iterations/neb0_image06_iter23_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 2025.07.01  03:08:33
 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  0.125  0.130  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.370  0.124  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.303  0.088  0.609-  55 1.62  45 1.63  35 1.64  78 1.64
   4  0.097  0.397  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.090  0.382  0.463-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.348  0.371  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.344  0.349  0.538-  43 1.64  39 1.66  35 1.66  41 1.68
   8  0.125  0.631  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.376  0.624  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.323  0.597  0.618-  39 1.62  99 1.62  51 1.63  94 1.64
  11  0.110  0.896  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.085  0.876  0.464-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.356  0.872  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.343  0.839  0.539-  57 1.62  51 1.62  55 1.62  59 1.63
  15  0.621  0.173  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.866  0.099  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.813  0.122  0.617-  66 1.64  47 1.65  76 1.65  86 1.66
  18  0.593  0.369  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.597  0.425  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.843  0.347  0.230-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.835  0.353  0.536-  72 1.58  74 1.60  70 1.61  66 1.64
  22  0.629  0.679  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.872  0.605  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.812  0.655  0.652-  97 1.65  92 1.65  82 1.68  62 1.70
  25  0.600  0.869  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.587  0.925  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.853  0.850  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.838  0.856  0.545-  90 1.64  82 1.65  88 1.68  86 1.71
  29  0.964  0.387  0.651-  98 1.63  70 1.63  62 1.67  47 1.67
  30  0.543  0.221  0.652-  95 1.63  78 1.64  96 1.67  76 1.70
  31  0.576  0.518  0.716- 100 1.64  95 1.71  92 1.72 101 1.84  94 2.11
  32  0.068  0.017  0.103- 102 1.00  11 1.61
  33  0.078  0.031  0.439-  12 1.62   1 1.63
  34  0.298  0.243  0.268-   2 1.63   6 1.63
  35  0.303  0.188  0.552-   3 1.64   7 1.66
  36  0.151  0.271  0.108- 103 0.97   4 1.67
  37  0.153  0.278  0.415-   1 1.62   5 1.62
  38  0.415  0.491  0.268-   9 1.62   6 1.63
  39  0.358  0.442  0.597-  10 1.62   7 1.66
  40  0.462  0.311  0.184-   6 1.63  18 1.63
  41  0.445  0.377  0.481-  19 1.62   7 1.68
  42  0.219  0.437  0.194-   6 1.63   4 1.63
  43  0.196  0.407  0.514-   5 1.60   7 1.64
  44  0.264  0.072  0.356-   1 1.63   2 1.63
  45  0.151  0.072  0.637- 111 0.98   3 1.63
  46  0.010  0.147  0.336-  16 1.62   1 1.62
  47  0.896  0.231  0.658-  17 1.65  29 1.67
  48  0.047  0.522  0.110- 104 1.00   4 1.61
  49  0.067  0.529  0.431-   5 1.63   8 1.63
  50  0.305  0.744  0.268-   9 1.63  13 1.63
  51  0.377  0.688  0.564-  14 1.62  10 1.63
  52  0.162  0.765  0.107- 105 0.97  11 1.67
  53  0.140  0.780  0.412-  12 1.62   8 1.62
  54  0.418  0.994  0.268-   2 1.63  13 1.63
  55  0.375  0.944  0.592-   3 1.62  14 1.62
  56  0.473  0.811  0.186-  13 1.63  25 1.63
  57  0.436  0.872  0.484-  14 1.62  26 1.62
  58  0.230  0.937  0.192-  13 1.62  11 1.63
  59  0.184  0.865  0.520-  12 1.63  14 1.63
  60  0.273  0.579  0.358-   8 1.63   9 1.63
  61  0.025  0.644  0.327-  23 1.62   8 1.62
  62  0.925  0.540  0.679-  29 1.67  24 1.70
  63  0.554  0.990  0.105- 106 1.00  25 1.61
  64  0.572  0.082  0.442-  26 1.62  15 1.63
  65  0.814  0.197  0.257-  16 1.62  20 1.62
  66  0.784  0.200  0.556-  21 1.64  17 1.64
  67  0.647  0.239  0.108- 107 0.97  18 1.67
  68  0.655  0.327  0.410-  15 1.63  19 1.63
  69  0.875  0.447  0.284-  23 1.62  20 1.62
  70  0.920  0.429  0.586-  21 1.61  29 1.63
  71  0.972  0.331  0.186-  20 1.62   4 1.62
  72  0.943  0.328  0.487-  21 1.58   5 1.63
  73  0.713  0.407  0.195-  20 1.62  18 1.63
  74  0.703  0.436  0.514-  21 1.60  19 1.63
  75  0.755  0.099  0.360-  15 1.62  16 1.62
  76  0.667  0.098  0.651-  17 1.65  30 1.70
  77  0.505  0.188  0.338-  15 1.62   2 1.62
  78  0.394  0.148  0.662-  30 1.64   3 1.64
  79  0.551  0.491  0.106- 108 1.00  18 1.61
  80  0.584  0.581  0.438-  19 1.62  22 1.62
  81  0.823  0.698  0.252-  23 1.62  27 1.63
  82  0.833  0.718  0.586-  28 1.65  24 1.68
  83  0.651  0.738  0.108- 109 0.97  25 1.66
  84  0.645  0.833  0.411-  26 1.62  22 1.62
  85  0.886  0.947  0.282-  16 1.62  27 1.63
  86  0.886  0.979  0.594-  17 1.66  28 1.71
  87  0.981  0.837  0.183-  27 1.62  11 1.62
  88  0.933  0.831  0.486-  12 1.63  28 1.68
  89  0.723  0.911  0.192-  27 1.62  25 1.63
  90  0.690  0.907  0.519-  28 1.64  26 1.66
  91  0.773  0.624  0.360-  22 1.61  23 1.62
  92  0.660  0.579  0.657-  24 1.65  31 1.72
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.404  0.613  0.678- 117 1.05  10 1.64  31 2.11
  95  0.556  0.351  0.695-  30 1.63  31 1.71
  96  0.542  0.270  0.584- 110 0.99  30 1.67
  97  0.830  0.780  0.699- 112 0.97  24 1.65
  98  0.121  0.366  0.673- 113 0.98  29 1.63
  99  0.166  0.646  0.626- 114 0.97  10 1.62
 100  0.692  0.482  0.765- 115 0.96  31 1.64
 101  0.471  0.609  0.769- 116 0.99  31 1.84
 102  0.100  0.114  0.108-  32 1.00
 103  0.196  0.300  0.073-  36 0.97
 104  0.092  0.614  0.110-  48 1.00
 105  0.206  0.790  0.071-  52 0.97
 106  0.589  0.086  0.108-  63 1.00
 107  0.685  0.266  0.072-  67 0.97
 108  0.589  0.586  0.109-  79 1.00
 109  0.691  0.764  0.071-  83 0.97
 110  0.615  0.228  0.560-  96 0.99
 111  0.081  0.015  0.619-  45 0.98
 112  0.768  0.858  0.695-  97 0.97
 113  0.148  0.269  0.675-  98 0.98
 114  0.116  0.614  0.660-  99 0.97
 115  0.780  0.525  0.768- 100 0.96
 116  0.505  0.602  0.809- 101 0.99
 117  0.383  0.655  0.718-  94 1.05
 
  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)
     0.124541830  0.129961410  0.386084840
     0.370210980  0.123859960  0.307220580
     0.302887300  0.088284060  0.608827380
     0.096921040  0.397404880  0.149745330
     0.089916880  0.381858980  0.462636230
     0.347960300  0.370746880  0.228698520
     0.343598790  0.349321510  0.537777280
     0.125347140  0.631085870  0.382042970
     0.376103820  0.624155860  0.306731090
     0.323183370  0.596813180  0.617500700
     0.110007700  0.895919560  0.146652340
     0.084778990  0.875891090  0.463632970
     0.356111730  0.871650610  0.228563860
     0.342840880  0.839395150  0.539114020
     0.621287120  0.173096820  0.386798770
     0.865957960  0.098809740  0.308270210
     0.813440770  0.121837920  0.616821000
     0.593157620  0.368907190  0.148607390
     0.596510680  0.424586610  0.461054590
     0.843393330  0.347455170  0.229556220
     0.834826200  0.353291270  0.536135060
     0.628665820  0.678722650  0.385214770
     0.872355410  0.604526520  0.305144270
     0.811857060  0.654736640  0.651843740
     0.600464210  0.869432800  0.147669780
     0.586530870  0.924778820  0.463295060
     0.853490920  0.850206790  0.226504610
     0.838017370  0.856114270  0.544951310
     0.964451440  0.387423120  0.650859840
     0.542760180  0.220876910  0.651726590
     0.575849630  0.517793540  0.716275820
     0.067963660  0.017118220  0.103422470
     0.077878230  0.030636940  0.438558770
     0.297849850  0.242658180  0.268484810
     0.302888550  0.187791140  0.552431040
     0.150793550  0.270577460  0.107671660
     0.152563290  0.278471070  0.415059810
     0.414549870  0.491477590  0.267962230
     0.357538580  0.442165220  0.596706880
     0.461561620  0.310824300  0.184162140
     0.444820840  0.376834910  0.480731430
     0.219094880  0.437408230  0.194477140
     0.195634680  0.406925410  0.513984780
     0.263719420  0.072158670  0.356370560
     0.150859930  0.071986890  0.637319090
     0.010392970  0.146599630  0.336202620
     0.896488000  0.230767800  0.658192430
     0.047168040  0.522236800  0.109785680
     0.067279450  0.528992750  0.431343270
     0.304702730  0.744057370  0.268308350
     0.377206400  0.688043220  0.563536760
     0.162181720  0.764518770  0.106730200
     0.140424710  0.780191060  0.412201340
     0.418134260  0.994148900  0.268375910
     0.374531170  0.943708170  0.591540280
     0.472979340  0.811304180  0.185669740
     0.436220550  0.872142610  0.483714140
     0.229900540  0.936883940  0.192247800
     0.183952900  0.865073970  0.519623190
     0.273463250  0.579271410  0.358498040
     0.025109600  0.644209200  0.327061960
     0.925490750  0.539905590  0.678792650
     0.554352810  0.989716900  0.104591160
     0.571930130  0.082164120  0.441577700
     0.813818180  0.196820070  0.256566700
     0.783586650  0.200227520  0.555959970
     0.646879780  0.238729830  0.108354280
     0.655196980  0.326596900  0.410288960
     0.875465000  0.446794050  0.283635980
     0.919812920  0.428839630  0.585947570
     0.971504110  0.331227680  0.185972760
     0.942843530  0.328401110  0.487203130
     0.712653070  0.407217350  0.194626860
     0.702792090  0.436296140  0.514381100
     0.755190000  0.099409530  0.359906590
     0.667192940  0.098006520  0.651114890
     0.504645980  0.187864810  0.338000330
     0.393590990  0.148121090  0.662443060
     0.550585220  0.490909950  0.105798450
     0.584254040  0.580934560  0.438147600
     0.822542890  0.697598710  0.251507750
     0.832984510  0.717943270  0.585817180
     0.650995670  0.737777510  0.107590430
     0.644828700  0.832632490  0.411010140
     0.885953380  0.946521790  0.281652410
     0.886209610  0.978514080  0.593537340
     0.981491860  0.836529810  0.182945380
     0.933039520  0.830509240  0.486086910
     0.723159970  0.911446640  0.191712540
     0.690155440  0.907378650  0.519120970
     0.772605710  0.623934630  0.359856240
     0.660413650  0.579210730  0.656942620
     0.516571310  0.683355240  0.334295690
     0.404109780  0.612917080  0.678303210
     0.556391300  0.350779320  0.694880100
     0.541577100  0.270079480  0.583598650
     0.830185200  0.779870320  0.698878950
     0.121238460  0.365931710  0.672890070
     0.165575190  0.646414880  0.625998610
     0.691524790  0.482494720  0.764803740
     0.470728530  0.608727810  0.769168020
     0.099541930  0.113974870  0.107530950
     0.196114970  0.299730350  0.072810360
     0.092330130  0.614014030  0.109825910
     0.206428920  0.790040500  0.071129010
     0.588746660  0.085845650  0.108308260
     0.685490120  0.265978660  0.071851230
     0.589016970  0.585547950  0.108580270
     0.690978830  0.763712720  0.071174540
     0.614728000  0.228391330  0.560285920
     0.081266420  0.014948070  0.618963890
     0.768189650  0.857764990  0.695019630
     0.148310500  0.269076370  0.674507690
     0.116382180  0.614129490  0.659518090
     0.779512920  0.525087730  0.768291990
     0.505332220  0.601951100  0.808683700
     0.382757380  0.654968290  0.718464880

  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) 
   0.12454183  0.12996141  0.38608484
   0.37021098  0.12385996  0.30722058
   0.30288730  0.08828406  0.60882738
   0.09692104  0.39740488  0.14974533
   0.08991688  0.38185898  0.46263623
   0.34796030  0.37074688  0.22869852
   0.34359879  0.34932151  0.53777728
   0.12534714  0.63108587  0.38204297
   0.37610382  0.62415586  0.30673109
   0.32318337  0.59681318  0.61750070
   0.11000770  0.89591956  0.14665234
   0.08477899  0.87589109  0.46363297
   0.35611173  0.87165061  0.22856386
   0.34284088  0.83939515  0.53911402
   0.62128712  0.17309682  0.38679877
   0.86595796  0.09880974  0.30827021
   0.81344077  0.12183792  0.61682100
   0.59315762  0.36890719  0.14860739
   0.59651068  0.42458661  0.46105459
   0.84339333  0.34745517  0.22955622
   0.83482620  0.35329127  0.53613506
   0.62866582  0.67872265  0.38521477
   0.87235541  0.60452652  0.30514427
   0.81185706  0.65473664  0.65184374
   0.60046421  0.86943280  0.14766978
   0.58653087  0.92477882  0.46329506
   0.85349092  0.85020679  0.22650461
   0.83801737  0.85611427  0.54495131
   0.96445144  0.38742312  0.65085984
   0.54276018  0.22087691  0.65172659
   0.57584963  0.51779354  0.71627582
   0.06796366  0.01711822  0.10342247
   0.07787823  0.03063694  0.43855877
   0.29784985  0.24265818  0.26848481
   0.30288855  0.18779114  0.55243104
   0.15079355  0.27057746  0.10767166
   0.15256329  0.27847107  0.41505981
   0.41454987  0.49147759  0.26796223
   0.35753858  0.44216522  0.59670688
   0.46156162  0.31082430  0.18416214
   0.44482084  0.37683491  0.48073143
   0.21909488  0.43740823  0.19447714
   0.19563468  0.40692541  0.51398478
   0.26371942  0.07215867  0.35637056
   0.15085993  0.07198689  0.63731909
   0.01039297  0.14659963  0.33620262
   0.89648800  0.23076780  0.65819243
   0.04716804  0.52223680  0.10978568
   0.06727945  0.52899275  0.43134327
   0.30470273  0.74405737  0.26830835
   0.37720640  0.68804322  0.56353676
   0.16218172  0.76451877  0.10673020
   0.14042471  0.78019106  0.41220134
   0.41813426  0.99414890  0.26837591
   0.37453117  0.94370817  0.59154028
   0.47297934  0.81130418  0.18566974
   0.43622055  0.87214261  0.48371414
   0.22990054  0.93688394  0.19224780
   0.18395290  0.86507397  0.51962319
   0.27346325  0.57927141  0.35849804
   0.02510960  0.64420920  0.32706196
   0.92549075  0.53990559  0.67879265
   0.55435281  0.98971690  0.10459116
   0.57193013  0.08216412  0.44157770
   0.81381818  0.19682007  0.25656670
   0.78358665  0.20022752  0.55595997
   0.64687978  0.23872983  0.10835428
   0.65519698  0.32659690  0.41028896
   0.87546500  0.44679405  0.28363598
   0.91981292  0.42883963  0.58594757
   0.97150411  0.33122768  0.18597276
   0.94284353  0.32840111  0.48720313
   0.71265307  0.40721735  0.19462686
   0.70279209  0.43629614  0.51438110
   0.75519000  0.09940953  0.35990659
   0.66719294  0.09800652  0.65111489
   0.50464598  0.18786481  0.33800033
   0.39359099  0.14812109  0.66244306
   0.55058522  0.49090995  0.10579845
   0.58425404  0.58093456  0.43814760
   0.82254289  0.69759871  0.25150775
   0.83298451  0.71794327  0.58581718
   0.65099567  0.73777751  0.10759043
   0.64482870  0.83263249  0.41101014
   0.88595338  0.94652179  0.28165241
   0.88620961  0.97851408  0.59353734
   0.98149186  0.83652981  0.18294538
   0.93303952  0.83050924  0.48608691
   0.72315997  0.91144664  0.19171254
   0.69015544  0.90737865  0.51912097
   0.77260571  0.62393463  0.35985624
   0.66041365  0.57921073  0.65694262
   0.51657131  0.68335524  0.33429569
   0.40410978  0.61291708  0.67830321
   0.55639130  0.35077932  0.69488010
   0.54157710  0.27007948  0.58359865
   0.83018520  0.77987032  0.69887895
   0.12123846  0.36593171  0.67289007
   0.16557519  0.64641488  0.62599861
   0.69152479  0.48249472  0.76480374
   0.47072853  0.60872781  0.76916802
   0.09954193  0.11397487  0.10753095
   0.19611497  0.29973035  0.07281036
   0.09233013  0.61401403  0.10982591
   0.20642892  0.79004050  0.07112901
   0.58874666  0.08584565  0.10830826
   0.68549012  0.26597866  0.07185123
   0.58901697  0.58554795  0.10858027
   0.69097883  0.76371272  0.07117454
   0.61472800  0.22839133  0.56028592
   0.08126642  0.01494807  0.61896389
   0.76818965  0.85776499  0.69501963
   0.14831050  0.26907637  0.67450769
   0.11638218  0.61412949  0.65951809
   0.77951292  0.52508773  0.76829199
   0.50533222  0.60195110  0.80868370
   0.38275738  0.65496829  0.71846488
 
 position of ions in cartesian coordinates  (Angst):
   1.21357544  1.26638557  9.04507208
   3.60745426  1.20693109  7.19746544
   2.95143078  0.86026813 14.26341303
   0.94442963  3.87244032  3.50818567
   0.87617885  3.72095610 10.83849355
   3.39063651  3.61267624  5.35787574
   3.34813656  3.40390058 12.59887403
   1.22142264  6.14950266  8.95038045
   3.66487598  6.08197443  7.18599782
   3.14920218  5.81553861 14.46660880
   1.07195023  8.73012689  3.43572409
   0.82611361  8.53496307 10.86184486
   3.47006665  8.49364247  5.35472097
   3.34075124  8.17933495 12.63019074
   6.05402051  1.68671081  9.06179781
   8.43817147  0.96283373  7.22205583
   7.92642716  1.18722768 14.45068501
   5.77991766  3.59474971  3.48152638
   5.81259095  4.13730780 10.80143940
   8.21829449  3.38571436  5.37796966
   8.13481364  3.44258319 12.56040062
   6.12592092  6.61369069  9.02468836
   8.50051027  5.89069986  7.14882231
   7.91099499  6.37996334 15.27118655
   5.85111541  8.47203142  3.45956035
   5.71534449  9.01134075 10.85392841
   8.31668864  8.28468703  5.30647752
   8.16590942  8.34225140 12.76694491
   9.39792346  3.77517486 15.24813606
   5.28882888  2.15229529 15.26844200
   5.61126307  5.04554595 16.78068070
   0.66225965  0.16680541  2.42294853
   0.75887039  0.29853615 10.27441452
   2.90234425  2.36453896  6.28997621
   2.95144296  1.82989696 12.94217763
   1.46938061  2.63659336  2.52249720
   1.48662552  2.71351122  9.72388841
   4.03950659  4.78911491  6.27773338
   3.48397034  4.30859940 13.97945784
   4.49760412  3.02877144  4.31449168
   4.33447661  3.67199995 11.26242211
   2.13493062  4.26224576  4.55614820
   1.90632693  3.96521141 12.04147095
   2.56976642  0.70313717  8.34893544
   1.47002743  0.70146329 14.93090770
   0.10127243  1.42851371  7.87644740
   8.73566595  2.24867529 15.41992163
   0.45962048  5.08884249  2.57202378
   0.65559249  5.15467463 10.10537210
   2.96912091  7.25033311  6.28584217
   3.67561987  6.70451331 13.20235888
   1.58035058  7.44971554  2.50044097
   1.36834331  7.60243135  9.65692109
   4.07443403  9.68730501  6.28742494
   3.64955157  9.19579440 13.85841639
   4.60886204  7.90560755  4.34981125
   4.25067263  8.49843668 11.33230008
   2.24022443  9.12929691  4.50391994
   1.79249592  8.42955759 12.17356582
   2.66471342  5.64460599  8.39877736
   0.24467598  6.27738059  7.66230294
   9.01827803  5.26101284 15.90253699
   5.40179117  9.64411818  2.45032823
   5.57307020  0.80063348 10.34514105
   7.93010477  1.91787774  6.01076255
   7.63551907  1.95108103 13.02485227
   6.30340358  2.32625986  2.53848940
   6.38444904  3.18246470  9.61211846
   8.53081111  4.35370420  6.64493298
   8.96295143  4.17875058 13.72739217
   9.46664693  3.22758851  4.35691031
   9.18736907  3.20004550 11.41403902
   6.94431956  3.96805617  4.55965580
   6.84823102  4.25140920 12.05075581
   7.35881302  0.96867827  8.43177642
   6.50134151  0.95500689 15.25411129
   4.91743192  1.83061483  7.91856357
   3.83527656  1.44333930 15.51950403
   5.36507857  4.78358364  2.47861223
   5.69315833  5.66081225 10.26478177
   8.01512113  6.79762506  5.89224308
   8.11686762  6.99586896 13.72433743
   6.34351013  7.18914015  2.52059417
   6.28341720  8.11343742  9.62901404
   8.63301324  9.22321121  6.59846253
   8.63551003  9.53495432 13.90520287
   9.56397076  8.15141416  4.28598582
   9.09183566  8.09274780 11.38788858
   7.04670216  8.88142772  4.49138004
   6.72509546  8.84178793 12.16179997
   7.52851727  6.07981869  8.43059684
   6.43528194  5.64401470 15.39064148
   5.03363615  6.65883213  7.83177245
   3.93777501  5.97246016 15.89107055
   5.42165487  3.41810594 16.27942862
   5.27730057  2.63174088 13.67236242
   8.08959025  7.59930596 16.37311240
   1.18138635  3.56575568 15.76425324
   1.61341764  6.29887344 14.66569512
   6.73843884  4.70158295 17.91757728
   4.58692943  5.93163857 18.01982224
   0.96996842  1.11060761  2.51920069
   1.91100702  2.92066844  1.70577781
   0.89969433  5.98314919  2.57296628
   2.01150945  7.69840744  1.66638768
   5.73693585  0.83650748  2.53741126
   6.67963509  2.59178118  1.68330762
   5.73956984  5.70576660  2.54378382
   6.73311883  7.44186113  1.66745435
   5.99010634  2.22551820 13.12619924
   0.79188600  0.14565878 14.50088795
   7.48548577  8.35833655 16.28269749
   1.44518497  2.62196625 15.80215032
   1.13406520  5.98427427 15.45097877
   7.59582334  5.11662287 17.99929889
   4.92411886  5.86560414 18.94558294
   3.72971039  6.38222061 16.83196530
 


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


 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   426133. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12067. 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         1342
 Maximum index for augmentation-charges         1361 (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) : 0.4231269E+04  (-0.2385258E+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  =     46006.23820410
  -Hartree energ DENC   =    -76128.07587767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.54622278
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01202728
  eigenvalues    EBANDS =     -1919.51124978
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4231.26924312 eV

  energy without entropy =     4231.25721584  energy(sigma->0) =     4231.26523403


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




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



 eigenvalue-minimisations  :  3357
 total energy-change (2. order) :-0.4656004E+04  (-0.4558157E+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  =     46006.23820410
  -Hartree energ DENC   =    -76128.07587767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.54622278
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02039598
  eigenvalues    EBANDS =     -6575.52341456
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -424.73455297 eV

  energy without entropy =     -424.75494894  energy(sigma->0) =     -424.74135163


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5166344E+03  (-0.5143215E+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  =     46006.23820410
  -Hartree energ DENC   =    -76128.07587767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.54622278
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01717863
  eigenvalues    EBANDS =     -7092.15462424
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -941.36897999 eV

  energy without entropy =     -941.38615862  energy(sigma->0) =     -941.37470620


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1242666E+02  (-0.1237977E+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  =     46006.23820410
  -Hartree energ DENC   =    -76128.07587767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.54622278
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01713179
  eigenvalues    EBANDS =     -7104.58123400
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.79563659 eV

  energy without entropy =     -953.81276838  energy(sigma->0) =     -953.80134719


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.4100017E+00  (-0.4094349E+00)
 number of electron     560.0000297 magnetization 
 augmentation part       51.8668310 magnetization 

 Broyden mixing:
  rms(total) = 0.80839E+01    rms(broyden)= 0.80782E+01
  rms(prec ) = 0.83967E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -76128.07587767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.54622278
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01698814
  eigenvalues    EBANDS =     -7104.99109203
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.20563827 eV

  energy without entropy =     -954.22262641  energy(sigma->0) =     -954.21130098


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1077899E+03  (-0.4699503E+02)
 number of electron     560.0000255 magnetization 
 augmentation part       42.2158370 magnetization 

 Broyden mixing:
  rms(total) = 0.37385E+01    rms(broyden)= 0.37361E+01
  rms(prec ) = 0.37715E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1302
  1.1302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -77443.74595055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.19761484
  PAW double counting   =     45683.32349796   -45286.58905748
  entropy T*S    EENTRO =         0.01170604
  eigenvalues    EBANDS =     -5741.56891116
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.41572525 eV

  energy without entropy =     -846.42743129  energy(sigma->0) =     -846.41962727


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4443667E+00  (-0.1455347E+01)
 number of electron     560.0000255 magnetization 
 augmentation part       41.5430891 magnetization 

 Broyden mixing:
  rms(total) = 0.14543E+01    rms(broyden)= 0.14541E+01
  rms(prec ) = 0.14829E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2716
  1.2716  1.2716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -77658.83706838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.08362370
  PAW double counting   =     64975.35342590   -64578.24701454
  entropy T*S    EENTRO =         0.01162028
  eigenvalues    EBANDS =     -5537.29132058
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.97135853 eV

  energy without entropy =     -845.98297881  energy(sigma->0) =     -845.97523195


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.3561382E+00  (-0.9554107E-01)
 number of electron     560.0000255 magnetization 
 augmentation part       41.7525180 magnetization 

 Broyden mixing:
  rms(total) = 0.60132E+00    rms(broyden)= 0.60130E+00
  rms(prec ) = 0.61950E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5553
  1.0823  1.0823  2.5012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -77765.04295187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1813.96836987
  PAW double counting   =     74700.19158975   -74303.13416877
  entropy T*S    EENTRO =         0.01217872
  eigenvalues    EBANDS =     -5434.56561316
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.61522036 eV

  energy without entropy =     -845.62739908  energy(sigma->0) =     -845.61927994


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.7522353E-01  (-0.4312892E-01)
 number of electron     560.0000255 magnetization 
 augmentation part       41.6798856 magnetization 

 Broyden mixing:
  rms(total) = 0.86956E-01    rms(broyden)= 0.86912E-01
  rms(prec ) = 0.10051E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4864
  2.5136  1.3667  1.0327  1.0327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -77902.76602779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.87615668
  PAW double counting   =     82533.81133220   -82137.30325885
  entropy T*S    EENTRO =         0.01342964
  eigenvalues    EBANDS =     -5302.12700381
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.53999684 eV

  energy without entropy =     -845.55342647  energy(sigma->0) =     -845.54447338


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) : 0.6757667E-02  (-0.7139197E-02)
 number of electron     560.0000256 magnetization 
 augmentation part       41.6379204 magnetization 

 Broyden mixing:
  rms(total) = 0.57754E-01    rms(broyden)= 0.57723E-01
  rms(prec ) = 0.69371E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3980
  2.5594  1.6664  1.0194  1.0194  0.7253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -77931.03245718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.42207862
  PAW double counting   =     82096.93735336   -81700.39475562
  entropy T*S    EENTRO =         0.01406975
  eigenvalues    EBANDS =     -5274.43490319
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.53323917 eV

  energy without entropy =     -845.54730892  energy(sigma->0) =     -845.53792909


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.7863259E-02  (-0.7973023E-03)
 number of electron     560.0000256 magnetization 
 augmentation part       41.6506999 magnetization 

 Broyden mixing:
  rms(total) = 0.31707E-01    rms(broyden)= 0.31699E-01
  rms(prec ) = 0.44576E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4597
  2.5168  2.1569  1.0222  1.0222  1.0200  1.0200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -77948.07107930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.57895833
  PAW double counting   =     81884.13583944   -81487.50149445
  entropy T*S    EENTRO =         0.01589773
  eigenvalues    EBANDS =     -5257.63887275
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.52537591 eV

  energy without entropy =     -845.54127364  energy(sigma->0) =     -845.53067515


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




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



 eigenvalue-minimisations  :  3489
 total energy-change (2. order) : 0.8740936E-02  (-0.7746576E-03)
 number of electron     560.0000256 magnetization 
 augmentation part       41.6513165 magnetization 

 Broyden mixing:
  rms(total) = 0.24353E-01    rms(broyden)= 0.24243E-01
  rms(prec ) = 0.36291E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2957
  2.5275  2.1908  1.0158  1.0158  1.0310  1.0310  0.2582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -77970.53172725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.72533044
  PAW double counting   =     81594.89767822   -81198.20077806
  entropy T*S    EENTRO =         0.02394418
  eigenvalues    EBANDS =     -5235.38645759
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.51663497 eV

  energy without entropy =     -845.54057916  energy(sigma->0) =     -845.52461637


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.2756107E-02  (-0.6241887E-03)
 number of electron     560.0000256 magnetization 
 augmentation part       41.6533622 magnetization 

 Broyden mixing:
  rms(total) = 0.27318E-01    rms(broyden)= 0.27270E-01
  rms(prec ) = 0.38953E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1604
  2.5245  2.2023  1.0189  1.0189  1.0220  1.0220  0.2372  0.2372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -77975.66636826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.74423573
  PAW double counting   =     81582.18957377   -81185.48196159
  entropy T*S    EENTRO =         0.02827359
  eigenvalues    EBANDS =     -5230.28300719
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.51387887 eV

  energy without entropy =     -845.54215245  energy(sigma->0) =     -845.52330340


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) : 0.4198403E-03  (-0.8052703E-04)
 number of electron     560.0000256 magnetization 
 augmentation part       41.6530060 magnetization 

 Broyden mixing:
  rms(total) = 0.26757E-01    rms(broyden)= 0.26755E-01
  rms(prec ) = 0.38531E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0711
  2.5256  2.1929  1.0215  1.0215  1.0314  1.0314  0.3266  0.2445  0.2445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -77975.88396369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.74532349
  PAW double counting   =     81581.62414961   -81184.91634646
  entropy T*S    EENTRO =         0.02848159
  eigenvalues    EBANDS =     -5230.06647865
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.51345903 eV

  energy without entropy =     -845.54194062  energy(sigma->0) =     -845.52295289


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




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



 eigenvalue-minimisations  :  2436
 total energy-change (2. order) : 0.2368076E-03  (-0.2322962E-05)
 number of electron     560.0000256 magnetization 
 augmentation part       41.6531253 magnetization 

 Broyden mixing:
  rms(total) = 0.26637E-01    rms(broyden)= 0.26637E-01
  rms(prec ) = 0.38302E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3103
  2.6128  2.6128  0.8794  0.8794  1.0959  1.0959  1.0736  1.0736  0.8899  0.8899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -77976.38692606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.74674880
  PAW double counting   =     81587.75159395   -81191.04275736
  entropy T*S    EENTRO =         0.02858423
  eigenvalues    EBANDS =     -5229.56584087
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.51322222 eV

  energy without entropy =     -845.54180645  energy(sigma->0) =     -845.52275029


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




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



 eigenvalue-minimisations  :  3021
 total energy-change (2. order) : 0.1698219E-02  (-0.1468476E-02)
 number of electron     560.0000256 magnetization 
 augmentation part       41.6554885 magnetization 

 Broyden mixing:
  rms(total) = 0.54803E-01    rms(broyden)= 0.54786E-01
  rms(prec ) = 0.58258E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3400
  3.0437  2.5136  0.8392  0.8392  1.3967  1.3967  1.1034  1.1034  0.9669  0.7689
  0.7689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -77997.69444905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.83396895
  PAW double counting   =     81651.93460514   -81255.16906327
  entropy T*S    EENTRO =         0.03066706
  eigenvalues    EBANDS =     -5208.40262792
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.51152400 eV

  energy without entropy =     -845.54219106  energy(sigma->0) =     -845.52174635


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




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



 eigenvalue-minimisations  :  3291
 total energy-change (2. order) :-0.6554556E-02  (-0.4981819E-03)
 number of electron     560.0000254 magnetization 
 augmentation part       41.6549203 magnetization 

 Broyden mixing:
  rms(total) = 0.82870E-01    rms(broyden)= 0.82581E-01
  rms(prec ) = 0.88556E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2498
  3.0923  2.4979  0.8474  0.8474  1.0943  1.0943  1.1474  1.1474  0.8888  0.8888
  0.9300  0.5210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -78014.00345708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.89586260
  PAW double counting   =     81806.85872740   -81410.05949008
  entropy T*S    EENTRO =         0.03822294
  eigenvalues    EBANDS =     -5192.20331941
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.51807856 eV

  energy without entropy =     -845.55630149  energy(sigma->0) =     -845.53081953


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




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



 eigenvalue-minimisations  :  2994
 total energy-change (2. order) : 0.3279130E-02  (-0.5563561E-03)
 number of electron     560.0000254 magnetization 
 augmentation part       41.6555670 magnetization 

 Broyden mixing:
  rms(total) = 0.64137E-01    rms(broyden)= 0.64124E-01
  rms(prec ) = 0.70872E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1680
  3.1155  2.4840  0.8616  0.8616  0.9708  0.9708  1.1586  1.1586  0.9483  0.8739
  0.8739  0.4534  0.4534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -78011.96742273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.89264829
  PAW double counting   =     81729.28680911   -81332.49516735
  entropy T*S    EENTRO =         0.03745969
  eigenvalues    EBANDS =     -5194.22450153
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.51479943 eV

  energy without entropy =     -845.55225912  energy(sigma->0) =     -845.52728599


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.1909172E-02  (-0.5526851E-04)
 number of electron     560.0000254 magnetization 
 augmentation part       41.6554617 magnetization 

 Broyden mixing:
  rms(total) = 0.51406E-01    rms(broyden)= 0.51399E-01
  rms(prec ) = 0.56695E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2642
  3.3574  2.4773  1.9402  0.9560  0.9560  0.8146  0.8146  0.9561  0.9561  1.0075
  1.0075  0.9145  0.9145  0.6259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -78011.49885833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.89561716
  PAW double counting   =     81711.49143406   -81314.70633849
  entropy T*S    EENTRO =         0.03569736
  eigenvalues    EBANDS =     -5194.68581710
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.51289025 eV

  energy without entropy =     -845.54858761  energy(sigma->0) =     -845.52478937


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




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



 eigenvalue-minimisations  :  3228
 total energy-change (2. order) :-0.1467204E-02  (-0.2645429E-03)
 number of electron     560.0000255 magnetization 
 augmentation part       41.6536551 magnetization 

 Broyden mixing:
  rms(total) = 0.16308E-01    rms(broyden)= 0.15935E-01
  rms(prec ) = 0.17372E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2885
  3.6243  2.5414  2.1456  0.9659  0.9659  0.8279  0.8279  0.9879  0.9879  1.0846
  1.0229  1.0229  0.9216  0.7007  0.7007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -78015.83369173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.90818700
  PAW double counting   =     81671.38626131   -81274.62635719
  entropy T*S    EENTRO =         0.03232755
  eigenvalues    EBANDS =     -5190.33645949
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.51435746 eV

  energy without entropy =     -845.54668501  energy(sigma->0) =     -845.52513331


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.3551405E-02  (-0.1888620E-03)
 number of electron     560.0000256 magnetization 
 augmentation part       41.6514534 magnetization 

 Broyden mixing:
  rms(total) = 0.17952E-01    rms(broyden)= 0.17777E-01
  rms(prec ) = 0.20715E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3220
  3.9869  2.5788  2.2876  0.9575  0.9575  0.8131  0.8131  1.2841  1.2841  1.0527
  1.0527  0.9256  0.9256  0.7931  0.7931  0.6470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -78018.25709631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.91044991
  PAW double counting   =     81618.16470315   -81221.42124227
  entropy T*S    EENTRO =         0.03205884
  eigenvalues    EBANDS =     -5187.90215727
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.51790886 eV

  energy without entropy =     -845.54996770  energy(sigma->0) =     -845.52859514


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1348123E-02  (-0.1443729E-03)
 number of electron     560.0000255 magnetization 
 augmentation part       41.6516938 magnetization 

 Broyden mixing:
  rms(total) = 0.90944E-02    rms(broyden)= 0.90314E-02
  rms(prec ) = 0.10035E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3782
  4.8553  2.7487  2.5023  0.9551  0.9551  1.3503  1.3503  0.8125  0.8125  1.0817
  1.0817  0.8089  0.8089  0.8978  0.8978  0.7550  0.7550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -78022.32744690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.90730472
  PAW double counting   =     81646.18017798   -81249.43198396
  entropy T*S    EENTRO =         0.03590230
  eigenvalues    EBANDS =     -5183.83858622
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.51925699 eV

  energy without entropy =     -845.55515929  energy(sigma->0) =     -845.53122442


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.9984354E-03  (-0.6857458E-04)
 number of electron     560.0000255 magnetization 
 augmentation part       41.6512131 magnetization 

 Broyden mixing:
  rms(total) = 0.10028E-01    rms(broyden)= 0.10016E-01
  rms(prec ) = 0.11786E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3136
  4.8287  2.7536  2.4890  0.9552  0.9552  1.3398  1.3398  0.8128  0.8128  1.0840
  1.0840  0.7823  0.7823  0.9123  0.9123  0.7602  0.7602  0.2795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -78022.77258906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.90660915
  PAW double counting   =     81615.53034315   -81218.79219885
  entropy T*S    EENTRO =         0.03717632
  eigenvalues    EBANDS =     -5183.38497122
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.52025542 eV

  energy without entropy =     -845.55743174  energy(sigma->0) =     -845.53264753


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) :-0.1793633E-05  (-0.2169086E-04)
 number of electron     560.0000255 magnetization 
 augmentation part       41.6509733 magnetization 

 Broyden mixing:
  rms(total) = 0.98042E-02    rms(broyden)= 0.98033E-02
  rms(prec ) = 0.11651E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2482
  4.8616  2.7775  2.4778  0.9556  0.9556  1.3039  1.3039  0.8129  0.8129  1.0861
  1.0861  0.8043  0.8043  0.8885  0.8885  0.8473  0.7384  0.2328  0.0787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -78022.77721674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.90661035
  PAW double counting   =     81615.86220335   -81219.12399066
  entropy T*S    EENTRO =         0.03725789
  eigenvalues    EBANDS =     -5183.38049650
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.52025721 eV

  energy without entropy =     -845.55751510  energy(sigma->0) =     -845.53267651


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) : 0.3056107E-04  (-0.3168180E-06)
 number of electron     560.0000255 magnetization 
 augmentation part       41.6509345 magnetization 

 Broyden mixing:
  rms(total) = 0.92787E-02    rms(broyden)= 0.92787E-02
  rms(prec ) = 0.11078E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1953
  4.8631  2.7771  2.4781  0.9556  0.9556  1.3068  1.3068  0.8131  0.8131  1.0863
  1.0863  0.8042  0.8042  0.8876  0.8876  0.8507  0.7354  0.0836  0.2053  0.2053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -78022.85121282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.90681643
  PAW double counting   =     81618.35960742   -81221.62127808
  entropy T*S    EENTRO =         0.03725918
  eigenvalues    EBANDS =     -5183.30679387
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.52022665 eV

  energy without entropy =     -845.55748584  energy(sigma->0) =     -845.53264638


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




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



 eigenvalue-minimisations  :  1950
 total energy-change (2. order) :-0.4273214E-05  (-0.2201233E-06)
 number of electron     560.0000255 magnetization 
 augmentation part       41.6509345 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.23820410
  -Hartree energ DENC   =    -78022.86967472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.90712834
  PAW double counting   =     81618.59823542   -81221.85963836
  entropy T*S    EENTRO =         0.03731113
  eigenvalues    EBANDS =     -5183.28896782
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.52023093 eV

  energy without entropy =     -845.55754206  energy(sigma->0) =     -845.53266797


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




 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 -90.1050       2 -90.1657       3 -89.9669       4 -89.9565       5 -89.8418
       6 -90.1565       7 -90.2268       8 -90.0039       9 -90.1132      10 -89.9770
      11 -89.9307      12 -90.2005      13 -90.1439      14 -90.0582      15 -90.2519
      16 -90.1439      17 -90.8994      18 -89.9736      19 -90.1242      20 -90.1245
      21 -90.1892      22 -90.0479      23 -90.0426      24 -90.4711      25 -89.9535
      26 -90.3335      27 -90.1197      28 -90.9685      29 -90.5698      30 -90.3955
      31 -90.7794      32 -75.4641      33 -76.0817      34 -76.0492      35 -75.7572
      36 -76.5014      37 -75.8771      38 -76.0446      39 -75.6283      40 -76.0305
      41 -75.9512      42 -76.0359      43 -75.4377      44 -76.0214      45 -76.0960
      46 -76.0257      47 -76.4867      48 -75.4995      49 -75.7764      50 -76.0034
      51 -75.9368      52 -76.4828      53 -76.0057      54 -76.0587      55 -75.9795
      56 -76.0166      57 -76.0890      58 -76.0149      59 -76.1158      60 -75.9547
      61 -75.9175      62 -76.2999      63 -75.5047      64 -76.2700      65 -76.0331
      66 -76.6462      67 -76.5528      68 -76.1936      69 -76.0068      70 -76.3307
      71 -76.0358      72 -76.0815      73 -76.0201      74 -76.2796      75 -76.0954
      76 -76.4089      77 -76.1215      78 -75.9947      79 -75.5371      80 -75.8821
      81 -75.9932      82 -76.2441      83 -76.5476      84 -76.0200      85 -76.0495
      86 -76.6849      87 -76.0096      88 -76.2848      89 -76.0008      90 -76.2145
      91 -76.0082      92 -75.7312      93 -76.0294      94 -76.8316      95 -75.8399
      96 -76.1000      97 -76.0444      98 -76.1475      99 -75.8550     100 -75.6543
     101 -76.1394     102 -38.9631     103 -40.7284     104 -39.0072     105 -40.7014
     106 -38.9812     107 -40.7685     108 -39.0186     109 -40.7662     110 -40.0533
     111 -40.1088     112 -40.2962     113 -40.0028     114 -39.9892     115 -40.1950
     116 -40.0458     117 -39.7430
 
 
 
 E-fermi :  -2.0477     XC(G=0):  -6.1818     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1077      2.00000
      2     -21.6981      2.00000
      3     -21.6133      2.00000
      4     -21.5227      2.00000
      5     -21.4419      2.00000
      6     -21.3913      2.00000
      7     -21.3782      2.00000
      8     -21.3480      2.00000
      9     -21.3179      2.00000
     10     -21.3096      2.00000
     11     -21.3011      2.00000
     12     -21.2330      2.00000
     13     -21.2036      2.00000
     14     -21.1408      2.00000
     15     -21.0125      2.00000
     16     -20.9018      2.00000
     17     -20.8453      2.00000
     18     -20.8281      2.00000
     19     -20.8138      2.00000
     20     -20.8109      2.00000
     21     -20.8084      2.00000
     22     -20.7859      2.00000
     23     -20.7644      2.00000
     24     -20.6432      2.00000
     25     -20.5257      2.00000
     26     -20.4059      2.00000
     27     -20.3926      2.00000
     28     -20.3631      2.00000
     29     -20.3399      2.00000
     30     -20.3385      2.00000
     31     -20.3214      2.00000
     32     -20.3095      2.00000
     33     -20.2774      2.00000
     34     -20.1471      2.00000
     35     -20.1399      2.00000
     36     -20.1011      2.00000
     37     -20.0553      2.00000
     38     -20.0179      2.00000
     39     -19.9984      2.00000
     40     -19.9308      2.00000
     41     -19.9012      2.00000
     42     -19.8931      2.00000
     43     -19.8603      2.00000
     44     -19.8361      2.00000
     45     -19.8240      2.00000
     46     -19.7800      2.00000
     47     -19.7700      2.00000
     48     -19.7516      2.00000
     49     -19.7352      2.00000
     50     -19.7276      2.00000
     51     -19.7216      2.00000
     52     -19.7140      2.00000
     53     -19.7085      2.00000
     54     -19.7042      2.00000
     55     -19.6874      2.00000
     56     -19.6840      2.00000
     57     -19.6769      2.00000
     58     -19.6631      2.00000
     59     -19.6590      2.00000
     60     -19.6374      2.00000
     61     -19.6266      2.00000
     62     -19.6114      2.00000
     63     -19.6050      2.00000
     64     -19.5800      2.00000
     65     -19.5719      2.00000
     66     -19.5134      2.00000
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    312       6.2069      0.00000
    313       6.2540      0.00000
    314       6.3005      0.00000
    315       6.3657      0.00000
    316       6.3972      0.00000
    317       6.4641      0.00000
    318       6.4874      0.00000
    319       6.4997      0.00000
    320       6.5182      0.00000
    321       6.5814      0.00000
    322       6.6111      0.00000
    323       6.6678      0.00000
    324       6.7070      0.00000
    325       6.7150      0.00000
    326       6.7585      0.00000
    327       6.7933      0.00000
    328       6.8064      0.00000
    329       6.8384      0.00000
    330       6.8551      0.00000
    331       6.8882      0.00000
    332       6.9114      0.00000
    333       6.9401      0.00000
    334       6.9481      0.00000
    335       6.9651      0.00000
    336       7.0043      0.00000
    337       7.0387      0.00000
    338       7.0848      0.00000
    339       7.1124      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.0945      2.00000
      2     -21.6463      2.00000
      3     -21.5870      2.00000
      4     -21.5616      2.00000
      5     -21.4970      2.00000
      6     -21.4324      2.00000
      7     -21.4045      2.00000
      8     -21.3087      2.00000
      9     -21.2660      2.00000
     10     -21.2530      2.00000
     11     -21.2434      2.00000
     12     -21.2145      2.00000
     13     -21.1924      2.00000
     14     -21.1805      2.00000
     15     -21.1560      2.00000
     16     -21.1184      2.00000
     17     -20.9872      2.00000
     18     -20.9046      2.00000
     19     -20.8369      2.00000
     20     -20.7716      2.00000
     21     -20.6980      2.00000
     22     -20.6449      2.00000
     23     -20.5600      2.00000
     24     -20.5090      2.00000
     25     -20.4801      2.00000
     26     -20.4697      2.00000
     27     -20.4455      2.00000
     28     -20.4372      2.00000
     29     -20.3760      2.00000
     30     -20.3300      2.00000
     31     -20.3034      2.00000
     32     -20.2529      2.00000
     33     -20.2330      2.00000
     34     -20.2141      2.00000
     35     -20.1895      2.00000
     36     -20.0740      2.00000
     37     -20.0137      2.00000
     38     -19.9906      2.00000
     39     -19.9448      2.00000
     40     -19.9281      2.00000
     41     -19.9119      2.00000
     42     -19.8742      2.00000
     43     -19.8362      2.00000
     44     -19.8301      2.00000
     45     -19.8201      2.00000
     46     -19.7842      2.00000
     47     -19.7714      2.00000
     48     -19.7664      2.00000
     49     -19.7466      2.00000
     50     -19.7325      2.00000
     51     -19.7234      2.00000
     52     -19.7178      2.00000
     53     -19.7106      2.00000
     54     -19.7020      2.00000
     55     -19.6937      2.00000
     56     -19.6775      2.00000
     57     -19.6746      2.00000
     58     -19.6643      2.00000
     59     -19.6504      2.00000
     60     -19.6425      2.00000
     61     -19.6376      2.00000
     62     -19.6259      2.00000
     63     -19.6081      2.00000
     64     -19.6061      2.00000
     65     -19.5775      2.00000
     66     -19.5571      2.00000
     67     -19.4974      2.00000
     68     -19.4649      2.00000
     69     -19.3126      2.00000
     70     -19.2131      2.00000
     71     -11.3263      2.00000
     72     -11.2641      2.00000
     73     -11.0276      2.00000
     74     -10.9559      2.00000
     75     -10.7866      2.00000
     76     -10.6217      2.00000
     77     -10.5452      2.00000
     78     -10.4488      2.00000
     79     -10.4361      2.00000
     80     -10.4213      2.00000
     81     -10.3825      2.00000
     82     -10.3487      2.00000
     83     -10.3181      2.00000
     84     -10.2918      2.00000
     85      -9.9509      2.00000
     86      -9.9241      2.00000
     87      -9.8494      2.00000
     88      -9.6319      2.00000
     89      -9.3784      2.00000
     90      -9.1657      2.00000
     91      -9.1146      2.00000
     92      -9.0763      2.00000
     93      -9.0705      2.00000
     94      -9.0348      2.00000
     95      -9.0105      2.00000
     96      -8.9683      2.00000
     97      -8.8918      2.00000
     98      -8.8658      2.00000
     99      -8.7090      2.00000
    100      -8.6029      2.00000
    101      -8.4946      2.00000
    102      -8.4670      2.00000
    103      -8.4445      2.00000
    104      -8.4114      2.00000
    105      -8.3217      2.00000
    106      -8.2652      2.00000
    107      -8.2381      2.00000
    108      -8.1652      2.00000
    109      -8.1465      2.00000
    110      -8.0415      2.00000
    111      -7.9728      2.00000
    112      -7.9591      2.00000
    113      -7.8879      2.00000
    114      -7.8643      2.00000
    115      -7.8429      2.00000
    116      -7.8204      2.00000
    117      -7.7928      2.00000
    118      -7.7624      2.00000
    119      -7.7187      2.00000
    120      -7.6871      2.00000
    121      -7.6467      2.00000
    122      -7.6251      2.00000
    123      -7.5988      2.00000
    124      -7.5512      2.00000
    125      -7.5440      2.00000
    126      -7.5259      2.00000
    127      -7.4895      2.00000
    128      -7.4735      2.00000
    129      -7.4608      2.00000
    130      -7.4275      2.00000
    131      -7.4156      2.00000
    132      -7.3794      2.00000
    133      -7.3769      2.00000
    134      -7.3264      2.00000
    135      -7.2998      2.00000
    136      -7.2645      2.00000
    137      -7.1118      2.00000
    138      -6.8884      2.00000
    139      -6.8060      2.00000
    140      -6.7624      2.00000
    141      -6.6511      2.00000
    142      -6.2291      2.00000
    143      -5.9922      2.00000
    144      -5.8626      2.00000
    145      -5.6814      2.00000
    146      -5.6118      2.00000
    147      -5.5326      2.00000
    148      -5.5272      2.00000
    149      -5.4895      2.00000
    150      -5.4508      2.00000
    151      -5.4254      2.00000
    152      -5.3924      2.00000
    153      -5.3746      2.00000
    154      -5.3557      2.00000
    155      -5.3347      2.00000
    156      -5.3132      2.00000
    157      -5.3118      2.00000
    158      -5.2918      2.00000
    159      -5.2429      2.00000
    160      -5.2096      2.00000
    161      -5.1539      2.00000
    162      -5.1220      2.00000
    163      -5.0833      2.00000
    164      -5.0599      2.00000
    165      -5.0457      2.00000
    166      -5.0365      2.00000
    167      -5.0070      2.00000
    168      -4.9641      2.00000
    169      -4.9520      2.00000
    170      -4.9287      2.00000
    171      -4.9132      2.00000
    172      -4.9070      2.00000
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    174      -4.8520      2.00000
    175      -4.8183      2.00000
    176      -4.8139      2.00000
    177      -4.7726      2.00000
    178      -4.7604      2.00000
    179      -4.7283      2.00000
    180      -4.7213      2.00000
    181      -4.7110      2.00000
    182      -4.6692      2.00000
    183      -4.6482      2.00000
    184      -4.6414      2.00000
    185      -4.6246      2.00000
    186      -4.6037      2.00000
    187      -4.5621      2.00000
    188      -4.5479      2.00000
    189      -4.5268      2.00000
    190      -4.4951      2.00000
    191      -4.4516      2.00000
    192      -4.4465      2.00000
    193      -4.4315      2.00000
    194      -4.4066      2.00000
    195      -4.4019      2.00000
    196      -4.3650      2.00000
    197      -4.3246      2.00000
    198      -4.3151      2.00000
    199      -4.2720      2.00000
    200      -4.1956      2.00000
    201      -4.1672      2.00000
    202      -4.1537      2.00000
    203      -4.1384      2.00000
    204      -4.1328      2.00000
    205      -4.0819      2.00000
    206      -4.0679      2.00000
    207      -4.0560      2.00000
    208      -4.0429      2.00000
    209      -4.0129      2.00000
    210      -3.9977      2.00000
    211      -3.9754      2.00000
    212      -3.9432      2.00000
    213      -3.9384      2.00000
    214      -3.9197      2.00000
    215      -3.8858      2.00000
    216      -3.8707      2.00000
    217      -3.8542      2.00000
    218      -3.8414      2.00000
    219      -3.8138      2.00000
    220      -3.8038      2.00000
    221      -3.7869      2.00000
    222      -3.7525      2.00000
    223      -3.7210      2.00000
    224      -3.6975      2.00000
    225      -3.6870      2.00000
    226      -3.6792      2.00000
    227      -3.6565      2.00000
    228      -3.6155      2.00000
    229      -3.6064      2.00000
    230      -3.5626      2.00000
    231      -3.5222      2.00000
    232      -3.5058      2.00000
    233      -3.4837      2.00000
    234      -3.4758      2.00000
    235      -3.4655      2.00000
    236      -3.4479      2.00000
    237      -3.3978      2.00000
    238      -3.3717      2.00000
    239      -3.3638      2.00000
    240      -3.3147      2.00000
    241      -3.2926      2.00000
    242      -3.2423      2.00000
    243      -3.2323      2.00000
    244      -3.2189      2.00000
    245      -3.2081      2.00000
    246      -3.1720      2.00000
    247      -3.1700      2.00000
    248      -3.1489      2.00000
    249      -3.1379      2.00000
    250      -3.1326      2.00000
    251      -3.1004      2.00000
    252      -3.0880      2.00000
    253      -3.0785      2.00000
    254      -3.0557      2.00000
    255      -3.0437      2.00000
    256      -3.0158      2.00000
    257      -2.9910      2.00000
    258      -2.9725      2.00000
    259      -2.9528      2.00000
    260      -2.9167      2.00000
    261      -2.9029      2.00000
    262      -2.8859      2.00000
    263      -2.8612      2.00000
    264      -2.8336      2.00000
    265      -2.8210      2.00000
    266      -2.8184      2.00000
    267      -2.7793      2.00000
    268      -2.7265      2.00002
    269      -2.6692      2.00010
    270      -2.6555      2.00015
    271      -2.6487      2.00018
    272      -2.6304      2.00030
    273      -2.6166      2.00043
    274      -2.5471      2.00234
    275      -2.5401      2.00274
    276      -2.4677      2.01142
    277      -2.4580      2.01347
    278      -2.4379      2.01867
    279      -2.2357      2.03552
    280      -2.1999      1.95896
    281       3.1173     -0.00000
    282       3.2758      0.00000
    283       3.5399      0.00000
    284       3.5646      0.00000
    285       4.0411      0.00000
    286       4.2023      0.00000
    287       4.2530      0.00000
    288       4.6294      0.00000
    289       4.6331      0.00000
    290       4.6769      0.00000
    291       4.7289      0.00000
    292       4.8802      0.00000
    293       4.9599      0.00000
    294       5.0888      0.00000
    295       5.2255      0.00000
    296       5.3241      0.00000
    297       5.4183      0.00000
    298       5.5448      0.00000
    299       5.6107      0.00000
    300       5.6355      0.00000
    301       5.6955      0.00000
    302       5.7477      0.00000
    303       5.7659      0.00000
    304       5.7942      0.00000
    305       5.8291      0.00000
    306       5.8654      0.00000
    307       5.9675      0.00000
    308       5.9812      0.00000
    309       6.0963      0.00000
    310       6.1373      0.00000
    311       6.1771      0.00000
    312       6.2393      0.00000
    313       6.2663      0.00000
    314       6.2817      0.00000
    315       6.3870      0.00000
    316       6.4140      0.00000
    317       6.4183      0.00000
    318       6.4687      0.00000
    319       6.5077      0.00000
    320       6.5401      0.00000
    321       6.5437      0.00000
    322       6.5683      0.00000
    323       6.6062      0.00000
    324       6.6812      0.00000
    325       6.6836      0.00000
    326       6.7198      0.00000
    327       6.7665      0.00000
    328       6.7948      0.00000
    329       6.8632      0.00000
    330       6.8782      0.00000
    331       6.8910      0.00000
    332       6.9318      0.00000
    333       6.9579      0.00000
    334       6.9922      0.00000
    335       7.0305      0.00000
    336       7.0602      0.00000
    337       7.0790      0.00000
    338       7.1160      0.00000
    339       7.1511      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.0797      2.00000
      2     -21.6023      2.00000
      3     -21.5526      2.00000
      4     -21.4939      2.00000
      5     -21.4838      2.00000
      6     -21.4569      2.00000
      7     -21.4348      2.00000
      8     -21.3993      2.00000
      9     -21.3822      2.00000
     10     -21.3686      2.00000
     11     -21.2689      2.00000
     12     -21.2548      2.00000
     13     -21.1742      2.00000
     14     -21.1471      2.00000
     15     -21.0777      2.00000
     16     -21.0340      2.00000
     17     -20.9319      2.00000
     18     -20.8935      2.00000
     19     -20.8483      2.00000
     20     -20.7725      2.00000
     21     -20.7357      2.00000
     22     -20.6823      2.00000
     23     -20.6293      2.00000
     24     -20.5423      2.00000
     25     -20.5155      2.00000
     26     -20.4954      2.00000
     27     -20.3784      2.00000
     28     -20.3687      2.00000
     29     -20.3335      2.00000
     30     -20.2996      2.00000
     31     -20.2838      2.00000
     32     -20.2214      2.00000
     33     -20.1760      2.00000
     34     -20.0993      2.00000
     35     -20.0898      2.00000
     36     -20.0493      2.00000
     37     -20.0343      2.00000
     38     -20.0185      2.00000
     39     -19.9976      2.00000
     40     -19.9660      2.00000
     41     -19.9423      2.00000
     42     -19.8972      2.00000
     43     -19.8558      2.00000
     44     -19.8471      2.00000
     45     -19.8170      2.00000
     46     -19.7917      2.00000
     47     -19.7782      2.00000
     48     -19.7597      2.00000
     49     -19.7483      2.00000
     50     -19.7336      2.00000
     51     -19.7312      2.00000
     52     -19.7230      2.00000
     53     -19.7077      2.00000
     54     -19.6994      2.00000
     55     -19.6893      2.00000
     56     -19.6885      2.00000
     57     -19.6817      2.00000
     58     -19.6768      2.00000
     59     -19.6686      2.00000
     60     -19.6571      2.00000
     61     -19.6426      2.00000
     62     -19.6346      2.00000
     63     -19.6227      2.00000
     64     -19.6013      2.00000
     65     -19.5755      2.00000
     66     -19.5537      2.00000
     67     -19.5032      2.00000
     68     -19.4668      2.00000
     69     -19.3141      2.00000
     70     -19.2112      2.00000
     71     -11.1358      2.00000
     72     -11.0379      2.00000
     73     -10.9824      2.00000
     74     -10.9476      2.00000
     75     -10.8933      2.00000
     76     -10.8234      2.00000
     77     -10.7091      2.00000
     78     -10.6236      2.00000
     79     -10.5415      2.00000
     80     -10.5235      2.00000
     81     -10.4515      2.00000
     82     -10.3040      2.00000
     83     -10.1854      2.00000
     84     -10.1459      2.00000
     85      -9.9697      2.00000
     86      -9.7834      2.00000
     87      -9.7206      2.00000
     88      -9.5477      2.00000
     89      -9.4552      2.00000
     90      -9.3595      2.00000
     91      -9.2657      2.00000
     92      -9.1153      2.00000
     93      -9.0450      2.00000
     94      -9.0008      2.00000
     95      -8.9460      2.00000
     96      -8.8983      2.00000
     97      -8.7968      2.00000
     98      -8.7267      2.00000
     99      -8.6330      2.00000
    100      -8.6180      2.00000
    101      -8.5670      2.00000
    102      -8.5008      2.00000
    103      -8.4740      2.00000
    104      -8.4530      2.00000
    105      -8.3568      2.00000
    106      -8.3258      2.00000
    107      -8.3034      2.00000
    108      -8.2038      2.00000
    109      -8.1416      2.00000
    110      -8.0573      2.00000
    111      -7.9377      2.00000
    112      -7.9362      2.00000
    113      -7.9210      2.00000
    114      -7.8518      2.00000
    115      -7.7812      2.00000
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    120      -7.6727      2.00000
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    128      -7.4923      2.00000
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    130      -7.4336      2.00000
    131      -7.3960      2.00000
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    140      -6.7365      2.00000
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    144      -5.7651      2.00000
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    150      -5.4407      2.00000
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    160      -5.1672      2.00000
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    168      -5.0072      2.00000
    169      -4.9780      2.00000
    170      -4.9640      2.00000
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    180      -4.7262      2.00000
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    182      -4.6758      2.00000
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    185      -4.6321      2.00000
    186      -4.6019      2.00000
    187      -4.5855      2.00000
    188      -4.5571      2.00000
    189      -4.5503      2.00000
    190      -4.5085      2.00000
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    192      -4.4558      2.00000
    193      -4.4153      2.00000
    194      -4.3830      2.00000
    195      -4.3562      2.00000
    196      -4.3265      2.00000
    197      -4.2650      2.00000
    198      -4.2354      2.00000
    199      -4.2186      2.00000
    200      -4.1998      2.00000
    201      -4.1738      2.00000
    202      -4.1340      2.00000
    203      -4.1237      2.00000
    204      -4.1112      2.00000
    205      -4.0721      2.00000
    206      -4.0473      2.00000
    207      -4.0427      2.00000
    208      -4.0255      2.00000
    209      -4.0042      2.00000
    210      -3.9939      2.00000
    211      -3.9669      2.00000
    212      -3.9599      2.00000
    213      -3.9063      2.00000
    214      -3.8890      2.00000
    215      -3.8864      2.00000
    216      -3.8752      2.00000
    217      -3.8505      2.00000
    218      -3.8358      2.00000
    219      -3.8111      2.00000
    220      -3.7977      2.00000
    221      -3.7906      2.00000
    222      -3.7700      2.00000
    223      -3.7428      2.00000
    224      -3.7326      2.00000
    225      -3.7148      2.00000
    226      -3.7074      2.00000
    227      -3.6810      2.00000
    228      -3.6543      2.00000
    229      -3.6321      2.00000
    230      -3.6135      2.00000
    231      -3.6095      2.00000
    232      -3.5686      2.00000
    233      -3.5466      2.00000
    234      -3.4868      2.00000
    235      -3.4590      2.00000
    236      -3.4428      2.00000
    237      -3.4137      2.00000
    238      -3.3802      2.00000
    239      -3.3361      2.00000
    240      -3.3205      2.00000
    241      -3.3065      2.00000
    242      -3.2974      2.00000
    243      -3.2544      2.00000
    244      -3.2105      2.00000
    245      -3.1861      2.00000
    246      -3.1853      2.00000
    247      -3.1656      2.00000
    248      -3.1266      2.00000
    249      -3.0966      2.00000
    250      -3.0885      2.00000
    251      -3.0641      2.00000
    252      -3.0350      2.00000
    253      -3.0276      2.00000
    254      -3.0133      2.00000
    255      -2.9980      2.00000
    256      -2.9860      2.00000
    257      -2.9781      2.00000
    258      -2.9694      2.00000
    259      -2.9483      2.00000
    260      -2.9234      2.00000
    261      -2.9110      2.00000
    262      -2.9010      2.00000
    263      -2.8652      2.00000
    264      -2.8499      2.00000
    265      -2.8053      2.00000
    266      -2.7871      2.00000
    267      -2.7523      2.00001
    268      -2.7425      2.00001
    269      -2.7069      2.00003
    270      -2.6946      2.00005
    271      -2.6398      2.00023
    272      -2.5948      2.00076
    273      -2.5886      2.00088
    274      -2.5673      2.00148
    275      -2.5415      2.00266
    276      -2.5346      2.00309
    277      -2.5105      2.00510
    278      -2.4852      2.00833
    279      -2.2390      2.04004
    280      -2.1923      1.93535
    281       3.3597      0.00000
    282       3.4852      0.00000
    283       3.8247      0.00000
    284       3.9308      0.00000
    285       3.9456      0.00000
    286       3.9782      0.00000
    287       4.0041      0.00000
    288       4.2640      0.00000
    289       4.5260      0.00000
    290       4.6109      0.00000
    291       4.6771      0.00000
    292       4.7536      0.00000
    293       4.8952      0.00000
    294       4.9765      0.00000
    295       5.1076      0.00000
    296       5.2202      0.00000
    297       5.2610      0.00000
    298       5.3199      0.00000
    299       5.3319      0.00000
    300       5.4657      0.00000
    301       5.5632      0.00000
    302       5.6692      0.00000
    303       5.8476      0.00000
    304       5.8943      0.00000
    305       5.9012      0.00000
    306       6.0681      0.00000
    307       6.1375      0.00000
    308       6.1777      0.00000
    309       6.2216      0.00000
    310       6.2340      0.00000
    311       6.3170      0.00000
    312       6.3337      0.00000
    313       6.4008      0.00000
    314       6.4178      0.00000
    315       6.4556      0.00000
    316       6.5082      0.00000
    317       6.5186      0.00000
    318       6.5437      0.00000
    319       6.5976      0.00000
    320       6.6235      0.00000
    321       6.6582      0.00000
    322       6.6845      0.00000
    323       6.7151      0.00000
    324       6.7584      0.00000
    325       6.7898      0.00000
    326       6.8085      0.00000
    327       6.8359      0.00000
    328       6.8630      0.00000
    329       6.8958      0.00000
    330       6.9143      0.00000
    331       6.9484      0.00000
    332       6.9599      0.00000
    333       6.9940      0.00000
    334       7.0004      0.00000
    335       7.0181      0.00000
    336       7.0471      0.00000
    337       7.0807      0.00000
    338       7.1184      0.00000
    339       7.1276      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
 19.186  26.773  -0.002  -0.001  -0.001  -0.004  -0.002  -0.002
 26.773  37.365  -0.003  -0.002  -0.002  -0.006  -0.003  -0.003
 -0.002  -0.003   4.280  -0.000   0.000   7.981  -0.000   0.000
 -0.001  -0.002  -0.000   4.279  -0.000  -0.000   7.981  -0.000
 -0.001  -0.002   0.000  -0.000   4.280   0.000  -0.000   7.981
 -0.004  -0.006   7.981  -0.000   0.000  14.894  -0.001   0.000
 -0.002  -0.003  -0.000   7.981  -0.000  -0.001  14.894  -0.001
 -0.002  -0.003   0.000  -0.000   7.981   0.000  -0.001  14.894
 total augmentation occupancy for first ion, spin component:           1
 13.354  -7.076   0.197   0.006   0.074  -0.081  -0.005  -0.032
 -7.076   3.880  -0.115  -0.002  -0.041   0.046   0.002   0.019
  0.197  -0.115   5.978   0.059  -0.118  -1.967  -0.015   0.046
  0.006  -0.002   0.059   6.439   0.020  -0.015  -2.147  -0.009
  0.074  -0.041  -0.118   0.020   5.975   0.046  -0.009  -1.965
 -0.081   0.046  -1.967  -0.015   0.046   0.667   0.005  -0.018
 -0.005   0.002  -0.015  -2.147  -0.009   0.005   0.736   0.003
 -0.032   0.019   0.046  -0.009  -1.965  -0.018   0.003   0.666


------------------------ 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   57500.74527 57445.05945-68939.75506   -46.79900   346.44854  -103.49768
  Hartree 67604.77418 67267.22329-56839.98278     9.11646   346.34697   -38.87284
  E(xc)   -2609.73551 -2608.09876 -2609.16959     0.74100    -0.09391    -0.25510
  Local  ************************117892.73726    57.66826  -700.42446   107.01582
  n-local  -804.20553  -797.80782  -781.68967   -10.99608    -1.68898    -2.31972
  augment   336.76995   331.88906   328.84795     0.09094     0.54247     2.62891
  Kinetic 10547.51904 10468.37971 10416.90347    -0.58828     6.59617    38.72526
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -20.9517133    -31.8994000    -48.5112327      9.2333013     -2.2731872      3.4246538
  in kB      -15.0902963    -22.9752760    -34.9398096      6.6502080     -1.6372441      2.4665783
  external PRESSURE =     -24.3351273 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
 -----------------------------------------------------------------------------------------------
   0.446E+01 0.107E+02 0.736E+02   -.401E+01 -.981E+01 -.734E+02   -.447E+00 -.756E+00 -.112E+00   0.766E-03 0.315E-03 0.333E-01
   0.230E+01 0.767E+01 0.231E+03   -.245E+01 -.746E+01 -.231E+03   0.727E-01 -.269E+00 -.393E+00   0.229E-02 0.188E-02 0.329E-01
   0.420E+02 0.537E+02 -.454E+03   -.416E+02 -.546E+02 0.454E+03   -.248E+00 0.955E+00 -.181E+00   0.132E-01 -.907E-02 0.718E-01
   0.224E+01 -.919E+01 0.508E+03   -.259E+01 0.118E+02 -.509E+03   0.324E+00 -.269E+01 0.138E+01   0.225E-02 0.335E-02 -.180E-01
   0.159E+02 -.105E+01 -.774E+02   -.133E+02 0.206E+01 0.779E+02   -.250E+01 -.550E+00 -.808E+00   -.203E-01 -.623E-02 0.185E-01
   0.816E+01 0.270E+00 0.375E+03   -.798E+01 -.100E+00 -.375E+03   -.191E+00 -.156E+00 0.210E+00   0.267E-02 0.831E-03 0.190E-01
   -.100E+02 0.879E+00 -.224E+03   0.350E+01 0.935E+00 0.224E+03   0.645E+01 -.175E+01 -.573E-01   0.379E-01 0.184E-01 0.524E-01
   -.281E+00 0.340E+00 0.748E+02   0.158E+00 -.534E+00 -.745E+02   0.953E-02 -.259E-01 -.416E-01   0.409E-02 0.514E-02 0.304E-01
   -.342E+00 0.575E+01 0.228E+03   0.231E+00 -.539E+01 -.227E+03   0.855E-01 -.355E+00 -.328E+00   0.174E-02 -.148E-02 0.325E-01
   0.203E+02 -.572E+02 -.452E+03   -.234E+02 0.568E+02 0.450E+03   0.284E+01 0.727E-01 0.959E+00   0.183E-01 -.220E-02 0.610E-01
   0.302E+01 -.144E+02 0.509E+03   -.328E+01 0.171E+02 -.511E+03   0.254E+00 -.263E+01 0.152E+01   0.514E-02 -.294E-02 -.191E-01
   0.106E+02 0.295E+01 -.102E+03   -.100E+02 -.331E+01 0.101E+03   -.229E+00 0.211E+00 0.768E+00   -.374E-03 -.798E-03 0.357E-01
   0.663E+01 -.218E+01 0.374E+03   -.657E+01 0.217E+01 -.374E+03   -.695E-01 -.312E-01 0.294E+00   0.249E-02 -.161E-02 0.225E-01
   0.241E+01 0.180E+02 -.269E+03   -.161E+01 -.170E+02 0.270E+03   -.849E+00 -.894E+00 -.137E+01   0.951E-02 -.133E-01 0.434E-01
   -.365E+01 -.188E+01 0.812E+02   0.372E+01 0.146E+01 -.816E+02   -.450E-01 0.387E+00 0.179E+00   -.137E-02 0.304E-02 0.374E-01
   -.645E+01 0.629E+01 0.227E+03   0.647E+01 -.599E+01 -.227E+03   0.696E-01 -.318E+00 0.159E+00   -.142E-02 0.277E-02 0.351E-01
   -.443E+02 0.858E+02 -.491E+03   0.412E+02 -.821E+02 0.488E+03   0.295E+01 -.369E+01 0.237E+01   -.154E-01 0.144E-01 0.584E-01
   -.579E+01 -.439E+01 0.511E+03   0.540E+01 0.715E+01 -.513E+03   0.446E+00 -.278E+01 0.148E+01   -.215E-02 0.357E-02 -.195E-01
   0.206E+01 -.167E+02 -.657E+02   -.281E+01 0.178E+02 0.654E+02   0.431E+00 -.296E+00 0.783E-02   0.232E-02 0.282E-02 0.425E-01
   -.125E+01 0.684E+00 0.381E+03   0.131E+01 -.676E+00 -.380E+03   -.179E-01 0.304E-01 -.416E+00   -.406E-02 0.379E-04 0.185E-01
   -.765E+01 -.234E+02 -.229E+03   0.105E+02 0.231E+02 0.227E+03   -.280E+01 0.295E+00 0.159E+01   -.149E-01 0.779E-02 0.488E-01
   -.275E+01 -.820E+01 0.748E+02   0.258E+01 0.723E+01 -.744E+02   0.126E+00 0.899E+00 -.295E+00   -.324E-02 -.224E-02 0.408E-01
   0.340E-01 0.460E+01 0.232E+03   0.352E+00 -.436E+01 -.233E+03   -.312E+00 -.199E+00 0.170E+00   -.261E-02 -.193E-02 0.331E-01
   -.230E+02 -.683E+02 -.464E+03   0.194E+02 0.703E+02 0.469E+03   0.332E+01 -.193E+01 -.452E+01   -.316E-01 -.333E-01 0.799E-01
   -.654E+01 -.675E+01 0.512E+03   0.600E+01 0.955E+01 -.514E+03   0.572E+00 -.279E+01 0.150E+01   -.290E-02 -.727E-03 -.212E-01
   -.322E+01 0.319E+01 -.103E+03   0.225E+01 -.469E+01 0.101E+03   0.133E+01 0.863E+00 0.233E+01   -.225E-02 -.376E-02 0.383E-01
   -.264E+01 -.644E+01 0.385E+03   0.245E+01 0.606E+01 -.385E+03   0.208E+00 0.379E+00 -.154E+00   -.466E-02 -.251E-02 0.214E-01
   -.226E+02 0.182E+02 -.282E+03   0.200E+02 -.187E+02 0.281E+03   0.259E+01 0.360E+00 0.981E+00   -.675E-02 -.577E-02 0.419E-01
   -.248E+02 0.240E+02 -.551E+03   0.284E+02 -.235E+02 0.548E+03   -.351E+01 -.434E+00 0.258E+01   -.298E-01 0.987E-02 0.695E-01
   -.115E+02 0.641E+02 -.576E+03   0.793E+01 -.626E+02 0.573E+03   0.338E+01 -.127E+01 0.343E+01   0.148E-01 0.438E-01 0.897E-01
   0.540E+02 -.368E+02 -.549E+03   -.437E+02 0.340E+02 0.552E+03   -.107E+02 0.260E+01 -.358E+01   0.769E-01 -.376E-01 0.126E+00
   0.763E+02 -.480E+02 0.903E+03   -.961E+02 0.411E+02 -.928E+03   0.198E+02 0.691E+01 0.254E+02   0.108E-02 -.526E-02 -.924E-01
   0.514E+02 -.260E+02 -.115E+03   -.618E+02 0.383E+02 0.128E+03   0.102E+02 -.122E+02 -.130E+02   -.578E-02 -.600E-02 0.475E-01
   0.108E+03 0.532E+01 0.458E+03   -.132E+03 -.705E+01 -.457E+03   0.240E+02 0.176E+01 -.463E+00   0.536E-02 0.102E-02 0.387E-01
   0.817E+02 0.947E+02 -.343E+03   -.898E+02 -.105E+03 0.324E+03   0.802E+01 0.102E+02 0.196E+02   0.328E-01 -.214E-01 0.687E-01
   -.381E+02 0.794E+02 0.863E+03   0.315E+02 -.109E+03 -.848E+03   0.657E+01 0.291E+02 -.146E+02   0.575E-02 0.166E-01 -.836E-01
   -.628E+02 -.291E+02 0.692E+02   0.813E+02 0.387E+02 -.780E+02   -.185E+02 -.975E+01 0.870E+01   -.314E-03 -.172E-01 0.179E-01
   -.857E+02 0.659E+01 0.447E+03   0.107E+03 -.916E+01 -.447E+03   -.211E+02 0.247E+01 -.271E+00   0.179E-02 -.276E-03 0.376E-01
   0.157E+02 -.170E+02 -.626E+03   -.655E+01 0.309E+01 0.641E+03   -.927E+01 0.136E+02 -.160E+02   0.539E-01 0.304E-01 0.140E+00
   0.168E+02 0.975E+02 0.708E+03   -.205E+02 -.120E+03 -.713E+03   0.372E+01 0.230E+02 0.415E+01   -.339E-02 0.290E-02 -.603E-02
   0.637E+02 -.694E+01 -.957E+02   -.786E+02 0.338E+01 0.801E+02   0.143E+02 0.292E+01 0.170E+02   0.435E-01 0.101E-01 0.375E-01
   0.167E+02 -.937E+02 0.641E+03   -.185E+02 0.115E+03 -.636E+03   0.173E+01 -.212E+02 -.464E+01   0.119E-01 -.732E-03 0.165E-02
   0.450E+02 -.807E+02 -.325E+03   -.503E+02 0.969E+02 0.340E+03   0.527E+01 -.162E+02 -.155E+02   -.612E-02 0.252E-01 0.691E-01
   -.215E+02 0.972E+02 0.159E+03   0.284E+02 -.119E+03 -.150E+03   -.676E+01 0.216E+02 -.919E+01   0.413E-02 -.738E-03 0.496E-01
   0.780E+02 0.871E+02 -.862E+03   -.810E+02 -.707E+02 0.892E+03   0.304E+01 -.163E+02 -.307E+02   -.892E-02 -.114E-01 0.100E+00
   -.256E+02 -.456E+02 0.303E+03   0.322E+02 0.588E+02 -.314E+03   -.657E+01 -.132E+02 0.104E+02   0.237E-02 0.130E-02 0.528E-01
   -.574E+02 0.113E+03 -.940E+03   0.614E+02 -.121E+03 0.962E+03   -.392E+01 0.721E+01 -.221E+02   -.473E-01 0.381E-01 0.106E+00
   0.895E+02 -.469E+02 0.892E+03   -.116E+03 0.425E+02 -.912E+03   0.262E+02 0.447E+01 0.202E+02   -.405E-04 -.945E-02 -.798E-01
   0.724E+02 -.443E+02 -.689E+02   -.879E+02 0.534E+02 0.782E+02   0.152E+02 -.898E+01 -.981E+01   -.229E-01 0.149E-01 0.369E-01
   0.103E+03 -.225E+00 0.456E+03   -.127E+03 -.124E+01 -.455E+03   0.241E+02 0.154E+01 -.641E+00   0.527E-02 -.528E-02 0.415E-01
   -.741E+02 -.683E+01 -.427E+03   0.917E+02 -.694E+01 0.413E+03   -.175E+02 0.140E+02 0.135E+02   0.214E-01 -.315E-02 0.846E-01
   -.461E+02 0.852E+02 0.861E+03   0.403E+02 -.114E+03 -.845E+03   0.585E+01 0.288E+02 -.161E+02   0.760E-02 -.329E-02 -.902E-01
   -.515E+02 -.408E+02 0.599E+02   0.660E+02 0.513E+02 -.708E+02   -.145E+02 -.105E+02 0.109E+02   0.497E-02 0.107E-01 0.520E-01
   -.892E+02 0.381E+01 0.447E+03   0.111E+03 -.554E+01 -.447E+03   -.219E+02 0.166E+01 -.400E+00   0.117E-02 0.439E-02 0.427E-01
   -.680E+02 0.727E+02 -.700E+03   0.885E+02 -.807E+02 0.717E+03   -.205E+02 0.810E+01 -.171E+02   0.193E-01 -.346E-01 0.869E-01
   0.100E+02 0.949E+02 0.694E+03   -.123E+02 -.118E+03 -.696E+03   0.226E+01 0.232E+02 0.225E+01   -.511E-02 -.647E-02 -.467E-02
   0.453E+02 0.284E+02 -.142E+03   -.567E+02 -.320E+02 0.125E+03   0.117E+02 0.368E+01 0.170E+02   0.844E-02 -.102E-01 0.556E-01
   0.182E+02 -.985E+02 0.647E+03   -.199E+02 0.120E+03 -.643E+03   0.160E+01 -.211E+02 -.398E+01   0.149E-01 0.361E-03 0.568E-02
   0.577E+02 0.750E+01 -.401E+03   -.693E+02 -.511E+01 0.418E+03   0.115E+02 -.244E+01 -.169E+02   0.168E-02 -.123E-01 0.577E-01
   -.357E+02 0.770E+02 0.131E+03   0.451E+02 -.962E+02 -.118E+03   -.933E+01 0.192E+02 -.134E+02   0.133E-01 0.677E-03 0.433E-01
   -.411E+02 -.393E+02 0.345E+03   0.520E+02 0.497E+02 -.361E+03   -.109E+02 -.104E+02 0.157E+02   0.300E-02 0.219E-02 0.449E-01
   -.105E+03 -.695E+02 -.928E+03   0.117E+03 0.779E+02 0.950E+03   -.118E+02 -.827E+01 -.226E+02   -.859E-01 -.252E-01 0.130E+00
   0.688E+02 -.477E+02 0.909E+03   -.902E+02 0.410E+02 -.934E+03   0.214E+02 0.664E+01 0.246E+02   0.138E-04 -.625E-02 -.842E-01
   0.537E+02 -.185E+02 -.118E+03   -.668E+02 0.323E+02 0.133E+03   0.132E+02 -.138E+02 -.146E+02   0.518E-02 -.136E-02 0.511E-01
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.109E+02 0.119E+02   -.605E-02 0.278E-02 0.351E-01
   -.166E+02 0.109E+03 -.347E+03   0.645E+01 -.124E+03 0.328E+03   0.101E+02 0.149E+02 0.189E+02   -.132E-01 0.131E-01 0.798E-01
   -.575E+02 0.824E+02 0.856E+03   0.542E+02 -.111E+03 -.839E+03   0.330E+01 0.289E+02 -.168E+02   -.229E-02 0.135E-01 -.839E-01
   -.779E+02 -.456E+02 0.116E+03   0.960E+02 0.570E+02 -.130E+03   -.180E+02 -.115E+02 0.133E+02   -.123E-02 0.162E-02 0.568E-01
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.562E+02 -.329E+03   -.715E+01 0.123E+02 -.158E+02   -.454E-02 -.306E-02 0.421E-01
   -.686E+02 -.104E+03 -.493E+03   0.784E+02 0.128E+03 0.487E+03   -.977E+01 -.239E+02 0.602E+01   -.392E-01 0.553E-02 0.102E+00
   -.264E-01 0.701E+02 0.696E+03   0.456E+00 -.869E+02 -.700E+03   -.338E+00 0.168E+02 0.346E+01   -.616E-02 0.146E-02 -.477E-02
   0.712E+01 0.613E+02 -.127E+03   -.114E+02 -.771E+02 0.112E+03   0.542E+01 0.155E+02 0.122E+02   -.441E-01 -.799E-02 0.552E-01
   0.551E+01 -.823E+02 0.643E+03   -.832E+01 0.102E+03 -.638E+03   0.273E+01 -.197E+02 -.510E+01   -.229E-02 0.198E-03 -.206E-02
   -.703E+01 -.145E+03 -.322E+03   -.995E-01 0.166E+03 0.336E+03   0.718E+01 -.210E+02 -.137E+02   -.479E-02 0.492E-02 0.754E-01
   -.310E+02 0.589E+02 0.147E+03   0.362E+02 -.740E+02 -.135E+03   -.524E+01 0.152E+02 -.120E+02   -.604E-02 0.334E-02 0.569E-01
   0.186E+02 0.204E+03 -.901E+03   -.266E+02 -.228E+03 0.914E+03   0.769E+01 0.244E+02 -.139E+02   -.700E-02 0.419E-01 0.103E+00
   -.145E+02 -.618E+02 0.290E+03   0.179E+02 0.781E+02 -.299E+03   -.337E+01 -.163E+02 0.885E+01   0.107E-02 0.203E-02 0.506E-01
   0.715E+02 0.118E+03 -.995E+03   -.834E+02 -.121E+03 0.102E+04   0.121E+02 0.304E+01 -.287E+02   0.449E-01 0.344E-01 0.122E+00
   0.708E+02 -.471E+02 0.905E+03   -.930E+02 0.412E+02 -.928E+03   0.222E+02 0.591E+01 0.237E+02   0.159E-02 -.954E-02 -.779E-01
   0.458E+02 -.580E+02 -.112E+03   -.570E+02 0.701E+02 0.127E+03   0.110E+02 -.121E+02 -.155E+02   0.268E-02 0.167E-02 0.618E-01
   0.623E+02 0.448E+02 0.564E+03   -.782E+02 -.567E+02 -.577E+03   0.159E+02 0.120E+02 0.138E+02   -.793E-02 -.760E-02 0.329E-01
   -.127E+02 0.755E+01 -.494E+03   0.155E+02 -.227E+02 0.484E+03   -.298E+01 0.150E+02 0.102E+02   -.194E-01 -.168E-01 0.871E-01
   -.550E+02 0.821E+02 0.856E+03   0.506E+02 -.111E+03 -.840E+03   0.438E+01 0.289E+02 -.168E+02   -.276E-02 -.112E-02 -.880E-01
   -.601E+02 -.361E+02 0.813E+02   0.752E+02 0.481E+02 -.942E+02   -.151E+02 -.119E+02 0.128E+02   -.491E-02 -.174E-02 0.592E-01
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.117E+02 -.135E+02   -.316E-02 0.373E-02 0.486E-01
   -.107E+03 0.581E+02 -.647E+03   0.126E+03 -.659E+02 0.655E+03   -.188E+02 0.775E+01 -.754E+01   -.167E-01 -.238E-02 0.710E-01
   0.447E+01 0.491E+02 0.702E+03   -.453E+01 -.641E+02 -.705E+03   0.159E+00 0.150E+02 0.367E+01   -.544E-02 -.892E-02 -.626E-02
   0.452E+02 0.635E+02 -.178E+03   -.589E+02 -.772E+02 0.163E+03   0.130E+02 0.141E+02 0.173E+02   -.590E-02 0.111E-02 0.571E-01
   0.119E+01 -.921E+02 0.655E+03   -.335E+01 0.113E+03 -.651E+03   0.207E+01 -.205E+02 -.411E+01   -.389E-02 0.994E-03 -.458E-03
   0.255E+02 0.170E+02 -.388E+03   -.354E+02 -.107E+02 0.401E+03   0.998E+01 -.636E+01 -.122E+02   -.384E-02 -.506E-02 0.627E-01
   -.360E+02 0.230E+02 0.127E+03   0.457E+02 -.304E+02 -.113E+03   -.974E+01 0.742E+01 -.146E+02   -.101E-01 -.189E-02 0.588E-01
   0.410E+02 -.952E+02 -.631E+03   -.566E+02 0.898E+02 0.610E+03   0.157E+02 0.598E+01 0.216E+02   -.224E-02 -.599E-01 0.201E+00
   -.232E+02 -.526E+02 0.302E+03   0.288E+02 0.657E+02 -.313E+03   -.567E+01 -.131E+02 0.112E+02   -.392E-03 -.170E-02 0.529E-01
   0.678E+02 -.140E+03 -.812E+03   -.534E+02 0.135E+03 0.810E+03   -.138E+02 0.443E+01 0.333E+01   0.628E-01 -.376E-01 0.132E+00
   0.372E+02 0.100E+03 -.914E+03   -.360E+02 -.101E+03 0.926E+03   -.182E+01 0.136E+01 -.124E+02   0.101E+00 0.748E-01 0.173E+00
   0.475E+01 -.239E+01 -.495E+03   -.260E+02 0.249E+02 0.488E+03   0.212E+02 -.225E+02 0.682E+01   0.468E-01 0.335E-01 0.122E+00
   -.849E+02 -.165E+03 -.942E+03   0.113E+03 0.159E+03 0.968E+03   -.283E+02 0.664E+01 -.258E+02   -.402E-01 -.680E-01 0.965E-01
   -.970E+02 0.107E+02 -.924E+03   0.119E+03 0.202E+02 0.934E+03   -.218E+02 -.309E+02 -.992E+01   -.554E-02 0.184E-01 0.101E+00
   0.947E+02 -.149E+03 -.691E+03   -.108E+03 0.172E+03 0.664E+03   0.134E+02 -.222E+02 0.278E+02   0.971E-02 -.304E-02 0.901E-01
   -.993E+02 0.732E+02 -.914E+03   0.851E+02 -.995E+02 0.933E+03   0.145E+02 0.259E+02 -.179E+02   -.298E-01 0.113E-01 -.104E-01
   0.128E+03 -.126E+03 -.849E+03   -.150E+03 0.137E+03 0.832E+03   0.222E+02 -.118E+02 0.157E+02   0.119E+00 -.743E-01 0.336E-01
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.537E+00   0.114E-02 0.397E-02 -.132E-01
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.707E+01   0.435E-02 0.285E-02 -.251E-01
   -.197E+02 -.467E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.126E+00   0.293E-03 -.768E-03 -.132E-01
   -.431E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.720E+01   0.456E-02 0.397E-03 -.265E-01
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.479E+00   -.424E-04 0.201E-02 -.128E-01
   -.409E+02 -.152E+02 0.212E+03   0.442E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.738E+01   0.255E-02 0.248E-02 -.250E-01
   -.169E+02 -.485E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.330E+00   -.221E-03 -.670E-03 -.127E-01
   -.418E+02 -.148E+02 0.211E+03   0.452E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.736E+01   0.285E-02 0.817E-03 -.259E-01
   -.310E+02 0.387E+02 -.281E+02   0.363E+02 -.418E+02 0.238E+02   -.551E+01 0.310E+01 0.447E+01   0.288E-02 0.292E-02 0.142E-01
   0.455E+02 0.542E+02 -.953E+02   -.514E+02 -.589E+02 0.919E+02   0.578E+01 0.465E+01 0.340E+01   -.673E-03 -.103E-02 0.134E-01
   0.474E+02 -.757E+02 -.145E+03   -.523E+02 0.821E+02 0.145E+03   0.499E+01 -.650E+01 0.529E+00   -.412E-02 -.639E-02 0.137E-01
   -.248E+02 0.750E+02 -.162E+03   0.271E+02 -.827E+02 0.162E+03   -.236E+01 0.775E+01 -.423E+00   0.604E-03 0.437E-02 0.154E-01
   0.297E+02 -.392E+01 -.198E+03   -.342E+02 0.136E+01 0.205E+03   0.428E+01 0.255E+01 -.663E+01   0.283E-02 -.167E-03 0.110E-01
   -.899E+02 -.340E+02 -.154E+03   0.984E+02 0.380E+02 0.155E+03   -.792E+01 -.364E+01 -.932E+00   -.575E-01 -.251E-01 -.245E-02
   -.117E+02 -.942E+01 -.189E+03   0.142E+02 0.893E+01 0.196E+03   -.260E+01 0.482E+00 -.741E+01   0.166E-01 -.115E-01 -.197E-01
   0.478E+02 -.611E+02 -.185E+03   -.490E+02 0.630E+02 0.189E+03   0.118E+01 -.239E+01 -.536E+01   0.121E-01 -.895E-02 0.202E-01
 -----------------------------------------------------------------------------------------------
   -.924E+02 -.799E+02 0.369E+02   0.661E-12 0.711E-13 0.423E-11   0.922E+02 0.800E+02 -.410E+02   0.212E+00 -.104E+00 0.417E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.21358      1.26639      9.04507         0.004700      0.116836      0.185364
      3.60745      1.20693      7.19747        -0.075525     -0.054105      0.048099
      2.95143      0.86027     14.26341         0.148119      0.106032      0.033042
      0.94443      3.87244      3.50819        -0.018388     -0.029974      0.097067
      0.87618      3.72096     10.83849         0.098102      0.450386     -0.282008
      3.39064      3.61268      5.35788        -0.005018      0.014555      0.039298
      3.34814      3.40390     12.59887        -0.006385      0.082593      0.056561
      1.22142      6.14950      8.95038        -0.109904     -0.215412      0.306133
      3.66488      6.08197      7.18600        -0.023862      0.004563      0.159003
      3.14920      5.81554     14.46661        -0.272554     -0.362641     -0.962958
      1.07195      8.73013      3.43572        -0.010105      0.012984      0.090623
      0.82611      8.53496     10.86184         0.323507     -0.150249      0.012569
      3.47007      8.49364      5.35472        -0.006525     -0.040532      0.028246
      3.34075      8.17933     12.63019        -0.047015      0.100568     -0.072487
      6.05402      1.68671      9.06180         0.021889     -0.027644     -0.105502
      8.43817      0.96283      7.22206         0.085906     -0.013876      0.009236
      7.92643      1.18723     14.45069        -0.218331      0.031121      0.047881
      5.77992      3.59475      3.48153         0.050566     -0.011865      0.116913
      5.81259      4.13731     10.80144        -0.315464      0.793979     -0.169902
      8.21829      3.38571      5.37797         0.028959      0.038229      0.038961
      8.13481      3.44258     12.56040         0.078609      0.010910     -0.051907
      6.12592      6.61369      9.02469        -0.055120     -0.067363      0.202250
      8.50051      5.89070      7.14882         0.071061      0.037517      0.133743
      7.91099      6.37996     15.27119        -0.281194      0.075398      0.107099
      5.85112      8.47203      3.45956         0.036787      0.011875      0.130815
      5.71534      9.01134     10.85393         0.365743     -0.642596      0.608313
      8.31669      8.28469      5.30648         0.005734      0.003778      0.003715
      8.16591      8.34225     12.76694        -0.020586     -0.086079      0.042164
      9.39792      3.77517     15.24814         0.023340      0.032429     -0.070339
      5.28883      2.15230     15.26844        -0.130408      0.314816     -0.046759
      5.61126      5.04555     16.78068        -0.340458     -0.279401     -0.916511
      0.66226      0.16681      2.42295        -0.003861     -0.004534     -0.022539
      0.75887      0.29854     10.27441        -0.116104      0.006241     -0.094310
      2.90234      2.36454      6.28998         0.000806      0.037389     -0.024597
      2.95144      1.82990     12.94218        -0.025202      0.099373      0.094109
      1.46938      2.63659      2.52250         0.016003      0.027512     -0.038904
      1.48663      2.71351      9.72389        -0.034406     -0.180826     -0.132181
      4.03951      4.78911      6.27773         0.020672     -0.103539     -0.066757
      3.48397      4.30860     13.97946        -0.025346     -0.283227     -0.222930
      4.49760      3.02877      4.31449         0.054616     -0.020022     -0.051970
      4.33448      3.67200     11.26242        -0.500902     -0.626889      1.431039
      2.13493      4.26225      4.55615        -0.064730      0.022943     -0.040309
      1.90633      3.96521     12.04147         0.025200      0.009603      0.015755
      2.56977      0.70314      8.34894         0.052376     -0.008380     -0.074261
      1.47003      0.70146     14.93091         0.027957     -0.004281     -0.009327
      0.10127      1.42851      7.87645        -0.063490      0.016674     -0.083170
      8.73567      2.24868     15.41992        -0.017304     -0.007153      0.050722
      0.45962      5.08884      2.57202        -0.002700      0.005517     -0.020415
      0.65559      5.15467     10.10537        -0.245859      0.170731     -0.461438
      2.96912      7.25033      6.28584        -0.016889      0.076218     -0.065596
      3.67562      6.70451     13.20236         0.090880      0.204607     -0.053184
      1.58035      7.44972      2.50044         0.013987     -0.022453     -0.036443
      1.36834      7.60243      9.65692        -0.028103      0.105354     -0.003629
      4.07443      9.68731      6.28742         0.021212     -0.058168     -0.036147
      3.64955      9.19579     13.85842        -0.046129      0.023322      0.023069
      4.60886      7.90561      4.34981         0.042049      0.002013     -0.034373
      4.25067      8.49844     11.33230         0.279197      0.038973     -0.250300
      2.24022      9.12930      4.50392        -0.046993      0.024481     -0.033666
      1.79250      8.42956     12.17357         0.012367     -0.055284     -0.003418
      2.66471      5.64461      8.39878         0.079445      0.025978     -0.118151
      0.24468      6.27738      7.66230        -0.035491      0.060279     -0.122147
      9.01828      5.26101     15.90254        -0.404680      0.035512     -0.034962
      5.40179      9.64412      2.45033         0.007647     -0.005795     -0.037131
      5.57307      0.80063     10.34514         0.085071     -0.049049      0.201033
      7.93010      1.91788      6.01076        -0.031714      0.051188     -0.018726
      7.63552      1.95108     13.02485         0.005230      0.038249      0.020538
      6.30340      2.32626      2.53849        -0.010914      0.012079     -0.036900
      6.38445      3.18246      9.61212         0.079412     -0.088493      0.121977
      8.53081      4.35370      6.64493        -0.013729     -0.117389     -0.094399
      8.96295      4.17875     13.72739        -0.042219      0.008118      0.045653
      9.46665      3.22759      4.35691         0.084770     -0.023830     -0.061934
      9.18737      3.20005     11.41404         1.142785     -0.303660     -1.789891
      6.94432      3.96806      4.55966        -0.078409      0.017034     -0.051150
      6.84823      4.25141     12.05076         0.044969      0.022505      0.063635
      7.35881      0.96868      8.43178        -0.066222      0.017167      0.025518
      6.50134      0.95501     15.25411        -0.227007      0.562177      0.153646
      4.91743      1.83061      7.91856         0.040819      0.005755      0.023694
      3.83528      1.44334     15.51950         0.240267      0.171065      0.045122
      5.36508      4.78358      2.47861        -0.007272      0.016956     -0.061486
      5.69316      5.66081     10.26478        -0.176599      0.095948     -0.378980
      8.01512      6.79763      5.89224        -0.035618      0.063429     -0.053248
      8.11687      6.99587     13.72434        -0.180385     -0.141250      0.256416
      6.34351      7.18914      2.52059         0.012460     -0.000588     -0.041476
      6.28342      8.11344      9.62901        -0.010177      0.094836     -0.110059
      8.63301      9.22321      6.59846         0.005973     -0.053991     -0.039142
      8.63551      9.53495     13.90520        -0.034963     -0.006052      0.018157
      9.56397      8.15141      4.28599         0.093274     -0.023524     -0.045380
      9.09184      8.09275     11.38789        -0.724520      0.323832      1.713082
      7.04670      8.88143      4.49138        -0.094171      0.044446     -0.067077
      6.72510      8.84179     12.16180         0.031785     -0.001257      0.057241
      7.52852      6.07982      8.43060        -0.000870     -0.014240     -0.060701
      6.43528      5.64401     15.39064         0.085793      0.542324      0.909328
      5.03364      6.65883      7.83177        -0.026429      0.017746     -0.101542
      3.93778      5.97246     15.89107         0.662771     -0.021201      1.243791
      5.42165      3.41811     16.27943        -0.540437      0.382763      0.183988
      5.27730      2.63174     13.67236        -0.015146      0.027344      0.210812
      8.08959      7.59931     16.37311        -0.106334     -0.108033     -0.089604
      1.18139      3.56576     15.76425        -0.028353      0.015013      0.021620
      1.61342      6.29887     14.66570        -0.115785      0.172485      0.115769
      6.73844      4.70158     17.91758         0.319828     -0.353905      0.815581
      4.58693      5.93164     18.01982         0.974366     -0.956623     -0.511399
      0.96997      1.11061      2.51920        -0.000260     -0.029986     -0.002651
      1.91101      2.92067      1.70578         0.004260     -0.016905      0.017527
      0.89969      5.98315      2.57297         0.005135     -0.002926      0.004827
      2.01151      7.69841      1.66639        -0.004224     -0.009624      0.034819
      5.73694      0.83651      2.53741         0.003179     -0.021440     -0.017176
      6.67964      2.59178      1.68331         0.002724     -0.012429      0.019816
      5.73957      5.70577      2.54378         0.013575      0.009092      0.004462
      6.73312      7.44186      1.66745         0.008043     -0.016264      0.029402
      5.99011      2.22552     13.12620        -0.119616     -0.004302      0.112283
      0.79189      0.14566     14.50089        -0.058552     -0.025762     -0.021881
      7.48549      8.35834     16.28270         0.069595     -0.056608      0.001446
      1.44518      2.62197     15.80215        -0.002915      0.028808     -0.029094
      1.13407      5.98427     15.45098        -0.181655     -0.007891      0.113092
      7.59582      5.11662     17.99930         0.570354      0.384641     -0.137987
      4.92412      5.86560     18.94558        -0.064880     -0.020440     -0.790195
      3.72971      6.38222     16.83197        -0.059467     -0.506335     -1.233357
 -----------------------------------------------------------------------------------
    total drift:                                0.053141      0.015707      0.063922


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -845.5202309267 eV

  energy  without entropy=     -845.5575420551  energy(sigma->0) =     -845.53266797
 


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




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



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   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.985   0.501   2.117
    4        0.627   0.982   0.503   2.113
    5        0.622   0.992   0.526   2.141
    6        0.619   0.975   0.509   2.103
    7        0.601   0.908   0.455   1.963
    8        0.620   0.983   0.518   2.121
    9        0.619   0.979   0.513   2.111
   10        0.628   0.989   0.509   2.125
   11        0.627   0.983   0.505   2.115
   12        0.620   0.981   0.516   2.117
   13        0.619   0.975   0.508   2.102
   14        0.625   0.992   0.521   2.138
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.949   0.473   2.042
   18        0.629   0.982   0.501   2.112
   19        0.623   0.989   0.520   2.132
   20        0.617   0.981   0.519   2.118
   21        0.636   1.032   0.558   2.227
   22        0.619   0.989   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.615   0.914   0.438   1.966
   25        0.629   0.983   0.500   2.112
   26        0.615   0.966   0.503   2.084
   27        0.617   0.981   0.518   2.116
   28        0.600   0.893   0.434   1.927
   29        0.623   0.954   0.472   2.049
   30        0.617   0.939   0.463   2.018
   31        0.586   0.827   0.383   1.796
   32        1.238   2.974   0.009   4.221
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.227
   35        1.236   2.976   0.006   4.218
   36        1.238   2.973   0.010   4.221
   37        1.234   3.000   0.006   4.239
   38        1.233   2.996   0.005   4.233
   39        1.235   2.992   0.006   4.232
   40        1.235   2.990   0.006   4.230
   41        1.235   2.972   0.005   4.212
   42        1.234   2.991   0.005   4.231
   43        1.236   3.004   0.006   4.246
   44        1.235   2.991   0.006   4.232
   45        1.239   2.970   0.010   4.220
   46        1.230   3.005   0.005   4.240
   47        1.236   2.961   0.006   4.203
   48        1.239   2.973   0.009   4.220
   49        1.232   3.001   0.005   4.238
   50        1.235   2.988   0.006   4.228
   51        1.237   2.990   0.006   4.234
   52        1.238   2.972   0.010   4.220
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.988   0.007   4.236
   56        1.235   2.991   0.006   4.231
   57        1.232   3.002   0.005   4.240
   58        1.234   2.993   0.005   4.231
   59        1.233   2.993   0.005   4.231
   60        1.236   2.989   0.006   4.230
   61        1.233   3.001   0.005   4.240
   62        1.242   2.943   0.006   4.191
   63        1.239   2.972   0.009   4.220
   64        1.235   2.992   0.006   4.232
   65        1.234   2.997   0.006   4.237
   66        1.243   2.990   0.007   4.240
   67        1.238   2.973   0.010   4.221
   68        1.236   2.989   0.006   4.231
   69        1.233   3.001   0.005   4.239
   70        1.242   2.996   0.007   4.245
   71        1.230   3.006   0.005   4.240
   72        1.233   3.022   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.237   2.999   0.006   4.243
   75        1.232   3.004   0.005   4.241
   76        1.242   2.937   0.006   4.185
   77        1.231   3.005   0.005   4.241
   78        1.242   2.968   0.007   4.217
   79        1.239   2.973   0.009   4.221
   80        1.234   3.001   0.006   4.240
   81        1.235   2.994   0.006   4.235
   82        1.229   2.962   0.004   4.195
   83        1.238   2.973   0.010   4.221
   84        1.233   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   2.949   0.005   4.188
   87        1.229   3.010   0.004   4.243
   88        1.238   2.959   0.006   4.203
   89        1.233   2.995   0.005   4.233
   90        1.229   2.980   0.004   4.214
   91        1.231   3.007   0.005   4.244
   92        1.243   2.933   0.006   4.183
   93        1.231   3.007   0.005   4.242
   94        1.232   2.978   0.007   4.217
   95        1.226   2.967   0.004   4.196
   96        1.244   2.976   0.010   4.230
   97        1.244   2.947   0.011   4.202
   98        1.245   2.956   0.011   4.212
   99        1.245   2.966   0.011   4.221
  100        1.240   2.976   0.010   4.226
  101        1.246   2.905   0.009   4.160
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.153
  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        0.151   0.006   0.000   0.158
  115        0.156   0.006   0.000   0.163
  116        0.149   0.005   0.000   0.155
  117        0.123   0.005   0.000   0.129
--------------------------------------------------
tot         108.04  238.97   15.94  362.95
 

 total amount of memory used by VASP MPI-rank0   426133. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12067. 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):     1064.035
                            User time (sec):      864.570
                          System time (sec):      199.465
                         Elapsed time (sec):     1064.540
  
                   Maximum memory used (kb):      944376.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       318297
                          Major page faults:            0
                 Voluntary context switches:        23818