746727


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1080407E+03  (-0.4704883E+02)
 number of electron     560.0000024 magnetization 
 augmentation part       42.2481620 magnetization 

 Broyden mixing:
  rms(total) = 0.37585E+01    rms(broyden)= 0.37562E+01
  rms(prec ) = 0.37922E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1341
  1.1341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -77464.79760452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.83228607
  PAW double counting   =     45864.40509786   -45467.75930165
  entropy T*S    EENTRO =         0.11448181
  eigenvalues    EBANDS =     -5754.87317207
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.36184598 eV

  energy without entropy =     -847.47632779  energy(sigma->0) =     -847.40000659


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4091362E+00  (-0.1445994E+01)
 number of electron     560.0000027 magnetization 
 augmentation part       41.5624957 magnetization 

 Broyden mixing:
  rms(total) = 0.14655E+01    rms(broyden)= 0.14652E+01
  rms(prec ) = 0.14950E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2740
  1.2740  1.2740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -77688.47779269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.94269542
  PAW double counting   =     65450.79177671   -65053.82755438
  entropy T*S    EENTRO =         0.06978240
  eigenvalues    EBANDS =     -5542.16798378
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.95270980 eV

  energy without entropy =     -847.02249220  energy(sigma->0) =     -846.97597060


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




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



 eigenvalue-minimisations  :  3489
 total energy-change (2. order) : 0.4065140E+00  (-0.1379460E+00)
 number of electron     560.0000026 magnetization 
 augmentation part       41.7757827 magnetization 

 Broyden mixing:
  rms(total) = 0.61777E+00    rms(broyden)= 0.61773E+00
  rms(prec ) = 0.63588E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4918
  1.0617  1.0617  2.3519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -77792.52580847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.89425012
  PAW double counting   =     75357.52294198   -74960.58984471
  entropy T*S    EENTRO =         0.02389170
  eigenvalues    EBANDS =     -5441.58799297
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.54619583 eV

  energy without entropy =     -846.57008753  energy(sigma->0) =     -846.55415973


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.6901960E-01  (-0.5705646E-01)
 number of electron     560.0000027 magnetization 
 augmentation part       41.7156828 magnetization 

 Broyden mixing:
  rms(total) = 0.12097E+00    rms(broyden)= 0.12092E+00
  rms(prec ) = 0.13465E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4679
  2.4573  1.3620  1.0261  1.0261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -77914.24936251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.21693200
  PAW double counting   =     82737.67148349   -82341.25807837
  entropy T*S    EENTRO =         0.02663203
  eigenvalues    EBANDS =     -5324.60114938
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.47717623 eV

  energy without entropy =     -846.50380826  energy(sigma->0) =     -846.48605357


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.2948501E-01  (-0.1632290E-01)
 number of electron     560.0000024 magnetization 
 augmentation part       41.6605852 magnetization 

 Broyden mixing:
  rms(total) = 0.12808E+00    rms(broyden)= 0.12743E+00
  rms(prec ) = 0.14826E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2650
  2.4906  1.4211  1.0077  1.0077  0.3978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -77952.55623793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.27398322
  PAW double counting   =     82850.60541080   -82454.21071631
  entropy T*S    EENTRO =         0.10127577
  eigenvalues    EBANDS =     -5287.37777329
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44769122 eV

  energy without entropy =     -846.54896699  energy(sigma->0) =     -846.48144981


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




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



 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.1719413E-01  (-0.2284766E-02)
 number of electron     560.0000026 magnetization 
 augmentation part       41.6676383 magnetization 

 Broyden mixing:
  rms(total) = 0.94017E-01    rms(broyden)= 0.93204E-01
  rms(prec ) = 0.11063E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1706
  2.4926  1.5895  0.9833  0.9833  0.7486  0.2263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -77955.61517195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.36597294
  PAW double counting   =     82814.81561590   -82418.39032252
  entropy T*S    EENTRO =         0.10206761
  eigenvalues    EBANDS =     -5284.42502560
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43049709 eV

  energy without entropy =     -846.53256470  energy(sigma->0) =     -846.46451963


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




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



 eigenvalue-minimisations  :  3516
 total energy-change (2. order) :-0.4279368E-02  (-0.6508008E-02)
 number of electron     560.0000027 magnetization 
 augmentation part       41.6716249 magnetization 

 Broyden mixing:
  rms(total) = 0.12073E+00    rms(broyden)= 0.12009E+00
  rms(prec ) = 0.13958E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0513
  2.5630  1.3965  1.0530  0.8940  0.8940  0.3388  0.2195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -77964.84440942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.42461776
  PAW double counting   =     82662.28786657   -82265.81685378
  entropy T*S    EENTRO =         0.11456034
  eigenvalues    EBANDS =     -5275.31692445
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43477646 eV

  energy without entropy =     -846.54933680  energy(sigma->0) =     -846.47296324


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




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



 eigenvalue-minimisations  :  3912
 total energy-change (2. order) : 0.7089279E-02  (-0.1650431E-01)
 number of electron     560.0000024 magnetization 
 augmentation part       41.6759107 magnetization 

 Broyden mixing:
  rms(total) = 0.11342E+00    rms(broyden)= 0.11246E+00
  rms(prec ) = 0.13500E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1011
  2.5362  1.8714  0.9927  0.9927  0.9774  0.9774  0.3009  0.1603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -77970.73716170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.51092429
  PAW double counting   =     82741.18800631   -82344.70500404
  entropy T*S    EENTRO =         0.10733058
  eigenvalues    EBANDS =     -5269.50814914
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.42768718 eV

  energy without entropy =     -846.53501776  energy(sigma->0) =     -846.46346404


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




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



 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.1184171E-01  (-0.1337869E-02)
 number of electron     560.0000025 magnetization 
 augmentation part       41.6746399 magnetization 

 Broyden mixing:
  rms(total) = 0.72255E-01    rms(broyden)= 0.71250E-01
  rms(prec ) = 0.82446E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1117
  2.4816  2.4816  1.0378  1.0378  1.0441  1.0441  0.3623  0.3623  0.1535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -77987.97593492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.62645665
  PAW double counting   =     82457.68888004   -82061.15314056
  entropy T*S    EENTRO =         0.12648165
  eigenvalues    EBANDS =     -5252.44495485
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.41584547 eV

  energy without entropy =     -846.54232712  energy(sigma->0) =     -846.45800602


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




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



 eigenvalue-minimisations  :  3273
 total energy-change (2. order) : 0.4429426E-03  (-0.1670618E-02)
 number of electron     560.0000025 magnetization 
 augmentation part       41.6705625 magnetization 

 Broyden mixing:
  rms(total) = 0.73686E-01    rms(broyden)= 0.73558E-01
  rms(prec ) = 0.85835E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0906
  2.5883  2.5883  1.0718  1.0718  0.9930  0.9930  0.7392  0.3525  0.3525  0.1553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -78001.89725061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.72158323
  PAW double counting   =     82292.52647015   -81895.95470042
  entropy T*S    EENTRO =         0.13332895
  eigenvalues    EBANDS =     -5238.66120035
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.41540253 eV

  energy without entropy =     -846.54873148  energy(sigma->0) =     -846.45984551


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) : 0.3468161E-02  (-0.7393530E-03)
 number of electron     560.0000025 magnetization 
 augmentation part       41.6741764 magnetization 

 Broyden mixing:
  rms(total) = 0.57759E-01    rms(broyden)= 0.57728E-01
  rms(prec ) = 0.68725E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0953
  2.8257  2.5690  1.0959  1.0959  1.0934  1.0934  0.7086  0.7086  0.3516  0.3516
  0.1549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -78009.54465589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74974012
  PAW double counting   =     82265.89401444   -81869.30156741
  entropy T*S    EENTRO =         0.13490821
  eigenvalues    EBANDS =     -5231.06074035
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.41193437 eV

  energy without entropy =     -846.54684257  energy(sigma->0) =     -846.45690377


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.8151147E-03  (-0.3936128E-03)
 number of electron     560.0000025 magnetization 
 augmentation part       41.6732493 magnetization 

 Broyden mixing:
  rms(total) = 0.34346E-01    rms(broyden)= 0.34286E-01
  rms(prec ) = 0.41637E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1085
  3.0451  2.5367  1.1879  1.1879  1.1613  1.1613  0.8598  0.6523  0.6523  0.3513
  0.3513  0.1550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -78017.27033153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.77914288
  PAW double counting   =     82261.18488453   -81864.58194542
  entropy T*S    EENTRO =         0.13556006
  eigenvalues    EBANDS =     -5223.37479629
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.41111925 eV

  energy without entropy =     -846.54667931  energy(sigma->0) =     -846.45630594


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




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



 eigenvalue-minimisations  :  3246
 total energy-change (2. order) :-0.1617835E-02  (-0.3572541E-03)
 number of electron     560.0000025 magnetization 
 augmentation part       41.6744826 magnetization 

 Broyden mixing:
  rms(total) = 0.11501E-01    rms(broyden)= 0.11055E-01
  rms(prec ) = 0.15057E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1222
  3.2397  2.5240  1.5607  1.1815  1.1815  1.0570  1.0018  0.7525  0.7525  0.4769
  0.3530  0.3530  0.1550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -78024.11780175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79588332
  PAW double counting   =     82280.71093602   -81884.09999610
  entropy T*S    EENTRO =         0.13637318
  eigenvalues    EBANDS =     -5216.55449826
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.41273709 eV

  energy without entropy =     -846.54911026  energy(sigma->0) =     -846.45819481


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




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



 eigenvalue-minimisations  :  3282
 total energy-change (2. order) :-0.2769604E-02  (-0.1276067E-03)
 number of electron     560.0000025 magnetization 
 augmentation part       41.6748226 magnetization 

 Broyden mixing:
  rms(total) = 0.16089E-01    rms(broyden)= 0.16010E-01
  rms(prec ) = 0.18949E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1415
  3.3428  2.5560  1.8933  1.2731  1.2731  1.0264  1.0264  0.8140  0.8140  0.5993
  0.5058  0.3511  0.3511  0.1550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -78029.88448328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.81017777
  PAW double counting   =     82300.82673330   -81904.21414207
  entropy T*S    EENTRO =         0.13796570
  eigenvalues    EBANDS =     -5210.80812463
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.41550669 eV

  energy without entropy =     -846.55347239  energy(sigma->0) =     -846.46149526


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.2420817E-02  (-0.7827849E-04)
 number of electron     560.0000025 magnetization 
 augmentation part       41.6732766 magnetization 

 Broyden mixing:
  rms(total) = 0.78688E-02    rms(broyden)= 0.78540E-02
  rms(prec ) = 0.97385E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1745
  3.6251  2.6693  2.3896  1.1193  1.1193  1.0408  1.0408  0.9493  0.9493  0.6874
  0.6874  0.4819  0.3518  0.3518  0.1550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -78034.91713103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.82372608
  PAW double counting   =     82320.49095805   -81923.88251809
  entropy T*S    EENTRO =         0.13973397
  eigenvalues    EBANDS =     -5205.78906301
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.41792751 eV

  energy without entropy =     -846.55766148  energy(sigma->0) =     -846.46450550


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




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



 eigenvalue-minimisations  :  3237
 total energy-change (2. order) :-0.2113872E-02  (-0.4141646E-04)
 number of electron     560.0000025 magnetization 
 augmentation part       41.6728117 magnetization 

 Broyden mixing:
  rms(total) = 0.70103E-02    rms(broyden)= 0.70058E-02
  rms(prec ) = 0.84798E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2211
  4.3838  2.7306  2.4064  1.2057  1.2057  1.2023  1.0432  1.0432  0.8132  0.8132
  0.7864  0.5392  0.5061  0.3515  0.3515  0.1550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -78038.58530966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83140009
  PAW double counting   =     82338.19535702   -81941.58970121
  entropy T*S    EENTRO =         0.14029465
  eigenvalues    EBANDS =     -5202.12844880
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.42004138 eV

  energy without entropy =     -846.56033603  energy(sigma->0) =     -846.46680626


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.1395585E-02  (-0.2811770E-04)
 number of electron     560.0000025 magnetization 
 augmentation part       41.6722185 magnetization 

 Broyden mixing:
  rms(total) = 0.41974E-02    rms(broyden)= 0.41864E-02
  rms(prec ) = 0.51606E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2719
  4.9036  3.0451  2.4788  1.5561  1.2472  1.2472  1.0096  1.0096  0.8902  0.8902
  0.7179  0.7179  0.5566  0.4942  0.3515  0.3515  0.1550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -78041.54988545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83942465
  PAW double counting   =     82338.69085449   -81942.08583210
  entropy T*S    EENTRO =         0.14127037
  eigenvalues    EBANDS =     -5199.17363544
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.42143696 eV

  energy without entropy =     -846.56270733  energy(sigma->0) =     -846.46852709


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.1062669E-02  (-0.1120413E-04)
 number of electron     560.0000025 magnetization 
 augmentation part       41.6722904 magnetization 

 Broyden mixing:
  rms(total) = 0.24609E-02    rms(broyden)= 0.24464E-02
  rms(prec ) = 0.29934E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3226
  5.9758  2.9066  2.5014  1.7991  1.0230  1.0230  1.2055  1.2055  1.1404  0.9791
  0.7470  0.7470  0.6041  0.6041  0.1550  0.3515  0.3515  0.4875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -78043.01012472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83946662
  PAW double counting   =     82341.37556599   -81944.77310722
  entropy T*S    EENTRO =         0.14140789
  eigenvalues    EBANDS =     -5197.71207471
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.42249963 eV

  energy without entropy =     -846.56390752  energy(sigma->0) =     -846.46963560


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




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



 eigenvalue-minimisations  :  2607
 total energy-change (2. order) :-0.4821077E-03  (-0.4887768E-05)
 number of electron     560.0000025 magnetization 
 augmentation part       41.6722402 magnetization 

 Broyden mixing:
  rms(total) = 0.17837E-02    rms(broyden)= 0.17717E-02
  rms(prec ) = 0.21078E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3780
  6.6906  2.8562  2.6667  2.2363  1.3745  1.1658  1.1658  1.0545  1.0545  0.8737
  0.8737  0.7566  0.7566  0.7264  0.1550  0.3515  0.3515  0.5783  0.4932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -78044.13945296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84303111
  PAW double counting   =     82337.34364769   -81940.74079941
  entropy T*S    EENTRO =         0.14166397
  eigenvalues    EBANDS =     -5196.58743865
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.42298174 eV

  energy without entropy =     -846.56464571  energy(sigma->0) =     -846.47020306


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




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



 eigenvalue-minimisations  :  2049
 total energy-change (2. order) :-0.2666554E-03  (-0.2021371E-05)
 number of electron     560.0000025 magnetization 
 augmentation part       41.6724007 magnetization 

 Broyden mixing:
  rms(total) = 0.67619E-03    rms(broyden)= 0.66902E-03
  rms(prec ) = 0.85104E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4220
  7.3534  2.9041  2.9041  2.3800  1.6175  1.2059  1.2059  0.9578  0.9578  1.0544
  1.0544  0.7915  0.7915  0.6750  0.6750  0.1550  0.3515  0.3515  0.5580  0.4948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -78044.31155732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84162415
  PAW double counting   =     82336.02579678   -81939.42247070
  entropy T*S    EENTRO =         0.14149583
  eigenvalues    EBANDS =     -5196.41450365
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.42324840 eV

  energy without entropy =     -846.56474422  energy(sigma->0) =     -846.47041367


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




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



 eigenvalue-minimisations  :  2085
 total energy-change (2. order) :-0.1240735E-03  (-0.1601021E-05)
 number of electron     560.0000025 magnetization 
 augmentation part       41.6725176 magnetization 

 Broyden mixing:
  rms(total) = 0.62078E-03    rms(broyden)= 0.61856E-03
  rms(prec ) = 0.70787E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4254
  7.4052  2.9963  2.6965  2.1862  2.1862  1.2348  1.2348  0.8895  0.8895  1.0707
  1.0707  1.0223  1.0223  0.7378  0.7378  0.1550  0.3515  0.3515  0.6004  0.6004
  0.4932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -78044.47629952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84132694
  PAW double counting   =     82335.89673969   -81939.29295118
  entropy T*S    EENTRO =         0.14145910
  eigenvalues    EBANDS =     -5196.25001401
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.42337247 eV

  energy without entropy =     -846.56483157  energy(sigma->0) =     -846.47052550


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.4326674E-04  (-0.6148600E-06)
 number of electron     560.0000025 magnetization 
 augmentation part       41.6724293 magnetization 

 Broyden mixing:
  rms(total) = 0.41909E-03    rms(broyden)= 0.41877E-03
  rms(prec ) = 0.48590E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4568
  7.5214  3.4632  2.5549  2.5549  2.5680  1.3104  1.3104  0.9076  0.9076  1.0586
  1.0586  0.9949  0.9949  0.7731  0.7731  0.1550  0.6863  0.6863  0.3515  0.3515
  0.5727  0.4936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -78044.52656716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84240195
  PAW double counting   =     82336.86118931   -81940.25749749
  entropy T*S    EENTRO =         0.14147842
  eigenvalues    EBANDS =     -5196.20078729
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.42341574 eV

  energy without entropy =     -846.56489415  energy(sigma->0) =     -846.47057521


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.3195220E-04  (-0.2837993E-06)
 number of electron     560.0000025 magnetization 
 augmentation part       41.6724292 magnetization 

 Broyden mixing:
  rms(total) = 0.53515E-03    rms(broyden)= 0.53299E-03
  rms(prec ) = 0.63426E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4647
  7.8387  3.7445  2.5412  2.5302  2.5302  1.3058  1.3058  1.0469  1.0469  1.0879
  1.0879  0.9222  0.9222  0.8346  0.8346  0.7640  0.7640  0.1550  0.3515  0.3515
  0.6445  0.4934  0.5847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -78044.52713378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84211838
  PAW double counting   =     82337.33537376   -81940.73162820
  entropy T*S    EENTRO =         0.14142219
  eigenvalues    EBANDS =     -5196.19996656
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.42344769 eV

  energy without entropy =     -846.56486988  energy(sigma->0) =     -846.47058842


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.7404655E-05  (-0.1763661E-06)
 number of electron     560.0000025 magnetization 
 augmentation part       41.6724292 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.99919553
  -Hartree energ DENC   =    -78044.54258063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84213596
  PAW double counting   =     82337.05031932   -81940.44657409
  entropy T*S    EENTRO =         0.14141930
  eigenvalues    EBANDS =     -5196.18454148
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.42345509 eV

  energy without entropy =     -846.56487439  energy(sigma->0) =     -846.47059486


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -90.0953       2 -90.1145       3 -90.1573       4 -89.9089       5 -89.9396
       6 -90.1008       7 -90.2478       8 -90.0432       9 -90.0618      10 -89.7185
      11 -89.9090      12 -90.2334      13 -90.0985      14 -90.0903      15 -90.2322
      16 -90.0757      17 -91.0184      18 -89.9125      19 -90.1979      20 -90.0666
      21 -90.2750      22 -90.0144      23 -89.9908      24 -90.5279      25 -89.9140
      26 -90.3525      27 -90.0795      28 -91.1287      29 -90.6473      30 -90.4762
      31 -90.3166      32 -75.4622      33 -76.0865      34 -75.9861      35 -76.0131
      36 -76.4547      37 -75.9424      38 -75.9767      39 -75.5974      40 -75.9794
      41 -76.1251      42 -75.9996      43 -75.6753      44 -75.9786      45 -76.2023
      46 -75.9562      47 -76.5208      48 -75.4440      49 -75.9275      50 -75.9379
      51 -75.9087      52 -76.4417      53 -76.0743      54 -75.9977      55 -76.1336
      56 -75.9857      57 -76.1107      58 -75.9957      59 -76.1977      60 -75.9330
      61 -75.8982      62 -76.3717      63 -75.4505      64 -76.2808      65 -75.9458
      66 -76.7389      67 -76.4863      68 -76.2157      69 -75.9379      70 -76.3888
      71 -75.9967      72 -76.2219      73 -75.9906      74 -76.3594      75 -76.0251
      76 -76.5527      77 -76.0722      78 -76.1943      79 -75.4477      80 -75.8792
      81 -75.9231      82 -76.4185      83 -76.4918      84 -76.0009      85 -75.9779
      86 -76.7078      87 -76.0075      88 -76.3478      89 -76.0036      90 -76.2799
      91 -75.9440      92 -75.9943      93 -75.9607      94 -76.0473      95 -76.3064
      96 -76.3106      97 -76.1598      98 -76.2050      99 -75.7439     100 -75.7060
     101 -76.0656     102 -38.9410     103 -40.6836     104 -38.9543     105 -40.6639
     106 -38.9231     107 -40.7086     108 -38.9407     109 -40.7165     110 -40.2475
     111 -40.1693     112 -40.4736     113 -40.0882     114 -39.9336     115 -39.9545
     116 -40.1166     117 -40.0829
 
 
 
 E-fermi :  -2.2945     XC(G=0):  -6.1312     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2174      2.00000
      2     -21.6877      2.00000
      3     -21.6468      2.00000
      4     -21.5359      2.00000
      5     -21.5071      2.00000
      6     -21.3943      2.00000
      7     -21.3831      2.00000
      8     -21.3356      2.00000
      9     -21.3029      2.00000
     10     -21.2789      2.00000
     11     -21.2685      2.00000
     12     -21.2492      2.00000
     13     -21.1979      2.00000
     14     -21.0949      2.00000
     15     -21.0813      2.00000
     16     -20.9687      2.00000
     17     -20.9346      2.00000
     18     -20.9173      2.00000
     19     -20.8453      2.00000
     20     -20.8183      2.00000
     21     -20.7685      2.00000
     22     -20.7595      2.00000
     23     -20.7374      2.00000
     24     -20.7040      2.00000
     25     -20.6071      2.00000
     26     -20.5318      2.00000
     27     -20.4573      2.00000
     28     -20.4179      2.00000
     29     -20.3619      2.00000
     30     -20.3292      2.00000
     31     -20.2972      2.00000
     32     -20.2724      2.00000
     33     -20.2605      2.00000
     34     -20.2044      2.00000
     35     -20.1729      2.00000
     36     -20.1190      2.00000
     37     -20.1057      2.00000
     38     -20.0830      2.00000
     39     -20.0559      2.00000
     40     -20.0444      2.00000
     41     -20.0324      2.00000
     42     -19.9693      2.00000
     43     -19.9465      2.00000
     44     -19.9158      2.00000
     45     -19.8930      2.00000
     46     -19.8475      2.00000
     47     -19.8405      2.00000
     48     -19.8098      2.00000
     49     -19.7581      2.00000
     50     -19.7379      2.00000
     51     -19.7347      2.00000
     52     -19.7280      2.00000
     53     -19.7053      2.00000
     54     -19.6803      2.00000
     55     -19.6654      2.00000
     56     -19.6626      2.00000
     57     -19.6609      2.00000
     58     -19.6544      2.00000
     59     -19.6351      2.00000
     60     -19.6279      2.00000
     61     -19.6228      2.00000
     62     -19.6113      2.00000
     63     -19.6083      2.00000
     64     -19.5948      2.00000
     65     -19.5787      2.00000
     66     -19.5656      2.00000
     67     -19.5537      2.00000
     68     -19.5430      2.00000
     69     -19.5331      2.00000
     70     -19.3831      2.00000
     71     -11.5375      2.00000
     72     -11.1155      2.00000
     73     -11.0362      2.00000
     74     -10.7954      2.00000
     75     -10.7607      2.00000
     76     -10.7245      2.00000
     77     -10.7126      2.00000
     78     -10.6704      2.00000
     79     -10.6212      2.00000
     80     -10.5507      2.00000
     81     -10.3453      2.00000
     82      -9.9553      2.00000
     83      -9.9393      2.00000
     84      -9.9234      2.00000
     85      -9.7883      2.00000
     86      -9.7837      2.00000
     87      -9.7462      2.00000
     88      -9.7312      2.00000
     89      -9.6835      2.00000
     90      -9.6055      2.00000
     91      -9.5518      2.00000
     92      -9.2895      2.00000
     93      -9.0272      2.00000
     94      -8.8946      2.00000
     95      -8.8802      2.00000
     96      -8.7865      2.00000
     97      -8.7494      2.00000
     98      -8.7321      2.00000
     99      -8.6885      2.00000
    100      -8.6428      2.00000
    101      -8.5633      2.00000
    102      -8.5061      2.00000
    103      -8.4598      2.00000
    104      -8.3338      2.00000
    105      -8.2926      2.00000
    106      -8.2542      2.00000
    107      -8.1678      2.00000
    108      -8.1173      2.00000
    109      -8.0157      2.00000
    110      -8.0042      2.00000
    111      -7.9998      2.00000
    112      -7.9745      2.00000
    113      -7.9109      2.00000
    114      -7.8865      2.00000
    115      -7.8678      2.00000
    116      -7.8325      2.00000
    117      -7.8130      2.00000
    118      -7.7948      2.00000
    119      -7.7586      2.00000
    120      -7.7216      2.00000
    121      -7.6973      2.00000
    122      -7.6654      2.00000
    123      -7.6538      2.00000
    124      -7.6057      2.00000
    125      -7.5811      2.00000
    126      -7.5388      2.00000
    127      -7.5174      2.00000
    128      -7.4964      2.00000
    129      -7.4625      2.00000
    130      -7.4605      2.00000
    131      -7.4008      2.00000
    132      -7.3815      2.00000
    133      -7.3393      2.00000
    134      -7.3327      2.00000
    135      -7.3216      2.00000
    136      -7.2500      2.00000
    137      -7.2016      2.00000
    138      -7.1752      2.00000
    139      -7.0136      2.00000
    140      -6.9429      2.00000
    141      -6.7403      2.00000
    142      -6.3770      2.00000
    143      -6.0544      2.00000
    144      -5.8546      2.00000
    145      -5.7256      2.00000
    146      -5.7033      2.00000
    147      -5.6476      2.00000
    148      -5.5955      2.00000
    149      -5.5214      2.00000
    150      -5.4911      2.00000
    151      -5.4420      2.00000
    152      -5.4123      2.00000
    153      -5.3801      2.00000
    154      -5.3452      2.00000
    155      -5.3256      2.00000
    156      -5.2910      2.00000
    157      -5.2838      2.00000
    158      -5.2686      2.00000
    159      -5.2396      2.00000
    160      -5.2267      2.00000
    161      -5.2254      2.00000
    162      -5.1773      2.00000
    163      -5.1481      2.00000
    164      -5.1268      2.00000
    165      -5.1084      2.00000
    166      -5.0981      2.00000
    167      -5.0865      2.00000
    168      -5.0089      2.00000
    169      -4.9894      2.00000
    170      -4.9539      2.00000
    171      -4.9211      2.00000
    172      -4.9084      2.00000
    173      -4.8836      2.00000
    174      -4.8489      2.00000
    175      -4.8230      2.00000
    176      -4.8177      2.00000
    177      -4.7905      2.00000
    178      -4.7569      2.00000
    179      -4.7089      2.00000
    180      -4.7053      2.00000
    181      -4.6741      2.00000
    182      -4.6495      2.00000
    183      -4.6434      2.00000
    184      -4.6165      2.00000
    185      -4.5835      2.00000
    186      -4.5640      2.00000
    187      -4.5547      2.00000
    188      -4.5389      2.00000
    189      -4.5344      2.00000
    190      -4.5151      2.00000
    191      -4.4984      2.00000
    192      -4.4480      2.00000
    193      -4.4246      2.00000
    194      -4.4184      2.00000
    195      -4.3974      2.00000
    196      -4.3923      2.00000
    197      -4.3517      2.00000
    198      -4.3393      2.00000
    199      -4.3175      2.00000
    200      -4.2740      2.00000
    201      -4.2475      2.00000
    202      -4.2256      2.00000
    203      -4.1914      2.00000
    204      -4.1628      2.00000
    205      -4.1425      2.00000
    206      -4.1399      2.00000
    207      -4.1078      2.00000
    208      -4.0859      2.00000
    209      -4.0815      2.00000
    210      -4.0633      2.00000
    211      -4.0447      2.00000
    212      -4.0210      2.00000
    213      -3.9880      2.00000
    214      -3.9366      2.00000
    215      -3.9055      2.00000
    216      -3.8722      2.00000
    217      -3.8652      2.00000
    218      -3.8032      2.00000
    219      -3.7999      2.00000
    220      -3.7695      2.00000
    221      -3.7666      2.00000
    222      -3.7526      2.00000
    223      -3.7379      2.00000
    224      -3.6921      2.00000
    225      -3.6704      2.00000
    226      -3.6458      2.00000
    227      -3.6242      2.00000
    228      -3.6079      2.00000
    229      -3.5933      2.00000
    230      -3.5809      2.00000
    231      -3.5573      2.00000
    232      -3.5457      2.00000
    233      -3.5339      2.00000
    234      -3.5261      2.00000
    235      -3.4824      2.00000
    236      -3.4386      2.00000
    237      -3.4152      2.00000
    238      -3.4047      2.00000
    239      -3.3948      2.00000
    240      -3.3632      2.00000
    241      -3.3569      2.00000
    242      -3.3295      2.00000
    243      -3.2918      2.00000
    244      -3.2807      2.00000
    245      -3.2665      2.00000
    246      -3.2203      2.00000
    247      -3.2016      2.00000
    248      -3.1803      2.00000
    249      -3.1584      2.00000
    250      -3.1445      2.00000
    251      -3.1207      2.00000
    252      -3.1058      2.00000
    253      -3.0790      2.00000
    254      -3.0654      2.00000
    255      -3.0457      2.00000
    256      -3.0091      2.00001
    257      -2.9885      2.00001
    258      -2.9571      2.00003
    259      -2.9536      2.00003
    260      -2.9487      2.00004
    261      -2.9351      2.00006
    262      -2.9010      2.00016
    263      -2.8780      2.00029
    264      -2.8695      2.00037
    265      -2.8493      2.00063
    266      -2.8319      2.00097
    267      -2.7664      2.00424
    268      -2.7342      2.00799
    269      -2.7100      2.01235
    270      -2.6593      2.02704
    271      -2.6536      2.02922
    272      -2.5917      2.05656
    273      -2.5515      2.06988
    274      -2.5359      2.07082
    275      -2.5023      2.05744
    276      -2.4879      2.04272
    277      -2.4479      1.96215
    278      -2.4407      1.94028
    279      -2.4028      1.78392
    280      -2.3852      1.68697
    281       2.6439     -0.00000
    282       3.1248      0.00000
    283       3.6603      0.00000
    284       4.0236      0.00000
    285       4.3851      0.00000
    286       4.4101      0.00000
    287       4.4793      0.00000
    288       4.5643      0.00000
    289       4.6335      0.00000
    290       4.8406      0.00000
    291       4.9433      0.00000
    292       5.0451      0.00000
    293       5.1200      0.00000
    294       5.2998      0.00000
    295       5.3058      0.00000
    296       5.3846      0.00000
    297       5.4039      0.00000
    298       5.4485      0.00000
    299       5.5200      0.00000
    300       5.5414      0.00000
    301       5.5999      0.00000
    302       5.7034      0.00000
    303       5.7728      0.00000
    304       5.8388      0.00000
    305       5.8530      0.00000
    306       5.9452      0.00000
    307       6.0126      0.00000
    308       6.0883      0.00000
    309       6.1488      0.00000
    310       6.2253      0.00000
    311       6.2444      0.00000
    312       6.2872      0.00000
    313       6.3427      0.00000
    314       6.3652      0.00000
    315       6.4118      0.00000
    316       6.4530      0.00000
    317       6.4693      0.00000
    318       6.4937      0.00000
    319       6.5503      0.00000
    320       6.5607      0.00000
    321       6.6076      0.00000
    322       6.6152      0.00000
    323       6.6421      0.00000
    324       6.6825      0.00000
    325       6.7034      0.00000
    326       6.7508      0.00000
    327       6.7870      0.00000
    328       6.8007      0.00000
    329       6.8628      0.00000
    330       6.8766      0.00000
    331       6.9153      0.00000
    332       6.9317      0.00000
    333       6.9419      0.00000
    334       6.9975      0.00000
    335       7.0325      0.00000
    336       7.0461      0.00000
    337       7.0866      0.00000
    338       7.1071      0.00000
    339       7.1930      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1981      2.00000
      2     -21.7435      2.00000
      3     -21.5967      2.00000
      4     -21.5284      2.00000
      5     -21.4633      2.00000
      6     -21.4542      2.00000
      7     -21.4114      2.00000
      8     -21.3376      2.00000
      9     -21.2857      2.00000
     10     -21.2456      2.00000
     11     -21.2208      2.00000
     12     -21.2067      2.00000
     13     -21.1602      2.00000
     14     -21.1548      2.00000
     15     -21.1318      2.00000
     16     -21.1200      2.00000
     17     -21.0454      2.00000
     18     -21.0145      2.00000
     19     -20.8111      2.00000
     20     -20.7610      2.00000
     21     -20.7372      2.00000
     22     -20.7278      2.00000
     23     -20.6741      2.00000
     24     -20.6309      2.00000
     25     -20.5123      2.00000
     26     -20.4840      2.00000
     27     -20.4668      2.00000
     28     -20.4337      2.00000
     29     -20.4240      2.00000
     30     -20.3813      2.00000
     31     -20.2806      2.00000
     32     -20.2426      2.00000
     33     -20.2117      2.00000
     34     -20.1654      2.00000
     35     -20.1617      2.00000
     36     -20.1438      2.00000
     37     -20.1421      2.00000
     38     -20.0741      2.00000
     39     -20.0507      2.00000
     40     -20.0452      2.00000
     41     -19.9847      2.00000
     42     -19.9740      2.00000
     43     -19.9192      2.00000
     44     -19.8963      2.00000
     45     -19.8921      2.00000
     46     -19.8659      2.00000
     47     -19.8502      2.00000
     48     -19.7965      2.00000
     49     -19.7862      2.00000
     50     -19.7634      2.00000
     51     -19.7280      2.00000
     52     -19.7219      2.00000
     53     -19.7126      2.00000
     54     -19.7012      2.00000
     55     -19.6797      2.00000
     56     -19.6699      2.00000
     57     -19.6619      2.00000
     58     -19.6543      2.00000
     59     -19.6426      2.00000
     60     -19.6385      2.00000
     61     -19.6311      2.00000
     62     -19.6216      2.00000
     63     -19.6161      2.00000
     64     -19.6051      2.00000
     65     -19.5936      2.00000
     66     -19.5660      2.00000
     67     -19.5623      2.00000
     68     -19.5375      2.00000
     69     -19.5338      2.00000
     70     -19.3804      2.00000
     71     -11.3129      2.00000
     72     -11.2124      2.00000
     73     -11.0279      2.00000
     74     -10.9321      2.00000
     75     -10.8556      2.00000
     76     -10.7290      2.00000
     77     -10.5128      2.00000
     78     -10.5024      2.00000
     79     -10.4647      2.00000
     80     -10.4328      2.00000
     81     -10.3712      2.00000
     82     -10.3617      2.00000
     83     -10.3323      2.00000
     84     -10.1958      2.00000
     85      -9.8750      2.00000
     86      -9.8218      2.00000
     87      -9.7869      2.00000
     88      -9.6813      2.00000
     89      -9.3866      2.00000
     90      -9.1518      2.00000
     91      -9.1205      2.00000
     92      -9.0917      2.00000
     93      -9.0711      2.00000
     94      -9.0489      2.00000
     95      -9.0005      2.00000
     96      -8.9225      2.00000
     97      -8.8917      2.00000
     98      -8.7959      2.00000
     99      -8.7279      2.00000
    100      -8.7130      2.00000
    101      -8.6848      2.00000
    102      -8.5394      2.00000
    103      -8.3801      2.00000
    104      -8.3594      2.00000
    105      -8.2905      2.00000
    106      -8.1898      2.00000
    107      -8.1599      2.00000
    108      -8.0765      2.00000
    109      -8.0427      2.00000
    110      -8.0061      2.00000
    111      -8.0001      2.00000
    112      -7.9906      2.00000
    113      -7.9373      2.00000
    114      -7.8567      2.00000
    115      -7.8372      2.00000
    116      -7.8223      2.00000
    117      -7.8051      2.00000
    118      -7.7749      2.00000
    119      -7.7458      2.00000
    120      -7.7129      2.00000
    121      -7.6853      2.00000
    122      -7.6432      2.00000
    123      -7.6008      2.00000
    124      -7.5888      2.00000
    125      -7.5556      2.00000
    126      -7.5466      2.00000
    127      -7.5233      2.00000
    128      -7.5006      2.00000
    129      -7.4846      2.00000
    130      -7.4463      2.00000
    131      -7.4043      2.00000
    132      -7.3989      2.00000
    133      -7.3567      2.00000
    134      -7.3384      2.00000
    135      -7.3277      2.00000
    136      -7.2917      2.00000
    137      -7.2520      2.00000
    138      -7.2357      2.00000
    139      -6.9944      2.00000
    140      -6.9150      2.00000
    141      -6.7281      2.00000
    142      -6.4245      2.00000
    143      -5.9875      2.00000
    144      -5.8716      2.00000
    145      -5.7291      2.00000
    146      -5.6986      2.00000
    147      -5.6806      2.00000
    148      -5.5916      2.00000
    149      -5.5718      2.00000
    150      -5.4815      2.00000
    151      -5.4614      2.00000
    152      -5.4134      2.00000
    153      -5.3949      2.00000
    154      -5.3585      2.00000
    155      -5.3280      2.00000
    156      -5.2814      2.00000
    157      -5.2450      2.00000
    158      -5.2162      2.00000
    159      -5.2078      2.00000
    160      -5.1781      2.00000
    161      -5.1617      2.00000
    162      -5.1397      2.00000
    163      -5.1294      2.00000
    164      -5.1045      2.00000
    165      -5.0675      2.00000
    166      -5.0637      2.00000
    167      -5.0444      2.00000
    168      -5.0228      2.00000
    169      -5.0103      2.00000
    170      -4.9734      2.00000
    171      -4.9551      2.00000
    172      -4.9287      2.00000
    173      -4.9233      2.00000
    174      -4.9008      2.00000
    175      -4.8827      2.00000
    176      -4.8657      2.00000
    177      -4.8335      2.00000
    178      -4.7808      2.00000
    179      -4.7584      2.00000
    180      -4.7256      2.00000
    181      -4.6970      2.00000
    182      -4.6634      2.00000
    183      -4.6260      2.00000
    184      -4.6077      2.00000
    185      -4.5900      2.00000
    186      -4.5544      2.00000
    187      -4.5509      2.00000
    188      -4.5390      2.00000
    189      -4.5084      2.00000
    190      -4.4709      2.00000
    191      -4.4622      2.00000
    192      -4.4369      2.00000
    193      -4.4313      2.00000
    194      -4.4196      2.00000
    195      -4.3972      2.00000
    196      -4.3640      2.00000
    197      -4.3322      2.00000
    198      -4.2884      2.00000
    199      -4.2778      2.00000
    200      -4.2653      2.00000
    201      -4.2605      2.00000
    202      -4.2115      2.00000
    203      -4.1777      2.00000
    204      -4.1383      2.00000
    205      -4.1149      2.00000
    206      -4.1083      2.00000
    207      -4.0944      2.00000
    208      -4.0535      2.00000
    209      -4.0516      2.00000
    210      -4.0321      2.00000
    211      -4.0002      2.00000
    212      -3.9845      2.00000
    213      -3.9668      2.00000
    214      -3.9534      2.00000
    215      -3.9439      2.00000
    216      -3.9237      2.00000
    217      -3.8982      2.00000
    218      -3.8383      2.00000
    219      -3.8092      2.00000
    220      -3.7883      2.00000
    221      -3.7776      2.00000
    222      -3.7638      2.00000
    223      -3.7472      2.00000
    224      -3.7310      2.00000
    225      -3.7160      2.00000
    226      -3.7076      2.00000
    227      -3.6676      2.00000
    228      -3.6331      2.00000
    229      -3.6182      2.00000
    230      -3.6104      2.00000
    231      -3.5947      2.00000
    232      -3.5666      2.00000
    233      -3.5485      2.00000
    234      -3.5057      2.00000
    235      -3.4911      2.00000
    236      -3.4547      2.00000
    237      -3.4428      2.00000
    238      -3.4216      2.00000
    239      -3.3932      2.00000
    240      -3.3835      2.00000
    241      -3.3529      2.00000
    242      -3.2739      2.00000
    243      -3.2633      2.00000
    244      -3.2450      2.00000
    245      -3.2314      2.00000
    246      -3.2166      2.00000
    247      -3.1949      2.00000
    248      -3.1737      2.00000
    249      -3.1619      2.00000
    250      -3.1358      2.00000
    251      -3.1093      2.00000
    252      -3.0804      2.00000
    253      -3.0636      2.00000
    254      -3.0401      2.00000
    255      -3.0161      2.00000
    256      -3.0070      2.00001
    257      -2.9778      2.00002
    258      -2.9659      2.00002
    259      -2.9541      2.00003
    260      -2.9298      2.00007
    261      -2.9202      2.00009
    262      -2.9069      2.00013
    263      -2.8678      2.00039
    264      -2.8462      2.00068
    265      -2.8310      2.00099
    266      -2.8111      2.00159
    267      -2.7861      2.00279
    268      -2.7253      2.00943
    269      -2.7094      2.01248
    270      -2.6981      2.01508
    271      -2.6323      2.03807
    272      -2.6009      2.05241
    273      -2.5902      2.05722
    274      -2.5570      2.06882
    275      -2.5214      2.06807
    276      -2.4824      2.03531
    277      -2.4781      2.02875
    278      -2.4356      1.92357
    279      -2.4313      1.90814
    280      -2.4045      1.79241
    281       2.9080     -0.00000
    282       3.5382      0.00000
    283       3.6292      0.00000
    284       3.7664      0.00000
    285       4.0566      0.00000
    286       4.2133      0.00000
    287       4.4466      0.00000
    288       4.6726      0.00000
    289       4.7105      0.00000
    290       4.7367      0.00000
    291       4.7988      0.00000
    292       4.8630      0.00000
    293       5.0398      0.00000
    294       5.1177      0.00000
    295       5.1974      0.00000
    296       5.3228      0.00000
    297       5.4436      0.00000
    298       5.5847      0.00000
    299       5.6432      0.00000
    300       5.6566      0.00000
    301       5.7774      0.00000
    302       5.7882      0.00000
    303       5.8249      0.00000
    304       5.8837      0.00000
    305       5.9407      0.00000
    306       5.9616      0.00000
    307       6.0241      0.00000
    308       6.0952      0.00000
    309       6.1615      0.00000
    310       6.2075      0.00000
    311       6.2202      0.00000
    312       6.2348      0.00000
    313       6.2764      0.00000
    314       6.3282      0.00000
    315       6.3885      0.00000
    316       6.4426      0.00000
    317       6.4922      0.00000
    318       6.5353      0.00000
    319       6.5855      0.00000
    320       6.6152      0.00000
    321       6.6453      0.00000
    322       6.6721      0.00000
    323       6.7142      0.00000
    324       6.7235      0.00000
    325       6.7674      0.00000
    326       6.8189      0.00000
    327       6.8362      0.00000
    328       6.8613      0.00000
    329       6.8676      0.00000
    330       6.9037      0.00000
    331       6.9257      0.00000
    332       6.9429      0.00000
    333       6.9702      0.00000
    334       6.9854      0.00000
    335       7.0182      0.00000
    336       7.0327      0.00000
    337       7.0671      0.00000
    338       7.0970      0.00000
    339       7.1369      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.2060      2.00000
      2     -21.6778      2.00000
      3     -21.5968      2.00000
      4     -21.5483      2.00000
      5     -21.5150      2.00000
      6     -21.4549      2.00000
      7     -21.4310      2.00000
      8     -21.3222      2.00000
      9     -21.2569      2.00000
     10     -21.2275      2.00000
     11     -21.2114      2.00000
     12     -21.2054      2.00000
     13     -21.1899      2.00000
     14     -21.1707      2.00000
     15     -21.1225      2.00000
     16     -21.1142      2.00000
     17     -21.1020      2.00000
     18     -20.9238      2.00000
     19     -20.8475      2.00000
     20     -20.8111      2.00000
     21     -20.7606      2.00000
     22     -20.7337      2.00000
     23     -20.6460      2.00000
     24     -20.5698      2.00000
     25     -20.5314      2.00000
     26     -20.4943      2.00000
     27     -20.4611      2.00000
     28     -20.4201      2.00000
     29     -20.4074      2.00000
     30     -20.3948      2.00000
     31     -20.3053      2.00000
     32     -20.2519      2.00000
     33     -20.1975      2.00000
     34     -20.1900      2.00000
     35     -20.1850      2.00000
     36     -20.1817      2.00000
     37     -20.1155      2.00000
     38     -20.0683      2.00000
     39     -20.0385      2.00000
     40     -20.0198      2.00000
     41     -19.9808      2.00000
     42     -19.9562      2.00000
     43     -19.9201      2.00000
     44     -19.8969      2.00000
     45     -19.8725      2.00000
     46     -19.8601      2.00000
     47     -19.8177      2.00000
     48     -19.8012      2.00000
     49     -19.7582      2.00000
     50     -19.7477      2.00000
     51     -19.7354      2.00000
     52     -19.7240      2.00000
     53     -19.7119      2.00000
     54     -19.7006      2.00000
     55     -19.6804      2.00000
     56     -19.6697      2.00000
     57     -19.6611      2.00000
     58     -19.6555      2.00000
     59     -19.6519      2.00000
     60     -19.6395      2.00000
     61     -19.6174      2.00000
     62     -19.6072      2.00000
     63     -19.6050      2.00000
     64     -19.6010      2.00000
     65     -19.5946      2.00000
     66     -19.5941      2.00000
     67     -19.5835      2.00000
     68     -19.5804      2.00000
     69     -19.5609      2.00000
     70     -19.3749      2.00000
     71     -11.3449      2.00000
     72     -11.2678      2.00000
     73     -11.0557      2.00000
     74     -10.9183      2.00000
     75     -10.7471      2.00000
     76     -10.6878      2.00000
     77     -10.5594      2.00000
     78     -10.4659      2.00000
     79     -10.4324      2.00000
     80     -10.3792      2.00000
     81     -10.3621      2.00000
     82     -10.3559      2.00000
     83     -10.3289      2.00000
     84     -10.3005      2.00000
     85      -9.9016      2.00000
     86      -9.8839      2.00000
     87      -9.7418      2.00000
     88      -9.6974      2.00000
     89      -9.3055      2.00000
     90      -9.1497      2.00000
     91      -9.1350      2.00000
     92      -9.0874      2.00000
     93      -9.0706      2.00000
     94      -9.0404      2.00000
     95      -8.9795      2.00000
     96      -8.9649      2.00000
     97      -8.9256      2.00000
     98      -8.7360      2.00000
     99      -8.7226      2.00000
    100      -8.5574      2.00000
    101      -8.5032      2.00000
    102      -8.4483      2.00000
    103      -8.4041      2.00000
    104      -8.3789      2.00000
    105      -8.3612      2.00000
    106      -8.2763      2.00000
    107      -8.2636      2.00000
    108      -8.2455      2.00000
    109      -8.2084      2.00000
    110      -8.0997      2.00000
    111      -7.9985      2.00000
    112      -7.9508      2.00000
    113      -7.9300      2.00000
    114      -7.8738      2.00000
    115      -7.8528      2.00000
    116      -7.8197      2.00000
    117      -7.7820      2.00000
    118      -7.7779      2.00000
    119      -7.7207      2.00000
    120      -7.6713      2.00000
    121      -7.6562      2.00000
    122      -7.6343      2.00000
    123      -7.6060      2.00000
    124      -7.5816      2.00000
    125      -7.5617      2.00000
    126      -7.5558      2.00000
    127      -7.5319      2.00000
    128      -7.5115      2.00000
    129      -7.5036      2.00000
    130      -7.4580      2.00000
    131      -7.4279      2.00000
    132      -7.4031      2.00000
    133      -7.3906      2.00000
    134      -7.3462      2.00000
    135      -7.2918      2.00000
    136      -7.2750      2.00000
    137      -7.2496      2.00000
    138      -7.1978      2.00000
    139      -6.9854      2.00000
    140      -6.9408      2.00000
    141      -6.7456      2.00000
    142      -6.3732      2.00000
    143      -6.0049      2.00000
    144      -5.8657      2.00000
    145      -5.7125      2.00000
    146      -5.6532      2.00000
    147      -5.5207      2.00000
    148      -5.4896      2.00000
    149      -5.4826      2.00000
    150      -5.4640      2.00000
    151      -5.4302      2.00000
    152      -5.4130      2.00000
    153      -5.3927      2.00000
    154      -5.3796      2.00000
    155      -5.3620      2.00000
    156      -5.3326      2.00000
    157      -5.3170      2.00000
    158      -5.2867      2.00000
    159      -5.2578      2.00000
    160      -5.2286      2.00000
    161      -5.2086      2.00000
    162      -5.1570      2.00000
    163      -5.1529      2.00000
    164      -5.0818      2.00000
    165      -5.0594      2.00000
    166      -5.0380      2.00000
    167      -5.0190      2.00000
    168      -5.0035      2.00000
    169      -4.9684      2.00000
    170      -4.9500      2.00000
    171      -4.9384      2.00000
    172      -4.9167      2.00000
    173      -4.8982      2.00000
    174      -4.8839      2.00000
    175      -4.8702      2.00000
    176      -4.8041      2.00000
    177      -4.7775      2.00000
    178      -4.7540      2.00000
    179      -4.7419      2.00000
    180      -4.7109      2.00000
    181      -4.6843      2.00000
    182      -4.6711      2.00000
    183      -4.6586      2.00000
    184      -4.6428      2.00000
    185      -4.6263      2.00000
    186      -4.6071      2.00000
    187      -4.5959      2.00000
    188      -4.5674      2.00000
    189      -4.5495      2.00000
    190      -4.5289      2.00000
    191      -4.4946      2.00000
    192      -4.4828      2.00000
    193      -4.4410      2.00000
    194      -4.4190      2.00000
    195      -4.4030      2.00000
    196      -4.3708      2.00000
    197      -4.3386      2.00000
    198      -4.3201      2.00000
    199      -4.2970      2.00000
    200      -4.2758      2.00000
    201      -4.2229      2.00000
    202      -4.1918      2.00000
    203      -4.1541      2.00000
    204      -4.1337      2.00000
    205      -4.1146      2.00000
    206      -4.1053      2.00000
    207      -4.0747      2.00000
    208      -4.0637      2.00000
    209      -4.0425      2.00000
    210      -4.0169      2.00000
    211      -4.0019      2.00000
    212      -3.9739      2.00000
    213      -3.9539      2.00000
    214      -3.9285      2.00000
    215      -3.9196      2.00000
    216      -3.8996      2.00000
    217      -3.8718      2.00000
    218      -3.8577      2.00000
    219      -3.8366      2.00000
    220      -3.8056      2.00000
    221      -3.8002      2.00000
    222      -3.7679      2.00000
    223      -3.7520      2.00000
    224      -3.7482      2.00000
    225      -3.7106      2.00000
    226      -3.6746      2.00000
    227      -3.6616      2.00000
    228      -3.6578      2.00000
    229      -3.6157      2.00000
    230      -3.5752      2.00000
    231      -3.5552      2.00000
    232      -3.5415      2.00000
    233      -3.5274      2.00000
    234      -3.5083      2.00000
    235      -3.4659      2.00000
    236      -3.4448      2.00000
    237      -3.4408      2.00000
    238      -3.4101      2.00000
    239      -3.3770      2.00000
    240      -3.3437      2.00000
    241      -3.3257      2.00000
    242      -3.2887      2.00000
    243      -3.2598      2.00000
    244      -3.2566      2.00000
    245      -3.2218      2.00000
    246      -3.2035      2.00000
    247      -3.1980      2.00000
    248      -3.1839      2.00000
    249      -3.1540      2.00000
    250      -3.1410      2.00000
    251      -3.1302      2.00000
    252      -3.1160      2.00000
    253      -3.0998      2.00000
    254      -3.0724      2.00000
    255      -3.0453      2.00000
    256      -3.0382      2.00000
    257      -3.0192      2.00000
    258      -2.9789      2.00001
    259      -2.9617      2.00003
    260      -2.9556      2.00003
    261      -2.9040      2.00014
    262      -2.8844      2.00025
    263      -2.8677      2.00039
    264      -2.8552      2.00054
    265      -2.8451      2.00069
    266      -2.8103      2.00162
    267      -2.7934      2.00237
    268      -2.7407      2.00707
    269      -2.7260      2.00930
    270      -2.6961      2.01558
    271      -2.6095      2.04843
    272      -2.5961      2.05460
    273      -2.5868      2.05866
    274      -2.5613      2.06776
    275      -2.5053      2.05970
    276      -2.4967      2.05243
    277      -2.4536      1.97786
    278      -2.4359      1.92444
    279      -2.4187      1.85846
    280      -2.4106      1.82227
    281       3.1215      0.00000
    282       3.3533      0.00000
    283       3.6039      0.00000
    284       3.6169      0.00000
    285       4.0868      0.00000
    286       4.2201      0.00000
    287       4.4058      0.00000
    288       4.6032      0.00000
    289       4.6889      0.00000
    290       4.7281      0.00000
    291       4.8384      0.00000
    292       4.9598      0.00000
    293       5.0947      0.00000
    294       5.1334      0.00000
    295       5.2825      0.00000
    296       5.3364      0.00000
    297       5.4808      0.00000
    298       5.5599      0.00000
    299       5.6344      0.00000
    300       5.6740      0.00000
    301       5.7284      0.00000
    302       5.7460      0.00000
    303       5.7845      0.00000
    304       5.8597      0.00000
    305       5.9129      0.00000
    306       5.9575      0.00000
    307       6.0176      0.00000
    308       6.0707      0.00000
    309       6.1153      0.00000
    310       6.1649      0.00000
    311       6.2226      0.00000
    312       6.2731      0.00000
    313       6.3049      0.00000
    314       6.4124      0.00000
    315       6.4553      0.00000
    316       6.4774      0.00000
    317       6.5050      0.00000
    318       6.5127      0.00000
    319       6.5575      0.00000
    320       6.5648      0.00000
    321       6.5915      0.00000
    322       6.6778      0.00000
    323       6.6884      0.00000
    324       6.7196      0.00000
    325       6.7257      0.00000
    326       6.7695      0.00000
    327       6.8369      0.00000
    328       6.8630      0.00000
    329       6.8791      0.00000
    330       6.9088      0.00000
    331       6.9342      0.00000
    332       6.9761      0.00000
    333       6.9980      0.00000
    334       7.0168      0.00000
    335       7.0468      0.00000
    336       7.0920      0.00000
    337       7.1263      0.00000
    338       7.1517      0.00000
    339       7.1893      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1882      2.00000
      2     -21.7054      2.00000
      3     -21.5536      2.00000
      4     -21.5331      2.00000
      5     -21.4795      2.00000
      6     -21.4337      2.00000
      7     -21.4033      2.00000
      8     -21.3802      2.00000
      9     -21.3660      2.00000
     10     -21.3411      2.00000
     11     -21.2799      2.00000
     12     -21.2467      2.00000
     13     -21.1620      2.00000
     14     -21.1218      2.00000
     15     -21.0849      2.00000
     16     -21.0538      2.00000
     17     -21.0024      2.00000
     18     -20.9305      2.00000
     19     -20.9048      2.00000
     20     -20.8033      2.00000
     21     -20.7737      2.00000
     22     -20.7635      2.00000
     23     -20.6608      2.00000
     24     -20.5770      2.00000
     25     -20.5490      2.00000
     26     -20.5241      2.00000
     27     -20.4515      2.00000
     28     -20.4126      2.00000
     29     -20.3472      2.00000
     30     -20.3037      2.00000
     31     -20.2716      2.00000
     32     -20.2497      2.00000
     33     -20.2218      2.00000
     34     -20.1838      2.00000
     35     -20.1520      2.00000
     36     -20.1033      2.00000
     37     -20.0669      2.00000
     38     -20.0240      2.00000
     39     -20.0147      2.00000
     40     -19.9988      2.00000
     41     -19.9961      2.00000
     42     -19.9888      2.00000
     43     -19.9581      2.00000
     44     -19.9465      2.00000
     45     -19.8808      2.00000
     46     -19.8609      2.00000
     47     -19.8546      2.00000
     48     -19.7988      2.00000
     49     -19.7895      2.00000
     50     -19.7691      2.00000
     51     -19.7275      2.00000
     52     -19.7220      2.00000
     53     -19.7114      2.00000
     54     -19.7042      2.00000
     55     -19.6791      2.00000
     56     -19.6768      2.00000
     57     -19.6677      2.00000
     58     -19.6633      2.00000
     59     -19.6441      2.00000
     60     -19.6408      2.00000
     61     -19.6347      2.00000
     62     -19.6214      2.00000
     63     -19.6163      2.00000
     64     -19.6074      2.00000
     65     -19.5982      2.00000
     66     -19.5867      2.00000
     67     -19.5851      2.00000
     68     -19.5816      2.00000
     69     -19.5735      2.00000
     70     -19.3713      2.00000
     71     -11.1936      2.00000
     72     -11.0288      2.00000
     73     -10.9646      2.00000
     74     -10.9319      2.00000
     75     -10.9176      2.00000
     76     -10.7430      2.00000
     77     -10.6991      2.00000
     78     -10.6555      2.00000
     79     -10.6239      2.00000
     80     -10.5678      2.00000
     81     -10.3575      2.00000
     82     -10.2622      2.00000
     83     -10.2011      2.00000
     84     -10.1622      2.00000
     85      -9.8305      2.00000
     86      -9.8238      2.00000
     87      -9.7389      2.00000
     88      -9.5911      2.00000
     89      -9.3728      2.00000
     90      -9.2990      2.00000
     91      -9.2793      2.00000
     92      -9.1351      2.00000
     93      -9.0526      2.00000
     94      -8.9599      2.00000
     95      -8.9296      2.00000
     96      -8.8704      2.00000
     97      -8.7782      2.00000
     98      -8.6918      2.00000
     99      -8.6269      2.00000
    100      -8.6165      2.00000
    101      -8.5693      2.00000
    102      -8.5023      2.00000
    103      -8.4308      2.00000
    104      -8.4037      2.00000
    105      -8.3740      2.00000
    106      -8.3168      2.00000
    107      -8.2827      2.00000
    108      -8.2756      2.00000
    109      -8.2408      2.00000
    110      -8.0984      2.00000
    111      -8.0324      2.00000
    112      -7.9452      2.00000
    113      -7.8934      2.00000
    114      -7.8886      2.00000
    115      -7.7835      2.00000
    116      -7.7515      2.00000
    117      -7.7460      2.00000
    118      -7.7333      2.00000
    119      -7.7191      2.00000
    120      -7.6844      2.00000
    121      -7.6601      2.00000
    122      -7.6508      2.00000
    123      -7.6215      2.00000
    124      -7.6028      2.00000
    125      -7.5707      2.00000
    126      -7.5431      2.00000
    127      -7.5137      2.00000
    128      -7.4984      2.00000
    129      -7.4931      2.00000
    130      -7.4652      2.00000
    131      -7.4555      2.00000
    132      -7.4087      2.00000
    133      -7.3931      2.00000
    134      -7.3464      2.00000
    135      -7.3303      2.00000
    136      -7.2925      2.00000
    137      -7.2716      2.00000
    138      -7.2431      2.00000
    139      -6.9790      2.00000
    140      -6.8953      2.00000
    141      -6.7448      2.00000
    142      -6.4266      2.00000
    143      -5.9572      2.00000
    144      -5.8699      2.00000
    145      -5.6939      2.00000
    146      -5.6446      2.00000
    147      -5.5542      2.00000
    148      -5.5408      2.00000
    149      -5.5379      2.00000
    150      -5.4718      2.00000
    151      -5.4464      2.00000
    152      -5.3891      2.00000
    153      -5.3870      2.00000
    154      -5.3480      2.00000
    155      -5.3144      2.00000
    156      -5.2871      2.00000
    157      -5.2681      2.00000
    158      -5.2459      2.00000
    159      -5.2311      2.00000
    160      -5.1980      2.00000
    161      -5.1823      2.00000
    162      -5.1707      2.00000
    163      -5.1332      2.00000
    164      -5.1109      2.00000
    165      -5.0789      2.00000
    166      -5.0607      2.00000
    167      -5.0463      2.00000
    168      -5.0044      2.00000
    169      -4.9987      2.00000
    170      -4.9812      2.00000
    171      -4.9797      2.00000
    172      -4.9334      2.00000
    173      -4.9076      2.00000
    174      -4.8605      2.00000
    175      -4.8370      2.00000
    176      -4.8162      2.00000
    177      -4.7618      2.00000
    178      -4.7566      2.00000
    179      -4.7438      2.00000
    180      -4.7274      2.00000
    181      -4.6947      2.00000
    182      -4.6809      2.00000
    183      -4.6771      2.00000
    184      -4.6484      2.00000
    185      -4.6410      2.00000
    186      -4.6157      2.00000
    187      -4.5961      2.00000
    188      -4.5779      2.00000
    189      -4.5399      2.00000
    190      -4.5246      2.00000
    191      -4.5117      2.00000
    192      -4.4613      2.00000
    193      -4.4464      2.00000
    194      -4.4084      2.00000
    195      -4.3774      2.00000
    196      -4.3253      2.00000
    197      -4.3175      2.00000
    198      -4.2870      2.00000
    199      -4.2677      2.00000
    200      -4.2118      2.00000
    201      -4.1999      2.00000
    202      -4.1758      2.00000
    203      -4.1357      2.00000
    204      -4.1302      2.00000
    205      -4.1115      2.00000
    206      -4.1045      2.00000
    207      -4.0782      2.00000
    208      -4.0560      2.00000
    209      -4.0468      2.00000
    210      -4.0118      2.00000
    211      -4.0034      2.00000
    212      -3.9888      2.00000
    213      -3.9538      2.00000
    214      -3.9461      2.00000
    215      -3.9014      2.00000
    216      -3.8781      2.00000
    217      -3.8719      2.00000
    218      -3.8549      2.00000
    219      -3.8142      2.00000
    220      -3.8088      2.00000
    221      -3.7821      2.00000
    222      -3.7597      2.00000
    223      -3.7483      2.00000
    224      -3.7412      2.00000
    225      -3.7324      2.00000
    226      -3.7084      2.00000
    227      -3.6855      2.00000
    228      -3.6820      2.00000
    229      -3.6514      2.00000
    230      -3.6422      2.00000
    231      -3.6246      2.00000
    232      -3.5972      2.00000
    233      -3.5496      2.00000
    234      -3.5226      2.00000
    235      -3.4823      2.00000
    236      -3.4574      2.00000
    237      -3.4499      2.00000
    238      -3.4215      2.00000
    239      -3.3942      2.00000
    240      -3.3589      2.00000
    241      -3.3394      2.00000
    242      -3.3006      2.00000
    243      -3.2789      2.00000
    244      -3.2723      2.00000
    245      -3.2638      2.00000
    246      -3.1967      2.00000
    247      -3.1695      2.00000
    248      -3.1473      2.00000
    249      -3.1390      2.00000
    250      -3.1317      2.00000
    251      -3.1066      2.00000
    252      -3.0643      2.00000
    253      -3.0435      2.00000
    254      -3.0243      2.00000
    255      -2.9991      2.00001
    256      -2.9878      2.00001
    257      -2.9748      2.00002
    258      -2.9656      2.00002
    259      -2.9385      2.00005
    260      -2.9342      2.00006
    261      -2.9137      2.00011
    262      -2.8897      2.00021
    263      -2.8790      2.00029
    264      -2.8666      2.00040
    265      -2.8521      2.00058
    266      -2.8238      2.00117
    267      -2.7886      2.00264
    268      -2.7543      2.00543
    269      -2.7176      2.01081
    270      -2.6966      2.01545
    271      -2.6527      2.02955
    272      -2.6155      2.04569
    273      -2.5684      2.06565
    274      -2.5325      2.07053
    275      -2.5216      2.06815
    276      -2.5195      2.06741
    277      -2.4845      2.03830
    278      -2.4761      2.02553
    279      -2.4383      1.93249
    280      -2.4254      1.88607
    281       3.3097      0.00000
    282       3.6115      0.00000
    283       3.9159      0.00000
    284       3.9999      0.00000
    285       4.0337      0.00000
    286       4.0615      0.00000
    287       4.1387      0.00000
    288       4.2346      0.00000
    289       4.5035      0.00000
    290       4.6080      0.00000
    291       4.7150      0.00000
    292       4.7718      0.00000
    293       4.9218      0.00000
    294       5.0446      0.00000
    295       5.2158      0.00000
    296       5.2649      0.00000
    297       5.3552      0.00000
    298       5.3958      0.00000
    299       5.4545      0.00000
    300       5.5479      0.00000
    301       5.6339      0.00000
    302       5.6960      0.00000
    303       5.8605      0.00000
    304       5.9557      0.00000
    305       6.0225      0.00000
    306       6.1177      0.00000
    307       6.1714      0.00000
    308       6.2086      0.00000
    309       6.2448      0.00000
    310       6.3267      0.00000
    311       6.3571      0.00000
    312       6.4162      0.00000
    313       6.4467      0.00000
    314       6.4713      0.00000
    315       6.4970      0.00000
    316       6.5415      0.00000
    317       6.5723      0.00000
    318       6.6043      0.00000
    319       6.6543      0.00000
    320       6.6712      0.00000
    321       6.6875      0.00000
    322       6.7529      0.00000
    323       6.7675      0.00000
    324       6.8113      0.00000
    325       6.8378      0.00000
    326       6.8642      0.00000
    327       6.8814      0.00000
    328       6.9002      0.00000
    329       6.9309      0.00000
    330       6.9426      0.00000
    331       6.9552      0.00000
    332       6.9980      0.00000
    333       7.0001      0.00000
    334       7.0302      0.00000
    335       7.0450      0.00000
    336       7.0681      0.00000
    337       7.1195      0.00000
    338       7.1403      0.00000
    339       7.1830      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
 19.185  26.771  -0.002  -0.000  -0.001  -0.003  -0.000  -0.002
 26.771  37.363  -0.002  -0.000  -0.001  -0.004  -0.001  -0.002
 -0.002  -0.002   4.280  -0.000   0.000   7.981  -0.000   0.000
 -0.000  -0.000  -0.000   4.279  -0.000  -0.000   7.981  -0.000
 -0.001  -0.001   0.000  -0.000   4.279   0.000  -0.000   7.981
 -0.003  -0.004   7.981  -0.000   0.000  14.894  -0.001   0.000
 -0.000  -0.001  -0.000   7.981  -0.000  -0.001  14.894  -0.001
 -0.002  -0.002   0.000  -0.000   7.981   0.000  -0.001  14.894
 total augmentation occupancy for first ion, spin component:           1
 13.356  -7.077   0.204   0.021   0.075  -0.083  -0.010  -0.033
 -7.077   3.881  -0.122  -0.014  -0.043   0.048   0.006   0.019
  0.204  -0.122   5.981   0.059  -0.117  -1.969  -0.016   0.045
  0.021  -0.014   0.059   6.439   0.020  -0.016  -2.146  -0.008
  0.075  -0.043  -0.117   0.020   5.973   0.045  -0.008  -1.963
 -0.083   0.048  -1.969  -0.016   0.045   0.668   0.005  -0.017
 -0.010   0.006  -0.016  -2.146  -0.008   0.005   0.735   0.003
 -0.033   0.019   0.045  -0.008  -1.963  -0.017   0.003   0.665


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57510.75499 57425.78809-68897.73250    16.67272   302.34671  -163.19475
  Hartree 67600.75219 67199.40701-56755.63658    36.94007   299.35236   -45.65651
  E(xc)   -2610.95001 -2609.29339 -2610.72792     0.81715    -0.14671    -0.36743
  Local  ************************117761.90396   -29.49942  -604.85014   163.61877
  n-local  -803.46321  -795.29637  -779.39869    -9.05048    -0.87276    -4.50736
  augment   336.90165   331.34867   328.90996    -0.38244     0.31404     3.26351
  Kinetic 10555.81561 10466.79841 10427.05312    -8.34149     3.82141    48.69917
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -16.7273537    -25.8175883    -42.0314534      7.1561128     -0.0350781      1.8553943
  in kB      -12.0477366    -18.5949020    -30.2728028      5.1541304     -0.0252647      1.3363322
  external PRESSURE =     -20.3051471 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2224.50
      direct lattice vectors                 reciprocal lattice vectors
     9.744320000  0.000000000  0.000000000     0.102623888  0.000000000  0.000000000
     0.000000000  9.744320000  0.000000000     0.000000000  0.102623888  0.000000000
     0.000000000  0.000000000 23.427680000     0.000000000  0.000000000  0.042684551

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.507E+01 0.108E+02 0.738E+02   -.468E+01 -.100E+02 -.737E+02   -.426E+00 -.686E+00 -.236E-01   0.198E-03 -.204E-03 -.680E-03
   0.217E+01 0.776E+01 0.231E+03   -.231E+01 -.753E+01 -.231E+03   0.719E-01 -.277E+00 -.369E+00   0.510E-03 -.116E-03 0.197E-03
   0.386E+02 0.578E+02 -.456E+03   -.387E+02 -.588E+02 0.456E+03   0.110E-01 0.997E+00 -.716E-01   0.248E-03 -.244E-05 0.153E-03
   0.218E+01 -.919E+01 0.508E+03   -.254E+01 0.119E+02 -.509E+03   0.338E+00 -.270E+01 0.138E+01   0.137E-03 -.155E-03 0.645E-03
   0.190E+02 -.199E+01 -.750E+02   -.162E+02 0.277E+01 0.756E+02   -.304E+01 -.465E+00 -.132E+01   -.322E-03 -.361E-03 -.532E-03
   0.816E+01 0.267E+00 0.375E+03   -.795E+01 -.955E-01 -.375E+03   -.201E+00 -.157E+00 0.192E+00   0.209E-03 -.147E-03 0.110E-02
   -.120E+02 0.845E+01 -.214E+03   0.584E+01 -.552E+01 0.216E+03   0.610E+01 -.287E+01 -.122E+01   0.930E-03 0.262E-03 -.169E-03
   0.318E+00 0.176E+00 0.747E+02   -.331E+00 -.280E+00 -.748E+02   -.324E-01 -.651E-01 0.930E-01   0.435E-03 0.249E-03 -.754E-03
   -.359E+00 0.570E+01 0.228E+03   0.333E+00 -.532E+01 -.228E+03   0.420E-01 -.357E+00 -.288E+00   0.570E-03 0.121E-03 0.234E-03
   0.251E+02 -.601E+02 -.440E+03   -.258E+02 0.600E+02 0.441E+03   0.671E+00 0.228E+00 -.861E+00   0.342E-03 -.154E-03 0.612E-04
   0.301E+01 -.144E+02 0.509E+03   -.323E+01 0.170E+02 -.511E+03   0.240E+00 -.260E+01 0.153E+01   0.179E-03 0.396E-03 0.438E-03
   0.130E+02 0.510E+01 -.101E+03   -.124E+02 -.510E+01 0.100E+03   -.422E+00 0.189E-01 0.433E+00   -.645E-04 0.111E-03 -.354E-03
   0.662E+01 -.219E+01 0.374E+03   -.654E+01 0.217E+01 -.374E+03   -.887E-01 -.274E-01 0.263E+00   0.305E-03 0.139E-03 0.920E-03
   -.827E+00 0.127E+02 -.274E+03   0.156E+01 -.128E+02 0.275E+03   -.639E+00 -.108E-01 -.695E+00   0.467E-03 -.153E-03 -.507E-03
   -.419E+01 -.173E+01 0.805E+02   0.431E+01 0.123E+01 -.809E+02   -.569E-01 0.416E+00 0.243E+00   -.166E-03 -.161E-03 -.363E-03
   -.634E+01 0.638E+01 0.227E+03   0.634E+01 -.605E+01 -.227E+03   0.680E-01 -.329E+00 0.179E+00   -.488E-03 -.611E-04 0.387E-03
   -.422E+02 0.918E+02 -.489E+03   0.394E+02 -.876E+02 0.486E+03   0.282E+01 -.417E+01 0.241E+01   -.206E-03 0.266E-03 -.103E-03
   -.579E+01 -.437E+01 0.511E+03   0.535E+01 0.719E+01 -.512E+03   0.451E+00 -.279E+01 0.152E+01   -.129E-03 -.366E-03 0.108E-02
   0.107E+01 -.157E+02 -.666E+02   -.153E+01 0.170E+02 0.661E+02   0.232E+00 -.414E+00 0.172E+00   0.741E-04 0.257E-04 -.655E-03
   -.122E+01 0.641E+00 0.381E+03   0.127E+01 -.685E+00 -.380E+03   -.132E-01 0.474E-01 -.443E+00   -.178E-03 -.263E-03 0.946E-03
   -.912E+01 -.211E+02 -.226E+03   0.116E+02 0.211E+02 0.224E+03   -.241E+01 0.108E+00 0.149E+01   -.577E-03 0.469E-04 -.235E-03
   -.321E+01 -.846E+01 0.744E+02   0.304E+01 0.749E+01 -.741E+02   0.115E+00 0.896E+00 -.225E+00   -.308E-03 0.115E-03 -.251E-03
   0.296E-01 0.450E+01 0.232E+03   0.260E+00 -.429E+01 -.232E+03   -.292E+00 -.178E+00 0.184E+00   -.466E-03 -.181E-04 0.464E-03
   -.212E+02 -.759E+02 -.458E+03   0.181E+02 0.773E+02 0.463E+03   0.322E+01 -.140E+01 -.502E+01   -.320E-03 -.506E-03 0.603E-05
   -.654E+01 -.672E+01 0.512E+03   0.595E+01 0.951E+01 -.514E+03   0.586E+00 -.278E+01 0.153E+01   -.351E-03 0.489E-03 0.704E-03
   -.476E+01 0.279E+01 -.104E+03   0.374E+01 -.430E+01 0.102E+03   0.135E+01 0.840E+00 0.236E+01   0.906E-04 0.300E-04 -.795E-03
   -.262E+01 -.648E+01 0.385E+03   0.241E+01 0.607E+01 -.385E+03   0.206E+00 0.394E+00 -.206E+00   -.219E-03 0.328E-03 0.783E-03
   -.287E+02 0.181E+02 -.280E+03   0.250E+02 -.182E+02 0.279E+03   0.369E+01 0.263E+00 0.815E+00   -.489E-03 0.363E-04 -.486E-03
   -.278E+02 0.253E+02 -.544E+03   0.314E+02 -.250E+02 0.541E+03   -.353E+01 -.285E+00 0.284E+01   -.220E-03 -.163E-04 0.420E-03
   -.314E+01 0.642E+02 -.569E+03   0.810E+00 -.634E+02 0.566E+03   0.227E+01 -.787E+00 0.312E+01   0.190E-03 0.460E-03 0.354E-03
   0.292E+02 -.229E+02 -.548E+03   -.242E+02 0.223E+02 0.552E+03   -.467E+01 0.541E+00 -.378E+01   0.127E-03 -.468E-03 0.456E-03
   0.762E+02 -.479E+02 0.903E+03   -.960E+02 0.410E+02 -.928E+03   0.198E+02 0.689E+01 0.254E+02   0.436E-03 -.401E-04 0.160E-03
   0.543E+02 -.260E+02 -.114E+03   -.646E+02 0.381E+02 0.127E+03   0.101E+02 -.121E+02 -.130E+02   -.135E-03 -.103E-03 -.772E-03
   0.108E+03 0.538E+01 0.458E+03   -.132E+03 -.710E+01 -.457E+03   0.240E+02 0.176E+01 -.442E+00   0.676E-03 -.422E-03 0.713E-03
   0.764E+02 0.101E+03 -.338E+03   -.837E+02 -.112E+03 0.319E+03   0.733E+01 0.109E+02 0.195E+02   0.822E-03 -.207E-03 -.464E-03
   -.382E+02 0.794E+02 0.863E+03   0.317E+02 -.109E+03 -.848E+03   0.656E+01 0.291E+02 -.146E+02   0.708E-04 -.711E-03 0.231E-03
   -.614E+02 -.288E+02 0.710E+02   0.799E+02 0.383E+02 -.799E+02   -.185E+02 -.960E+01 0.885E+01   0.315E-03 -.540E-03 -.889E-03
   -.858E+02 0.655E+01 0.448E+03   0.107E+03 -.912E+01 -.447E+03   -.212E+02 0.246E+01 -.257E+00   0.480E-03 0.823E-04 0.113E-02
   0.162E+02 -.236E+02 -.627E+03   -.736E+01 0.102E+02 0.646E+03   -.882E+01 0.133E+02 -.185E+02   0.698E-03 0.487E-03 0.392E-03
   0.168E+02 0.974E+02 0.708E+03   -.205E+02 -.120E+03 -.713E+03   0.371E+01 0.230E+02 0.415E+01   -.272E-03 -.656E-03 0.175E-02
   0.585E+02 -.720E+01 -.934E+02   -.725E+02 0.449E+01 0.775E+02   0.135E+02 0.202E+01 0.172E+02   0.119E-02 0.835E-04 -.106E-02
   0.167E+02 -.937E+02 0.641E+03   -.184E+02 0.115E+03 -.636E+03   0.170E+01 -.212E+02 -.465E+01   0.427E-03 -.960E-04 0.127E-02
   0.491E+02 -.773E+02 -.321E+03   -.541E+02 0.930E+02 0.338E+03   0.500E+01 -.158E+02 -.170E+02   0.257E-03 -.426E-04 -.985E-04
   -.215E+02 0.974E+02 0.160E+03   0.283E+02 -.119E+03 -.151E+03   -.677E+01 0.217E+02 -.904E+01   0.954E-03 -.515E-04 -.599E-03
   0.774E+02 0.876E+02 -.856E+03   -.805E+02 -.709E+02 0.886E+03   0.312E+01 -.167E+02 -.302E+02   -.158E-03 0.352E-03 0.235E-04
   -.251E+02 -.455E+02 0.303E+03   0.316E+02 0.586E+02 -.313E+03   -.653E+01 -.131E+02 0.106E+02   -.687E-04 -.223E-03 -.131E-03
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 -----------------------------------------------------------------------------------------------
   -.986E+02 -.784E+02 0.534E+02   0.895E-12 -.156E-12 -.568E-12   0.986E+02 0.784E+02 -.533E+02   0.153E-02 -.256E-02 0.143E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.20464      1.27146      9.04671        -0.039704      0.033942      0.039164
      3.59852      1.21201      7.19910        -0.068663     -0.054237      0.022390
      2.94145      0.86500     14.26228        -0.005776     -0.003199      0.118552
      0.93550      3.87752      3.50982        -0.017915     -0.010239      0.085940
      0.86725      3.72603     10.84013        -0.162672      0.310059     -0.698163
      3.38170      3.61775      5.35951         0.015215      0.014735      0.067317
      3.33617      3.38464     12.57337        -0.024396      0.055204      0.050545
      1.21249      6.15458      8.95201        -0.045352     -0.168675      0.085865
      3.65594      6.08705      7.18763         0.016841      0.022124      0.116095
      3.07801      5.78973     14.37220        -0.012223      0.075946      0.011640
      1.06302      8.73520      3.43736         0.016694     -0.008786      0.088799
      0.81718      8.54004     10.86348         0.191837      0.016360     -0.118890
      3.46113      8.49872      5.35635        -0.001536     -0.049046      0.090280
      3.31707      8.19993     12.62203         0.089745     -0.082479     -0.082880
      6.04509      1.69179      9.06343         0.059675     -0.090948     -0.233351
      8.42924      0.96791      7.22369         0.072984     -0.004033     -0.013015
      7.88113      1.22260     14.48178         0.091608      0.008611     -0.031543
      5.77098      3.59982      3.48316         0.014226      0.023333      0.071609
      5.80366      4.14238     10.80307        -0.222906      0.903384     -0.332105
      8.20936      3.39079      5.37960         0.035525      0.002451      0.098755
      8.12306      3.45203     12.55793         0.076142      0.078947      0.144831
      6.11699      6.61877      9.02632        -0.053660     -0.075238      0.105498
      8.49158      5.89577      7.15046        -0.003239      0.030378      0.088294
      7.92548      6.45086     15.32250         0.127888      0.047185      0.083573
      5.84218      8.47711      3.46119         0.000541      0.012454      0.079799
      5.70641      9.01642     10.85556         0.330934     -0.667633      0.496531
      8.30775      8.28976      5.30811         0.003457     -0.014387      0.115174
      8.14275      8.34696     12.78079         0.054727      0.158627     -0.013494
      9.38445      3.80452     15.24980         0.050585     -0.003301      0.007760
      5.24125      2.20543     15.29033        -0.055017     -0.018670     -0.075996
      5.81753      4.91268     16.84573         0.307106     -0.009362      0.184552
      0.65333      0.17188      2.42458        -0.009694     -0.011848     -0.031851
      0.74994      0.30361     10.27605        -0.132537      0.029739     -0.125156
      2.89341      2.36961      6.29161        -0.002301      0.038708     -0.018032
      2.95994      1.81025     12.92023         0.011119     -0.019661      0.005261
      1.46045      2.64167      2.52413         0.009317      0.008437     -0.041753
      1.47769      2.71859      9.72552        -0.040963     -0.109899     -0.076259
      4.03057      4.79419      6.27937         0.010247     -0.109756     -0.059878
      3.41669      4.27545     13.93747         0.007884     -0.045306     -0.048728
      4.48867      3.03385      4.31613         0.055426     -0.022386     -0.048166
      4.32554      3.67707     11.26406        -0.431216     -0.687249      1.222628
      2.12600      4.26732      4.55778        -0.071836      0.018968     -0.051727
      1.88933      3.95019     12.04108        -0.031988     -0.018849     -0.014537
      2.56083      0.70821      8.35057         0.041663     -0.001229     -0.028843
      1.45368      0.70977     14.91606        -0.008341     -0.015136     -0.075782
      0.09234      1.43359      7.87808        -0.024044      0.027294     -0.042219
      8.73063      2.27400     15.43380        -0.063518     -0.011216     -0.016506
      0.45069      5.09392      2.57366         0.006924     -0.002549     -0.017973
      0.64666      5.15975     10.10701        -0.246537      0.122884     -0.334395
      2.96019      7.25541      6.28748        -0.024041      0.083975     -0.068183
      3.61901      6.69501     13.12130        -0.048463      0.020114      0.024988
      1.57142      7.45479      2.50207         0.003221     -0.011852     -0.032911
      1.35941      7.60751      9.65855        -0.022639      0.103149      0.101897
      4.06550      9.69238      6.28906         0.018664     -0.061473     -0.039950
      3.64145      9.19394     13.87178        -0.027708      0.034487      0.012019
      4.59993      7.91068      4.35144         0.057566      0.008010     -0.043210
      4.24174      8.50351     11.33393         0.284863      0.199943     -0.299488
      2.23129      9.13437      4.50555        -0.068146      0.022088     -0.052546
      1.77270      8.46929     12.17834         0.035339     -0.030203      0.060184
      2.65578      5.64968      8.40041         0.023148      0.022379     -0.052704
      0.23574      6.28246      7.66394         0.010174      0.048898     -0.049785
      9.00197      5.29458     15.89924         0.027440     -0.112752     -0.015878
      5.39286      9.64919      2.45196         0.026043     -0.018806     -0.027084
      5.56414      0.80571     10.34677         0.083611     -0.042596      0.250113
      7.92117      1.92295      6.01240        -0.024933      0.060571     -0.023672
      7.60024      1.97819     13.04862        -0.023090     -0.048802      0.004074
      6.29447      2.33133      2.54012        -0.008444     -0.005504     -0.031702
      6.37552      3.18754      9.61375         0.067641     -0.052561      0.206587
      8.52188      4.35878      6.64657        -0.009516     -0.108792     -0.088917
      8.93796      4.19794     13.73147        -0.024126     -0.031654     -0.059621
      9.45771      3.23266      4.35854         0.092203     -0.017062     -0.078236
      9.17844      3.20512     11.41567         1.070514     -0.342932     -1.707045
      6.93539      3.97313      4.56129        -0.069518      0.019445     -0.051005
      6.84061      4.26556     12.05126        -0.038845      0.029098      0.009297
      7.34988      0.97375      8.43341        -0.100318      0.029917      0.071355
      6.46254      1.06055     15.30793         0.090948     -0.061945     -0.004778
      4.90850      1.83569      7.92020         0.045350      0.017335      0.059929
      3.79762      1.49384     15.51924        -0.058646     -0.067744     -0.021503
      5.35614      4.78866      2.48025         0.012943      0.009693     -0.044870
      5.68422      5.66589     10.26642        -0.204641      0.034233     -0.329999
      8.00619      6.80270      5.89388        -0.017607      0.078140     -0.068403
      8.05350      7.01653     13.76136        -0.033754     -0.036540      0.009827
      6.33458      7.19421      2.52223         0.011908      0.003675     -0.029272
      6.27448      8.11851      9.63065        -0.015669      0.125275     -0.046351
      8.62408      9.22829      6.60010         0.004407     -0.069372     -0.055458
      8.57161      9.55187     13.94141        -0.031776      0.016551     -0.033309
      9.55504      8.15649      4.28762         0.093090     -0.006008     -0.071758
      9.08290      8.09782     11.38952        -1.004260      0.284563      2.116884
      7.03777      8.88650      4.49301        -0.084807      0.050277     -0.074193
      6.71075      8.84661     12.16714        -0.021676      0.010749     -0.001295
      7.51958      6.08489      8.43223        -0.006404     -0.012504     -0.023649
      6.47271      5.76382     15.58320        -0.103250     -0.064242     -0.020704
      5.02470      6.66391      7.83341        -0.031429      0.017815     -0.079585
      3.94400      5.90764     15.75727        -0.107474      0.151265      0.085902
      5.37540      3.41574     16.34221         0.072100     -0.016380      0.011560
      5.25265      2.70678     13.71486         0.055123      0.003426     -0.132572
      8.18084      7.66689     16.39932         0.069709     -0.029214      0.001724
      1.17101      3.60916     15.76468        -0.106690      0.056478     -0.024582
      1.56329      6.34078     14.64377         0.096637      0.026412     -0.171393
      7.07200      4.55598     17.91987        -0.039283      0.085514     -0.172276
      4.77573      5.63404     17.93037         0.276958      0.057471      0.621893
      0.96103      1.11568      2.52083        -0.000454     -0.003116      0.004831
      1.90207      2.92574      1.70741         0.006945     -0.011942      0.017887
      0.89076      5.98822      2.57460        -0.000393     -0.007881      0.010090
      2.00258      7.70348      1.66802         0.001013     -0.010162      0.033704
      5.72800      0.84158      2.53904         0.001733     -0.012831     -0.012828
      6.67070      2.59686      1.68494         0.001532     -0.005842      0.022601
      5.73064      5.71084      2.54542         0.006034     -0.006392      0.007374
      6.72419      7.44694      1.66909         0.008008     -0.013585      0.029832
      5.95303      2.26467     13.18163        -0.009203      0.044043      0.022055
      0.76589      0.15015     14.50136         0.053197      0.043381      0.008805
      7.55860      8.41105     16.36259        -0.004029      0.061008      0.015242
      1.45219      2.67197     15.79376         0.013814     -0.006005      0.000061
      1.09493      6.00033     15.42461        -0.125089     -0.018018      0.113380
      7.84123      5.15251     17.88937         0.007105     -0.106218     -0.042498
      5.18143      5.66633     18.82595        -0.177455     -0.110784     -0.472854
      3.59712      6.36765     16.54294         0.022521     -0.022116     -0.127638
 -----------------------------------------------------------------------------------
    total drift:                               -0.006008     -0.010923      0.052281


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.4234550930 eV

  energy  without entropy=     -846.5648743922  energy(sigma->0) =     -846.47059486
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.517   2.115
    2        0.619   0.978   0.513   2.110
    3        0.630   0.980   0.497   2.107
    4        0.627   0.982   0.504   2.113
    5        0.624   0.998   0.532   2.155
    6        0.619   0.975   0.509   2.103
    7        0.607   0.930   0.475   2.012
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.631   0.991   0.505   2.128
   11        0.627   0.983   0.505   2.115
   12        0.621   0.985   0.519   2.124
   13        0.619   0.974   0.508   2.102
   14        0.626   0.995   0.523   2.144
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.618   0.944   0.469   2.031
   18        0.629   0.982   0.501   2.112
   19        0.623   0.988   0.520   2.131
   20        0.617   0.981   0.520   2.118
   21        0.636   1.033   0.559   2.228
   22        0.619   0.988   0.526   2.133
   23        0.621   0.988   0.524   2.133
   24        0.618   0.938   0.463   2.019
   25        0.629   0.983   0.501   2.112
   26        0.615   0.966   0.503   2.085
   27        0.617   0.981   0.519   2.116
   28        0.598   0.882   0.424   1.903
   29        0.622   0.952   0.471   2.044
   30        0.623   0.970   0.492   2.085
   31        0.609   0.919   0.450   1.978
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.237
   34        1.234   2.988   0.006   4.228
   35        1.237   2.973   0.006   4.216
   36        1.238   2.972   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.232   2.996   0.005   4.234
   39        1.237   3.006   0.006   4.249
   40        1.235   2.990   0.006   4.230
   41        1.234   2.979   0.005   4.218
   42        1.234   2.991   0.005   4.230
   43        1.239   3.005   0.006   4.249
   44        1.235   2.992   0.006   4.232
   45        1.239   2.968   0.010   4.217
   46        1.230   3.006   0.005   4.241
   47        1.236   2.959   0.006   4.201
   48        1.239   2.972   0.009   4.220
   49        1.232   2.999   0.005   4.236
   50        1.234   2.989   0.006   4.229
   51        1.238   2.990   0.006   4.234
   52        1.238   2.972   0.010   4.219
   53        1.233   3.002   0.005   4.240
   54        1.233   2.993   0.005   4.231
   55        1.241   2.982   0.007   4.230
   56        1.235   2.990   0.006   4.231
   57        1.232   3.004   0.005   4.241
   58        1.234   2.992   0.005   4.231
   59        1.234   2.997   0.005   4.236
   60        1.235   2.990   0.006   4.231
   61        1.233   3.001   0.005   4.240
   62        1.240   2.953   0.006   4.199
   63        1.239   2.972   0.009   4.220
   64        1.235   2.993   0.006   4.233
   65        1.233   2.998   0.006   4.237
   66        1.242   2.990   0.007   4.239
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.231
   69        1.233   3.002   0.005   4.240
   70        1.241   2.996   0.007   4.244
   71        1.230   3.005   0.005   4.240
   72        1.233   3.021   0.006   4.260
   73        1.233   2.995   0.005   4.233
   74        1.238   3.000   0.006   4.244
   75        1.231   3.006   0.005   4.242
   76        1.240   2.953   0.006   4.200
   77        1.231   3.005   0.005   4.241
   78        1.242   2.972   0.007   4.221
   79        1.238   2.974   0.009   4.221
   80        1.234   3.002   0.005   4.241
   81        1.235   2.995   0.006   4.235
   82        1.228   2.965   0.004   4.198
   83        1.238   2.972   0.010   4.220
   84        1.233   2.999   0.006   4.238
   85        1.232   3.000   0.005   4.237
   86        1.233   2.943   0.005   4.181
   87        1.229   3.008   0.004   4.242
   88        1.238   2.951   0.005   4.195
   89        1.233   2.993   0.005   4.232
   90        1.229   2.982   0.004   4.216
   91        1.231   3.009   0.005   4.245
   92        1.238   2.976   0.006   4.220
   93        1.230   3.008   0.005   4.243
   94        1.240   2.984   0.010   4.234
   95        1.227   3.001   0.004   4.232
   96        1.246   2.979   0.010   4.236
   97        1.244   2.954   0.011   4.209
   98        1.245   2.956   0.011   4.213
   99        1.244   2.965   0.011   4.219
  100        1.247   2.937   0.010   4.194
  101        1.249   2.939   0.011   4.198
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.154
  111        0.147   0.006   0.000   0.153
  112        0.153   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.158
  115        0.153   0.006   0.000   0.159
  116        0.151   0.005   0.000   0.157
  117        0.150   0.006   0.000   0.156
--------------------------------------------------
tot         108.12  239.25   16.08  363.45
 

 total amount of memory used by VASP MPI-rank0   426135. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12069. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1082.999
                            User time (sec):      875.633
                          System time (sec):      207.366
                         Elapsed time (sec):     1083.580
  
                   Maximum memory used (kb):      946716.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       328335
                          Major page faults:            0
                 Voluntary context switches:        24704