./iterations/neb0_image06_iter26_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  04:09:11
 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  0.089  0.609-  55 1.62  45 1.64  35 1.64  78 1.65
   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  0.350  0.538-  39 1.64  43 1.65  35 1.66  41 1.69
   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  0.322  0.596  0.616-  39 1.61  51 1.62  99 1.62  94 1.68
  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-  51 1.61  57 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 1.57  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  0.809  0.654  0.652-  92 1.63  97 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 1.66  88 1.68  86 1.71
  29  0.964  0.388  0.651-  98 1.63  70 1.63  62 1.67  47 1.67
  30  0.542  0.224  0.652-  95 1.62  78 1.63  96 1.66  76 1.71
  31  0.575  0.518  0.716- 100 1.66  95 1.68  92 1.69 101 1.76  94 2.05
  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  0.553-   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  0.441  0.596-  10 1.61   7 1.64
  40  0.462  0.311  0.184-   6 1.63  18 1.63
  41  0.445  0.377  0.481-  19 1.62   7 1.69
  42  0.219  0.437  0.194-   6 1.63   4 1.63
  43  0.196  0.407  0.514-   5 1.60   7 1.65
  44  0.264  0.072  0.356-   1 1.63   2 1.63
  45  0.151  0.072  0.637- 111 0.98   3 1.64
  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  0.378  0.689  0.564-  14 1.61  10 1.62
  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  0.374  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-  14 1.63  12 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  0.924  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 1.57   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  0.666  0.100  0.651-  17 1.65  30 1.71
  77  0.505  0.188  0.338-  15 1.62   2 1.62
  78  0.395  0.149  0.662-  30 1.63   3 1.65
  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  0.717  0.586-  28 1.66  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  0.659  0.582  0.659-  24 1.63  31 1.69
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.409  0.610  0.678- 117 1.05  10 1.68  31 2.05
  95  0.553  0.354  0.695-  30 1.62  31 1.68
  96  0.541  0.270  0.584- 110 0.99  30 1.66
  97  0.830  0.779  0.699- 112 0.97  24 1.65
  98  0.121  0.366  0.673- 113 0.98  29 1.63
  99  0.166  0.647  0.626- 114 0.97  10 1.62
 100  0.691  0.483  0.766- 115 0.97  31 1.66
 101  0.474  0.604  0.767- 116 1.02  31 1.76
 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  0.614  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  0.779  0.527  0.768- 100 0.97
 116  0.505  0.603  0.808- 101 1.02
 117  0.384  0.652  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
     0.303341570  0.088528910  0.608840480
     0.096921040  0.397404880  0.149745330
     0.089916880  0.381858980  0.462636230
     0.347960300  0.370746880  0.228698520
     0.343933080  0.349963230  0.538201660
     0.125347140  0.631085870  0.382042970
     0.376103820  0.624155860  0.306731090
     0.322407410  0.595650510  0.616175050
     0.110007700  0.895919560  0.146652340
     0.084778990  0.875891090  0.463632970
     0.356111730  0.871650610  0.228563860
     0.342834960  0.839356730  0.539102370
     0.621287120  0.173096820  0.386798770
     0.865957960  0.098809740  0.308270210
     0.812656160  0.121936080  0.616931460
     0.593157620  0.368907190  0.148607390
     0.596510680  0.424586610  0.461054590
     0.843393330  0.347455170  0.229556220
     0.835082360  0.353359040  0.536133430
     0.628665820  0.678722650  0.385214770
     0.872355410  0.604526520  0.305144270
     0.809415280  0.654418200  0.652053700
     0.600464210  0.869432800  0.147669780
     0.586530870  0.924778820  0.463295060
     0.853490920  0.850206790  0.226504610
     0.837929180  0.855856700  0.545066180
     0.964475510  0.387566970  0.650848890
     0.542199920  0.223661770  0.652059870
     0.575224410  0.517623380  0.715746420
     0.067963660  0.017118220  0.103422470
     0.077878230  0.030636940  0.438558770
     0.297849850  0.242658180  0.268484810
     0.302665190  0.188216400  0.552526390
     0.150793550  0.270577460  0.107671660
     0.152563290  0.278471070  0.415059810
     0.414549870  0.491477590  0.267962230
     0.357562880  0.441352370  0.596497120
     0.461561620  0.310824300  0.184162140
     0.444820840  0.376834910  0.480731430
     0.219094880  0.437408230  0.194477140
     0.195791860  0.406999790  0.513998290
     0.263719420  0.072158670  0.356370560
     0.150802990  0.071893640  0.637301330
     0.010392970  0.146599630  0.336202620
     0.896479730  0.230761780  0.658272200
     0.047168040  0.522236800  0.109785680
     0.067279450  0.528992750  0.431343270
     0.304702730  0.744057370  0.268308350
     0.377608210  0.689040600  0.563718330
     0.162181720  0.764518770  0.106730200
     0.140424710  0.780191060  0.412201340
     0.418134260  0.994148900  0.268375910
     0.374373760  0.943761450  0.591534390
     0.472979340  0.811304180  0.185669740
     0.436220550  0.872142610  0.483714140
     0.229900540  0.936883940  0.192247800
     0.184024790  0.864816000  0.519598490
     0.273463250  0.579271410  0.358498040
     0.025109600  0.644209200  0.327061960
     0.923952750  0.539994500  0.678774060
     0.554352810  0.989716900  0.104591160
     0.571930130  0.082164120  0.441577700
     0.813818180  0.196820070  0.256566700
     0.783687500  0.200371940  0.555967390
     0.646879780  0.238729830  0.108354280
     0.655196980  0.326596900  0.410288960
     0.875465000  0.446794050  0.283635980
     0.919828500  0.428874080  0.585987760
     0.971504110  0.331227680  0.185972760
     0.942843530  0.328401110  0.487203130
     0.712653070  0.407217350  0.194626860
     0.702942990  0.436376590  0.514420590
     0.755190000  0.099409530  0.359906590
     0.666223580  0.100016740  0.651306910
     0.504645980  0.187864810  0.338000330
     0.394523180  0.148520420  0.662463670
     0.550585220  0.490909950  0.105798450
     0.584254040  0.580934560  0.438147600
     0.822542890  0.697598710  0.251507750
     0.832753900  0.717366420  0.586196760
     0.650995670  0.737777510  0.107590430
     0.644828700  0.832632490  0.411010140
     0.885953380  0.946521790  0.281652410
     0.886156930  0.978574500  0.593549570
     0.981491860  0.836529810  0.182945380
     0.933039520  0.830509240  0.486086910
     0.723159970  0.911446640  0.191712540
     0.690250500  0.907399950  0.519157050
     0.772605710  0.623934630  0.359856240
     0.659279970  0.581538180  0.658732770
     0.516571310  0.683355240  0.334295690
     0.408561390  0.609833460  0.678161940
     0.553157330  0.354014340  0.694927010
     0.541358750  0.269851700  0.583775810
     0.829960680  0.779448410  0.698735730
     0.121112800  0.365968320  0.672894720
     0.165630150  0.646830330  0.626377080
     0.690504000  0.483270400  0.765799860
     0.473863640  0.604219470  0.766554110
     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
     0.614343480  0.228268730  0.560347800
     0.080944460  0.014757310  0.618935620
     0.768407690  0.857510920  0.695018500
     0.148375040  0.269220740  0.674502110
     0.115792640  0.614132510  0.659768040
     0.779330550  0.526992610  0.767823890
     0.504589960  0.603268250  0.808089070
     0.384199310  0.651819710  0.718369740

  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
   0.30334157  0.08852891  0.60884048
   0.09692104  0.39740488  0.14974533
   0.08991688  0.38185898  0.46263623
   0.34796030  0.37074688  0.22869852
   0.34393308  0.34996323  0.53820166
   0.12534714  0.63108587  0.38204297
   0.37610382  0.62415586  0.30673109
   0.32240741  0.59565051  0.61617505
   0.11000770  0.89591956  0.14665234
   0.08477899  0.87589109  0.46363297
   0.35611173  0.87165061  0.22856386
   0.34283496  0.83935673  0.53910237
   0.62128712  0.17309682  0.38679877
   0.86595796  0.09880974  0.30827021
   0.81265616  0.12193608  0.61693146
   0.59315762  0.36890719  0.14860739
   0.59651068  0.42458661  0.46105459
   0.84339333  0.34745517  0.22955622
   0.83508236  0.35335904  0.53613343
   0.62866582  0.67872265  0.38521477
   0.87235541  0.60452652  0.30514427
   0.80941528  0.65441820  0.65205370
   0.60046421  0.86943280  0.14766978
   0.58653087  0.92477882  0.46329506
   0.85349092  0.85020679  0.22650461
   0.83792918  0.85585670  0.54506618
   0.96447551  0.38756697  0.65084889
   0.54219992  0.22366177  0.65205987
   0.57522441  0.51762338  0.71574642
   0.06796366  0.01711822  0.10342247
   0.07787823  0.03063694  0.43855877
   0.29784985  0.24265818  0.26848481
   0.30266519  0.18821640  0.55252639
   0.15079355  0.27057746  0.10767166
   0.15256329  0.27847107  0.41505981
   0.41454987  0.49147759  0.26796223
   0.35756288  0.44135237  0.59649712
   0.46156162  0.31082430  0.18416214
   0.44482084  0.37683491  0.48073143
   0.21909488  0.43740823  0.19447714
   0.19579186  0.40699979  0.51399829
   0.26371942  0.07215867  0.35637056
   0.15080299  0.07189364  0.63730133
   0.01039297  0.14659963  0.33620262
   0.89647973  0.23076178  0.65827220
   0.04716804  0.52223680  0.10978568
   0.06727945  0.52899275  0.43134327
   0.30470273  0.74405737  0.26830835
   0.37760821  0.68904060  0.56371833
   0.16218172  0.76451877  0.10673020
   0.14042471  0.78019106  0.41220134
   0.41813426  0.99414890  0.26837591
   0.37437376  0.94376145  0.59153439
   0.47297934  0.81130418  0.18566974
   0.43622055  0.87214261  0.48371414
   0.22990054  0.93688394  0.19224780
   0.18402479  0.86481600  0.51959849
   0.27346325  0.57927141  0.35849804
   0.02510960  0.64420920  0.32706196
   0.92395275  0.53999450  0.67877406
   0.55435281  0.98971690  0.10459116
   0.57193013  0.08216412  0.44157770
   0.81381818  0.19682007  0.25656670
   0.78368750  0.20037194  0.55596739
   0.64687978  0.23872983  0.10835428
   0.65519698  0.32659690  0.41028896
   0.87546500  0.44679405  0.28363598
   0.91982850  0.42887408  0.58598776
   0.97150411  0.33122768  0.18597276
   0.94284353  0.32840111  0.48720313
   0.71265307  0.40721735  0.19462686
   0.70294299  0.43637659  0.51442059
   0.75519000  0.09940953  0.35990659
   0.66622358  0.10001674  0.65130691
   0.50464598  0.18786481  0.33800033
   0.39452318  0.14852042  0.66246367
   0.55058522  0.49090995  0.10579845
   0.58425404  0.58093456  0.43814760
   0.82254289  0.69759871  0.25150775
   0.83275390  0.71736642  0.58619676
   0.65099567  0.73777751  0.10759043
   0.64482870  0.83263249  0.41101014
   0.88595338  0.94652179  0.28165241
   0.88615693  0.97857450  0.59354957
   0.98149186  0.83652981  0.18294538
   0.93303952  0.83050924  0.48608691
   0.72315997  0.91144664  0.19171254
   0.69025050  0.90739995  0.51915705
   0.77260571  0.62393463  0.35985624
   0.65927997  0.58153818  0.65873277
   0.51657131  0.68335524  0.33429569
   0.40856139  0.60983346  0.67816194
   0.55315733  0.35401434  0.69492701
   0.54135875  0.26985170  0.58377581
   0.82996068  0.77944841  0.69873573
   0.12111280  0.36596832  0.67289472
   0.16563015  0.64683033  0.62637708
   0.69050400  0.48327040  0.76579986
   0.47386364  0.60421947  0.76655411
   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
   0.61434348  0.22826873  0.56034780
   0.08094446  0.01475731  0.61893562
   0.76840769  0.85751092  0.69501850
   0.14837504  0.26922074  0.67450211
   0.11579264  0.61413251  0.65976804
   0.77933055  0.52699261  0.76782389
   0.50458996  0.60326825  0.80808907
   0.38419931  0.65181971  0.71836974
 
 position of ions in cartesian coordinates  (Angst):
   1.21357544  1.26638557  9.04507208
   3.60745426  1.20693109  7.19746544
   2.95585733  0.86265403 14.26371994
   0.94442963  3.87244032  3.50818567
   0.87617885  3.72095610 10.83849355
   3.39063651  3.61267624  5.35787574
   3.35139399  3.41015370 12.60881627
   1.22142264  6.14950266  8.95038045
   3.66487598  6.08197443  7.18599782
   3.14164097  5.80420918 14.43555190
   1.07195023  8.73012689  3.43572409
   0.82611361  8.53496307 10.86184486
   3.47006665  8.49364247  5.35472097
   3.34069356  8.17896057 12.62991781
   6.05402051  1.68671081  9.06179781
   8.43817147  0.96283373  7.22205583
   7.91878167  1.18818418 14.45327283
   5.77991766  3.59474971  3.48152638
   5.81259095  4.13730780 10.80143940
   8.21829449  3.38571436  5.37796966
   8.13730974  3.44324356 12.56036244
   6.12592092  6.61369069  9.02468836
   8.50051027  5.89069986  7.14882231
   7.88720150  6.37686035 15.27610543
   5.85111541  8.47203142  3.45956035
   5.71534449  9.01134075 10.85392841
   8.31668864  8.28468703  5.30647752
   8.16505007  8.33974156 12.76963604
   9.39815800  3.77657658 15.24787952
   5.28336952  2.17943186 15.27624998
   5.60517072  5.04388785 16.76827809
   0.66225965  0.16680541  2.42294853
   0.75887039  0.29853615 10.27441452
   2.90234425  2.36453896  6.28997621
   2.94926646  1.83404083 12.94441146
   1.46938061  2.63659336  2.52249720
   1.48662552  2.71351122  9.72388841
   4.03950659  4.78911491  6.27773338
   3.48420712  4.30067873 13.97454365
   4.49760412  3.02877144  4.31449168
   4.33447661  3.67199995 11.26242211
   2.13493062  4.26224576  4.55614820
   1.90785854  3.96593619 12.04178746
   2.56976642  0.70313717  8.34893544
   1.46947259  0.70055463 14.93049162
   0.10127243  1.42851371  7.87644740
   8.73558536  2.24861663 15.42179045
   0.45962048  5.08884249  2.57202378
   0.65559249  5.15467463 10.10537210
   2.96912091  7.25033311  6.28584217
   3.67953523  6.71423210 13.20661265
   1.58035058  7.44971554  2.50044097
   1.36834331  7.60243135  9.65692109
   4.07443403  9.68730501  6.28742494
   3.64801772  9.19631357 13.85827840
   4.60886204  7.90560755  4.34981125
   4.25067263  8.49843668 11.33230008
   2.24022443  9.12929691  4.50391994
   1.79319644  8.42704385 12.17298715
   2.66471342  5.64460599  8.39877736
   0.24467598  6.27738059  7.66230294
   9.00329126  5.26187921 15.90210147
   5.40179117  9.64411818  2.45032823
   5.57307020  0.80063348 10.34514105
   7.93010477  1.91787774  6.01076255
   7.63650178  1.95248830 13.02502610
   6.30340358  2.32625986  2.53848940
   6.38444904  3.18246470  9.61211846
   8.53081111  4.35370420  6.64493298
   8.96310325  4.17908628 13.72833373
   9.46664693  3.22758851  4.35691031
   9.18736907  3.20004550 11.41403902
   6.94431956  3.96805617  4.55965580
   6.84970144  4.25219313 12.05168097
   7.35881302  0.96867827  8.43177642
   6.49189576  0.97459512 15.25860987
   4.91743192  1.83061483  7.91856357
   3.84436011  1.44723050 15.51998687
   5.36507857  4.78358364  2.47861223
   5.69315833  5.66081225 10.26478177
   8.01512113  6.79762506  5.89224308
   8.11462048  6.99024795 13.73323011
   6.34351013  7.18914015  2.52059417
   6.28341720  8.11343742  9.62901404
   8.63301324  9.22321121  6.59846253
   8.63499670  9.53554307 13.90548939
   9.56397076  8.15141416  4.28598582
   9.09183566  8.09274780 11.38788858
   7.04670216  8.88142772  4.49138004
   6.72602175  8.84199548 12.16264524
   7.52851727  6.07981869  8.43059684
   6.42423500  5.66669412 15.43258054
   5.03363615  6.65883213  7.83177245
   3.98115292  5.94241238 15.88776092
   5.39014203  3.44962901 16.28052761
   5.27517289  2.62952132 13.67651287
   8.08740245  7.59519473 16.36975709
   1.18016188  3.56611242 15.76436217
   1.61395318  6.30292172 14.67456179
   6.72849194  4.70914142 17.94091406
   4.61747894  5.88770787 17.95858439
   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
   5.98635946  2.22432355 13.12764895
   0.78874872  0.14379995 14.50022565
   7.48761042  8.35586081 16.28267101
   1.44581387  2.62337304 15.80201959
   1.12832054  5.98430370 15.45683452
   7.59404626  5.13518463 17.98833239
   4.91688604  5.87843887 18.93165214
   3.74376102  6.35153984 16.82973639
 


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


 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   426139. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12073. 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         1346
 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) : 0.4234095E+04  (-0.2385391E+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  =     46042.60331703
  -Hartree energ DENC   =    -76161.50765315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77939847
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00751632
  eigenvalues    EBANDS =     -1919.84762319
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4234.09487187 eV

  energy without entropy =     4234.08735555  energy(sigma->0) =     4234.09236643


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




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



 eigenvalue-minimisations  :  3366
 total energy-change (2. order) :-0.4658513E+04  (-0.4560745E+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  =     46042.60331703
  -Hartree energ DENC   =    -76161.50765315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77939847
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02139867
  eigenvalues    EBANDS =     -6578.37441623
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -424.41803882 eV

  energy without entropy =     -424.43943749  energy(sigma->0) =     -424.42517171


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5171258E+03  (-0.5148276E+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  =     46042.60331703
  -Hartree energ DENC   =    -76161.50765315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77939847
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01473031
  eigenvalues    EBANDS =     -7095.49350546
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -941.54379640 eV

  energy without entropy =     -941.55852671  energy(sigma->0) =     -941.54870650


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1243289E+02  (-0.1238742E+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  =     46042.60331703
  -Hartree energ DENC   =    -76161.50765315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77939847
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01480212
  eigenvalues    EBANDS =     -7107.92646845
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.97668758 eV

  energy without entropy =     -953.99148970  energy(sigma->0) =     -953.98162162


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.4042753E+00  (-0.4037176E+00)
 number of electron     560.0000361 magnetization 
 augmentation part       51.8696564 magnetization 

 Broyden mixing:
  rms(total) = 0.80904E+01    rms(broyden)= 0.80848E+01
  rms(prec ) = 0.84029E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46042.60331703
  -Hartree energ DENC   =    -76161.50765315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77939847
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01473737
  eigenvalues    EBANDS =     -7108.33067895
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.38096283 eV

  energy without entropy =     -954.39570021  energy(sigma->0) =     -954.38587529


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1077953E+03  (-0.4697791E+02)
 number of electron     560.0000305 magnetization 
 augmentation part       42.2294307 magnetization 

 Broyden mixing:
  rms(total) = 0.37407E+01    rms(broyden)= 0.37384E+01
  rms(prec ) = 0.37737E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1316
  1.1316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46042.60331703
  -Hartree energ DENC   =    -77476.38215485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.42517178
  PAW double counting   =     45727.26760505   -45330.55562467
  entropy T*S    EENTRO =         0.01160085
  eigenvalues    EBANDS =     -5745.67272934
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.58564317 eV

  energy without entropy =     -846.59724402  energy(sigma->0) =     -846.58951012


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4456056E+00  (-0.1461283E+01)
 number of electron     560.0000303 magnetization 
 augmentation part       41.5504303 magnetization 

 Broyden mixing:
  rms(total) = 0.14542E+01    rms(broyden)= 0.14540E+01
  rms(prec ) = 0.14828E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2736
  1.2736  1.2736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46042.60331703
  -Hartree energ DENC   =    -77691.63365799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.38674207
  PAW double counting   =     65094.51425039   -64697.45154070
  entropy T*S    EENTRO =         0.01159883
  eigenvalues    EBANDS =     -5541.28791824
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.14003761 eV

  energy without entropy =     -846.15163644  energy(sigma->0) =     -846.14390389


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3547693E+00  (-0.9632433E-01)
 number of electron     560.0000304 magnetization 
 augmentation part       41.7627912 magnetization 

 Broyden mixing:
  rms(total) = 0.59903E+00    rms(broyden)= 0.59901E+00
  rms(prec ) = 0.61714E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5559
  1.0831  1.0831  2.5015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46042.60331703
  -Hartree energ DENC   =    -77796.90151611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.26919389
  PAW double counting   =     74869.95950882   -74472.94403157
  entropy T*S    EENTRO =         0.01160075
  eigenvalues    EBANDS =     -5439.50051210
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.78526829 eV

  energy without entropy =     -845.79686904  energy(sigma->0) =     -845.78913521


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.7467909E-01  (-0.4278704E-01)
 number of electron     560.0000303 magnetization 
 augmentation part       41.6882188 magnetization 

 Broyden mixing:
  rms(total) = 0.86812E-01    rms(broyden)= 0.86769E-01
  rms(prec ) = 0.10012E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4913
  2.5153  1.0339  1.0339  1.3821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46042.60331703
  -Hartree energ DENC   =    -77933.56353748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.18763358
  PAW double counting   =     82704.80103518   -82308.34097915
  entropy T*S    EENTRO =         0.01160217
  eigenvalues    EBANDS =     -5308.12683152
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.71058920 eV

  energy without entropy =     -845.72219137  energy(sigma->0) =     -845.71445659


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.6040673E-02  (-0.6954237E-02)
 number of electron     560.0000303 magnetization 
 augmentation part       41.6465418 magnetization 

 Broyden mixing:
  rms(total) = 0.57441E-01    rms(broyden)= 0.57410E-01
  rms(prec ) = 0.68823E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3951
  2.5596  1.6521  1.0170  1.0170  0.7298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46042.60331703
  -Hartree energ DENC   =    -77961.56843076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.73909194
  PAW double counting   =     82263.83396383   -81867.33691306
  entropy T*S    EENTRO =         0.01160151
  eigenvalues    EBANDS =     -5280.70435000
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.70454853 eV

  energy without entropy =     -845.71615004  energy(sigma->0) =     -845.70841570


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.6956771E-02  (-0.7358669E-03)
 number of electron     560.0000303 magnetization 
 augmentation part       41.6597643 magnetization 

 Broyden mixing:
  rms(total) = 0.31588E-01    rms(broyden)= 0.31583E-01
  rms(prec ) = 0.43980E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4792
  2.4959  2.2735  1.0316  1.0316  1.0214  1.0214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46042.60331703
  -Hartree energ DENC   =    -77977.44890029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.88230146
  PAW double counting   =     82057.25359666   -81660.66673186
  entropy T*S    EENTRO =         0.01160476
  eigenvalues    EBANDS =     -5265.04995052
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.69759176 eV

  energy without entropy =     -845.70919652  energy(sigma->0) =     -845.70146001


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.6556408E-02  (-0.7269649E-03)
 number of electron     560.0000303 magnetization 
 augmentation part       41.6592173 magnetization 

 Broyden mixing:
  rms(total) = 0.12654E-01    rms(broyden)= 0.12641E-01
  rms(prec ) = 0.24489E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5137
  2.9714  2.5059  1.1571  1.1571  0.9309  0.9367  0.9367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46042.60331703
  -Hartree energ DENC   =    -78000.72475237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.04596340
  PAW double counting   =     81728.98195338   -81332.32589395
  entropy T*S    EENTRO =         0.01161862
  eigenvalues    EBANDS =     -5242.00041244
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.69103535 eV

  energy without entropy =     -845.70265396  energy(sigma->0) =     -845.69490822


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.6503301E-03  (-0.5309686E-03)
 number of electron     560.0000303 magnetization 
 augmentation part       41.6649722 magnetization 

 Broyden mixing:
  rms(total) = 0.14832E-01    rms(broyden)= 0.14824E-01
  rms(prec ) = 0.20087E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5230
  3.1752  2.5376  1.1547  1.1547  1.2179  1.1358  0.9039  0.9039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46042.60331703
  -Hartree energ DENC   =    -78019.79954748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.13928790
  PAW double counting   =     81638.00293613   -81241.29388714
  entropy T*S    EENTRO =         0.01164110
  eigenvalues    EBANDS =     -5223.07130355
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.69038502 eV

  energy without entropy =     -845.70202611  energy(sigma->0) =     -845.69426538


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.3577812E-02  (-0.3920625E-03)
 number of electron     560.0000303 magnetization 
 augmentation part       41.6627328 magnetization 

 Broyden mixing:
  rms(total) = 0.10229E-01    rms(broyden)= 0.10217E-01
  rms(prec ) = 0.13509E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6179
  3.5654  2.4237  2.2173  1.1718  1.1718  1.0645  0.9266  1.0099  1.0099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46042.60331703
  -Hartree energ DENC   =    -78031.75415910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.17801204
  PAW double counting   =     81694.30904518   -81297.60366952
  entropy T*S    EENTRO =         0.01165253
  eigenvalues    EBANDS =     -5211.15533199
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.69396283 eV

  energy without entropy =     -845.70561537  energy(sigma->0) =     -845.69784701


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.4928892E-02  (-0.1456062E-03)
 number of electron     560.0000303 magnetization 
 augmentation part       41.6609299 magnetization 

 Broyden mixing:
  rms(total) = 0.40732E-02    rms(broyden)= 0.40655E-02
  rms(prec ) = 0.59448E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7669
  5.1969  2.7834  2.4590  1.0881  1.0881  1.1132  1.1132  0.9115  0.9578  0.9578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46042.60331703
  -Hartree energ DENC   =    -78042.78637858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.21434567
  PAW double counting   =     81786.98646470   -81390.28757383
  entropy T*S    EENTRO =         0.01167676
  eigenvalues    EBANDS =     -5200.15791447
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.69889172 eV

  energy without entropy =     -845.71056849  energy(sigma->0) =     -845.70278398


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.2652423E-02  (-0.4871371E-04)
 number of electron     560.0000303 magnetization 
 augmentation part       41.6592883 magnetization 

 Broyden mixing:
  rms(total) = 0.36567E-02    rms(broyden)= 0.36550E-02
  rms(prec ) = 0.43144E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7672
  5.7339  2.7729  2.4763  1.0664  1.0664  1.2764  1.0689  1.0689  1.0770  0.9160
  0.9160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46042.60331703
  -Hartree energ DENC   =    -78048.20188299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.22094103
  PAW double counting   =     81799.73773766   -81403.04341542
  entropy T*S    EENTRO =         0.01168717
  eigenvalues    EBANDS =     -5194.74709962
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.70154415 eV

  energy without entropy =     -845.71323132  energy(sigma->0) =     -845.70543987


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.1204856E-02  (-0.2403404E-04)
 number of electron     560.0000303 magnetization 
 augmentation part       41.6598634 magnetization 

 Broyden mixing:
  rms(total) = 0.25519E-02    rms(broyden)= 0.25502E-02
  rms(prec ) = 0.30180E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7161
  5.8988  2.7379  2.4428  1.4659  1.0115  1.0115  1.0784  1.0784  0.8899  0.9722
  1.0030  1.0030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46042.60331703
  -Hartree energ DENC   =    -78049.15203722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.21550112
  PAW double counting   =     81788.50876134   -81391.81375472
  entropy T*S    EENTRO =         0.01168732
  eigenvalues    EBANDS =     -5193.79339486
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.70274900 eV

  energy without entropy =     -845.71443632  energy(sigma->0) =     -845.70664477


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




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



 eigenvalue-minimisations  :  2454
 total energy-change (2. order) :-0.8417423E-03  (-0.2843501E-05)
 number of electron     560.0000303 magnetization 
 augmentation part       41.6600641 magnetization 

 Broyden mixing:
  rms(total) = 0.11442E-02    rms(broyden)= 0.11439E-02
  rms(prec ) = 0.15724E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9034
  7.3202  3.2330  2.5628  2.4046  0.9902  0.9902  1.1542  1.1542  1.0375  1.0375
  0.9852  0.9852  0.8892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46042.60331703
  -Hartree energ DENC   =    -78049.52138263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.21123129
  PAW double counting   =     81777.05511128   -81380.36024380
  entropy T*S    EENTRO =         0.01168711
  eigenvalues    EBANDS =     -5193.42048203
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.70359074 eV

  energy without entropy =     -845.71527786  energy(sigma->0) =     -845.70748645


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




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



 eigenvalue-minimisations  :  2733
 total energy-change (2. order) :-0.7184502E-03  (-0.4616124E-05)
 number of electron     560.0000303 magnetization 
 augmentation part       41.6601663 magnetization 

 Broyden mixing:
  rms(total) = 0.66778E-03    rms(broyden)= 0.66691E-03
  rms(prec ) = 0.82030E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9215
  7.6507  3.5047  2.6317  2.4613  0.9906  0.9906  1.2490  1.2490  1.0544  1.0544
  1.1490  1.0884  0.9135  0.9135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46042.60331703
  -Hartree energ DENC   =    -78050.10263158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.20823240
  PAW double counting   =     81775.75898506   -81379.06545371
  entropy T*S    EENTRO =         0.01168793
  eigenvalues    EBANDS =     -5192.83561731
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.70430919 eV

  energy without entropy =     -845.71599712  energy(sigma->0) =     -845.70820517


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




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



 eigenvalue-minimisations  :  2499
 total energy-change (2. order) :-0.1566190E-03  (-0.2743828E-05)
 number of electron     560.0000303 magnetization 
 augmentation part       41.6599464 magnetization 

 Broyden mixing:
  rms(total) = 0.59040E-03    rms(broyden)= 0.58943E-03
  rms(prec ) = 0.65447E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8534
  7.7577  3.5750  2.7099  2.4690  0.9849  0.9849  1.2227  1.2227  1.3178  0.9971
  0.9971  1.0205  1.0205  0.8928  0.6279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46042.60331703
  -Hartree energ DENC   =    -78050.12240966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.21025391
  PAW double counting   =     81775.60966759   -81378.91596935
  entropy T*S    EENTRO =         0.01168827
  eigenvalues    EBANDS =     -5192.81818459
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.70446581 eV

  energy without entropy =     -845.71615408  energy(sigma->0) =     -845.70836190


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




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



 eigenvalue-minimisations  :  2031
 total energy-change (2. order) :-0.2613579E-04  (-0.3637258E-06)
 number of electron     560.0000303 magnetization 
 augmentation part       41.6600341 magnetization 

 Broyden mixing:
  rms(total) = 0.59388E-03    rms(broyden)= 0.59386E-03
  rms(prec ) = 0.64126E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7753
  7.7140  3.5650  2.7051  2.4573  1.4109  0.9857  0.9857  1.2353  1.2353  0.9907
  0.9907  1.0155  1.0155  0.8969  0.6007  0.6007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46042.60331703
  -Hartree energ DENC   =    -78050.10560898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.20974936
  PAW double counting   =     81775.26767558   -81378.57342990
  entropy T*S    EENTRO =         0.01168818
  eigenvalues    EBANDS =     -5192.83505420
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.70449195 eV

  energy without entropy =     -845.71618013  energy(sigma->0) =     -845.70838801


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




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



 eigenvalue-minimisations  :  1950
 total energy-change (2. order) :-0.1221353E-04  (-0.6600739E-07)
 number of electron     560.0000303 magnetization 
 augmentation part       41.6600470 magnetization 

 Broyden mixing:
  rms(total) = 0.45633E-03    rms(broyden)= 0.45631E-03
  rms(prec ) = 0.49970E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9249
  7.9259  4.5569  2.9212  2.5586  2.2422  1.0733  1.0733  1.0091  1.0091  1.2326
  1.1487  1.1487  1.0596  1.0596  0.9102  0.8971  0.8971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46042.60331703
  -Hartree energ DENC   =    -78050.08860756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.21003783
  PAW double counting   =     81775.86581178   -81379.17143019
  entropy T*S    EENTRO =         0.01168813
  eigenvalues    EBANDS =     -5192.85249218
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.70450416 eV

  energy without entropy =     -845.71619229  energy(sigma->0) =     -845.70840020


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




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



 eigenvalue-minimisations  :  1941
 total energy-change (2. order) :-0.3773932E-04  (-0.4239931E-06)
 number of electron     560.0000303 magnetization 
 augmentation part       41.6600174 magnetization 

 Broyden mixing:
  rms(total) = 0.19447E-03    rms(broyden)= 0.19415E-03
  rms(prec ) = 0.21012E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8613
  8.0191  4.5521  2.8777  2.5011  2.2678  1.4002  0.9992  0.9992  0.9805  0.9805
  1.1245  1.1245  1.0250  1.0250  0.9298  0.9298  0.9317  0.8361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46042.60331703
  -Hartree energ DENC   =    -78050.06726143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.21074637
  PAW double counting   =     81776.16591086   -81379.47100227
  entropy T*S    EENTRO =         0.01168792
  eigenvalues    EBANDS =     -5192.87511137
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.70454190 eV

  energy without entropy =     -845.71622983  energy(sigma->0) =     -845.70843788


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




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



 eigenvalue-minimisations  :  2031
 total energy-change (2. order) :-0.1102853E-05  (-0.1113067E-06)
 number of electron     560.0000303 magnetization 
 augmentation part       41.6600174 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46042.60331703
  -Hartree energ DENC   =    -78050.06891583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.21040294
  PAW double counting   =     81776.32233247   -81379.62735348
  entropy T*S    EENTRO =         0.01168793
  eigenvalues    EBANDS =     -5192.87318505
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.70454300 eV

  energy without entropy =     -845.71623093  energy(sigma->0) =     -845.70843898


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




 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 -90.1551       2 -90.2107       3 -89.9613       4 -89.9917       5 -89.8970
       6 -90.1973       7 -90.2619       8 -90.0586       9 -90.1619      10 -90.0504
      11 -89.9708      12 -90.2428      13 -90.1873      14 -90.1063      15 -90.2953
      16 -90.1908      17 -90.8787      18 -90.0057      19 -90.1643      20 -90.1672
      21 -90.1978      22 -90.0966      23 -90.0929      24 -90.3598      25 -89.9897
      26 -90.3740      27 -90.1655      28 -90.9916      29 -90.5254      30 -90.3676
      31 -90.3533      32 -75.5107      33 -76.1291      34 -76.0944      35 -75.7603
      36 -76.5254      37 -75.9349      38 -76.0913      39 -75.8482      40 -76.0694
      41 -75.9839      42 -76.0757      43 -75.4904      44 -76.0709      45 -76.0473
      46 -76.0792      47 -76.4159      48 -75.5367      49 -75.8385      50 -76.0520
      51 -76.0967      52 -76.5087      53 -76.0591      54 -76.1045      55 -75.9799
      56 -76.0608      57 -76.1350      58 -76.0592      59 -76.1586      60 -76.0107
      61 -75.9764      62 -76.1933      63 -75.5411      64 -76.3094      65 -76.0798
      66 -76.6299      67 -76.5721      68 -76.2372      69 -76.0580      70 -76.3242
      71 -76.0788      72 -76.1291      73 -76.0604      74 -76.3076      75 -76.1422
      76 -76.3473      77 -76.1679      78 -75.9580      79 -75.5669      80 -75.9332
      81 -76.0436      82 -76.2134      83 -76.5692      84 -76.0654      85 -76.0997
      86 -76.6644      87 -76.0606      88 -76.3118      89 -76.0467      90 -76.2357
      91 -76.0611      92 -75.7229      93 -76.0809      94 -76.4976      95 -75.8270
      96 -76.1289      97 -75.9292      98 -76.1318      99 -75.9066     100 -75.1438
     101 -76.0247     102 -38.9989     103 -40.7522     104 -39.0384     105 -40.7281
     106 -39.0109     107 -40.7879     108 -39.0447     109 -40.7884     110 -40.0796
     111 -40.0347     112 -40.2175     113 -39.9888     114 -39.9804     115 -39.6473
     116 -39.6484     117 -39.4091
 
 
 
 E-fermi :  -1.6482     XC(G=0):  -6.1337     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0942      2.00000
      2     -21.7390      2.00000
      3     -21.5986      2.00000
      4     -21.5240      2.00000
      5     -21.4159      2.00000
      6     -21.4115      2.00000
      7     -21.4020      2.00000
      8     -21.3765      2.00000
      9     -21.3580      2.00000
     10     -21.3526      2.00000
     11     -21.3418      2.00000
     12     -21.2531      2.00000
     13     -21.1724      2.00000
     14     -21.1691      2.00000
     15     -21.0162      2.00000
     16     -20.9111      2.00000
     17     -20.8857      2.00000
     18     -20.8745      2.00000
     19     -20.8568      2.00000
     20     -20.8524      2.00000
     21     -20.8196      2.00000
     22     -20.8174      2.00000
     23     -20.7645      2.00000
     24     -20.6673      2.00000
     25     -20.5094      2.00000
     26     -20.4220      2.00000
     27     -20.3990      2.00000
     28     -20.3756      2.00000
     29     -20.3723      2.00000
     30     -20.3599      2.00000
     31     -20.3468      2.00000
     32     -20.3086      2.00000
     33     -20.1790      2.00000
     34     -20.1475      2.00000
     35     -20.1415      2.00000
     36     -20.0965      2.00000
     37     -20.0611      2.00000
     38     -20.0452      2.00000
     39     -19.9924      2.00000
     40     -19.9609      2.00000
     41     -19.9148      2.00000
     42     -19.8854      2.00000
     43     -19.8622      2.00000
     44     -19.8324      2.00000
     45     -19.8245      2.00000
     46     -19.8153      2.00000
     47     -19.7963      2.00000
     48     -19.7849      2.00000
     49     -19.7771      2.00000
     50     -19.7733      2.00000
     51     -19.7628      2.00000
     52     -19.7562      2.00000
     53     -19.7329      2.00000
     54     -19.7270      2.00000
     55     -19.7244      2.00000
     56     -19.7204      2.00000
     57     -19.7031      2.00000
     58     -19.7007      2.00000
     59     -19.6855      2.00000
     60     -19.6738      2.00000
     61     -19.6629      2.00000
     62     -19.6551      2.00000
     63     -19.6402      2.00000
     64     -19.6311      2.00000
     65     -19.6111      2.00000
     66     -19.5684      2.00000
     67     -19.5445      2.00000
     68     -19.3837      2.00000
     69     -19.2824      2.00000
     70     -19.1187      2.00000
     71     -11.5769      2.00000
     72     -11.1324      2.00000
     73     -10.9231      2.00000
     74     -10.8435      2.00000
     75     -10.8006      2.00000
     76     -10.7612      2.00000
     77     -10.7513      2.00000
     78     -10.7063      2.00000
     79     -10.5942      2.00000
     80     -10.5787      2.00000
     81     -10.3092      2.00000
     82     -10.0375      2.00000
     83     -10.0164      2.00000
     84     -10.0022      2.00000
     85      -9.8416      2.00000
     86      -9.7750      2.00000
     87      -9.7375      2.00000
     88      -9.7047      2.00000
     89      -9.6704      2.00000
     90      -9.6377      2.00000
     91      -9.4829      2.00000
     92      -9.3742      2.00000
     93      -9.0310      2.00000
     94      -8.9736      2.00000
     95      -8.9479      2.00000
     96      -8.8640      2.00000
     97      -8.8342      2.00000
     98      -8.7884      2.00000
     99      -8.7176      2.00000
    100      -8.6252      2.00000
    101      -8.6158      2.00000
    102      -8.5701      2.00000
    103      -8.4667      2.00000
    104      -8.2394      2.00000
    105      -8.1900      2.00000
    106      -8.1419      2.00000
    107      -8.1005      2.00000
    108      -8.0887      2.00000
    109      -8.0531      2.00000
    110      -8.0464      2.00000
    111      -8.0396      2.00000
    112      -7.9675      2.00000
    113      -7.9469      2.00000
    114      -7.9274      2.00000
    115      -7.8968      2.00000
    116      -7.8716      2.00000
    117      -7.8581      2.00000
    118      -7.7975      2.00000
    119      -7.7883      2.00000
    120      -7.7695      2.00000
    121      -7.7028      2.00000
    122      -7.6650      2.00000
    123      -7.6443      2.00000
    124      -7.6118      2.00000
    125      -7.6047      2.00000
    126      -7.5755      2.00000
    127      -7.5463      2.00000
    128      -7.5335      2.00000
    129      -7.4930      2.00000
    130      -7.4488      2.00000
    131      -7.4151      2.00000
    132      -7.4009      2.00000
    133      -7.3679      2.00000
    134      -7.3369      2.00000
    135      -7.2661      2.00000
    136      -7.2590      2.00000
    137      -7.1637      2.00000
    138      -6.8398      2.00000
    139      -6.8067      2.00000
    140      -6.7061      2.00000
    141      -6.6286      2.00000
    142      -6.2422      2.00000
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    200      -4.2483      2.00000
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    250      -3.1427      2.00000
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    255      -3.0390      2.00000
    256      -3.0332      2.00000
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    266      -2.7836      2.00000
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    268      -2.7407      2.00000
    269      -2.7253      2.00000
    270      -2.6825      2.00000
    271      -2.6566      2.00000
    272      -2.6242      2.00000
    273      -2.6135      2.00000
    274      -2.5827      2.00000
    275      -2.5494      2.00000
    276      -2.5172      2.00000
    277      -2.4835      2.00000
    278      -2.4624      2.00000
    279      -2.2354      2.00027
    280      -1.8185      2.00420
    281       2.7193     -0.00000
    282       3.0693     -0.00000
    283       3.6333     -0.00000
    284       4.0091      0.00000
    285       4.3311      0.00000
    286       4.3553      0.00000
    287       4.5224      0.00000
    288       4.6444      0.00000
    289       4.6883      0.00000
    290       4.8742      0.00000
    291       4.9776      0.00000
    292       5.0357      0.00000
    293       5.0644      0.00000
    294       5.2304      0.00000
    295       5.2628      0.00000
    296       5.3420      0.00000
    297       5.3773      0.00000
    298       5.4161      0.00000
    299       5.4975      0.00000
    300       5.5663      0.00000
    301       5.6072      0.00000
    302       5.6976      0.00000
    303       5.7888      0.00000
    304       5.8475      0.00000
    305       5.8926      0.00000
    306       5.9601      0.00000
    307       6.0342      0.00000
    308       6.0954      0.00000
    309       6.1306      0.00000
    310       6.1939      0.00000
    311       6.2049      0.00000
    312       6.2409      0.00000
    313       6.3413      0.00000
    314       6.3682      0.00000
    315       6.3906      0.00000
    316       6.4433      0.00000
    317       6.4647      0.00000
    318       6.5079      0.00000
    319       6.5286      0.00000
    320       6.5404      0.00000
    321       6.5937      0.00000
    322       6.6099      0.00000
    323       6.6199      0.00000
    324       6.6562      0.00000
    325       6.6961      0.00000
    326       6.7102      0.00000
    327       6.7533      0.00000
    328       6.7656      0.00000
    329       6.8259      0.00000
    330       6.8436      0.00000
    331       6.8779      0.00000
    332       6.9028      0.00000
    333       6.9472      0.00000
    334       6.9555      0.00000
    335       7.0045      0.00000
    336       7.0391      0.00000
    337       7.0695      0.00000
    338       7.0934      0.00000
    339       7.1358      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0749      2.00000
      2     -21.6792      2.00000
      3     -21.6303      2.00000
      4     -21.5757      2.00000
      5     -21.4969      2.00000
      6     -21.4188      2.00000
      7     -21.3786      2.00000
      8     -21.3269      2.00000
      9     -21.3203      2.00000
     10     -21.2950      2.00000
     11     -21.2799      2.00000
     12     -21.2476      2.00000
     13     -21.2400      2.00000
     14     -21.1965      2.00000
     15     -21.1387      2.00000
     16     -21.1165      2.00000
     17     -20.9476      2.00000
     18     -20.9207      2.00000
     19     -20.8488      2.00000
     20     -20.8108      2.00000
     21     -20.7485      2.00000
     22     -20.6611      2.00000
     23     -20.6273      2.00000
     24     -20.5639      2.00000
     25     -20.5588      2.00000
     26     -20.4869      2.00000
     27     -20.4687      2.00000
     28     -20.4140      2.00000
     29     -20.3640      2.00000
     30     -20.3120      2.00000
     31     -20.2584      2.00000
     32     -20.2244      2.00000
     33     -20.2092      2.00000
     34     -20.1634      2.00000
     35     -20.1199      2.00000
     36     -20.0888      2.00000
     37     -20.0473      2.00000
     38     -20.0242      2.00000
     39     -19.9760      2.00000
     40     -19.9423      2.00000
     41     -19.9143      2.00000
     42     -19.9043      2.00000
     43     -19.8698      2.00000
     44     -19.8511      2.00000
     45     -19.8277      2.00000
     46     -19.8117      2.00000
     47     -19.8105      2.00000
     48     -19.7961      2.00000
     49     -19.7851      2.00000
     50     -19.7745      2.00000
     51     -19.7673      2.00000
     52     -19.7639      2.00000
     53     -19.7530      2.00000
     54     -19.7384      2.00000
     55     -19.7322      2.00000
     56     -19.7261      2.00000
     57     -19.7151      2.00000
     58     -19.7062      2.00000
     59     -19.7007      2.00000
     60     -19.6898      2.00000
     61     -19.6780      2.00000
     62     -19.6611      2.00000
     63     -19.6382      2.00000
     64     -19.6290      2.00000
     65     -19.6083      2.00000
     66     -19.5668      2.00000
     67     -19.5460      2.00000
     68     -19.3848      2.00000
     69     -19.2821      2.00000
     70     -19.1197      2.00000
     71     -11.3432      2.00000
     72     -11.2577      2.00000
     73     -10.9753      2.00000
     74     -10.9437      2.00000
     75     -10.8180      2.00000
     76     -10.6441      2.00000
     77     -10.5933      2.00000
     78     -10.5775      2.00000
     79     -10.5514      2.00000
     80     -10.4600      2.00000
     81     -10.4285      2.00000
     82     -10.4008      2.00000
     83     -10.3572      2.00000
     84     -10.1382      2.00000
     85      -9.9757      2.00000
     86      -9.8133      2.00000
     87      -9.7788      2.00000
     88      -9.5536      2.00000
     89      -9.4502      2.00000
     90      -9.2291      2.00000
     91      -9.2047      2.00000
     92      -9.0838      2.00000
     93      -9.0741      2.00000
     94      -9.0521      2.00000
     95      -9.0058      2.00000
     96      -8.9931      2.00000
     97      -8.9644      2.00000
     98      -8.8963      2.00000
     99      -8.8245      2.00000
    100      -8.7687      2.00000
    101      -8.7037      2.00000
    102      -8.5187      2.00000
    103      -8.3664      2.00000
    104      -8.2847      2.00000
    105      -8.2406      2.00000
    106      -8.1318      2.00000
    107      -8.0902      2.00000
    108      -8.0882      2.00000
    109      -8.0666      2.00000
    110      -8.0516      2.00000
    111      -7.9883      2.00000
    112      -7.9632      2.00000
    113      -7.9305      2.00000
    114      -7.9141      2.00000
    115      -7.8906      2.00000
    116      -7.8658      2.00000
    117      -7.8278      2.00000
    118      -7.8066      2.00000
    119      -7.7617      2.00000
    120      -7.7300      2.00000
    121      -7.6749      2.00000
    122      -7.6484      2.00000
    123      -7.6441      2.00000
    124      -7.6187      2.00000
    125      -7.5938      2.00000
    126      -7.5571      2.00000
    127      -7.5430      2.00000
    128      -7.5338      2.00000
    129      -7.4773      2.00000
    130      -7.4607      2.00000
    131      -7.4259      2.00000
    132      -7.4015      2.00000
    133      -7.3896      2.00000
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    135      -7.3234      2.00000
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    138      -6.8412      2.00000
    139      -6.7648      2.00000
    140      -6.6823      2.00000
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    143      -5.8909      2.00000
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    150      -5.4883      2.00000
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    160      -5.2098      2.00000
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    169      -4.9991      2.00000
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    180      -4.7140      2.00000
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    182      -4.6634      2.00000
    183      -4.6471      2.00000
    184      -4.6373      2.00000
    185      -4.6115      2.00000
    186      -4.6024      2.00000
    187      -4.5589      2.00000
    188      -4.5245      2.00000
    189      -4.5120      2.00000
    190      -4.4982      2.00000
    191      -4.4712      2.00000
    192      -4.4582      2.00000
    193      -4.4238      2.00000
    194      -4.4005      2.00000
    195      -4.3476      2.00000
    196      -4.3279      2.00000
    197      -4.3143      2.00000
    198      -4.3015      2.00000
    199      -4.2643      2.00000
    200      -4.2356      2.00000
    201      -4.2189      2.00000
    202      -4.1786      2.00000
    203      -4.1655      2.00000
    204      -4.1458      2.00000
    205      -4.1280      2.00000
    206      -4.1163      2.00000
    207      -4.1010      2.00000
    208      -4.0780      2.00000
    209      -4.0542      2.00000
    210      -4.0249      2.00000
    211      -4.0175      2.00000
    212      -4.0038      2.00000
    213      -3.9847      2.00000
    214      -3.9654      2.00000
    215      -3.9259      2.00000
    216      -3.9246      2.00000
    217      -3.8705      2.00000
    218      -3.8665      2.00000
    219      -3.8489      2.00000
    220      -3.8388      2.00000
    221      -3.8051      2.00000
    222      -3.7800      2.00000
    223      -3.7642      2.00000
    224      -3.7314      2.00000
    225      -3.7025      2.00000
    226      -3.6826      2.00000
    227      -3.6517      2.00000
    228      -3.6316      2.00000
    229      -3.6227      2.00000
    230      -3.5982      2.00000
    231      -3.5817      2.00000
    232      -3.5393      2.00000
    233      -3.5242      2.00000
    234      -3.5070      2.00000
    235      -3.4844      2.00000
    236      -3.4538      2.00000
    237      -3.4379      2.00000
    238      -3.4164      2.00000
    239      -3.3923      2.00000
    240      -3.3445      2.00000
    241      -3.3215      2.00000
    242      -3.3100      2.00000
    243      -3.2420      2.00000
    244      -3.2213      2.00000
    245      -3.2146      2.00000
    246      -3.1796      2.00000
    247      -3.1667      2.00000
    248      -3.1629      2.00000
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    250      -3.1191      2.00000
    251      -3.1108      2.00000
    252      -3.0852      2.00000
    253      -3.0820      2.00000
    254      -3.0428      2.00000
    255      -3.0398      2.00000
    256      -3.0156      2.00000
    257      -2.9960      2.00000
    258      -2.9929      2.00000
    259      -2.9827      2.00000
    260      -2.9377      2.00000
    261      -2.9272      2.00000
    262      -2.8971      2.00000
    263      -2.8623      2.00000
    264      -2.8491      2.00000
    265      -2.8017      2.00000
    266      -2.7931      2.00000
    267      -2.7873      2.00000
    268      -2.7238      2.00000
    269      -2.6938      2.00000
    270      -2.6757      2.00000
    271      -2.6732      2.00000
    272      -2.6511      2.00000
    273      -2.6138      2.00000
    274      -2.6092      2.00000
    275      -2.5662      2.00000
    276      -2.5273      2.00000
    277      -2.5186      2.00000
    278      -2.5083      2.00000
    279      -2.2401      2.00023
    280      -1.8147      1.99586
    281       3.0373     -0.00000
    282       3.4755     -0.00000
    283       3.5722     -0.00000
    284       3.6904      0.00000
    285       4.0568      0.00000
    286       4.2104      0.00000
    287       4.5025      0.00000
    288       4.6192      0.00000
    289       4.6800      0.00000
    290       4.7571      0.00000
    291       4.8573      0.00000
    292       4.8825      0.00000
    293       5.0658      0.00000
    294       5.0942      0.00000
    295       5.2493      0.00000
    296       5.3597      0.00000
    297       5.4171      0.00000
    298       5.5500      0.00000
    299       5.5896      0.00000
    300       5.6168      0.00000
    301       5.7579      0.00000
    302       5.7613      0.00000
    303       5.8222      0.00000
    304       5.8544      0.00000
    305       5.9277      0.00000
    306       5.9872      0.00000
    307       6.0400      0.00000
    308       6.0924      0.00000
    309       6.1204      0.00000
    310       6.1682      0.00000
    311       6.2330      0.00000
    312       6.2396      0.00000
    313       6.2817      0.00000
    314       6.3716      0.00000
    315       6.3941      0.00000
    316       6.4504      0.00000
    317       6.4935      0.00000
    318       6.5123      0.00000
    319       6.5257      0.00000
    320       6.5639      0.00000
    321       6.6198      0.00000
    322       6.6363      0.00000
    323       6.6583      0.00000
    324       6.7132      0.00000
    325       6.7311      0.00000
    326       6.7992      0.00000
    327       6.8114      0.00000
    328       6.8243      0.00000
    329       6.8435      0.00000
    330       6.8686      0.00000
    331       6.8788      0.00000
    332       6.9222      0.00000
    333       6.9313      0.00000
    334       6.9410      0.00000
    335       6.9639      0.00000
    336       7.0127      0.00000
    337       7.0383      0.00000
    338       7.0677      0.00000
    339       7.0926      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.0806      2.00000
      2     -21.6676      2.00000
      3     -21.6174      2.00000
      4     -21.5551      2.00000
      5     -21.4690      2.00000
      6     -21.4623      2.00000
      7     -21.4098      2.00000
      8     -21.3084      2.00000
      9     -21.2920      2.00000
     10     -21.2814      2.00000
     11     -21.2738      2.00000
     12     -21.2394      2.00000
     13     -21.2273      2.00000
     14     -21.2111      2.00000
     15     -21.2031      2.00000
     16     -21.1585      2.00000
     17     -21.0092      2.00000
     18     -20.9189      2.00000
     19     -20.8684      2.00000
     20     -20.7760      2.00000
     21     -20.6702      2.00000
     22     -20.6300      2.00000
     23     -20.5594      2.00000
     24     -20.5412      2.00000
     25     -20.5213      2.00000
     26     -20.5087      2.00000
     27     -20.4851      2.00000
     28     -20.4730      2.00000
     29     -20.3717      2.00000
     30     -20.3342      2.00000
     31     -20.2693      2.00000
     32     -20.2604      2.00000
     33     -20.2519      2.00000
     34     -20.2065      2.00000
     35     -20.1017      2.00000
     36     -20.0506      2.00000
     37     -20.0457      2.00000
     38     -19.9875      2.00000
     39     -19.9689      2.00000
     40     -19.9639      2.00000
     41     -19.9050      2.00000
     42     -19.8930      2.00000
     43     -19.8598      2.00000
     44     -19.8460      2.00000
     45     -19.8145      2.00000
     46     -19.8112      2.00000
     47     -19.7980      2.00000
     48     -19.7924      2.00000
     49     -19.7779      2.00000
     50     -19.7735      2.00000
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    296       5.2471      0.00000
    297       5.2970      0.00000
    298       5.3568      0.00000
    299       5.4552      0.00000
    300       5.5439      0.00000
    301       5.6441      0.00000
    302       5.7639      0.00000
    303       5.8831      0.00000
    304       5.9819      0.00000
    305       6.0333      0.00000
    306       6.1427      0.00000
    307       6.1708      0.00000
    308       6.2098      0.00000
    309       6.2689      0.00000
    310       6.2915      0.00000
    311       6.3718      0.00000
    312       6.4044      0.00000
    313       6.4095      0.00000
    314       6.4203      0.00000
    315       6.4650      0.00000
    316       6.5018      0.00000
    317       6.5471      0.00000
    318       6.5921      0.00000
    319       6.6171      0.00000
    320       6.6235      0.00000
    321       6.6722      0.00000
    322       6.6943      0.00000
    323       6.7063      0.00000
    324       6.7532      0.00000
    325       6.7978      0.00000
    326       6.8093      0.00000
    327       6.8417      0.00000
    328       6.8490      0.00000
    329       6.8768      0.00000
    330       6.8968      0.00000
    331       6.9380      0.00000
    332       6.9595      0.00000
    333       6.9715      0.00000
    334       6.9863      0.00000
    335       7.0023      0.00000
    336       7.0354      0.00000
    337       7.0664      0.00000
    338       7.1047      0.00000
    339       7.1270      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
 19.192  26.781  -0.002  -0.001  -0.001  -0.004  -0.002  -0.002
 26.781  37.377  -0.003  -0.002  -0.002  -0.005  -0.003  -0.003
 -0.002  -0.003   4.280  -0.000   0.000   7.983  -0.000   0.000
 -0.001  -0.002  -0.000   4.280  -0.000  -0.000   7.983  -0.000
 -0.001  -0.002   0.000  -0.000   4.280   0.000  -0.000   7.983
 -0.004  -0.005   7.983  -0.000   0.000  14.898  -0.001   0.000
 -0.002  -0.003  -0.000   7.983  -0.000  -0.001  14.897  -0.001
 -0.002  -0.003   0.000  -0.000   7.983   0.000  -0.001  14.898
 total augmentation occupancy for first ion, spin component:           1
 13.355  -7.077   0.198   0.006   0.074  -0.081  -0.004  -0.032
 -7.077   3.881  -0.116  -0.002  -0.041   0.046   0.002   0.019
  0.198  -0.116   5.979   0.059  -0.118  -1.968  -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  -1.968  -0.015   0.046   0.667   0.005  -0.018
 -0.004   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   57516.67121 57446.86861-68921.12500   -44.74458   345.73028  -114.49869
  Hartree 67601.14559 67239.44767-56790.49731     9.85208   344.43600   -30.18680
  E(xc)   -2610.03523 -2608.48137 -2609.48671     0.72191    -0.12041    -0.21600
  Local  ************************117822.45130    55.56418  -697.57567   104.83859
  n-local  -804.19683  -796.56817  -781.68242   -10.50998    -1.50241    -3.60218
  augment   336.84890   331.85113   328.99728    -0.02217     0.55719     2.84295
  Kinetic 10549.16242 10468.59311 10419.56800    -2.08296     6.80365    41.90843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -20.5289496    -28.8884925    -48.1776593      8.7784809     -1.6713648      1.0862901
  in kB      -14.7858042    -20.8066951    -34.6995562      6.3226274     -1.2037865      0.7823913
  external PRESSURE =     -23.4306852 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
 -----------------------------------------------------------------------------------------------
   0.449E+01 0.107E+02 0.736E+02   -.403E+01 -.983E+01 -.733E+02   -.448E+00 -.748E+00 -.112E+00   -.450E-04 -.349E-04 0.227E-04
   0.231E+01 0.768E+01 0.231E+03   -.246E+01 -.746E+01 -.231E+03   0.716E-01 -.271E+00 -.392E+00   -.327E-04 -.626E-04 0.348E-03
   0.424E+02 0.545E+02 -.455E+03   -.420E+02 -.554E+02 0.455E+03   -.291E+00 0.990E+00 0.132E+00   0.188E-04 0.162E-05 0.166E-03
   0.225E+01 -.920E+01 0.508E+03   -.258E+01 0.118E+02 -.509E+03   0.319E+00 -.269E+01 0.139E+01   0.606E-04 -.103E-03 0.301E-03
   0.158E+02 -.101E+01 -.776E+02   -.133E+02 0.199E+01 0.781E+02   -.241E+01 -.545E+00 -.732E+00   -.155E-03 -.112E-03 -.104E-03
   0.817E+01 0.270E+00 0.375E+03   -.798E+01 -.103E+00 -.375E+03   -.191E+00 -.154E+00 0.218E+00   -.110E-03 -.487E-04 0.595E-03
   -.965E+01 0.185E+01 -.221E+03   0.322E+01 -.246E-01 0.221E+03   0.638E+01 -.223E+01 -.106E+01   0.344E-04 -.115E-03 0.458E-04
   -.214E+00 0.342E+00 0.749E+02   0.104E+00 -.514E+00 -.745E+02   0.607E-02 -.310E-01 -.430E-01   -.237E-04 0.686E-04 -.338E-05
   -.331E+00 0.574E+01 0.228E+03   0.229E+00 -.538E+01 -.227E+03   0.823E-01 -.353E+00 -.321E+00   -.261E-04 0.527E-04 0.387E-03
   0.237E+02 -.587E+02 -.453E+03   -.263E+02 0.583E+02 0.451E+03   0.281E+01 0.378E+00 0.265E+01   0.291E-04 -.349E-05 0.352E-03
   0.304E+01 -.145E+02 0.509E+03   -.328E+01 0.171E+02 -.511E+03   0.246E+00 -.262E+01 0.154E+01   0.400E-04 0.226E-03 0.140E-03
   0.107E+02 0.272E+01 -.102E+03   -.102E+02 -.311E+01 0.101E+03   -.211E+00 0.236E+00 0.765E+00   -.119E-03 0.851E-04 -.537E-04
   0.664E+01 -.218E+01 0.374E+03   -.657E+01 0.217E+01 -.374E+03   -.721E-01 -.336E-01 0.297E+00   -.141E-03 0.934E-04 0.530E-03
   0.305E+01 0.169E+02 -.268E+03   -.227E+01 -.157E+02 0.269E+03   -.851E+00 -.724E+00 -.143E+01   -.434E-05 0.104E-03 -.451E-04
   -.368E+01 -.185E+01 0.812E+02   0.374E+01 0.143E+01 -.815E+02   -.428E-01 0.389E+00 0.174E+00   0.967E-04 -.415E-04 0.126E-03
   -.647E+01 0.630E+01 0.227E+03   0.647E+01 -.599E+01 -.227E+03   0.760E-01 -.321E+00 0.160E+00   0.424E-04 -.412E-04 0.402E-03
   -.438E+02 0.877E+02 -.491E+03   0.407E+02 -.837E+02 0.489E+03   0.301E+01 -.391E+01 0.230E+01   0.538E-04 0.365E-04 0.300E-03
   -.579E+01 -.440E+01 0.511E+03   0.539E+01 0.716E+01 -.513E+03   0.445E+00 -.277E+01 0.150E+01   0.615E-04 -.117E-03 0.529E-03
   0.167E+01 -.166E+02 -.657E+02   -.247E+01 0.176E+02 0.655E+02   0.525E+00 -.285E+00 0.403E-01   0.141E-03 -.947E-04 -.113E-03
   -.127E+01 0.684E+00 0.381E+03   0.131E+01 -.679E+00 -.380E+03   -.156E-01 0.315E-01 -.407E+00   0.261E-04 -.554E-04 0.597E-03
   -.766E+01 -.234E+02 -.229E+03   0.106E+02 0.231E+02 0.227E+03   -.288E+01 0.327E+00 0.156E+01   0.318E-04 -.114E-03 0.803E-04
   -.282E+01 -.822E+01 0.749E+02   0.264E+01 0.726E+01 -.744E+02   0.129E+00 0.894E+00 -.301E+00   0.801E-04 0.745E-04 0.536E-04
   0.158E-01 0.459E+01 0.232E+03   0.354E+00 -.435E+01 -.233E+03   -.307E+00 -.198E+00 0.173E+00   0.202E-04 0.688E-04 0.402E-03
   -.250E+02 -.681E+02 -.460E+03   0.215E+02 0.702E+02 0.465E+03   0.379E+01 -.186E+01 -.487E+01   -.393E-04 -.250E-04 0.279E-03
   -.653E+01 -.676E+01 0.512E+03   0.600E+01 0.954E+01 -.514E+03   0.570E+00 -.278E+01 0.152E+01   0.616E-04 0.238E-03 0.434E-03
   -.348E+01 0.312E+01 -.103E+03   0.253E+01 -.462E+01 0.101E+03   0.135E+01 0.859E+00 0.237E+01   0.115E-03 0.808E-04 -.130E-03
   -.266E+01 -.644E+01 0.385E+03   0.245E+01 0.607E+01 -.385E+03   0.210E+00 0.378E+00 -.151E+00   0.189E-04 0.835E-04 0.550E-03
   -.232E+02 0.195E+02 -.282E+03   0.205E+02 -.197E+02 0.281E+03   0.268E+01 0.543E-01 0.104E+01   -.112E-04 0.104E-03 0.330E-04
   -.255E+02 0.235E+02 -.551E+03   0.289E+02 -.231E+02 0.548E+03   -.347E+01 -.384E+00 0.264E+01   -.126E-03 -.165E-03 0.515E-03
   -.144E+02 0.630E+02 -.577E+03   0.107E+02 -.618E+02 0.574E+03   0.367E+01 -.112E+01 0.354E+01   0.235E-03 0.510E-05 0.449E-03
   0.417E+02 -.294E+02 -.550E+03   -.326E+02 0.271E+02 0.553E+03   -.909E+01 0.213E+01 -.310E+01   0.233E-03 -.198E-03 0.458E-03
   0.763E+02 -.480E+02 0.903E+03   -.961E+02 0.411E+02 -.928E+03   0.198E+02 0.690E+01 0.254E+02   0.103E-03 -.113E-03 -.199E-03
   0.515E+02 -.260E+02 -.115E+03   -.618E+02 0.382E+02 0.128E+03   0.102E+02 -.122E+02 -.130E+02   -.311E-03 -.854E-04 0.116E-04
   0.108E+03 0.534E+01 0.458E+03   -.132E+03 -.706E+01 -.457E+03   0.240E+02 0.176E+01 -.449E+00   -.558E-04 -.112E-03 0.541E-03
   0.829E+02 0.963E+02 -.343E+03   -.912E+02 -.106E+03 0.323E+03   0.828E+01 0.101E+02 0.197E+02   -.111E-03 -.274E-03 0.354E-03
   -.381E+02 0.794E+02 0.863E+03   0.315E+02 -.109E+03 -.848E+03   0.656E+01 0.291E+02 -.146E+02   -.119E-03 -.327E-03 -.306E-03
   -.628E+02 -.291E+02 0.691E+02   0.812E+02 0.386E+02 -.779E+02   -.185E+02 -.973E+01 0.869E+01   -.205E-03 -.150E-03 -.108E-03
   -.857E+02 0.659E+01 0.447E+03   0.107E+03 -.917E+01 -.447E+03   -.211E+02 0.247E+01 -.254E+00   -.499E-04 -.759E-04 0.654E-03
   0.181E+02 -.191E+02 -.624E+03   -.841E+01 0.521E+01 0.642E+03   -.970E+01 0.137E+02 -.174E+02   -.365E-04 -.188E-03 0.411E-03
   0.168E+02 0.975E+02 0.708E+03   -.205E+02 -.120E+03 -.712E+03   0.371E+01 0.230E+02 0.418E+01   -.214E-03 -.198E-04 0.766E-03
   0.638E+02 -.641E+01 -.949E+02   -.789E+02 0.260E+01 0.793E+02   0.146E+02 0.321E+01 0.170E+02   0.193E-03 -.144E-03 -.357E-03
   0.167E+02 -.937E+02 0.641E+03   -.185E+02 0.115E+03 -.636E+03   0.172E+01 -.212E+02 -.462E+01   -.102E-03 -.195E-03 0.589E-03
   0.460E+02 -.807E+02 -.323E+03   -.512E+02 0.966E+02 0.338E+03   0.517E+01 -.158E+02 -.153E+02   -.273E-03 -.216E-03 -.637E-04
   -.215E+02 0.972E+02 0.159E+03   0.283E+02 -.119E+03 -.150E+03   -.677E+01 0.217E+02 -.919E+01   -.315E-04 -.112E-03 0.108E-03
   0.777E+02 0.879E+02 -.861E+03   -.807E+02 -.717E+02 0.892E+03   0.307E+01 -.162E+02 -.306E+02   -.258E-03 -.381E-04 0.597E-03
   -.256E+02 -.456E+02 0.303E+03   0.321E+02 0.587E+02 -.314E+03   -.657E+01 -.132E+02 0.104E+02   -.273E-04 -.135E-03 0.278E-03
   -.577E+02 0.114E+03 -.939E+03   0.616E+02 -.121E+03 0.961E+03   -.401E+01 0.727E+01 -.222E+02   -.148E-04 -.976E-04 0.933E-03
   0.895E+02 -.470E+02 0.892E+03   -.116E+03 0.425E+02 -.912E+03   0.262E+02 0.447E+01 0.202E+02   0.297E-03 -.309E-03 0.417E-03
   0.725E+02 -.443E+02 -.689E+02   -.880E+02 0.534E+02 0.783E+02   0.152E+02 -.897E+01 -.981E+01   -.218E-03 0.904E-04 -.722E-04
   0.103E+03 -.240E+00 0.456E+03   -.127E+03 -.122E+01 -.455E+03   0.241E+02 0.154E+01 -.626E+00   -.710E-04 0.143E-03 0.608E-03
   -.741E+02 -.721E+01 -.429E+03   0.926E+02 -.555E+01 0.416E+03   -.183E+02 0.127E+02 0.128E+02   0.836E-04 0.413E-03 0.168E-03
   -.461E+02 0.852E+02 0.861E+03   0.403E+02 -.114E+03 -.845E+03   0.585E+01 0.288E+02 -.161E+02   -.172E-03 0.497E-03 -.106E-03
   -.513E+02 -.408E+02 0.599E+02   0.658E+02 0.514E+02 -.708E+02   -.145E+02 -.105E+02 0.108E+02   -.159E-03 0.213E-03 -.440E-04
   -.892E+02 0.382E+01 0.447E+03   0.111E+03 -.553E+01 -.447E+03   -.219E+02 0.166E+01 -.392E+00   -.649E-04 0.154E-04 0.619E-03
   -.671E+02 0.721E+02 -.700E+03   0.875E+02 -.803E+02 0.717E+03   -.204E+02 0.818E+01 -.172E+02   -.399E-04 0.160E-03 0.371E-03
   0.100E+02 0.949E+02 0.694E+03   -.123E+02 -.118E+03 -.696E+03   0.226E+01 0.232E+02 0.227E+01   -.212E-03 0.393E-03 0.767E-03
   0.451E+02 0.280E+02 -.142E+03   -.566E+02 -.315E+02 0.125E+03   0.117E+02 0.361E+01 0.170E+02   0.136E-03 0.153E-03 -.653E-04
   0.183E+02 -.985E+02 0.647E+03   -.199E+02 0.120E+03 -.643E+03   0.160E+01 -.211E+02 -.396E+01   -.130E-03 0.106E-03 0.441E-03
   0.584E+02 0.754E+01 -.401E+03   -.700E+02 -.516E+01 0.418E+03   0.116E+02 -.246E+01 -.169E+02   -.234E-03 0.228E-03 0.179E-04
   -.356E+02 0.770E+02 0.131E+03   0.450E+02 -.962E+02 -.118E+03   -.934E+01 0.192E+02 -.134E+02   0.894E-06 0.767E-04 0.655E-04
   -.411E+02 -.393E+02 0.345E+03   0.520E+02 0.498E+02 -.361E+03   -.109E+02 -.104E+02 0.157E+02   -.114E-04 0.110E-03 0.330E-03
   -.108E+03 -.675E+02 -.926E+03   0.119E+03 0.759E+02 0.948E+03   -.114E+02 -.849E+01 -.227E+02   -.289E-04 -.299E-03 0.857E-03
   0.688E+02 -.477E+02 0.909E+03   -.902E+02 0.410E+02 -.934E+03   0.214E+02 0.663E+01 0.247E+02   0.994E-04 -.337E-04 0.262E-03
   0.536E+02 -.185E+02 -.118E+03   -.667E+02 0.323E+02 0.133E+03   0.132E+02 -.139E+02 -.146E+02   0.305E-03 -.154E-03 -.858E-04
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.109E+02 0.119E+02   0.123E-03 -.100E-03 0.674E-03
   -.169E+02 0.110E+03 -.347E+03   0.692E+01 -.125E+03 0.328E+03   0.994E+01 0.149E+02 0.188E+02   0.304E-03 -.328E-03 0.318E-03
   -.575E+02 0.824E+02 0.856E+03   0.542E+02 -.111E+03 -.839E+03   0.329E+01 0.289E+02 -.168E+02   0.278E-03 -.258E-03 -.171E-03
   -.780E+02 -.456E+02 0.116E+03   0.960E+02 0.570E+02 -.130E+03   -.180E+02 -.115E+02 0.133E+02   0.167E-03 -.133E-03 -.524E-04
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.562E+02 -.329E+03   -.714E+01 0.123E+02 -.158E+02   0.385E-04 -.958E-04 0.522E-03
   -.689E+02 -.104E+03 -.492E+03   0.785E+02 0.128E+03 0.487E+03   -.965E+01 -.239E+02 0.581E+01   -.190E-03 -.354E-03 0.559E-03
   -.366E-01 0.701E+02 0.696E+03   0.459E+00 -.869E+02 -.700E+03   -.342E+00 0.168E+02 0.348E+01   0.828E-04 -.101E-03 0.545E-03
   0.695E+01 0.614E+02 -.126E+03   -.112E+02 -.773E+02 0.112E+03   0.548E+01 0.156E+02 0.122E+02   -.261E-03 -.294E-03 0.184E-03
   0.550E+01 -.823E+02 0.643E+03   -.832E+01 0.102E+03 -.638E+03   0.274E+01 -.197E+02 -.507E+01   0.177E-03 -.236E-03 0.754E-03
   -.718E+01 -.145E+03 -.322E+03   0.444E-01 0.166E+03 0.335E+03   0.714E+01 -.209E+02 -.137E+02   0.324E-03 -.902E-04 -.292E-04
   -.310E+02 0.589E+02 0.147E+03   0.362E+02 -.740E+02 -.135E+03   -.524E+01 0.152E+02 -.120E+02   0.170E-04 -.102E-03 0.330E-03
   0.162E+02 0.205E+03 -.901E+03   -.245E+02 -.228E+03 0.915E+03   0.818E+01 0.241E+02 -.140E+02   0.386E-03 -.116E-03 0.761E-03
   -.145E+02 -.618E+02 0.290E+03   0.179E+02 0.781E+02 -.299E+03   -.337E+01 -.163E+02 0.884E+01   0.710E-04 -.993E-04 0.263E-03
   0.734E+02 0.122E+03 -.994E+03   -.852E+02 -.126E+03 0.102E+04   0.117E+02 0.374E+01 -.285E+02   0.188E-03 -.216E-03 0.668E-03
   0.709E+02 -.471E+02 0.905E+03   -.930E+02 0.412E+02 -.928E+03   0.222E+02 0.591E+01 0.238E+02   0.150E-03 -.449E-03 0.783E-03
   0.456E+02 -.580E+02 -.111E+03   -.568E+02 0.701E+02 0.127E+03   0.110E+02 -.120E+02 -.155E+02   0.271E-03 0.168E-03 -.146E-03
   0.623E+02 0.448E+02 0.564E+03   -.782E+02 -.567E+02 -.577E+03   0.159E+02 0.120E+02 0.138E+02   0.113E-03 0.121E-03 0.757E-03
   -.141E+02 0.550E+01 -.492E+03   0.175E+02 -.203E+02 0.482E+03   -.366E+01 0.148E+02 0.996E+01   -.456E-04 0.395E-03 0.508E-03
   -.550E+02 0.820E+02 0.856E+03   0.506E+02 -.111E+03 -.840E+03   0.438E+01 0.289E+02 -.167E+02   0.269E-03 0.504E-03 0.174E-03
   -.602E+02 -.361E+02 0.813E+02   0.753E+02 0.482E+02 -.942E+02   -.151E+02 -.119E+02 0.128E+02   0.127E-03 0.196E-03 0.125E-03
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.117E+02 -.135E+02   0.606E-04 0.655E-04 0.514E-03
   -.106E+03 0.576E+02 -.647E+03   0.125E+03 -.651E+02 0.655E+03   -.190E+02 0.745E+01 -.755E+01   -.113E-03 0.641E-04 0.447E-03
   0.446E+01 0.491E+02 0.702E+03   -.453E+01 -.641E+02 -.705E+03   0.153E+00 0.150E+02 0.369E+01   0.869E-04 0.369E-03 0.444E-03
   0.454E+02 0.634E+02 -.179E+03   -.593E+02 -.770E+02 0.164E+03   0.131E+02 0.139E+02 0.173E+02   -.128E-03 0.297E-03 -.699E-04
   0.118E+01 -.921E+02 0.655E+03   -.335E+01 0.113E+03 -.651E+03   0.208E+01 -.205E+02 -.409E+01   0.202E-03 0.118E-03 0.603E-03
   0.250E+02 0.167E+02 -.388E+03   -.349E+02 -.103E+02 0.400E+03   0.989E+01 -.649E+01 -.122E+02   0.286E-03 0.138E-03 0.113E-03
   -.360E+02 0.229E+02 0.127E+03   0.458E+02 -.304E+02 -.113E+03   -.973E+01 0.741E+01 -.146E+02   0.302E-04 0.959E-04 0.280E-03
   0.334E+02 -.990E+02 -.629E+03   -.493E+02 0.949E+02 0.609E+03   0.161E+02 0.452E+01 0.203E+02   0.525E-03 0.243E-03 0.785E-03
   -.232E+02 -.526E+02 0.302E+03   0.288E+02 0.657E+02 -.313E+03   -.567E+01 -.131E+02 0.112E+02   0.385E-04 0.163E-03 0.332E-03
   0.823E+02 -.145E+03 -.797E+03   -.687E+02 0.141E+03 0.793E+03   -.141E+02 0.408E+01 0.379E+01   -.556E-04 0.251E-03 0.779E-03
   0.374E+02 0.109E+03 -.910E+03   -.378E+02 -.111E+03 0.923E+03   -.480E-01 0.145E+01 -.125E+02   0.390E-03 -.484E-03 0.962E-03
   0.235E+01 -.443E+00 -.493E+03   -.234E+02 0.222E+02 0.486E+03   0.211E+02 -.216E+02 0.690E+01   0.385E-03 -.381E-03 0.484E-03
   -.888E+02 -.169E+03 -.942E+03   0.117E+03 0.162E+03 0.968E+03   -.286E+02 0.689E+01 -.256E+02   -.375E-03 0.195E-03 0.122E-03
   -.954E+02 0.100E+02 -.924E+03   0.117E+03 0.208E+02 0.934E+03   -.217E+02 -.307E+02 -.101E+02   -.612E-03 -.268E-03 0.140E-02
   0.929E+02 -.150E+03 -.696E+03   -.106E+03 0.173E+03 0.669E+03   0.132E+02 -.230E+02 0.265E+02   -.178E-03 0.182E-03 0.866E-03
   -.104E+03 0.765E+02 -.916E+03   0.898E+02 -.102E+03 0.936E+03   0.154E+02 0.249E+02 -.195E+02   0.374E-03 -.493E-03 0.300E-03
   0.134E+03 -.130E+03 -.874E+03   -.155E+03 0.140E+03 0.861E+03   0.207E+02 -.100E+02 0.147E+02   -.106E-03 -.141E-03 0.162E-03
   -.121E+02 -.496E+02 0.133E+03   0.143E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.536E+00   -.692E-05 -.451E-04 -.402E-04
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.707E+01   -.263E-04 -.696E-04 -.108E-03
   -.197E+02 -.467E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.127E+00   0.307E-04 0.735E-04 0.450E-04
   -.431E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.720E+01   -.645E-04 0.106E-03 -.298E-04
   -.144E+02 -.492E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.479E+00   0.184E-04 -.182E-04 0.115E-04
   -.409E+02 -.152E+02 0.212E+03   0.442E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.100E-03 -.518E-04 -.154E-03
   -.169E+02 -.485E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.329E+00   0.387E-04 0.546E-04 0.102E-03
   -.418E+02 -.148E+02 0.211E+03   0.452E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.736E+01   0.845E-04 0.109E-03 -.596E-04
   -.312E+02 0.389E+02 -.277E+02   0.366E+02 -.420E+02 0.233E+02   -.550E+01 0.310E+01 0.450E+01   0.219E-04 -.245E-04 0.707E-04
   0.453E+02 0.540E+02 -.955E+02   -.510E+02 -.586E+02 0.921E+02   0.574E+01 0.460E+01 0.336E+01   -.148E-03 -.649E-04 0.336E-05
   0.470E+02 -.768E+02 -.145E+03   -.520E+02 0.834E+02 0.145E+03   0.499E+01 -.656E+01 0.507E+00   -.106E-03 0.162E-03 0.329E-04
   -.247E+02 0.752E+02 -.162E+03   0.271E+02 -.829E+02 0.162E+03   -.238E+01 0.776E+01 -.424E+00   -.639E-04 -.606E-04 0.199E-03
   0.297E+02 -.388E+01 -.198E+03   -.341E+02 0.133E+01 0.205E+03   0.430E+01 0.255E+01 -.655E+01   -.649E-04 -.365E-04 0.202E-03
   -.895E+02 -.342E+02 -.152E+03   0.972E+02 0.378E+02 0.153E+03   -.761E+01 -.358E+01 -.605E+00   -.766E-05 -.119E-03 0.291E-04
   -.647E+01 -.147E+02 -.188E+03   0.817E+01 0.145E+02 0.193E+03   -.197E+01 0.146E-01 -.677E+01   0.187E-04 -.640E-04 -.765E-04
   0.523E+02 -.621E+02 -.183E+03   -.537E+02 0.639E+02 0.187E+03   0.134E+01 -.232E+01 -.510E+01   -.303E-04 0.139E-04 0.111E-03
 -----------------------------------------------------------------------------------------------
   -.954E+02 -.778E+02 0.446E+02   0.327E-12 0.760E-12 0.966E-12   0.955E+02 0.778E+02 -.446E+02   0.183E-02 -.170E-02 0.328E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.21358      1.26639      9.04507         0.006917      0.105441      0.189611
      3.60745      1.20693      7.19747        -0.071251     -0.052224      0.043624
      2.95586      0.86265     14.26372         0.055560      0.103001      0.209735
      0.94443      3.87244      3.50819        -0.012014     -0.035562      0.084036
      0.87618      3.72096     10.83849         0.114562      0.435216     -0.247074
      3.39064      3.61268      5.35788        -0.004694      0.012409      0.030012
      3.35139      3.41015     12.60882        -0.055894     -0.410269     -0.558624
      1.22142      6.14950      8.95038        -0.104412     -0.202819      0.300668
      3.66488      6.08197      7.18600        -0.019883      0.003097      0.147908
      3.14164      5.80421     14.43555         0.170197     -0.011526      0.703707
      1.07195      8.73013      3.43572         0.002851     -0.000941      0.080355
      0.82611      8.53496     10.86184         0.300275     -0.150721      0.039372
      3.47007      8.49364      5.35472        -0.005060     -0.038667      0.025747
      3.34069      8.17896     12.62992        -0.070350      0.422599     -0.109906
      6.05402      1.68671      9.06180         0.019317     -0.029894     -0.095927
      8.43817      0.96283      7.22206         0.077711     -0.012901      0.007568
      7.91878      1.18818     14.45327        -0.133724      0.080366      0.114268
      5.77992      3.59475      3.48153         0.051799     -0.016377      0.097305
      5.81259      4.13731     10.80144        -0.277294      0.780345     -0.124714
      8.21829      3.38571      5.37797         0.024750      0.035690      0.027298
      8.13731      3.44324     12.56036         0.013720     -0.015418      0.040045
      6.12592      6.61369      9.02469        -0.054451     -0.059250      0.207614
      8.50051      5.89070      7.14882         0.062977      0.033965      0.127764
      7.88720      6.37686     15.27611         0.232500      0.193278      0.207685
      5.85112      8.47203      3.45956         0.038160      0.001912      0.111346
      5.71534      9.01134     10.85393         0.398651     -0.638275      0.648619
      8.31669      8.28469      5.30648         0.000213      0.005678      0.002033
      8.16505      8.33974     12.76964        -0.003104     -0.165124      0.161708
      9.39816      3.77658     15.24788        -0.118332      0.063894      0.080961
      5.28337      2.17943     15.27625        -0.032807      0.106930      0.026057
      5.60517      5.04389     16.76828        -0.028779     -0.190629     -0.075915
      0.66226      0.16681      2.42295        -0.010133     -0.008356     -0.022358
      0.75887      0.29854     10.27441        -0.110304      0.007044     -0.098297
      2.90234      2.36454      6.28998         0.000891      0.035814     -0.020440
      2.94927      1.83404     12.94441         0.002608      0.135543      0.073537
      1.46938      2.63659      2.52250         0.011684      0.026174     -0.030014
      1.48663      2.71351      9.72389        -0.035523     -0.172407     -0.131512
      4.03951      4.78911      6.27773         0.019822     -0.099618     -0.060221
      3.48421      4.30068     13.97454        -0.001955     -0.172711     -0.063014
      4.49760      3.02877      4.31449         0.050856     -0.019550     -0.044372
      4.33448      3.67200     11.26242        -0.526642     -0.604620      1.509798
      2.13493      4.26225      4.55615        -0.062707      0.023321     -0.034185
      1.90786      3.96594     12.04179         0.034198      0.043479      0.023843
      2.56977      0.70314      8.34894         0.049476     -0.007782     -0.072643
      1.46947      0.70055     14.93049         0.097292     -0.024867     -0.081829
      0.10127      1.42851      7.87645        -0.058983      0.018133     -0.081359
      8.73559      2.24862     15.42179        -0.029532     -0.009061     -0.011631
      0.45962      5.08884      2.57202        -0.005813      0.003353     -0.016260
      0.65559      5.15467     10.10537        -0.243807      0.170298     -0.458155
      2.96912      7.25033      6.28584        -0.016566      0.073994     -0.061137
      3.67954      6.71423     13.20661         0.143072     -0.009066     -0.233521
      1.58035      7.44972      2.50044         0.009537     -0.018954     -0.026690
      1.36834      7.60243      9.65692        -0.024685      0.095227     -0.015960
      4.07443      9.68731      6.28742         0.020090     -0.058746     -0.033545
      3.64802      9.19631     13.85828        -0.025852     -0.004357     -0.024834
      4.60886      7.90561      4.34981         0.039314      0.002959     -0.028766
      4.25067      8.49844     11.33230         0.281168      0.026401     -0.255080
      2.24022      9.12930      4.50392        -0.047697      0.024572     -0.029800
      1.79320      8.42704     12.17299        -0.002118     -0.072402     -0.018988
      2.66471      5.64461      8.39878         0.075775      0.024961     -0.113834
      0.24468      6.27738      7.66230        -0.032220      0.059029     -0.118986
      9.00329      5.26188     15.90210        -0.312737     -0.119972     -0.105951
      5.40179      9.64412      2.45033         0.004867     -0.010249     -0.032305
      5.57307      0.80063     10.34514         0.084289     -0.050686      0.196012
      7.93010      1.91788      6.01076        -0.029491      0.049725     -0.014970
      7.63650      1.95249     13.02503        -0.031484      0.033259      0.006061
      6.30340      2.32626      2.53849        -0.013946      0.011228     -0.026549
      6.38445      3.18246      9.61212         0.080920     -0.086578      0.118769
      8.53081      4.35370      6.64493        -0.011368     -0.113228     -0.087940
      8.96310      4.17909     13.72833        -0.036118      0.009649     -0.048998
      9.46665      3.22759      4.35691         0.080657     -0.023511     -0.054703
      9.18737      3.20005     11.41404         1.212143     -0.301929     -1.855028
      6.94432      3.96806      4.55966        -0.071906      0.017619     -0.041524
      6.84970      4.25219     12.05168         0.004098      0.028744      0.019005
      7.35881      0.96868      8.43178        -0.062231      0.016840      0.022356
      6.49190      0.97460     15.25861        -0.126810      0.549995      0.154614
      4.91743      1.83061      7.91856         0.039844      0.004967      0.023077
      3.84436      1.44723     15.51999        -0.003998      0.122711      0.001899
      5.36508      4.78358      2.47861        -0.008971      0.014199     -0.054904
      5.69316      5.66081     10.26478        -0.177379      0.102877     -0.381180
      8.01512      6.79763      5.89224        -0.033115      0.062425     -0.049829
      8.11462      6.99025     13.73323        -0.248707      0.006019      0.026396
      6.34351      7.18914      2.52059         0.009269      0.002200     -0.030288
      6.28342      8.11344      9.62901        -0.011161      0.088430     -0.115645
      8.63301      9.22321      6.59846         0.007459     -0.054728     -0.037059
      8.63500      9.53554     13.90549        -0.115645      0.015552      0.034493
      9.56397      8.15141      4.28599         0.089074     -0.022180     -0.041718
      9.09184      8.09275     11.38789        -0.735873      0.307289      1.745931
      7.04670      8.88143      4.49138        -0.087537      0.045150     -0.058844
      6.72602      8.84200     12.16265        -0.013005     -0.010735      0.016328
      7.52852      6.07982      8.43060         0.002331     -0.015683     -0.062001
      6.42423      5.66669     15.43258         0.284108      0.501173      0.158702
      5.03364      6.65883      7.83177        -0.026656      0.016180     -0.100006
      3.98115      5.94241     15.88776        -0.403203      0.025086     -0.127070
      5.39014      3.44963     16.28053        -0.489156     -0.335097     -0.124745
      5.27517      2.62952     13.67651        -0.036807      0.205235      0.034131
      8.08740      7.59519     16.36976        -0.056913     -0.013421     -0.021719
      1.18016      3.56611     15.76436         0.011744      0.072974      0.005621
      1.61395      6.30292     14.67456         0.018042      0.084457      0.072315
      6.72849      4.70914     17.94091         0.746621     -0.135101      0.451734
      4.61748      5.88771     17.95858         0.566228     -0.302270      1.692878
      0.96997      1.11061      2.51920         0.001940     -0.017280     -0.003050
      1.91101      2.92067      1.70578         0.006237     -0.016232      0.012304
      0.89969      5.98315      2.57297         0.006596      0.001708      0.003267
      2.01151      7.69841      1.66639        -0.001899     -0.010174      0.029553
      5.73694      0.83651      2.53741         0.005189     -0.012546     -0.018206
      6.67964      2.59178      1.68331         0.003931     -0.011481      0.013989
      5.73957      5.70577      2.54378         0.014524      0.012323      0.002713
      6.73312      7.44186      1.66745         0.009727     -0.016691      0.023431
      5.98636      2.22432     13.12765        -0.100134     -0.007463      0.146493
      0.78875      0.14380     14.50023         0.031413      0.039315      0.023724
      7.48761      8.35586     16.28267         0.027916      0.001676      0.022167
      1.44581      2.62337     15.80202        -0.011247      0.001182     -0.022618
      1.12832      5.98430     15.45683        -0.110882      0.002416      0.043759
      7.59405      5.13518     17.98833         0.089633      0.084838     -0.176188
      4.91689      5.87844     18.93165        -0.271476     -0.147553     -2.058060
      3.74376      6.35154     16.82974         0.021699     -0.543682     -1.273262
 -----------------------------------------------------------------------------------
    total drift:                                0.028901      0.044047      0.032813


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -845.7045430045 eV

  energy  without entropy=     -845.7162309321  energy(sigma->0) =     -845.70843898
 


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




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



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        0.630   0.981   0.498   2.109
    4        0.627   0.982   0.503   2.113
    5        0.622   0.991   0.526   2.139
    6        0.619   0.975   0.509   2.103
    7        0.602   0.914   0.460   1.976
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.626   0.979   0.497   2.103
   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        0.626   0.995   0.524   2.145
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.619   0.946   0.470   2.035
   18        0.629   0.982   0.501   2.112
   19        0.623   0.988   0.520   2.131
   20        0.617   0.981   0.519   2.118
   21        0.637   1.033   0.559   2.229
   22        0.619   0.989   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.616   0.924   0.449   1.989
   25        0.629   0.983   0.500   2.112
   26        0.615   0.966   0.502   2.083
   27        0.617   0.981   0.518   2.116
   28        0.599   0.890   0.430   1.919
   29        0.623   0.954   0.471   2.048
   30        0.617   0.942   0.467   2.026
   31        0.588   0.866   0.421   1.876
   32        1.238   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.227
   35        1.237   2.975   0.006   4.217
   36        1.238   2.972   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.233
   39        1.237   3.001   0.006   4.244
   40        1.235   2.990   0.006   4.230
   41        1.235   2.970   0.005   4.210
   42        1.234   2.991   0.005   4.230
   43        1.235   3.002   0.006   4.243
   44        1.235   2.991   0.006   4.232
   45        1.239   2.967   0.010   4.216
   46        1.230   3.005   0.005   4.240
   47        1.236   2.960   0.006   4.201
   48        1.239   2.972   0.009   4.220
   49        1.232   3.000   0.005   4.237
   50        1.235   2.988   0.006   4.228
   51        1.237   2.999   0.006   4.242
   52        1.238   2.972   0.010   4.219
   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   3.003   0.005   4.240
   58        1.234   2.992   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   2.942   0.006   4.189
   63        1.239   2.971   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   4.239
   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   2.997   0.007   4.246
   71        1.230   3.006   0.005   4.240
   72        1.233   3.022   0.006   4.261
   73        1.232   2.996   0.005   4.233
   74        1.237   2.999   0.006   4.242
   75        1.232   3.004   0.005   4.241
   76        1.242   2.936   0.006   4.185
   77        1.231   3.005   0.005   4.241
   78        1.242   2.969   0.007   4.218
   79        1.239   2.973   0.009   4.221
   80        1.234   3.001   0.006   4.241
   81        1.235   2.994   0.006   4.235
   82        1.228   2.961   0.004   4.193
   83        1.238   2.972   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   2.947   0.005   4.185
   87        1.229   3.009   0.004   4.242
   88        1.238   2.958   0.006   4.202
   89        1.233   2.995   0.005   4.233
   90        1.229   2.980   0.004   4.213
   91        1.231   3.007   0.005   4.244
   92        1.241   2.960   0.006   4.207
   93        1.231   3.007   0.005   4.242
   94        1.234   2.964   0.007   4.205
   95        1.226   2.981   0.004   4.211
   96        1.243   2.980   0.010   4.233
   97        1.244   2.950   0.011   4.205
   98        1.245   2.958   0.011   4.213
   99        1.244   2.965   0.011   4.219
  100        1.240   2.970   0.010   4.221
  101        1.244   2.918   0.009   4.171
  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        0.146   0.006   0.000   0.153
  111        0.147   0.006   0.000   0.154
  112        0.153   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.150   0.006   0.000   0.156
  115        0.154   0.006   0.000   0.161
  116        0.141   0.004   0.000   0.145
  117        0.123   0.005   0.000   0.128
--------------------------------------------------
tot         108.03  239.05   15.98  363.05
 

 total amount of memory used by VASP MPI-rank0   426139. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12073. 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):     1081.119
                            User time (sec):      890.198
                          System time (sec):      190.921
                         Elapsed time (sec):     1081.451
  
                   Maximum memory used (kb):      947448.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       301771
                          Major page faults:            0
                 Voluntary context switches:        22863