iterations/neb0_image07_iter80_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  03:34:19
 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  78 1.64  35 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  0.343  0.348  0.537-  39 1.63  43 1.64  35 1.66  41 1.66
   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 1.63  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  0.341  0.842  0.539-  51 1.61  57 1.61  55 1.63  59 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 1.65  76 1.65  47 1.65  86 1.67
  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 1.58  70 1.61  74 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 1.65  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  0.835  0.857  0.546-  90 1.63  82 1.65  88 1.70  86 1.72
  29  0.963  0.390  0.651-  98 1.62  70 1.63  62 1.67  47 1.68
  30  0.538  0.226  0.653-  95 1.61  78 1.63  96 1.66  76 1.67
  31  0.597  0.504  0.719-  95 1.65  92 1.66 101 1.67 100 1.68
  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  0.303  0.186  0.551-   3 1.65   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 1.66
  42  0.218  0.438  0.195-   6 1.63   4 1.63
  43  0.194  0.406  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 1.68
  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  0.688  0.560-  14 1.61  10 1.63
  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 1.65
  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  0.430  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 1.58   5 1.63
  73  0.712  0.408  0.195-  20 1.62  18 1.63
  74  0.702  0.438  0.514-  21 1.61  19 1.63
  75  0.754  0.100  0.360-  15 1.62  16 1.62
  76  0.663  0.109  0.654-  17 1.65  30 1.67
  77  0.504  0.188  0.338-  15 1.62   2 1.62
  78  0.390  0.153  0.663-  30 1.63   3 1.64
  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 1.65  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  0.879  0.980  0.595-  17 1.67  28 1.72
  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 1.63  26 1.66
  91  0.772  0.624  0.360-  22 1.61  23 1.62
  92  0.664  0.591  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  0.672- 117 0.97  10 1.64
  95  0.551  0.350  0.698-  30 1.61  31 1.65
  96  0.539  0.278  0.585- 110 0.98  30 1.66
  97  0.839  0.787  0.700- 112 0.97  24 1.65
  98  0.120  0.370  0.673- 113 0.98  29 1.62
  99  0.161  0.651  0.625- 114 0.98  10 1.63
 100  0.725  0.467  0.765- 115 0.97  31 1.68
 101  0.490  0.579  0.766- 116 0.96  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 0.98
 111  0.079  0.016  0.619-  45 0.98
 112  0.775  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 0.98
 115  0.803  0.529  0.764- 100 0.97
 116  0.531  0.582  0.803- 101 0.96
 117  0.370  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
     0.301926990  0.088848410  0.609026500
     0.096004230  0.397925680  0.149815050
     0.089000070  0.382379780  0.462705950
     0.347043490  0.371267680  0.228768240
     0.342514350  0.347888680  0.536564120
     0.124430330  0.631606670  0.382112690
     0.375187010  0.624676660  0.306800810
     0.315981400  0.594131350  0.613307570
     0.109090890  0.896440360  0.146722060
     0.083862180  0.876411890  0.463702690
     0.355194920  0.872171410  0.228633580
     0.340603940  0.841729670  0.538727230
     0.620370310  0.173617620  0.386868490
     0.865041150  0.099330540  0.308339930
     0.808691090  0.125345950  0.618134770
     0.592240810  0.369427990  0.148677110
     0.595593870  0.425107410  0.461124310
     0.842476520  0.347975970  0.229625940
     0.833879260  0.354204430  0.536199990
     0.627749010  0.679243450  0.385284490
     0.871438600  0.605047320  0.305213990
     0.813387210  0.661608100  0.654108340
     0.599547400  0.869953600  0.147739500
     0.585614060  0.925299620  0.463364780
     0.852574110  0.850727590  0.226574330
     0.835326390  0.856578650  0.545613940
     0.963332020  0.390220890  0.650942180
     0.537891140  0.226493270  0.652764120
     0.597057650  0.504120670  0.719348870
     0.067046850  0.017639020  0.103492190
     0.076961420  0.031157740  0.438628490
     0.296933040  0.243178980  0.268554530
     0.303346740  0.186004600  0.551460050
     0.149876740  0.271098260  0.107741380
     0.151646480  0.278991870  0.415129530
     0.413633060  0.491998390  0.268031950
     0.350638020  0.438871410  0.594687540
     0.460644810  0.311345100  0.184231860
     0.443904030  0.377355710  0.480801150
     0.218178070  0.437929030  0.194546860
     0.193846270  0.405614860  0.513976490
     0.262802610  0.072679470  0.356440280
     0.149407610  0.072666530  0.636811790
     0.009476160  0.147120430  0.336272340
     0.896324290  0.232791330  0.658705270
     0.046251230  0.522757600  0.109855400
     0.066362640  0.529513550  0.431412990
     0.303785920  0.744578170  0.268378070
     0.371126670  0.687534200  0.560130730
     0.161264910  0.765039570  0.106799920
     0.139507900  0.780711860  0.412271060
     0.417217450  0.994669700  0.268445630
     0.373750180  0.943751600  0.591976550
     0.472062530  0.811824980  0.185739460
     0.435303740  0.872663410  0.483783860
     0.228983730  0.937404740  0.192317520
     0.181831230  0.869028300  0.519897720
     0.272546440  0.579792210  0.358567760
     0.024192790  0.644730000  0.327131680
     0.923900670  0.543086100  0.678729610
     0.553436000  0.990237700  0.104660880
     0.571013320  0.082684920  0.441647420
     0.812901370  0.197340870  0.256636420
     0.780066620  0.202826110  0.556883550
     0.645962970  0.239250630  0.108424000
     0.654280170  0.327117700  0.410358680
     0.874548190  0.447314850  0.283705700
     0.917174870  0.430413580  0.586089730
     0.970587300  0.331748480  0.186042480
     0.941926720  0.328921910  0.487272850
     0.711736260  0.407738150  0.194696580
     0.701932560  0.437739870  0.514349420
     0.754273190  0.099930330  0.359976310
     0.663471360  0.109141210  0.653619450
     0.503729170  0.188385610  0.338070050
     0.389782690  0.153303300  0.662555970
     0.549668410  0.491430750  0.105868170
     0.583337230  0.581455360  0.438217320
     0.821626080  0.698119510  0.251577470
     0.825956790  0.720025280  0.587379250
     0.650078860  0.738298310  0.107660150
     0.643911890  0.833153290  0.411079860
     0.885036570  0.947042590  0.281722130
     0.879098360  0.979687800  0.595184060
     0.980575050  0.837050610  0.183015100
     0.932122710  0.831030040  0.486156630
     0.722243160  0.911967440  0.191782260
     0.688610950  0.907691790  0.519316520
     0.771688900  0.624455430  0.359925960
     0.663832150  0.591139220  0.664997930
     0.515654500  0.683876040  0.334365410
     0.404590890  0.605882700  0.672443300
     0.550784280  0.350348800  0.697659430
     0.539356820  0.278123340  0.585362410
     0.839372190  0.786898220  0.700097300
     0.119959220  0.370345410  0.672850420
     0.161081190  0.650577960  0.625011330
     0.725115630  0.466825680  0.764821110
     0.489852290  0.579016820  0.765722170
     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
     0.610593820  0.231953470  0.562802790
     0.079066220  0.015622630  0.619037570
     0.774554300  0.862967990  0.698118470
     0.148505500  0.273922540  0.674086750
     0.112176270  0.615588140  0.658463420
     0.803247680  0.528935000  0.764101960
     0.531003030  0.581505270  0.802872710
     0.370050890  0.652794450  0.705825150

  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
   0.30192699  0.08884841  0.60902650
   0.09600423  0.39792568  0.14981505
   0.08900007  0.38237978  0.46270595
   0.34704349  0.37126768  0.22876824
   0.34251435  0.34788868  0.53656412
   0.12443033  0.63160667  0.38211269
   0.37518701  0.62467666  0.30680081
   0.31598140  0.59413135  0.61330757
   0.10909089  0.89644036  0.14672206
   0.08386218  0.87641189  0.46370269
   0.35519492  0.87217141  0.22863358
   0.34060394  0.84172967  0.53872723
   0.62037031  0.17361762  0.38686849
   0.86504115  0.09933054  0.30833993
   0.80869109  0.12534595  0.61813477
   0.59224081  0.36942799  0.14867711
   0.59559387  0.42510741  0.46112431
   0.84247652  0.34797597  0.22962594
   0.83387926  0.35420443  0.53619999
   0.62774901  0.67924345  0.38528449
   0.87143860  0.60504732  0.30521399
   0.81338721  0.66160810  0.65410834
   0.59954740  0.86995360  0.14773950
   0.58561406  0.92529962  0.46336478
   0.85257411  0.85072759  0.22657433
   0.83532639  0.85657865  0.54561394
   0.96333202  0.39022089  0.65094218
   0.53789114  0.22649327  0.65276412
   0.59705765  0.50412067  0.71934887
   0.06704685  0.01763902  0.10349219
   0.07696142  0.03115774  0.43862849
   0.29693304  0.24317898  0.26855453
   0.30334674  0.18600460  0.55146005
   0.14987674  0.27109826  0.10774138
   0.15164648  0.27899187  0.41512953
   0.41363306  0.49199839  0.26803195
   0.35063802  0.43887141  0.59468754
   0.46064481  0.31134510  0.18423186
   0.44390403  0.37735571  0.48080115
   0.21817807  0.43792903  0.19454686
   0.19384627  0.40561486  0.51397649
   0.26280261  0.07267947  0.35644028
   0.14940761  0.07266653  0.63681179
   0.00947616  0.14712043  0.33627234
   0.89632429  0.23279133  0.65870527
   0.04625123  0.52275760  0.10985540
   0.06636264  0.52951355  0.43141299
   0.30378592  0.74457817  0.26837807
   0.37112667  0.68753420  0.56013073
   0.16126491  0.76503957  0.10679992
   0.13950790  0.78071186  0.41227106
   0.41721745  0.99466970  0.26844563
   0.37375018  0.94375160  0.59197655
   0.47206253  0.81182498  0.18573946
   0.43530374  0.87266341  0.48378386
   0.22898373  0.93740474  0.19231752
   0.18183123  0.86902830  0.51989772
   0.27254644  0.57979221  0.35856776
   0.02419279  0.64473000  0.32713168
   0.92390067  0.54308610  0.67872961
   0.55343600  0.99023770  0.10466088
   0.57101332  0.08268492  0.44164742
   0.81290137  0.19734087  0.25663642
   0.78006662  0.20282611  0.55688355
   0.64596297  0.23925063  0.10842400
   0.65428017  0.32711770  0.41035868
   0.87454819  0.44731485  0.28370570
   0.91717487  0.43041358  0.58608973
   0.97058730  0.33174848  0.18604248
   0.94192672  0.32892191  0.48727285
   0.71173626  0.40773815  0.19469658
   0.70193256  0.43773987  0.51434942
   0.75427319  0.09993033  0.35997631
   0.66347136  0.10914121  0.65361945
   0.50372917  0.18838561  0.33807005
   0.38978269  0.15330330  0.66255597
   0.54966841  0.49143075  0.10586817
   0.58333723  0.58145536  0.43821732
   0.82162608  0.69811951  0.25157747
   0.82595679  0.72002528  0.58737925
   0.65007886  0.73829831  0.10766015
   0.64391189  0.83315329  0.41107986
   0.88503657  0.94704259  0.28172213
   0.87909836  0.97968780  0.59518406
   0.98057505  0.83705061  0.18301510
   0.93212271  0.83103004  0.48615663
   0.72224316  0.91196744  0.19178226
   0.68861095  0.90769179  0.51931652
   0.77168890  0.62445543  0.35992596
   0.66383215  0.59113922  0.66499793
   0.51565450  0.68387604  0.33436541
   0.40459089  0.60588270  0.67244330
   0.55078428  0.35034880  0.69765943
   0.53935682  0.27812334  0.58536241
   0.83937219  0.78689822  0.70009730
   0.11995922  0.37034541  0.67285042
   0.16108119  0.65057796  0.62501133
   0.72511563  0.46682568  0.76482111
   0.48985229  0.57901682  0.76572217
   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
   0.61059382  0.23195347  0.56280279
   0.07906622  0.01562263  0.61903757
   0.77455430  0.86296799  0.69811847
   0.14850550  0.27392254  0.67408675
   0.11217627  0.61558814  0.65846342
   0.80324768  0.52893500  0.76410196
   0.53100303  0.58150527  0.80287271
   0.37005089  0.65279445  0.70582515
 
 position of ions in cartesian coordinates  (Angst):
   1.20464175  1.27146041  9.04670546
   3.59852057  1.21200593  7.19909882
   2.94207321  0.86576734 14.26807795
   0.93549594  3.87751516  3.50981905
   0.86724516  3.72603094 10.84012693
   3.38170282  3.61775108  5.35950912
   3.33756943  3.38993862 12.57045250
   1.21248895  6.15457751  8.95201383
   3.65594229  6.08704927  7.18763120
   3.07902388  5.78940600 14.36837349
   1.06301654  8.73520173  3.43735747
   0.81717992  8.54003791 10.86347824
   3.46113296  8.49871731  5.35635435
   3.31895378  8.20208326 12.62112915
   6.04508682  1.69178565  9.06343119
   8.42923778  0.96790857  7.22368921
   7.88014476  1.22141105 14.48146359
   5.77098397  3.59982455  3.48315976
   5.80365726  4.14238264 10.80307277
   8.20936080  3.39078920  5.37960304
   8.12558635  3.45148131 12.56192178
   6.11698723  6.61876553  9.02632174
   8.49157658  5.89577470  7.15045569
   7.92590526  6.44692104 15.32424087
   5.84218172  8.47710626  3.46119373
   5.70641080  9.01641559 10.85556179
   8.30775495  8.28976187  5.30811090
   8.13968765  8.34677647 12.78246879
   9.38701547  3.80243722 15.25006509
   5.24138339  2.20702290 15.29274892
   5.81792080  4.91231313 16.85267513
   0.65332596  0.17188026  2.42458191
   0.74993670  0.30361099 10.27604790
   2.89341056  2.36961380  6.29160959
   2.95590771  1.81248834 12.91942958
   1.46044692  2.64166820  2.52413057
   1.47769183  2.71858606  9.72552179
   4.03057290  4.79418975  6.27936675
   3.41672907  4.27650346 13.93214939
   4.48867043  3.03384628  4.31612506
   4.32554292  3.67707479 11.26405549
   2.12599693  4.26732061  4.55778158
   1.88890009  3.95244099 12.04127674
   2.56083273  0.70821201  8.35056882
   1.45587556  0.70808592 14.91902284
   0.09233874  1.43358855  7.87808077
   8.73407071  2.26839321 15.43193628
   0.45068679  5.09391734  2.57365716
   0.64665880  5.15974948 10.10700548
   2.96018722  7.25540795  6.28747554
   3.61637703  6.69955326 13.12256350
   1.57141689  7.45479038  2.50207435
   1.35940962  7.60750619  9.65855447
   4.06550034  9.69237985  6.28905832
   3.64194135  9.19621759 13.86863718
   4.59992835  7.91068239  4.35144463
   4.24173894  8.50351152 11.33393346
   2.23129074  9.13437176  4.50555332
   1.77182169  8.46808984 12.17999742
   2.65577973  5.64968083  8.40041074
   0.23574229  6.28245543  7.66393632
   9.00278378  5.29200475 15.90106011
   5.39285748  9.64919302  2.45196161
   5.56413651  0.80570832 10.34677443
   7.92117108  1.92295259  6.01239592
   7.60121877  1.97640252 13.04648961
   6.29446989  2.33133470  2.54012278
   6.37551535  3.18753955  9.61375184
   8.52187742  4.35877904  6.64656635
   8.93724543  4.19408766 13.73072265
   9.45771324  3.23266335  4.35854369
   9.17843538  3.20512035 11.41567240
   6.93538587  3.97313101  4.56128917
   6.83985548  4.26547737 12.05001362
   7.34987933  0.97375311  8.43340980
   6.46507724  1.06350688 15.31278732
   4.90849823  1.83568967  7.92019695
   3.79816726  1.49383641 15.52214925
   5.35614488  4.78865849  2.48024561
   5.68422464  5.66588709 10.26641514
   8.00618744  6.80269990  5.89387646
   8.04838727  7.01615674 13.76093311
   6.33457644  7.19421499  2.52222754
   6.27448351  8.11851227  9.63064741
   8.62407955  9.22828605  6.60009591
   8.56621573  9.54639142 13.94378170
   9.55503707  8.15648900  4.28761920
   9.08290197  8.09782264 11.38952196
   7.03776847  8.88650256  4.49301342
   6.71004545  8.84483926 12.16638125
   7.51958358  6.08489354  8.43223021
   6.46859290  5.76024972 15.57935870
   5.02470246  6.66390697  7.83340583
   3.94246310  5.90391491 15.75378645
   5.36701828  3.41391082 16.34454188
   5.25566545  2.71012282 13.71368323
   8.17911122  7.66778806 16.40165551
   1.16892103  3.60876419 15.76332433
   1.56962666  6.33943983 14.64256544
   7.06575874  4.54889881 17.91798422
   4.77327747  5.64212518 17.93909397
   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
   5.94982157  2.26022884 13.18516367
   0.77044655  0.15223191 14.50261410
   7.54750496  8.40903624 16.35529612
   1.44708511  2.66918888 15.79228867
   1.09308147  5.99848782 15.42627030
   7.82710243  5.15411190 17.90113621
   5.17426345  5.66637343 18.80944493
   3.60589429  6.36103802 16.53584575
 


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


 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   426134. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12068. 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) : 0.4237924E+04  (-0.2386373E+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  =     46030.53387768
  -Hartree energ DENC   =    -76136.61454183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.07288609
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.01782181
  eigenvalues    EBANDS =     -1929.11073758
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4237.92357897 eV

  energy without entropy =     4237.94140077  energy(sigma->0) =     4237.92951957


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




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



 eigenvalue-minimisations  :  3375
 total energy-change (2. order) :-0.4666945E+04  (-0.4569094E+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  =     46030.53387768
  -Hartree energ DENC   =    -76136.61454183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.07288609
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01444483
  eigenvalues    EBANDS =     -6596.08754323
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -429.02096004 eV

  energy without entropy =     -429.03540487  energy(sigma->0) =     -429.02577499


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5137907E+03  (-0.5115875E+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  =     46030.53387768
  -Hartree energ DENC   =    -76136.61454183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.07288609
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.10608640
  eigenvalues    EBANDS =     -7109.96988473
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.81165998 eV

  energy without entropy =     -942.91774638  energy(sigma->0) =     -942.84702211


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1222911E+02  (-0.1218389E+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  =     46030.53387768
  -Hartree energ DENC   =    -76136.61454183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.07288609
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.11515621
  eigenvalues    EBANDS =     -7122.20806443
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.04076986 eV

  energy without entropy =     -955.15592608  energy(sigma->0) =     -955.07915527


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.4007252E+00  (-0.4001845E+00)
 number of electron     560.0000068 magnetization 
 augmentation part       51.8940986 magnetization 

 Broyden mixing:
  rms(total) = 0.81214E+01    rms(broyden)= 0.81158E+01
  rms(prec ) = 0.84338E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -76136.61454183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.07288609
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.11320430
  eigenvalues    EBANDS =     -7122.60683769
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.44149503 eV

  energy without entropy =     -955.55469934  energy(sigma->0) =     -955.47922980


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.1079845E+03  (-0.4708088E+02)
 number of electron     560.0000057 magnetization 
 augmentation part       42.2571170 magnetization 

 Broyden mixing:
  rms(total) = 0.37628E+01    rms(broyden)= 0.37604E+01
  rms(prec ) = 0.37966E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1326
  1.1326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -77461.52127360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.90676133
  PAW double counting   =     45872.01357807   -45475.37892197
  entropy T*S    EENTRO =         0.10282414
  eigenvalues    EBANDS =     -5749.83104924
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.45703258 eV

  energy without entropy =     -847.55985672  energy(sigma->0) =     -847.49130729


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




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



 eigenvalue-minimisations  :  3525
 total energy-change (2. order) : 0.5857238E+00  (-0.1484611E+01)
 number of electron     560.0000056 magnetization 
 augmentation part       41.5705550 magnetization 

 Broyden mixing:
  rms(total) = 0.14768E+01    rms(broyden)= 0.14766E+01
  rms(prec ) = 0.15058E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2844
  1.2420  1.3268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -77679.99301542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.04311939
  PAW double counting   =     65434.00457110   -65037.05537586
  entropy T*S    EENTRO =         0.08648248
  eigenvalues    EBANDS =     -5542.20813910
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.87130874 eV

  energy without entropy =     -846.95779121  energy(sigma->0) =     -846.90013623


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.3425842E+00  (-0.9184676E-01)
 number of electron     560.0000058 magnetization 
 augmentation part       41.7549807 magnetization 

 Broyden mixing:
  rms(total) = 0.59920E+00    rms(broyden)= 0.59909E+00
  rms(prec ) = 0.61913E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5008
  1.0758  1.0758  2.3507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -77789.25937595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.13875611
  PAW double counting   =     75852.61196000   -75455.67060357
  entropy T*S    EENTRO =         0.08931990
  eigenvalues    EBANDS =     -5436.68982970
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52872453 eV

  energy without entropy =     -846.61804443  energy(sigma->0) =     -846.55849783


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




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



 eigenvalue-minimisations  :  3381
 total energy-change (2. order) : 0.6538516E-01  (-0.7187072E-01)
 number of electron     560.0000057 magnetization 
 augmentation part       41.7403639 magnetization 

 Broyden mixing:
  rms(total) = 0.13681E+00    rms(broyden)= 0.13658E+00
  rms(prec ) = 0.15188E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3848
  2.5306  1.1330  1.1330  0.7426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -77908.64648888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.12464617
  PAW double counting   =     82750.18913806   -82353.71299419
  entropy T*S    EENTRO =         0.05900325
  eigenvalues    EBANDS =     -5321.72769245
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.46333937 eV

  energy without entropy =     -846.52234262  energy(sigma->0) =     -846.48300712


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.1993185E-01  (-0.1879294E-01)
 number of electron     560.0000058 magnetization 
 augmentation part       41.6949864 magnetization 

 Broyden mixing:
  rms(total) = 0.15187E+00    rms(broyden)= 0.15146E+00
  rms(prec ) = 0.16786E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1473
  2.5262  1.1391  1.1391  0.7389  0.1933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -77942.38919937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.34759813
  PAW double counting   =     83360.99010075   -82964.61315438
  entropy T*S    EENTRO =         0.09110988
  eigenvalues    EBANDS =     -5289.12091120
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44340752 eV

  energy without entropy =     -846.53451740  energy(sigma->0) =     -846.47377748


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




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



 eigenvalue-minimisations  :  3282
 total energy-change (2. order) : 0.1586585E-01  (-0.2582001E-02)
 number of electron     560.0000057 magnetization 
 augmentation part       41.6843424 magnetization 

 Broyden mixing:
  rms(total) = 0.10921E+00    rms(broyden)= 0.10900E+00
  rms(prec ) = 0.12136E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1222
  2.5583  1.2377  1.1101  0.7978  0.7978  0.2315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -77944.67852139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.38363412
  PAW double counting   =     83271.63724750   -82875.25071641
  entropy T*S    EENTRO =         0.09915062
  eigenvalues    EBANDS =     -5286.86938478
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.42754167 eV

  energy without entropy =     -846.52669229  energy(sigma->0) =     -846.46059188


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




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



 eigenvalue-minimisations  :  4308
 total energy-change (2. order) :-0.2863251E-02  (-0.1600408E-01)
 number of electron     560.0000059 magnetization 
 augmentation part       41.6868880 magnetization 

 Broyden mixing:
  rms(total) = 0.12886E+00    rms(broyden)= 0.12830E+00
  rms(prec ) = 0.15174E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0542
  2.5647  1.4523  1.0603  0.7202  0.7202  0.6768  0.1845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -77955.43775593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.52589654
  PAW double counting   =     83018.33960367   -82621.89545594
  entropy T*S    EENTRO =         0.12164405
  eigenvalues    EBANDS =     -5276.33538599
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43040492 eV

  energy without entropy =     -846.55204897  energy(sigma->0) =     -846.47095294


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




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



 eigenvalue-minimisations  :  3345
 total energy-change (2. order) : 0.2091591E-01  (-0.4607196E-02)
 number of electron     560.0000056 magnetization 
 augmentation part       41.6806696 magnetization 

 Broyden mixing:
  rms(total) = 0.69797E-01    rms(broyden)= 0.69467E-01
  rms(prec ) = 0.81783E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0399
  2.5680  1.7849  0.9683  0.9683  0.7144  0.7144  0.4082  0.1926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -77965.70499705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.63747820
  PAW double counting   =     82803.18692719   -82406.71559190
  entropy T*S    EENTRO =         0.12678899
  eigenvalues    EBANDS =     -5266.19114314
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40948902 eV

  energy without entropy =     -846.53627801  energy(sigma->0) =     -846.45175201


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




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



 eigenvalue-minimisations  :  3678
 total energy-change (2. order) : 0.2197607E-02  (-0.5478931E-02)
 number of electron     560.0000057 magnetization 
 augmentation part       41.6769620 magnetization 

 Broyden mixing:
  rms(total) = 0.73682E-01    rms(broyden)= 0.73056E-01
  rms(prec ) = 0.86841E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9973
  2.5745  1.8835  0.9965  0.9406  0.9406  0.5935  0.5935  0.2530  0.2000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -77975.28881118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.73312041
  PAW double counting   =     82572.57306581   -82176.06586179
  entropy T*S    EENTRO =         0.12569241
  eigenvalues    EBANDS =     -5256.73554575
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40729141 eV

  energy without entropy =     -846.53298382  energy(sigma->0) =     -846.44918888


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




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



 eigenvalue-minimisations  :  3651
 total energy-change (2. order) : 0.2031090E-02  (-0.2099659E-02)
 number of electron     560.0000056 magnetization 
 augmentation part       41.6777579 magnetization 

 Broyden mixing:
  rms(total) = 0.48247E-01    rms(broyden)= 0.47662E-01
  rms(prec ) = 0.57795E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9953
  2.5272  2.3255  1.0347  1.0347  0.8298  0.6913  0.6913  0.4265  0.1958  0.1958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -77982.12278603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75492152
  PAW double counting   =     82505.62672797   -82109.09894351
  entropy T*S    EENTRO =         0.13505187
  eigenvalues    EBANDS =     -5249.95128082
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40526032 eV

  energy without entropy =     -846.54031219  energy(sigma->0) =     -846.45027761


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




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



 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.2722094E-02  (-0.7672593E-03)
 number of electron     560.0000056 magnetization 
 augmentation part       41.6772855 magnetization 

 Broyden mixing:
  rms(total) = 0.19269E-01    rms(broyden)= 0.19070E-01
  rms(prec ) = 0.28045E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0395
  2.5678  2.5678  1.0713  1.0713  1.0625  1.0625  0.6131  0.6131  0.4129  0.1960
  0.1960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -77991.14632344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80713130
  PAW double counting   =     82361.35471024   -81964.79741727
  entropy T*S    EENTRO =         0.13531242
  eigenvalues    EBANDS =     -5241.00700015
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40253822 eV

  energy without entropy =     -846.53785065  energy(sigma->0) =     -846.44764237


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1573575E-02  (-0.8816024E-03)
 number of electron     560.0000056 magnetization 
 augmentation part       41.6773522 magnetization 

 Broyden mixing:
  rms(total) = 0.47373E-01    rms(broyden)= 0.47178E-01
  rms(prec ) = 0.57198E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0468
  2.6194  2.6194  1.4381  1.0942  0.8668  0.8668  0.8645  0.8645  0.4668  0.4668
  0.1971  0.1971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -78003.03071598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.86872743
  PAW double counting   =     82311.20496816   -81914.62815153
  entropy T*S    EENTRO =         0.13698414
  eigenvalues    EBANDS =     -5229.20697269
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40411180 eV

  energy without entropy =     -846.54109594  energy(sigma->0) =     -846.44977318


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




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



 eigenvalue-minimisations  :  3363
 total energy-change (2. order) : 0.6422053E-04  (-0.9687257E-03)
 number of electron     560.0000056 magnetization 
 augmentation part       41.6783853 magnetization 

 Broyden mixing:
  rms(total) = 0.16720E-01    rms(broyden)= 0.16229E-01
  rms(prec ) = 0.20800E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0705
  2.9354  2.6127  1.5966  1.1102  1.0439  1.0439  0.8100  0.7448  0.7448  0.4396
  0.4396  0.1972  0.1972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -78012.38426416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.88952298
  PAW double counting   =     82318.36740858   -81921.77894952
  entropy T*S    EENTRO =         0.14260488
  eigenvalues    EBANDS =     -5219.89141902
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40404758 eV

  energy without entropy =     -846.54665246  energy(sigma->0) =     -846.45158254


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.3036621E-02  (-0.2231068E-03)
 number of electron     560.0000056 magnetization 
 augmentation part       41.6786552 magnetization 

 Broyden mixing:
  rms(total) = 0.16538E-01    rms(broyden)= 0.16496E-01
  rms(prec ) = 0.20041E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1031
  3.3292  2.5779  1.6883  1.2264  1.2264  1.1100  0.8877  0.7700  0.7700  0.5184
  0.5184  0.4262  0.1972  0.1972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -78019.51242403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.91582104
  PAW double counting   =     82320.49521158   -81923.90258267
  entropy T*S    EENTRO =         0.14384645
  eigenvalues    EBANDS =     -5212.79800524
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40708420 eV

  energy without entropy =     -846.55093065  energy(sigma->0) =     -846.45503302


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.2328926E-02  (-0.8568125E-04)
 number of electron     560.0000056 magnetization 
 augmentation part       41.6780512 magnetization 

 Broyden mixing:
  rms(total) = 0.99498E-02    rms(broyden)= 0.99364E-02
  rms(prec ) = 0.11955E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1440
  3.6101  2.5519  2.1125  1.3074  1.3074  1.1218  0.9395  0.8300  0.8300  0.6013
  0.6013  0.5108  0.4411  0.1972  0.1972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -78024.97731299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93613685
  PAW double counting   =     82335.43576534   -81938.84244549
  entropy T*S    EENTRO =         0.14444384
  eigenvalues    EBANDS =     -5207.35704935
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40941313 eV

  energy without entropy =     -846.55385696  energy(sigma->0) =     -846.45756107


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.2293219E-02  (-0.7247643E-04)
 number of electron     560.0000056 magnetization 
 augmentation part       41.6778701 magnetization 

 Broyden mixing:
  rms(total) = 0.47208E-02    rms(broyden)= 0.46548E-02
  rms(prec ) = 0.58993E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1990
  4.3246  2.5833  2.3464  1.3659  1.3659  0.8324  0.8324  0.9496  0.9496  0.9894
  0.7561  0.5310  0.5310  0.4327  0.1972  0.1972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -78028.48323922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94346971
  PAW double counting   =     82362.55426871   -81965.96424687
  entropy T*S    EENTRO =         0.14399600
  eigenvalues    EBANDS =     -5203.85700333
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.41170634 eV

  energy without entropy =     -846.55570234  energy(sigma->0) =     -846.45970501


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1585245E-02  (-0.1871962E-04)
 number of electron     560.0000056 magnetization 
 augmentation part       41.6778376 magnetization 

 Broyden mixing:
  rms(total) = 0.34049E-02    rms(broyden)= 0.33940E-02
  rms(prec ) = 0.41495E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2412
  4.8063  2.6623  2.3068  1.5002  1.5002  0.8896  0.8896  1.0800  1.0800  0.9831
  0.7712  0.7712  0.5171  0.5171  0.4319  0.1972  0.1972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -78031.21721915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94748659
  PAW double counting   =     82368.99272177   -81972.40364720
  entropy T*S    EENTRO =         0.14423528
  eigenvalues    EBANDS =     -5201.12791755
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.41329159 eV

  energy without entropy =     -846.55752687  energy(sigma->0) =     -846.46137002


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.9252459E-03  (-0.1054048E-04)
 number of electron     560.0000056 magnetization 
 augmentation part       41.6776546 magnetization 

 Broyden mixing:
  rms(total) = 0.22853E-02    rms(broyden)= 0.22797E-02
  rms(prec ) = 0.27451E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2823
  5.6105  2.7224  2.2946  2.1594  1.1428  1.1428  0.8954  0.8954  0.8979  0.8979
  0.9546  0.8978  0.6868  0.5278  0.5278  0.4328  0.1972  0.1972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -78032.53617014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94813116
  PAW double counting   =     82368.30982496   -81971.72203360
  entropy T*S    EENTRO =         0.14446083
  eigenvalues    EBANDS =     -5199.80947872
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.41421684 eV

  energy without entropy =     -846.55867767  energy(sigma->0) =     -846.46237045


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




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



 eigenvalue-minimisations  :  2373
 total energy-change (2. order) :-0.5624629E-03  (-0.4104827E-05)
 number of electron     560.0000056 magnetization 
 augmentation part       41.6776193 magnetization 

 Broyden mixing:
  rms(total) = 0.23792E-02    rms(broyden)= 0.23696E-02
  rms(prec ) = 0.29022E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3478
  6.3993  2.7738  2.2943  2.2943  1.3617  1.3617  1.0286  1.0286  1.0409  1.0409
  0.8362  0.8362  0.7169  0.7169  0.5257  0.5257  0.4326  0.1972  0.1972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -78033.40615025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94844421
  PAW double counting   =     82368.69732971   -81972.10996943
  entropy T*S    EENTRO =         0.14445657
  eigenvalues    EBANDS =     -5198.93993878
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.41477930 eV

  energy without entropy =     -846.55923587  energy(sigma->0) =     -846.46293149


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




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



 eigenvalue-minimisations  :  2337
 total energy-change (2. order) :-0.3355742E-03  (-0.5018173E-05)
 number of electron     560.0000056 magnetization 
 augmentation part       41.6775281 magnetization 

 Broyden mixing:
  rms(total) = 0.10612E-02    rms(broyden)= 0.10398E-02
  rms(prec ) = 0.12980E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3766
  6.9677  3.0305  2.5259  1.8150  1.8150  1.5114  1.0193  1.0193  0.9705  0.9705
  0.9012  0.9012  0.7618  0.7618  0.6773  0.5279  0.5279  0.4326  0.1972  0.1972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -78033.93762791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94919529
  PAW double counting   =     82368.18415648   -81971.59689448
  entropy T*S    EENTRO =         0.14429570
  eigenvalues    EBANDS =     -5198.40928862
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.41511487 eV

  energy without entropy =     -846.55941057  energy(sigma->0) =     -846.46321344


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




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



 eigenvalue-minimisations  :  2031
 total energy-change (2. order) :-0.1493563E-03  (-0.1775809E-05)
 number of electron     560.0000056 magnetization 
 augmentation part       41.6775880 magnetization 

 Broyden mixing:
  rms(total) = 0.10216E-02    rms(broyden)= 0.10195E-02
  rms(prec ) = 0.11734E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3976
  7.3767  3.2580  2.5154  1.9003  1.9003  1.5980  1.0260  1.0260  1.0527  1.0527
  0.9202  0.9202  0.7977  0.7977  0.6634  0.6634  0.5275  0.5275  0.4326  0.1972
  0.1972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -78034.06108951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94871135
  PAW double counting   =     82368.59604554   -81972.00890299
  entropy T*S    EENTRO =         0.14422299
  eigenvalues    EBANDS =     -5198.28530029
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.41526423 eV

  energy without entropy =     -846.55948722  energy(sigma->0) =     -846.46333856


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.6853422E-04  (-0.5658593E-06)
 number of electron     560.0000056 magnetization 
 augmentation part       41.6775762 magnetization 

 Broyden mixing:
  rms(total) = 0.76201E-03    rms(broyden)= 0.76118E-03
  rms(prec ) = 0.90863E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4360
  7.6386  3.2690  2.5989  2.3569  2.3569  1.1364  1.1364  1.2723  1.0497  1.0497
  1.0408  0.9103  0.9103  0.8256  0.8256  0.6658  0.6658  0.5280  0.5280  0.4326
  0.1972  0.1972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -78034.18537745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94918173
  PAW double counting   =     82368.23220407   -81971.64515657
  entropy T*S    EENTRO =         0.14422561
  eigenvalues    EBANDS =     -5198.16145882
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.41533276 eV

  energy without entropy =     -846.55955837  energy(sigma->0) =     -846.46340797


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.3493464E-04  (-0.7166948E-06)
 number of electron     560.0000056 magnetization 
 augmentation part       41.6775691 magnetization 

 Broyden mixing:
  rms(total) = 0.44722E-03    rms(broyden)= 0.43857E-03
  rms(prec ) = 0.51281E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4760
  8.0406  3.9854  2.6731  2.3739  2.3739  1.3549  1.0540  1.0540  1.1860  1.1860
  0.9900  0.9900  0.8626  0.8626  0.8614  0.7946  0.7946  0.6276  0.5280  0.5280
  0.4326  0.1972  0.1972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -78034.22203975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94966705
  PAW double counting   =     82367.71247252   -81971.12529628
  entropy T*S    EENTRO =         0.14425236
  eigenvalues    EBANDS =     -5198.12547229
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.41536770 eV

  energy without entropy =     -846.55962006  energy(sigma->0) =     -846.46345182


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.1387367E-04  (-0.1976480E-06)
 number of electron     560.0000056 magnetization 
 augmentation part       41.6775674 magnetization 

 Broyden mixing:
  rms(total) = 0.33434E-03    rms(broyden)= 0.33421E-03
  rms(prec ) = 0.36662E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4584
  8.0522  4.0324  2.7605  2.3543  2.3543  1.4114  1.4114  1.0999  1.0999  1.1332
  1.0245  0.9717  0.9717  0.8640  0.8640  0.1972  0.1972  0.7392  0.7392  0.4326
  0.5282  0.5282  0.6175  0.6175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -78034.23149666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94957262
  PAW double counting   =     82367.32259131   -81970.73529790
  entropy T*S    EENTRO =         0.14421268
  eigenvalues    EBANDS =     -5198.11601230
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.41538157 eV

  energy without entropy =     -846.55959425  energy(sigma->0) =     -846.46345246


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




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



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) :-0.1862878E-05  (-0.1075997E-06)
 number of electron     560.0000056 magnetization 
 augmentation part       41.6775674 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46030.53387768
  -Hartree energ DENC   =    -78034.22673716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94949184
  PAW double counting   =     82367.38387821   -81970.79653461
  entropy T*S    EENTRO =         0.14420275
  eigenvalues    EBANDS =     -5198.12073314
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.41538343 eV

  energy without entropy =     -846.55958619  energy(sigma->0) =     -846.46345102


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




 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 -90.0956       2 -90.1166       3 -90.1710       4 -89.9151       5 -89.9464
       6 -90.1056       7 -90.2443       8 -90.0489       9 -90.0659      10 -89.6985
      11 -89.9148      12 -90.2210      13 -90.1032      14 -90.0772      15 -90.2312
      16 -90.0776      17 -91.0149      18 -89.9184      19 -90.1928      20 -90.0724
      21 -90.2734      22 -90.0143      23 -89.9964      24 -90.5354      25 -89.9198
      26 -90.3527      27 -90.0849      28 -91.1098      29 -90.6684      30 -90.4786
      31 -90.3224      32 -75.4688      33 -76.0806      34 -75.9895      35 -75.9963
      36 -76.4602      37 -75.9476      38 -75.9810      39 -75.6153      40 -75.9852
      41 -76.1475      42 -76.0054      43 -75.6986      44 -75.9796      45 -76.2361
      46 -75.9564      47 -76.5219      48 -75.4511      49 -75.9379      50 -75.9416
      51 -75.9122      52 -76.4470      53 -76.0748      54 -76.0007      55 -76.1401
      56 -75.9917      57 -76.1187      58 -76.0013      59 -76.1734      60 -75.9394
      61 -75.9074      62 -76.3902      63 -75.4572      64 -76.2809      65 -75.9497
      66 -76.7339      67 -76.4917      68 -76.2114      69 -75.9446      70 -76.4251
      71 -76.0034      72 -76.2173      73 -75.9969      74 -76.3334      75 -76.0242
      76 -76.5567      77 -76.0729      78 -76.2152      79 -75.4540      80 -75.8761
      81 -75.9286      82 -76.4009      83 -76.4972      84 -75.9983      85 -75.9816
      86 -76.7046      87 -76.0140      88 -76.3202      89 -76.0100      90 -76.2810
      91 -75.9468      92 -75.9746      93 -75.9624      94 -76.0220      95 -76.2883
      96 -76.3163      97 -76.1472      98 -76.2402      99 -75.7344     100 -75.7114
     101 -76.0548     102 -38.9471     103 -40.6886     104 -38.9605     105 -40.6685
     106 -38.9291     107 -40.7136     108 -38.9465     109 -40.7212     110 -40.2898
     111 -40.2324     112 -40.4106     113 -40.1049     114 -39.8557     115 -39.9874
     116 -40.4112     117 -40.1545
 
 
 
 E-fermi :  -2.3011     XC(G=0):  -6.1296     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2206      2.00000
      2     -21.6909      2.00000
      3     -21.6549      2.00000
      4     -21.5366      2.00000
      5     -21.5077      2.00000
      6     -21.3974      2.00000
      7     -21.3829      2.00000
      8     -21.3412      2.00000
      9     -21.3083      2.00000
     10     -21.2838      2.00000
     11     -21.2729      2.00000
     12     -21.2535      2.00000
     13     -21.2108      2.00000
     14     -21.1004      2.00000
     15     -21.0851      2.00000
     16     -20.9724      2.00000
     17     -20.9465      2.00000
     18     -20.9222      2.00000
     19     -20.8666      2.00000
     20     -20.8196      2.00000
     21     -20.7722      2.00000
     22     -20.7642      2.00000
     23     -20.7427      2.00000
     24     -20.7024      2.00000
     25     -20.6172      2.00000
     26     -20.5425      2.00000
     27     -20.4721      2.00000
     28     -20.4204      2.00000
     29     -20.3696      2.00000
     30     -20.3300      2.00000
     31     -20.3031      2.00000
     32     -20.2767      2.00000
     33     -20.2698      2.00000
     34     -20.2165      2.00000
     35     -20.1927      2.00000
     36     -20.1221      2.00000
     37     -20.1115      2.00000
     38     -20.0823      2.00000
     39     -20.0526      2.00000
     40     -20.0485      2.00000
     41     -20.0357      2.00000
     42     -19.9700      2.00000
     43     -19.9515      2.00000
     44     -19.9122      2.00000
     45     -19.8958      2.00000
     46     -19.8425      2.00000
     47     -19.8388      2.00000
     48     -19.8093      2.00000
     49     -19.7650      2.00000
     50     -19.7461      2.00000
     51     -19.7356      2.00000
     52     -19.7297      2.00000
     53     -19.7077      2.00000
     54     -19.6851      2.00000
     55     -19.6707      2.00000
     56     -19.6677      2.00000
     57     -19.6641      2.00000
     58     -19.6558      2.00000
     59     -19.6372      2.00000
     60     -19.6331      2.00000
     61     -19.6282      2.00000
     62     -19.6166      2.00000
     63     -19.6134      2.00000
     64     -19.5990      2.00000
     65     -19.5823      2.00000
     66     -19.5674      2.00000
     67     -19.5589      2.00000
     68     -19.5483      2.00000
     69     -19.5393      2.00000
     70     -19.4040      2.00000
     71     -11.5381      2.00000
     72     -11.1149      2.00000
     73     -11.0361      2.00000
     74     -10.8006      2.00000
     75     -10.7641      2.00000
     76     -10.7261      2.00000
     77     -10.7114      2.00000
     78     -10.6739      2.00000
     79     -10.6251      2.00000
     80     -10.5578      2.00000
     81     -10.3541      2.00000
     82      -9.9607      2.00000
     83      -9.9450      2.00000
     84      -9.9261      2.00000
     85      -9.7980      2.00000
     86      -9.7776      2.00000
     87      -9.7487      2.00000
     88      -9.7385      2.00000
     89      -9.6851      2.00000
     90      -9.6001      2.00000
     91      -9.5566      2.00000
     92      -9.2970      2.00000
     93      -9.0328      2.00000
     94      -8.8999      2.00000
     95      -8.8846      2.00000
     96      -8.7912      2.00000
     97      -8.7479      2.00000
     98      -8.7387      2.00000
     99      -8.6983      2.00000
    100      -8.6365      2.00000
    101      -8.5654      2.00000
    102      -8.5097      2.00000
    103      -8.4583      2.00000
    104      -8.3424      2.00000
    105      -8.2860      2.00000
    106      -8.2628      2.00000
    107      -8.1787      2.00000
    108      -8.1231      2.00000
    109      -8.0205      2.00000
    110      -8.0095      2.00000
    111      -8.0036      2.00000
    112      -7.9802      2.00000
    113      -7.9104      2.00000
    114      -7.8894      2.00000
    115      -7.8733      2.00000
    116      -7.8317      2.00000
    117      -7.8167      2.00000
    118      -7.7987      2.00000
    119      -7.7575      2.00000
    120      -7.7227      2.00000
    121      -7.6957      2.00000
    122      -7.6662      2.00000
    123      -7.6560      2.00000
    124      -7.6076      2.00000
    125      -7.5836      2.00000
    126      -7.5408      2.00000
    127      -7.5176      2.00000
    128      -7.4921      2.00000
    129      -7.4652      2.00000
    130      -7.4553      2.00000
    131      -7.4029      2.00000
    132      -7.3874      2.00000
    133      -7.3442      2.00000
    134      -7.3361      2.00000
    135      -7.3271      2.00000
    136      -7.2550      2.00000
    137      -7.2073      2.00000
    138      -7.1803      2.00000
    139      -7.0212      2.00000
    140      -6.9503      2.00000
    141      -6.7514      2.00000
    142      -6.3780      2.00000
    143      -6.0622      2.00000
    144      -5.8496      2.00000
    145      -5.7311      2.00000
    146      -5.7003      2.00000
    147      -5.6532      2.00000
    148      -5.5932      2.00000
    149      -5.5198      2.00000
    150      -5.4887      2.00000
    151      -5.4460      2.00000
    152      -5.4144      2.00000
    153      -5.3827      2.00000
    154      -5.3482      2.00000
    155      -5.3294      2.00000
    156      -5.2918      2.00000
    157      -5.2854      2.00000
    158      -5.2705      2.00000
    159      -5.2427      2.00000
    160      -5.2331      2.00000
    161      -5.2258      2.00000
    162      -5.1810      2.00000
    163      -5.1491      2.00000
    164      -5.1274      2.00000
    165      -5.1089      2.00000
    166      -5.1024      2.00000
    167      -5.0859      2.00000
    168      -5.0125      2.00000
    169      -4.9925      2.00000
    170      -4.9582      2.00000
    171      -4.9244      2.00000
    172      -4.9099      2.00000
    173      -4.8871      2.00000
    174      -4.8531      2.00000
    175      -4.8266      2.00000
    176      -4.8192      2.00000
    177      -4.7923      2.00000
    178      -4.7607      2.00000
    179      -4.7114      2.00000
    180      -4.7075      2.00000
    181      -4.6763      2.00000
    182      -4.6501      2.00000
    183      -4.6456      2.00000
    184      -4.6219      2.00000
    185      -4.5874      2.00000
    186      -4.5648      2.00000
    187      -4.5595      2.00000
    188      -4.5388      2.00000
    189      -4.5375      2.00000
    190      -4.5188      2.00000
    191      -4.4969      2.00000
    192      -4.4517      2.00000
    193      -4.4298      2.00000
    194      -4.4196      2.00000
    195      -4.3998      2.00000
    196      -4.3947      2.00000
    197      -4.3499      2.00000
    198      -4.3384      2.00000
    199      -4.3220      2.00000
    200      -4.2751      2.00000
    201      -4.2498      2.00000
    202      -4.2283      2.00000
    203      -4.1940      2.00000
    204      -4.1661      2.00000
    205      -4.1452      2.00000
    206      -4.1435      2.00000
    207      -4.1122      2.00000
    208      -4.0894      2.00000
    209      -4.0825      2.00000
    210      -4.0671      2.00000
    211      -4.0487      2.00000
    212      -4.0272      2.00000
    213      -3.9859      2.00000
    214      -3.9440      2.00000
    215      -3.9055      2.00000
    216      -3.8767      2.00000
    217      -3.8694      2.00000
    218      -3.8058      2.00000
    219      -3.8012      2.00000
    220      -3.7751      2.00000
    221      -3.7732      2.00000
    222      -3.7569      2.00000
    223      -3.7366      2.00000
    224      -3.6956      2.00000
    225      -3.6730      2.00000
    226      -3.6459      2.00000
    227      -3.6280      2.00000
    228      -3.6151      2.00000
    229      -3.5993      2.00000
    230      -3.5862      2.00000
    231      -3.5608      2.00000
    232      -3.5514      2.00000
    233      -3.5381      2.00000
    234      -3.5308      2.00000
    235      -3.4852      2.00000
    236      -3.4426      2.00000
    237      -3.4190      2.00000
    238      -3.4088      2.00000
    239      -3.3971      2.00000
    240      -3.3665      2.00000
    241      -3.3615      2.00000
    242      -3.3354      2.00000
    243      -3.2943      2.00000
    244      -3.2834      2.00000
    245      -3.2681      2.00000
    246      -3.2246      2.00000
    247      -3.2092      2.00000
    248      -3.1819      2.00000
    249      -3.1610      2.00000
    250      -3.1496      2.00000
    251      -3.1245      2.00000
    252      -3.1141      2.00000
    253      -3.0832      2.00000
    254      -3.0704      2.00000
    255      -3.0472      2.00000
    256      -3.0148      2.00001
    257      -2.9934      2.00001
    258      -2.9606      2.00003
    259      -2.9574      2.00004
    260      -2.9498      2.00004
    261      -2.9384      2.00006
    262      -2.9043      2.00017
    263      -2.8813      2.00032
    264      -2.8687      2.00045
    265      -2.8510      2.00071
    266      -2.8289      2.00122
    267      -2.7666      2.00483
    268      -2.7386      2.00833
    269      -2.7080      2.01427
    270      -2.6608      2.02899
    271      -2.6563      2.03075
    272      -2.5922      2.05918
    273      -2.5508      2.07075
    274      -2.5416      2.07076
    275      -2.5075      2.05630
    276      -2.4915      2.03885
    277      -2.4558      1.96600
    278      -2.4501      1.94927
    279      -2.4057      1.76526
    280      -2.3911      1.68288
    281       2.6468     -0.00000
    282       3.1220      0.00000
    283       3.6707      0.00000
    284       4.0473      0.00000
    285       4.3830      0.00000
    286       4.4080      0.00000
    287       4.4762      0.00000
    288       4.5711      0.00000
    289       4.6341      0.00000
    290       4.8506      0.00000
    291       4.9443      0.00000
    292       5.0665      0.00000
    293       5.1179      0.00000
    294       5.2989      0.00000
    295       5.3039      0.00000
    296       5.3845      0.00000
    297       5.4122      0.00000
    298       5.4485      0.00000
    299       5.5247      0.00000
    300       5.5477      0.00000
    301       5.5994      0.00000
    302       5.7122      0.00000
    303       5.7745      0.00000
    304       5.8423      0.00000
    305       5.8532      0.00000
    306       5.9465      0.00000
    307       6.0143      0.00000
    308       6.0871      0.00000
    309       6.1575      0.00000
    310       6.2227      0.00000
    311       6.2508      0.00000
    312       6.2835      0.00000
    313       6.3432      0.00000
    314       6.3703      0.00000
    315       6.4136      0.00000
    316       6.4545      0.00000
    317       6.4710      0.00000
    318       6.4960      0.00000
    319       6.5520      0.00000
    320       6.5627      0.00000
    321       6.6092      0.00000
    322       6.6170      0.00000
    323       6.6489      0.00000
    324       6.6811      0.00000
    325       6.7005      0.00000
    326       6.7520      0.00000
    327       6.7870      0.00000
    328       6.7988      0.00000
    329       6.8637      0.00000
    330       6.8820      0.00000
    331       6.9143      0.00000
    332       6.9308      0.00000
    333       6.9410      0.00000
    334       6.9973      0.00000
    335       7.0306      0.00000
    336       7.0449      0.00000
    337       7.0831      0.00000
    338       7.1015      0.00000
    339       7.1934      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2009      2.00000
      2     -21.7529      2.00000
      3     -21.5975      2.00000
      4     -21.5322      2.00000
      5     -21.4612      2.00000
      6     -21.4577      2.00000
      7     -21.4093      2.00000
      8     -21.3438      2.00000
      9     -21.2914      2.00000
     10     -21.2511      2.00000
     11     -21.2264      2.00000
     12     -21.2162      2.00000
     13     -21.1690      2.00000
     14     -21.1571      2.00000
     15     -21.1411      2.00000
     16     -21.1237      2.00000
     17     -21.0498      2.00000
     18     -21.0162      2.00000
     19     -20.8296      2.00000
     20     -20.7662      2.00000
     21     -20.7474      2.00000
     22     -20.7331      2.00000
     23     -20.6809      2.00000
     24     -20.6376      2.00000
     25     -20.5133      2.00000
     26     -20.4888      2.00000
     27     -20.4852      2.00000
     28     -20.4420      2.00000
     29     -20.4280      2.00000
     30     -20.3854      2.00000
     31     -20.2869      2.00000
     32     -20.2544      2.00000
     33     -20.2350      2.00000
     34     -20.1707      2.00000
     35     -20.1603      2.00000
     36     -20.1479      2.00000
     37     -20.1442      2.00000
     38     -20.0823      2.00000
     39     -20.0464      2.00000
     40     -20.0421      2.00000
     41     -19.9900      2.00000
     42     -19.9713      2.00000
     43     -19.9272      2.00000
     44     -19.8980      2.00000
     45     -19.8877      2.00000
     46     -19.8747      2.00000
     47     -19.8388      2.00000
     48     -19.7904      2.00000
     49     -19.7889      2.00000
     50     -19.7626      2.00000
     51     -19.7423      2.00000
     52     -19.7247      2.00000
     53     -19.7132      2.00000
     54     -19.7046      2.00000
     55     -19.6842      2.00000
     56     -19.6825      2.00000
     57     -19.6654      2.00000
     58     -19.6572      2.00000
     59     -19.6470      2.00000
     60     -19.6402      2.00000
     61     -19.6358      2.00000
     62     -19.6268      2.00000
     63     -19.6216      2.00000
     64     -19.6089      2.00000
     65     -19.5980      2.00000
     66     -19.5682      2.00000
     67     -19.5662      2.00000
     68     -19.5437      2.00000
     69     -19.5399      2.00000
     70     -19.4012      2.00000
     71     -11.3131      2.00000
     72     -11.2133      2.00000
     73     -11.0251      2.00000
     74     -10.9342      2.00000
     75     -10.8612      2.00000
     76     -10.7357      2.00000
     77     -10.5183      2.00000
     78     -10.5032      2.00000
     79     -10.4614      2.00000
     80     -10.4352      2.00000
     81     -10.3757      2.00000
     82     -10.3695      2.00000
     83     -10.3357      2.00000
     84     -10.2009      2.00000
     85      -9.8772      2.00000
     86      -9.8278      2.00000
     87      -9.7947      2.00000
     88      -9.6808      2.00000
     89      -9.3969      2.00000
     90      -9.1562      2.00000
     91      -9.1248      2.00000
     92      -9.0880      2.00000
     93      -9.0716      2.00000
     94      -9.0534      2.00000
     95      -9.0027      2.00000
     96      -8.9243      2.00000
     97      -8.8907      2.00000
     98      -8.8008      2.00000
     99      -8.7344      2.00000
    100      -8.7238      2.00000
    101      -8.6884      2.00000
    102      -8.5420      2.00000
    103      -8.3739      2.00000
    104      -8.3625      2.00000
    105      -8.2959      2.00000
    106      -8.1975      2.00000
    107      -8.1591      2.00000
    108      -8.0896      2.00000
    109      -8.0452      2.00000
    110      -8.0119      2.00000
    111      -8.0057      2.00000
    112      -7.9964      2.00000
    113      -7.9376      2.00000
    114      -7.8611      2.00000
    115      -7.8381      2.00000
    116      -7.8246      2.00000
    117      -7.8104      2.00000
    118      -7.7747      2.00000
    119      -7.7464      2.00000
    120      -7.7136      2.00000
    121      -7.6858      2.00000
    122      -7.6404      2.00000
    123      -7.6009      2.00000
    124      -7.5877      2.00000
    125      -7.5579      2.00000
    126      -7.5428      2.00000
    127      -7.5169      2.00000
    128      -7.5038      2.00000
    129      -7.4855      2.00000
    130      -7.4471      2.00000
    131      -7.4079      2.00000
    132      -7.4034      2.00000
    133      -7.3636      2.00000
    134      -7.3457      2.00000
    135      -7.3333      2.00000
    136      -7.2992      2.00000
    137      -7.2551      2.00000
    138      -7.2408      2.00000
    139      -6.9974      2.00000
    140      -6.9289      2.00000
    141      -6.7388      2.00000
    142      -6.4254      2.00000
    143      -5.9916      2.00000
    144      -5.8705      2.00000
    145      -5.7271      2.00000
    146      -5.7042      2.00000
    147      -5.6860      2.00000
    148      -5.5907      2.00000
    149      -5.5690      2.00000
    150      -5.4851      2.00000
    151      -5.4584      2.00000
    152      -5.4170      2.00000
    153      -5.3958      2.00000
    154      -5.3600      2.00000
    155      -5.3298      2.00000
    156      -5.2853      2.00000
    157      -5.2443      2.00000
    158      -5.2197      2.00000
    159      -5.2078      2.00000
    160      -5.1812      2.00000
    161      -5.1682      2.00000
    162      -5.1438      2.00000
    163      -5.1329      2.00000
    164      -5.1056      2.00000
    165      -5.0717      2.00000
    166      -5.0662      2.00000
    167      -5.0471      2.00000
    168      -5.0231      2.00000
    169      -5.0122      2.00000
    170      -4.9763      2.00000
    171      -4.9574      2.00000
    172      -4.9327      2.00000
    173      -4.9252      2.00000
    174      -4.9041      2.00000
    175      -4.8838      2.00000
    176      -4.8674      2.00000
    177      -4.8363      2.00000
    178      -4.7836      2.00000
    179      -4.7610      2.00000
    180      -4.7290      2.00000
    181      -4.7010      2.00000
    182      -4.6654      2.00000
    183      -4.6266      2.00000
    184      -4.6102      2.00000
    185      -4.5916      2.00000
    186      -4.5589      2.00000
    187      -4.5529      2.00000
    188      -4.5416      2.00000
    189      -4.5090      2.00000
    190      -4.4762      2.00000
    191      -4.4656      2.00000
    192      -4.4396      2.00000
    193      -4.4344      2.00000
    194      -4.4192      2.00000
    195      -4.3989      2.00000
    196      -4.3653      2.00000
    197      -4.3342      2.00000
    198      -4.2886      2.00000
    199      -4.2794      2.00000
    200      -4.2673      2.00000
    201      -4.2610      2.00000
    202      -4.2149      2.00000
    203      -4.1796      2.00000
    204      -4.1402      2.00000
    205      -4.1153      2.00000
    206      -4.1124      2.00000
    207      -4.0967      2.00000
    208      -4.0567      2.00000
    209      -4.0516      2.00000
    210      -4.0351      2.00000
    211      -4.0030      2.00000
    212      -3.9849      2.00000
    213      -3.9699      2.00000
    214      -3.9570      2.00000
    215      -3.9436      2.00000
    216      -3.9303      2.00000
    217      -3.9079      2.00000
    218      -3.8426      2.00000
    219      -3.8109      2.00000
    220      -3.7926      2.00000
    221      -3.7784      2.00000
    222      -3.7685      2.00000
    223      -3.7527      2.00000
    224      -3.7351      2.00000
    225      -3.7237      2.00000
    226      -3.7116      2.00000
    227      -3.6736      2.00000
    228      -3.6386      2.00000
    229      -3.6253      2.00000
    230      -3.6154      2.00000
    231      -3.5994      2.00000
    232      -3.5694      2.00000
    233      -3.5526      2.00000
    234      -3.5101      2.00000
    235      -3.4959      2.00000
    236      -3.4574      2.00000
    237      -3.4464      2.00000
    238      -3.4261      2.00000
    239      -3.3957      2.00000
    240      -3.3849      2.00000
    241      -3.3566      2.00000
    242      -3.2777      2.00000
    243      -3.2666      2.00000
    244      -3.2490      2.00000
    245      -3.2366      2.00000
    246      -3.2199      2.00000
    247      -3.2021      2.00000
    248      -3.1773      2.00000
    249      -3.1632      2.00000
    250      -3.1420      2.00000
    251      -3.1141      2.00000
    252      -3.0773      2.00000
    253      -3.0693      2.00000
    254      -3.0449      2.00000
    255      -3.0206      2.00000
    256      -3.0114      2.00001
    257      -2.9864      2.00001
    258      -2.9697      2.00002
    259      -2.9562      2.00004
    260      -2.9291      2.00008
    261      -2.9221      2.00010
    262      -2.9084      2.00015
    263      -2.8695      2.00044
    264      -2.8432      2.00086
    265      -2.8335      2.00109
    266      -2.8136      2.00174
    267      -2.7875      2.00312
    268      -2.7267      2.01035
    269      -2.7122      2.01330
    270      -2.6958      2.01740
    271      -2.6285      2.04273
    272      -2.6049      2.05359
    273      -2.5950      2.05796
    274      -2.5634      2.06886
    275      -2.5272      2.06782
    276      -2.4864      2.03148
    277      -2.4840      2.02765
    278      -2.4419      1.92249
    279      -2.4388      1.91153
    280      -2.4078      1.77603
    281       2.9099     -0.00000
    282       3.5413      0.00000
    283       3.6266      0.00000
    284       3.7804      0.00000
    285       4.0650      0.00000
    286       4.2176      0.00000
    287       4.4570      0.00000
    288       4.6707      0.00000
    289       4.7134      0.00000
    290       4.7369      0.00000
    291       4.8031      0.00000
    292       4.8708      0.00000
    293       5.0350      0.00000
    294       5.1240      0.00000
    295       5.1956      0.00000
    296       5.3350      0.00000
    297       5.4479      0.00000
    298       5.5851      0.00000
    299       5.6433      0.00000
    300       5.6575      0.00000
    301       5.7792      0.00000
    302       5.7979      0.00000
    303       5.8264      0.00000
    304       5.8853      0.00000
    305       5.9396      0.00000
    306       5.9678      0.00000
    307       6.0243      0.00000
    308       6.0993      0.00000
    309       6.1653      0.00000
    310       6.2080      0.00000
    311       6.2195      0.00000
    312       6.2465      0.00000
    313       6.2826      0.00000
    314       6.3301      0.00000
    315       6.3939      0.00000
    316       6.4447      0.00000
    317       6.4905      0.00000
    318       6.5362      0.00000
    319       6.5865      0.00000
    320       6.6177      0.00000
    321       6.6430      0.00000
    322       6.6735      0.00000
    323       6.7147      0.00000
    324       6.7280      0.00000
    325       6.7669      0.00000
    326       6.8214      0.00000
    327       6.8380      0.00000
    328       6.8623      0.00000
    329       6.8663      0.00000
    330       6.9048      0.00000
    331       6.9245      0.00000
    332       6.9464      0.00000
    333       6.9677      0.00000
    334       6.9836      0.00000
    335       7.0150      0.00000
    336       7.0331      0.00000
    337       7.0624      0.00000
    338       7.0966      0.00000
    339       7.1377      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.2094      2.00000
      2     -21.6829      2.00000
      3     -21.5985      2.00000
      4     -21.5539      2.00000
      5     -21.5147      2.00000
      6     -21.4599      2.00000
      7     -21.4343      2.00000
      8     -21.3295      2.00000
      9     -21.2578      2.00000
     10     -21.2304      2.00000
     11     -21.2172      2.00000
     12     -21.2101      2.00000
     13     -21.1921      2.00000
     14     -21.1768      2.00000
     15     -21.1277      2.00000
     16     -21.1250      2.00000
     17     -21.1071      2.00000
     18     -20.9443      2.00000
     19     -20.8531      2.00000
     20     -20.8082      2.00000
     21     -20.7719      2.00000
     22     -20.7360      2.00000
     23     -20.6609      2.00000
     24     -20.5738      2.00000
     25     -20.5362      2.00000
     26     -20.4948      2.00000
     27     -20.4756      2.00000
     28     -20.4237      2.00000
     29     -20.4234      2.00000
     30     -20.3999      2.00000
     31     -20.3045      2.00000
     32     -20.2637      2.00000
     33     -20.2105      2.00000
     34     -20.1965      2.00000
     35     -20.1909      2.00000
     36     -20.1881      2.00000
     37     -20.1277      2.00000
     38     -20.0647      2.00000
     39     -20.0349      2.00000
     40     -20.0232      2.00000
     41     -19.9849      2.00000
     42     -19.9582      2.00000
     43     -19.9225      2.00000
     44     -19.8992      2.00000
     45     -19.8695      2.00000
     46     -19.8646      2.00000
     47     -19.8146      2.00000
     48     -19.7966      2.00000
     49     -19.7653      2.00000
     50     -19.7497      2.00000
     51     -19.7338      2.00000
     52     -19.7277      2.00000
     53     -19.7138      2.00000
     54     -19.7033      2.00000
     55     -19.6811      2.00000
     56     -19.6760      2.00000
     57     -19.6643      2.00000
     58     -19.6588      2.00000
     59     -19.6569      2.00000
     60     -19.6446      2.00000
     61     -19.6209      2.00000
     62     -19.6142      2.00000
     63     -19.6106      2.00000
     64     -19.6057      2.00000
     65     -19.6002      2.00000
     66     -19.5998      2.00000
     67     -19.5895      2.00000
     68     -19.5866      2.00000
     69     -19.5664      2.00000
     70     -19.3943      2.00000
     71     -11.3428      2.00000
     72     -11.2704      2.00000
     73     -11.0560      2.00000
     74     -10.9233      2.00000
     75     -10.7525      2.00000
     76     -10.6883      2.00000
     77     -10.5624      2.00000
     78     -10.4655      2.00000
     79     -10.4351      2.00000
     80     -10.3854      2.00000
     81     -10.3642      2.00000
     82     -10.3590      2.00000
     83     -10.3336      2.00000
     84     -10.3018      2.00000
     85      -9.9071      2.00000
     86      -9.8895      2.00000
     87      -9.7561      2.00000
     88      -9.6990      2.00000
     89      -9.3112      2.00000
     90      -9.1543      2.00000
     91      -9.1358      2.00000
     92      -9.0879      2.00000
     93      -9.0727      2.00000
     94      -9.0410      2.00000
     95      -8.9815      2.00000
     96      -8.9688      2.00000
     97      -8.9197      2.00000
     98      -8.7394      2.00000
     99      -8.7318      2.00000
    100      -8.5590      2.00000
    101      -8.5051      2.00000
    102      -8.4527      2.00000
    103      -8.4096      2.00000
    104      -8.3850      2.00000
    105      -8.3617      2.00000
    106      -8.2805      2.00000
    107      -8.2680      2.00000
    108      -8.2531      2.00000
    109      -8.2204      2.00000
    110      -8.1039      2.00000
    111      -8.0010      2.00000
    112      -7.9548      2.00000
    113      -7.9333      2.00000
    114      -7.8772      2.00000
    115      -7.8521      2.00000
    116      -7.8178      2.00000
    117      -7.7852      2.00000
    118      -7.7817      2.00000
    119      -7.7227      2.00000
    120      -7.6721      2.00000
    121      -7.6546      2.00000
    122      -7.6334      2.00000
    123      -7.6032      2.00000
    124      -7.5792      2.00000
    125      -7.5651      2.00000
    126      -7.5603      2.00000
    127      -7.5365      2.00000
    128      -7.5116      2.00000
    129      -7.5035      2.00000
    130      -7.4625      2.00000
    131      -7.4284      2.00000
    132      -7.4076      2.00000
    133      -7.3949      2.00000
    134      -7.3495      2.00000
    135      -7.2962      2.00000
    136      -7.2793      2.00000
    137      -7.2543      2.00000
    138      -7.2033      2.00000
    139      -6.9888      2.00000
    140      -6.9497      2.00000
    141      -6.7578      2.00000
    142      -6.3744      2.00000
    143      -6.0154      2.00000
    144      -5.8613      2.00000
    145      -5.7064      2.00000
    146      -5.6502      2.00000
    147      -5.5213      2.00000
    148      -5.4929      2.00000
    149      -5.4872      2.00000
    150      -5.4653      2.00000
    151      -5.4301      2.00000
    152      -5.4152      2.00000
    153      -5.3952      2.00000
    154      -5.3812      2.00000
    155      -5.3600      2.00000
    156      -5.3358      2.00000
    157      -5.3201      2.00000
    158      -5.2895      2.00000
    159      -5.2619      2.00000
    160      -5.2328      2.00000
    161      -5.2141      2.00000
    162      -5.1614      2.00000
    163      -5.1523      2.00000
    164      -5.0861      2.00000
    165      -5.0597      2.00000
    166      -5.0401      2.00000
    167      -5.0231      2.00000
    168      -5.0063      2.00000
    169      -4.9712      2.00000
    170      -4.9528      2.00000
    171      -4.9395      2.00000
    172      -4.9176      2.00000
    173      -4.9005      2.00000
    174      -4.8877      2.00000
    175      -4.8722      2.00000
    176      -4.8073      2.00000
    177      -4.7797      2.00000
    178      -4.7547      2.00000
    179      -4.7444      2.00000
    180      -4.7145      2.00000
    181      -4.6891      2.00000
    182      -4.6760      2.00000
    183      -4.6623      2.00000
    184      -4.6473      2.00000
    185      -4.6292      2.00000
    186      -4.6088      2.00000
    187      -4.5986      2.00000
    188      -4.5731      2.00000
    189      -4.5539      2.00000
    190      -4.5272      2.00000
    191      -4.4934      2.00000
    192      -4.4816      2.00000
    193      -4.4438      2.00000
    194      -4.4226      2.00000
    195      -4.4058      2.00000
    196      -4.3743      2.00000
    197      -4.3420      2.00000
    198      -4.3224      2.00000
    199      -4.3012      2.00000
    200      -4.2751      2.00000
    201      -4.2284      2.00000
    202      -4.1891      2.00000
    203      -4.1573      2.00000
    204      -4.1343      2.00000
    205      -4.1173      2.00000
    206      -4.1085      2.00000
    207      -4.0755      2.00000
    208      -4.0666      2.00000
    209      -4.0446      2.00000
    210      -4.0224      2.00000
    211      -4.0066      2.00000
    212      -3.9808      2.00000
    213      -3.9582      2.00000
    214      -3.9322      2.00000
    215      -3.9238      2.00000
    216      -3.9043      2.00000
    217      -3.8713      2.00000
    218      -3.8591      2.00000
    219      -3.8368      2.00000
    220      -3.8049      2.00000
    221      -3.8023      2.00000
    222      -3.7752      2.00000
    223      -3.7546      2.00000
    224      -3.7503      2.00000
    225      -3.7107      2.00000
    226      -3.6773      2.00000
    227      -3.6679      2.00000
    228      -3.6626      2.00000
    229      -3.6208      2.00000
    230      -3.5807      2.00000
    231      -3.5601      2.00000
    232      -3.5492      2.00000
    233      -3.5369      2.00000
    234      -3.5136      2.00000
    235      -3.4689      2.00000
    236      -3.4491      2.00000
    237      -3.4446      2.00000
    238      -3.4149      2.00000
    239      -3.3784      2.00000
    240      -3.3481      2.00000
    241      -3.3292      2.00000
    242      -3.2922      2.00000
    243      -3.2624      2.00000
    244      -3.2577      2.00000
    245      -3.2213      2.00000
    246      -3.2050      2.00000
    247      -3.2030      2.00000
    248      -3.1891      2.00000
    249      -3.1592      2.00000
    250      -3.1428      2.00000
    251      -3.1337      2.00000
    252      -3.1205      2.00000
    253      -3.1070      2.00000
    254      -3.0731      2.00000
    255      -3.0495      2.00000
    256      -3.0431      2.00000
    257      -3.0221      2.00000
    258      -2.9830      2.00002
    259      -2.9648      2.00003
    260      -2.9590      2.00003
    261      -2.9108      2.00014
    262      -2.8849      2.00029
    263      -2.8725      2.00041
    264      -2.8540      2.00066
    265      -2.8467      2.00079
    266      -2.8129      2.00177
    267      -2.7965      2.00256
    268      -2.7427      2.00772
    269      -2.7273      2.01023
    270      -2.6911      2.01873
    271      -2.6073      2.05249
    272      -2.6002      2.05569
    273      -2.5925      2.05901
    274      -2.5618      2.06920
    275      -2.5098      2.05813
    276      -2.5023      2.05148
    277      -2.4623      1.98308
    278      -2.4426      1.92487
    279      -2.4245      1.85503
    280      -2.4163      1.81783
    281       3.1285      0.00000
    282       3.3587      0.00000
    283       3.6004      0.00000
    284       3.6145      0.00000
    285       4.1005      0.00000
    286       4.2220      0.00000
    287       4.4188      0.00000
    288       4.6140      0.00000
    289       4.6868      0.00000
    290       4.7258      0.00000
    291       4.8413      0.00000
    292       4.9667      0.00000
    293       5.1115      0.00000
    294       5.1341      0.00000
    295       5.2803      0.00000
    296       5.3408      0.00000
    297       5.4977      0.00000
    298       5.5625      0.00000
    299       5.6319      0.00000
    300       5.6736      0.00000
    301       5.7266      0.00000
    302       5.7452      0.00000
    303       5.7838      0.00000
    304       5.8586      0.00000
    305       5.9159      0.00000
    306       5.9593      0.00000
    307       6.0218      0.00000
    308       6.0753      0.00000
    309       6.1186      0.00000
    310       6.1674      0.00000
    311       6.2247      0.00000
    312       6.2773      0.00000
    313       6.3144      0.00000
    314       6.4127      0.00000
    315       6.4566      0.00000
    316       6.4779      0.00000
    317       6.5049      0.00000
    318       6.5080      0.00000
    319       6.5558      0.00000
    320       6.5637      0.00000
    321       6.5936      0.00000
    322       6.6802      0.00000
    323       6.6887      0.00000
    324       6.7198      0.00000
    325       6.7241      0.00000
    326       6.7698      0.00000
    327       6.8384      0.00000
    328       6.8666      0.00000
    329       6.8806      0.00000
    330       6.9080      0.00000
    331       6.9335      0.00000
    332       6.9776      0.00000
    333       6.9970      0.00000
    334       7.0173      0.00000
    335       7.0506      0.00000
    336       7.0889      0.00000
    337       7.1236      0.00000
    338       7.1496      0.00000
    339       7.1870      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1912      2.00000
      2     -21.7168      2.00000
      3     -21.5480      2.00000
      4     -21.5350      2.00000
      5     -21.4813      2.00000
      6     -21.4353      2.00000
      7     -21.4076      2.00000
      8     -21.3862      2.00000
      9     -21.3697      2.00000
     10     -21.3458      2.00000
     11     -21.2860      2.00000
     12     -21.2545      2.00000
     13     -21.1661      2.00000
     14     -21.1304      2.00000
     15     -21.0959      2.00000
     16     -21.0558      2.00000
     17     -21.0087      2.00000
     18     -20.9396      2.00000
     19     -20.9098      2.00000
     20     -20.8058      2.00000
     21     -20.7777      2.00000
     22     -20.7733      2.00000
     23     -20.6709      2.00000
     24     -20.5838      2.00000
     25     -20.5520      2.00000
     26     -20.5349      2.00000
     27     -20.4787      2.00000
     28     -20.4173      2.00000
     29     -20.3513      2.00000
     30     -20.3139      2.00000
     31     -20.2743      2.00000
     32     -20.2602      2.00000
     33     -20.2292      2.00000
     34     -20.1807      2.00000
     35     -20.1604      2.00000
     36     -20.1068      2.00000
     37     -20.0696      2.00000
     38     -20.0251      2.00000
     39     -20.0175      2.00000
     40     -20.0027      2.00000
     41     -20.0007      2.00000
     42     -19.9932      2.00000
     43     -19.9620      2.00000
     44     -19.9458      2.00000
     45     -19.8885      2.00000
     46     -19.8588      2.00000
     47     -19.8447      2.00000
     48     -19.7963      2.00000
     49     -19.7873      2.00000
     50     -19.7652      2.00000
     51     -19.7393      2.00000
     52     -19.7225      2.00000
     53     -19.7125      2.00000
     54     -19.7062      2.00000
     55     -19.6897      2.00000
     56     -19.6818      2.00000
     57     -19.6710      2.00000
     58     -19.6636      2.00000
     59     -19.6485      2.00000
     60     -19.6461      2.00000
     61     -19.6390      2.00000
     62     -19.6261      2.00000
     63     -19.6216      2.00000
     64     -19.6130      2.00000
     65     -19.6047      2.00000
     66     -19.5927      2.00000
     67     -19.5911      2.00000
     68     -19.5874      2.00000
     69     -19.5797      2.00000
     70     -19.3904      2.00000
     71     -11.1913      2.00000
     72     -11.0316      2.00000
     73     -10.9624      2.00000
     74     -10.9358      2.00000
     75     -10.9193      2.00000
     76     -10.7512      2.00000
     77     -10.7001      2.00000
     78     -10.6588      2.00000
     79     -10.6251      2.00000
     80     -10.5702      2.00000
     81     -10.3597      2.00000
     82     -10.2720      2.00000
     83     -10.2048      2.00000
     84     -10.1650      2.00000
     85      -9.8394      2.00000
     86      -9.8227      2.00000
     87      -9.7473      2.00000
     88      -9.5956      2.00000
     89      -9.3798      2.00000
     90      -9.2966      2.00000
     91      -9.2836      2.00000
     92      -9.1401      2.00000
     93      -9.0519      2.00000
     94      -8.9601      2.00000
     95      -8.9285      2.00000
     96      -8.8767      2.00000
     97      -8.7847      2.00000
     98      -8.6972      2.00000
     99      -8.6267      2.00000
    100      -8.6200      2.00000
    101      -8.5741      2.00000
    102      -8.5048      2.00000
    103      -8.4363      2.00000
    104      -8.4090      2.00000
    105      -8.3708      2.00000
    106      -8.3218      2.00000
    107      -8.2878      2.00000
    108      -8.2811      2.00000
    109      -8.2428      2.00000
    110      -8.1112      2.00000
    111      -8.0301      2.00000
    112      -7.9560      2.00000
    113      -7.8986      2.00000
    114      -7.8933      2.00000
    115      -7.7788      2.00000
    116      -7.7529      2.00000
    117      -7.7462      2.00000
    118      -7.7346      2.00000
    119      -7.7179      2.00000
    120      -7.6845      2.00000
    121      -7.6615      2.00000
    122      -7.6495      2.00000
    123      -7.6214      2.00000
    124      -7.6042      2.00000
    125      -7.5668      2.00000
    126      -7.5460      2.00000
    127      -7.5153      2.00000
    128      -7.5023      2.00000
    129      -7.4977      2.00000
    130      -7.4679      2.00000
    131      -7.4552      2.00000
    132      -7.4135      2.00000
    133      -7.3957      2.00000
    134      -7.3525      2.00000
    135      -7.3348      2.00000
    136      -7.2970      2.00000
    137      -7.2765      2.00000
    138      -7.2487      2.00000
    139      -6.9806      2.00000
    140      -6.9089      2.00000
    141      -6.7564      2.00000
    142      -6.4274      2.00000
    143      -5.9608      2.00000
    144      -5.8690      2.00000
    145      -5.6953      2.00000
    146      -5.6415      2.00000
    147      -5.5556      2.00000
    148      -5.5452      2.00000
    149      -5.5390      2.00000
    150      -5.4712      2.00000
    151      -5.4495      2.00000
    152      -5.3898      2.00000
    153      -5.3855      2.00000
    154      -5.3477      2.00000
    155      -5.3179      2.00000
    156      -5.2900      2.00000
    157      -5.2705      2.00000
    158      -5.2494      2.00000
    159      -5.2364      2.00000
    160      -5.2003      2.00000
    161      -5.1856      2.00000
    162      -5.1699      2.00000
    163      -5.1344      2.00000
    164      -5.1146      2.00000
    165      -5.0814      2.00000
    166      -5.0629      2.00000
    167      -5.0516      2.00000
    168      -5.0066      2.00000
    169      -5.0021      2.00000
    170      -4.9848      2.00000
    171      -4.9837      2.00000
    172      -4.9349      2.00000
    173      -4.9095      2.00000
    174      -4.8628      2.00000
    175      -4.8374      2.00000
    176      -4.8183      2.00000
    177      -4.7649      2.00000
    178      -4.7591      2.00000
    179      -4.7478      2.00000
    180      -4.7327      2.00000
    181      -4.6959      2.00000
    182      -4.6834      2.00000
    183      -4.6796      2.00000
    184      -4.6519      2.00000
    185      -4.6408      2.00000
    186      -4.6201      2.00000
    187      -4.5991      2.00000
    188      -4.5828      2.00000
    189      -4.5457      2.00000
    190      -4.5238      2.00000
    191      -4.5143      2.00000
    192      -4.4644      2.00000
    193      -4.4486      2.00000
    194      -4.4111      2.00000
    195      -4.3825      2.00000
    196      -4.3289      2.00000
    197      -4.3199      2.00000
    198      -4.2876      2.00000
    199      -4.2671      2.00000
    200      -4.2075      2.00000
    201      -4.1991      2.00000
    202      -4.1754      2.00000
    203      -4.1374      2.00000
    204      -4.1361      2.00000
    205      -4.1146      2.00000
    206      -4.1032      2.00000
    207      -4.0827      2.00000
    208      -4.0603      2.00000
    209      -4.0511      2.00000
    210      -4.0153      2.00000
    211      -4.0040      2.00000
    212      -3.9922      2.00000
    213      -3.9556      2.00000
    214      -3.9481      2.00000
    215      -3.9049      2.00000
    216      -3.8805      2.00000
    217      -3.8754      2.00000
    218      -3.8592      2.00000
    219      -3.8193      2.00000
    220      -3.8137      2.00000
    221      -3.7857      2.00000
    222      -3.7643      2.00000
    223      -3.7541      2.00000
    224      -3.7443      2.00000
    225      -3.7381      2.00000
    226      -3.7089      2.00000
    227      -3.6898      2.00000
    228      -3.6886      2.00000
    229      -3.6563      2.00000
    230      -3.6427      2.00000
    231      -3.6308      2.00000
    232      -3.6014      2.00000
    233      -3.5583      2.00000
    234      -3.5301      2.00000
    235      -3.4842      2.00000
    236      -3.4623      2.00000
    237      -3.4513      2.00000
    238      -3.4278      2.00000
    239      -3.4028      2.00000
    240      -3.3628      2.00000
    241      -3.3435      2.00000
    242      -3.3019      2.00000
    243      -3.2801      2.00000
    244      -3.2753      2.00000
    245      -3.2641      2.00000
    246      -3.2005      2.00000
    247      -3.1744      2.00000
    248      -3.1524      2.00000
    249      -3.1422      2.00000
    250      -3.1360      2.00000
    251      -3.1045      2.00000
    252      -3.0685      2.00000
    253      -3.0483      2.00000
    254      -3.0268      2.00000
    255      -3.0036      2.00001
    256      -2.9892      2.00001
    257      -2.9819      2.00002
    258      -2.9704      2.00002
    259      -2.9442      2.00005
    260      -2.9361      2.00007
    261      -2.9182      2.00011
    262      -2.8930      2.00023
    263      -2.8831      2.00031
    264      -2.8622      2.00053
    265      -2.8552      2.00064
    266      -2.8256      2.00131
    267      -2.7879      2.00309
    268      -2.7537      2.00624
    269      -2.7191      2.01181
    270      -2.6977      2.01689
    271      -2.6457      2.03510
    272      -2.6192      2.04698
    273      -2.5727      2.06637
    274      -2.5384      2.07045
    275      -2.5285      2.06824
    276      -2.5255      2.06718
    277      -2.4905      2.03747
    278      -2.4819      2.02412
    279      -2.4427      1.92546
    280      -2.4327      1.88873
    281       3.3193      0.00000
    282       3.6080      0.00000
    283       3.9250      0.00000
    284       3.9979      0.00000
    285       4.0308      0.00000
    286       4.0599      0.00000
    287       4.1653      0.00000
    288       4.2342      0.00000
    289       4.5080      0.00000
    290       4.6150      0.00000
    291       4.7170      0.00000
    292       4.7723      0.00000
    293       4.9208      0.00000
    294       5.0443      0.00000
    295       5.2229      0.00000
    296       5.2691      0.00000
    297       5.3616      0.00000
    298       5.4016      0.00000
    299       5.4614      0.00000
    300       5.5505      0.00000
    301       5.6363      0.00000
    302       5.6900      0.00000
    303       5.8585      0.00000
    304       5.9602      0.00000
    305       6.0282      0.00000
    306       6.1196      0.00000
    307       6.1898      0.00000
    308       6.2100      0.00000
    309       6.2477      0.00000
    310       6.3287      0.00000
    311       6.3563      0.00000
    312       6.4197      0.00000
    313       6.4480      0.00000
    314       6.4731      0.00000
    315       6.5021      0.00000
    316       6.5451      0.00000
    317       6.5693      0.00000
    318       6.6068      0.00000
    319       6.6559      0.00000
    320       6.6663      0.00000
    321       6.6886      0.00000
    322       6.7510      0.00000
    323       6.7731      0.00000
    324       6.8074      0.00000
    325       6.8396      0.00000
    326       6.8619      0.00000
    327       6.8807      0.00000
    328       6.9003      0.00000
    329       6.9266      0.00000
    330       6.9411      0.00000
    331       6.9560      0.00000
    332       6.9963      0.00000
    333       6.9989      0.00000
    334       7.0293      0.00000
    335       7.0429      0.00000
    336       7.0650      0.00000
    337       7.1164      0.00000
    338       7.1364      0.00000
    339       7.1752      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  -0.001  -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
 -0.001  -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   0.205   0.021   0.076  -0.083  -0.010  -0.033
 -7.077   3.881  -0.123  -0.014  -0.043   0.048   0.006   0.019
  0.205  -0.123   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
  0.076  -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   57496.42922 57413.93409-68880.01803    16.40453   306.13720  -156.03638
  Hartree 67585.80115 67189.39315-56741.08416    36.38457   299.06771   -43.71863
  E(xc)   -2611.09656 -2609.39733 -2610.85624     0.81623    -0.15749    -0.37280
  Local  ************************117730.66591   -28.53914  -607.66834   155.96394
  n-local  -803.42291  -795.68583  -779.58035    -8.99684    -0.65770    -4.32264
  augment   336.92612   331.38142   328.88053    -0.39395     0.28984     3.19280
  Kinetic 10556.73213 10467.41630 10427.41550    -8.44283     3.70519    47.99953
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -15.8918995    -26.0261492    -40.9796347      7.2325657      0.7164143      2.7058196
  in kB      -11.4460077    -18.7451163    -29.5152392      5.2091950      0.5159914      1.9488439
  external PRESSURE =     -19.9021211 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 0.737E+02   -.469E+01 -.101E+02 -.737E+02   -.424E+00 -.674E+00 -.269E-01   0.235E-03 -.560E-04 -.144E-02
   0.218E+01 0.776E+01 0.231E+03   -.232E+01 -.754E+01 -.231E+03   0.714E-01 -.277E+00 -.372E+00   0.167E-03 -.307E-04 -.104E-02
   0.380E+02 0.573E+02 -.456E+03   -.380E+02 -.583E+02 0.456E+03   0.949E-01 0.109E+01 -.384E+00   -.208E-05 -.777E-04 -.788E-03
   0.218E+01 -.919E+01 0.508E+03   -.254E+01 0.119E+02 -.509E+03   0.338E+00 -.270E+01 0.138E+01   0.531E-03 -.731E-03 0.160E-02
   0.191E+02 -.180E+01 -.749E+02   -.162E+02 0.258E+01 0.755E+02   -.301E+01 -.477E+00 -.132E+01   -.868E-04 -.108E-03 -.152E-02
   0.816E+01 0.269E+00 0.375E+03   -.795E+01 -.987E-01 -.375E+03   -.201E+00 -.156E+00 0.190E+00   0.522E-03 -.200E-03 -.360E-03
   -.120E+02 0.964E+01 -.214E+03   0.592E+01 -.659E+01 0.215E+03   0.596E+01 -.321E+01 -.125E+01   0.258E-03 -.347E-04 -.137E-02
   0.360E+00 0.162E+00 0.748E+02   -.367E+00 -.248E+00 -.748E+02   -.357E-01 -.703E-01 0.892E-01   0.204E-03 0.102E-03 -.160E-02
   -.345E+00 0.569E+01 0.228E+03   0.328E+00 -.531E+01 -.228E+03   0.382E-01 -.358E+00 -.288E+00   0.220E-03 0.715E-04 -.895E-03
   0.244E+02 -.595E+02 -.439E+03   -.252E+02 0.595E+02 0.440E+03   0.881E+00 0.113E+00 -.897E+00   -.232E-03 -.142E-03 -.136E-02
   0.301E+01 -.144E+02 0.509E+03   -.323E+01 0.170E+02 -.511E+03   0.239E+00 -.260E+01 0.153E+01   0.193E-03 0.408E-03 0.110E-02
   0.129E+02 0.497E+01 -.101E+03   -.123E+02 -.498E+01 0.100E+03   -.380E+00 0.229E-01 0.434E+00   -.479E-05 0.107E-04 -.142E-02
   0.663E+01 -.219E+01 0.374E+03   -.654E+01 0.217E+01 -.374E+03   -.891E-01 -.285E-01 0.261E+00   0.351E-03 0.158E-04 -.505E-03
   -.578E+00 0.121E+02 -.274E+03   0.129E+01 -.122E+02 0.274E+03   -.750E+00 0.449E-01 -.728E+00   0.130E-03 0.230E-03 -.152E-02
   -.420E+01 -.171E+01 0.804E+02   0.432E+01 0.122E+01 -.809E+02   -.574E-01 0.409E+00 0.242E+00   -.190E-03 -.762E-04 -.130E-02
   -.634E+01 0.638E+01 0.227E+03   0.635E+01 -.606E+01 -.227E+03   0.687E-01 -.330E+00 0.175E+00   -.205E-03 -.792E-04 -.869E-03
   -.418E+02 0.918E+02 -.488E+03   0.391E+02 -.876E+02 0.485E+03   0.279E+01 -.423E+01 0.227E+01   0.651E-04 -.204E-03 -.112E-02
   -.579E+01 -.437E+01 0.511E+03   0.535E+01 0.719E+01 -.512E+03   0.451E+00 -.279E+01 0.152E+01   -.650E-03 0.292E-03 0.103E-02
   0.120E+01 -.156E+02 -.664E+02   -.153E+01 0.169E+02 0.659E+02   0.139E+00 -.434E+00 0.112E+00   0.314E-04 -.389E-04 -.163E-02
   -.123E+01 0.637E+00 0.381E+03   0.128E+01 -.688E+00 -.380E+03   -.128E-01 0.496E-01 -.444E+00   -.455E-03 0.342E-04 -.113E-03
   -.814E+01 -.212E+02 -.226E+03   0.107E+02 0.212E+02 0.224E+03   -.274E+01 0.113E+00 0.113E+01   -.117E-03 -.159E-03 -.142E-02
   -.325E+01 -.846E+01 0.744E+02   0.307E+01 0.749E+01 -.741E+02   0.120E+00 0.894E+00 -.229E+00   -.126E-03 0.531E-04 -.143E-02
   0.127E-01 0.450E+01 0.232E+03   0.265E+00 -.429E+01 -.232E+03   -.288E+00 -.179E+00 0.183E+00   -.137E-03 0.267E-04 -.660E-03
   -.218E+02 -.757E+02 -.459E+03   0.186E+02 0.772E+02 0.464E+03   0.319E+01 -.131E+01 -.501E+01   0.453E-03 0.657E-03 -.152E-02
   -.654E+01 -.672E+01 0.512E+03   0.596E+01 0.951E+01 -.514E+03   0.586E+00 -.278E+01 0.153E+01   -.481E-03 0.573E-03 0.117E-02
   -.468E+01 0.256E+01 -.104E+03   0.369E+01 -.407E+01 0.102E+03   0.132E+01 0.848E+00 0.234E+01   0.484E-04 0.270E-04 -.156E-02
   -.262E+01 -.648E+01 0.385E+03   0.242E+01 0.607E+01 -.385E+03   0.206E+00 0.393E+00 -.208E+00   -.265E-03 0.223E-03 -.448E-03
   -.294E+02 0.184E+02 -.279E+03   0.257E+02 -.184E+02 0.278E+03   0.380E+01 0.180E+00 0.626E+00   -.160E-03 0.195E-03 -.138E-02
   -.265E+02 0.250E+02 -.543E+03   0.302E+02 -.247E+02 0.541E+03   -.390E+01 -.282E+00 0.266E+01   0.537E-03 -.460E-03 -.105E-02
   -.334E+01 0.646E+02 -.567E+03   0.103E+01 -.637E+02 0.564E+03   0.227E+01 -.958E+00 0.277E+01   -.217E-03 -.723E-03 -.111E-02
   0.302E+02 -.236E+02 -.548E+03   -.250E+02 0.230E+02 0.552E+03   -.513E+01 0.598E+00 -.401E+01   -.174E-02 0.160E-03 -.200E-02
   0.762E+02 -.479E+02 0.903E+03   -.960E+02 0.410E+02 -.928E+03   0.198E+02 0.690E+01 0.254E+02   0.663E-03 -.361E-03 0.251E-02
   0.543E+02 -.259E+02 -.114E+03   -.646E+02 0.380E+02 0.127E+03   0.102E+02 -.121E+02 -.130E+02   0.681E-04 -.110E-03 -.207E-02
   0.108E+03 0.538E+01 0.458E+03   -.132E+03 -.711E+01 -.457E+03   0.240E+02 0.177E+01 -.448E+00   0.572E-03 -.265E-04 -.120E-02
   0.763E+02 0.101E+03 -.339E+03   -.838E+02 -.112E+03 0.320E+03   0.752E+01 0.109E+02 0.195E+02   0.161E-03 -.313E-03 -.186E-02
   -.382E+02 0.794E+02 0.863E+03   0.317E+02 -.109E+03 -.848E+03   0.656E+01 0.291E+02 -.146E+02   0.562E-03 -.122E-02 0.206E-02
   -.614E+02 -.287E+02 0.709E+02   0.798E+02 0.382E+02 -.798E+02   -.185E+02 -.958E+01 0.887E+01   0.290E-03 -.223E-03 -.224E-02
   -.858E+02 0.655E+01 0.448E+03   0.107E+03 -.913E+01 -.447E+03   -.212E+02 0.246E+01 -.261E+00   0.267E-03 -.106E-03 -.103E-02
   0.159E+02 -.233E+02 -.627E+03   -.705E+01 0.999E+01 0.645E+03   -.877E+01 0.133E+02 -.187E+02   -.741E-04 -.343E-03 -.184E-02
   0.168E+02 0.974E+02 0.708E+03   -.205E+02 -.120E+03 -.712E+03   0.371E+01 0.230E+02 0.415E+01   0.222E-03 -.462E-05 0.608E-03
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 -----------------------------------------------------------------------------------------------
   -.976E+02 -.779E+02 0.564E+02   -.213E-13 -.398E-12 0.682E-12   0.976E+02 0.779E+02 -.563E+02   -.182E-02 -.184E-03 -.877E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.20464      1.27146      9.04671        -0.043952      0.023121      0.043940
      3.59852      1.21201      7.19910        -0.067572     -0.054604      0.026240
      2.94207      0.86577     14.26808         0.042405      0.044366     -0.104611
      0.93550      3.87752      3.50982        -0.016502     -0.011220      0.085559
      0.86725      3.72603     10.84013        -0.190007      0.299828     -0.708374
      3.38170      3.61775      5.35951         0.015086      0.013815      0.070749
      3.33757      3.38994     12.57045        -0.092084     -0.155691      0.064452
      1.21249      6.15458      8.95201        -0.042016     -0.156382      0.088306
      3.65594      6.08705      7.18763         0.021721      0.024432      0.115736
      3.07902      5.78941     14.36837         0.060816      0.078981      0.090515
      1.06302      8.73520      3.43736         0.018106     -0.009815      0.088512
      0.81718      8.54004     10.86348         0.184729      0.012892     -0.065551
      3.46113      8.49872      5.35635        -0.001424     -0.048267      0.094555
      3.31895      8.20208     12.62113        -0.037959     -0.063503     -0.094660
      6.04509      1.69179      9.06343         0.064233     -0.087125     -0.230935
      8.42924      0.96791      7.22369         0.072939     -0.003122     -0.005107
      7.88014      1.22141     14.48146         0.110404     -0.024751     -0.066588
      5.77098      3.59982      3.48316         0.014122      0.021735      0.071565
      5.80366      4.14238     10.80307        -0.184247      0.904338     -0.346283
      8.20936      3.39079      5.37960         0.034654     -0.000797      0.100343
      8.12559      3.45148     12.56192        -0.140564      0.049983     -0.118767
      6.11699      6.61877      9.02632        -0.054974     -0.073590      0.114062
      8.49158      5.89577      7.15046        -0.010422      0.031223      0.090768
      7.92591      6.44692     15.32424         0.036395      0.125878      0.074143
      5.84218      8.47711      3.46119         0.000382      0.010860      0.079491
      5.70641      9.01642     10.85556         0.334685     -0.667841      0.477002
      8.30775      8.28976      5.30811         0.003374     -0.013087      0.118717
      8.13969      8.34678     12.78247         0.122998      0.106900     -0.074215
      9.38702      3.80244     15.25007        -0.137658     -0.012174     -0.035465
      5.24138      2.20702     15.29275        -0.041789     -0.039526     -0.162928
      5.81792      4.91231     16.85268         0.089733     -0.015728      0.022708
      0.65333      0.17188      2.42458        -0.010126     -0.011857     -0.031701
      0.74994      0.30361     10.27605        -0.126952      0.036531     -0.133335
      2.89341      2.36961      6.29161        -0.002659      0.040337     -0.020040
      2.95591      1.81249     12.91943         0.051997     -0.011028      0.108807
      1.46045      2.64167      2.52413         0.008768      0.008782     -0.041111
      1.47769      2.71859      9.72552        -0.037301     -0.100267     -0.069110
      4.03057      4.79419      6.27937         0.009443     -0.110381     -0.060591
      3.41673      4.27650     13.93215         0.038668     -0.007172      0.024648
      4.48867      3.03385      4.31613         0.055963     -0.022243     -0.049177
      4.32554      3.67707     11.26406        -0.411318     -0.667130      1.162166
      2.12600      4.26732      4.55778        -0.072769      0.019416     -0.052563
      1.88890      3.95244     12.04128        -0.052321     -0.007086     -0.039507
      2.56083      0.70821      8.35057         0.043219      0.000013     -0.030727
      1.45588      0.70809     14.91902         0.029571      0.058890      0.008945
      0.09234      1.43359      7.87808        -0.023956      0.028717     -0.044719
      8.73407      2.26839     15.43194        -0.017381      0.074799     -0.010033
      0.45069      5.09392      2.57366         0.006541     -0.002722     -0.017529
      0.64666      5.15975     10.10701        -0.244902      0.122850     -0.336040
      2.96019      7.25541      6.28748        -0.024796      0.083746     -0.069025
      3.61638      6.69955     13.12256         0.015798     -0.038686     -0.009854
      1.57142      7.45479      2.50207         0.002646     -0.011448     -0.032240
      1.35941      7.60751      9.65855        -0.017905      0.094638      0.091897
      4.06550      9.69238      6.28906         0.018332     -0.062795     -0.042000
      3.64194      9.19622     13.86864        -0.013080      0.104970      0.082769
      4.59993      7.91068      4.35144         0.058179      0.007942     -0.044269
      4.24174      8.50351     11.33393         0.317137      0.212644     -0.350395
      2.23129      9.13437      4.50555        -0.069123      0.022198     -0.053649
      1.77182      8.46809     12.18000         0.058062     -0.021690      0.031708
      2.65578      5.64968      8.40041         0.021238      0.020580     -0.052014
      0.23574      6.28246      7.66394         0.011243      0.047225     -0.050332
      9.00278      5.29200     15.90106         0.029538     -0.113610     -0.047880
      5.39286      9.64919      2.45196         0.025826     -0.018783     -0.026918
      5.56414      0.80571     10.34677         0.081779     -0.044980      0.252324
      7.92117      1.92295      6.01240        -0.025128      0.062710     -0.026487
      7.60122      1.97640     13.04649        -0.012680     -0.080718      0.055456
      6.29447      2.33133      2.54012        -0.008688     -0.005225     -0.031007
      6.37552      3.18754      9.61375         0.058103     -0.057831      0.200036
      8.52188      4.35878      6.64657        -0.008391     -0.108187     -0.089010
      8.93725      4.19409     13.73072         0.086439      0.064063      0.132569
      9.45771      3.23266      4.35854         0.092077     -0.016542     -0.078392
      9.17844      3.20512     11.41567         1.068133     -0.332504     -1.684485
      6.93539      3.97313      4.56129        -0.069191      0.020135     -0.051104
      6.83986      4.26548     12.05001         0.092598     -0.033482      0.087077
      7.34988      0.97375      8.43341        -0.099893      0.029613      0.068455
      6.46508      1.06351     15.31279         0.031610     -0.053256     -0.024887
      4.90850      1.83569      7.92020         0.042661      0.016767      0.057616
      3.79817      1.49384     15.52215        -0.041358     -0.069384     -0.020017
      5.35614      4.78866      2.48025         0.012407      0.009449     -0.044881
      5.68422      5.66589     10.26642        -0.213517      0.037065     -0.335996
      8.00619      6.80270      5.89388        -0.016742      0.077817     -0.069312
      8.04839      7.01616     13.76093        -0.017680     -0.099998      0.082067
      6.33458      7.19421      2.52223         0.011669      0.004122     -0.028480
      6.27448      8.11851      9.63065        -0.019533      0.124246     -0.050153
      8.62408      9.22829      6.60010         0.004299     -0.071483     -0.058244
      8.56622      9.54639     13.94378        -0.022082      0.101705     -0.007608
      9.55504      8.15649      4.28762         0.093003     -0.006022     -0.072295
      9.08290      8.09782     11.38952        -1.033738      0.291190      2.145593
      7.03777      8.88650      4.49301        -0.084841      0.050508     -0.074780
      6.71005      8.84484     12.16638        -0.059870      0.033061     -0.008768
      7.51958      6.08489      8.43223        -0.002316     -0.013666     -0.028314
      6.46859      5.76025     15.57936        -0.031919     -0.077289      0.081745
      5.02470      6.66391      7.83341        -0.034179      0.016869     -0.082716
      3.94246      5.90391     15.75379         0.067155     -0.040354     -0.161216
      5.36702      3.41391     16.34454         0.120531      0.159832      0.108616
      5.25567      2.71012     13.71368        -0.060035      0.010262      0.053310
      8.17911      7.66779     16.40166        -0.071003      0.031810     -0.064724
      1.16892      3.60876     15.76332         0.050240     -0.044061      0.015292
      1.56963      6.33944     14.64257        -0.221625     -0.036943      0.085675
      7.06576      4.54890     17.91798         0.032998      0.055183     -0.103145
      4.77328      5.64213     17.93909        -0.098906     -0.069889     -0.652836
      0.96103      1.11568      2.52083        -0.000449     -0.002555      0.004681
      1.90207      2.92574      1.70741         0.007079     -0.012030      0.017237
      0.89076      5.98822      2.57460        -0.000221     -0.007211      0.009792
      2.00258      7.70348      1.66802         0.001135     -0.010352      0.033018
      5.72800      0.84158      2.53904         0.001753     -0.012062     -0.012979
      6.67070      2.59686      1.68494         0.001575     -0.005908      0.021882
      5.73064      5.71084      2.54542         0.006161     -0.005310      0.007147
      6.72419      7.44694      1.66909         0.007983     -0.013729      0.029062
      5.94982      2.26023     13.18516         0.086496     -0.007800     -0.074256
      0.77045      0.15223     14.50261        -0.047643     -0.038163     -0.043585
      7.54750      8.40904     16.35530         0.122916     -0.079731      0.030506
      1.44709      2.66919     15.79229         0.015542      0.050896      0.004137
      1.09308      5.99849     15.42627         0.038223      0.084192     -0.133146
      7.82710      5.15411     17.90114         0.052964     -0.085446     -0.025883
      5.17426      5.66637     18.80944         0.300400     -0.047962      0.680601
      3.60589      6.36104     16.53585        -0.129493      0.170072      0.174746
 -----------------------------------------------------------------------------------
    total drift:                               -0.000807     -0.012389      0.055374


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.4153834347 eV

  energy  without entropy=     -846.5595861851  energy(sigma->0) =     -846.46345102
 


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




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



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        0.629   0.979   0.496   2.105
    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   0.933   0.477   2.017
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.632   0.995   0.510   2.137
   11        0.627   0.983   0.505   2.115
   12        0.621   0.984   0.518   2.123
   13        0.619   0.974   0.508   2.102
   14        0.627   0.997   0.526   2.149
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.618   0.944   0.470   2.032
   18        0.629   0.982   0.501   2.112
   19        0.623   0.989   0.521   2.132
   20        0.617   0.981   0.520   2.118
   21        0.636   1.033   0.559   2.229
   22        0.619   0.988   0.526   2.133
   23        0.621   0.988   0.524   2.133
   24        0.618   0.934   0.459   2.011
   25        0.629   0.983   0.501   2.112
   26        0.615   0.967   0.503   2.085
   27        0.617   0.981   0.519   2.116
   28        0.598   0.883   0.425   1.906
   29        0.622   0.953   0.471   2.046
   30        0.623   0.970   0.492   2.084
   31        0.609   0.915   0.446   1.971
   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        1.238   2.968   0.006   4.211
   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   3.008   0.006   4.252
   40        1.235   2.990   0.006   4.230
   41        1.234   2.981   0.005   4.220
   42        1.234   2.991   0.005   4.230
   43        1.239   3.004   0.006   4.249
   44        1.235   2.992   0.006   4.232
   45        1.239   2.971   0.010   4.220
   46        1.230   3.006   0.005   4.241
   47        1.236   2.958   0.006   4.200
   48        1.239   2.972   0.009   4.220
   49        1.232   2.998   0.005   4.236
   50        1.234   2.989   0.006   4.229
   51        1.238   2.993   0.006   4.237
   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   2.983   0.007   4.231
   56        1.235   2.990   0.006   4.231
   57        1.232   3.005   0.005   4.242
   58        1.234   2.992   0.005   4.231
   59        1.234   2.996   0.005   4.235
   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   2.998   0.007   4.246
   71        1.230   3.005   0.005   4.240
   72        1.233   3.021   0.006   4.259
   73        1.233   2.995   0.005   4.233
   74        1.238   2.999   0.006   4.243
   75        1.231   3.006   0.005   4.242
   76        1.240   2.953   0.006   4.200
   77        1.231   3.006   0.005   4.241
   78        1.242   2.972   0.007   4.222
   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   2.944   0.005   4.182
   87        1.229   3.008   0.004   4.242
   88        1.238   2.951   0.005   4.194
   89        1.233   2.993   0.005   4.232
   90        1.229   2.983   0.004   4.217
   91        1.231   3.009   0.005   4.245
   92        1.239   2.972   0.006   4.217
   93        1.230   3.008   0.005   4.243
   94        1.240   2.990   0.010   4.239
   95        1.227   3.000   0.004   4.232
   96        1.246   2.979   0.011   4.236
   97        1.244   2.949   0.011   4.204
   98        1.246   2.957   0.011   4.214
   99        1.243   2.964   0.010   4.217
  100        1.246   2.942   0.010   4.199
  101        1.248   2.951   0.012   4.211
  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        0.148   0.006   0.000   0.155
  111        0.148   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.158
  113        0.148   0.006   0.000   0.154
  114        0.149   0.006   0.000   0.156
  115        0.153   0.006   0.000   0.159
  116        0.159   0.006   0.000   0.165
  117        0.152   0.006   0.000   0.159
--------------------------------------------------
tot         108.13  239.27   16.08  363.49
 

 total amount of memory used by VASP MPI-rank0   426134. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12068. 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):     1094.173
                            User time (sec):      885.713
                          System time (sec):      208.460
                         Elapsed time (sec):     1094.570
  
                   Maximum memory used (kb):      949452.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       339837
                          Major page faults:            0
                 Voluntary context switches:        25247