./iterations/neb0_image06_iter64_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  18:54:06
 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  0.302  0.089  0.609-  55 1.63  45 1.63  78 1.64  35 1.64
   4  0.097  0.397  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.090  0.382  0.463-  43 1.59  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  0.342  0.346  0.536-  43 1.64  39 1.64  35 1.65  41 1.67
   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  0.593  0.615-  39 1.61  51 1.63  99 1.64  94 1.66
  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  0.342  0.841  0.539-  57 1.62  51 1.62  55 1.62  59 1.63
  15  0.621  0.173  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.866  0.099  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.809  0.125  0.618-  66 1.64  76 1.65  47 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  0.354  0.536-  72 1.58  74 1.61  70 1.61  66 1.64
  22  0.629  0.679  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.872  0.605  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.812  0.659  0.654-  92 1.62  97 1.64  82 1.67  62 1.68
  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  0.836  0.856  0.546-  90 1.64  82 1.65  88 1.70  86 1.72
  29  0.963  0.389  0.651-  98 1.63  70 1.63  62 1.67  47 1.67
  30  0.538  0.228  0.652-  95 1.60  78 1.63  96 1.66  76 1.68
  31  0.578  0.514  0.716-  95 1.66 100 1.66  92 1.68 101 1.71  94 2.08
  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  0.302  0.185  0.552-   3 1.64   7 1.65
  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  0.353  0.438  0.594-  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 1.67
  42  0.219  0.437  0.194-   6 1.63   4 1.63
  43  0.195  0.407  0.514-   5 1.59   7 1.64
  44  0.264  0.072  0.356-   1 1.63   2 1.63
  45  0.150  0.072  0.637- 111 0.98   3 1.63
  46  0.010  0.147  0.336-  16 1.62   1 1.62
  47  0.898  0.231  0.659-  17 1.65  29 1.67
  48  0.047  0.522  0.110- 104 1.00   4 1.61
  49  0.067  0.529  0.431-   5 1.63   8 1.63
  50  0.305  0.744  0.268-   9 1.63  13 1.63
  51  0.377  0.688  0.562-  14 1.62  10 1.63
  52  0.162  0.765  0.107- 105 0.97  11 1.67
  53  0.140  0.780  0.412-  12 1.62   8 1.62
  54  0.418  0.994  0.268-   2 1.63  13 1.63
  55  0.375  0.945  0.592-  14 1.62   3 1.63
  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  0.921  0.541  0.679-  29 1.67  24 1.68
  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  0.782  0.202  0.556-  21 1.64  17 1.64
  67  0.647  0.239  0.108- 107 0.97  18 1.67
  68  0.655  0.327  0.410-  15 1.63  19 1.63
  69  0.875  0.447  0.284-  23 1.62  20 1.62
  70  0.920  0.429  0.586-  21 1.61  29 1.63
  71  0.972  0.331  0.186-  20 1.62   4 1.62
  72  0.943  0.328  0.487-  21 1.58   5 1.63
  73  0.713  0.407  0.195-  20 1.62  18 1.63
  74  0.703  0.438  0.514-  21 1.61  19 1.63
  75  0.755  0.099  0.360-  15 1.62  16 1.62
  76  0.664  0.110  0.653-  17 1.65  30 1.68
  77  0.505  0.188  0.338-  15 1.62   2 1.62
  78  0.391  0.152  0.662-  30 1.63   3 1.64
  79  0.551  0.491  0.106- 108 1.00  18 1.61
  80  0.584  0.581  0.438-  19 1.62  22 1.62
  81  0.823  0.698  0.252-  23 1.62  27 1.63
  82  0.829  0.719  0.588-  28 1.65  24 1.67
  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  0.879  0.979  0.595-  17 1.66  28 1.72
  87  0.981  0.837  0.183-  27 1.62  11 1.62
  88  0.933  0.831  0.486-  12 1.63  28 1.70
  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  0.662  0.590  0.662-  24 1.62  31 1.68
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.410  0.601  0.675- 117 0.99  10 1.66  31 2.08
  95  0.548  0.353  0.696-  30 1.60  31 1.66
  96  0.540  0.275  0.584- 110 0.98  30 1.66
  97  0.837  0.785  0.699- 112 0.97  24 1.64
  98  0.120  0.369  0.673- 113 0.98  29 1.63
  99  0.168  0.651  0.628- 114 0.98  10 1.64
 100  0.699  0.486  0.765- 115 0.96  31 1.66
 101  0.470  0.583  0.766- 116 0.97  31 1.71
 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  0.611  0.229  0.562-  96 0.98
 111  0.080  0.015  0.619-  45 0.98
 112  0.771  0.860  0.696-  97 0.97
 113  0.148  0.272  0.674-  98 0.98
 114  0.118  0.613  0.661-  99 0.98
 115  0.787  0.531  0.762- 100 0.96
 116  0.515  0.605  0.802- 101 0.97
 117  0.379  0.645  0.712-  94 0.99
 
  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
     0.301921980  0.088833050  0.609120090
     0.096921040  0.397404880  0.149745330
     0.089916880  0.381858980  0.462636230
     0.347960300  0.370746880  0.228698520
     0.342152280  0.345723010  0.536212500
     0.125347140  0.631085870  0.382042970
     0.376103820  0.624155860  0.306731090
     0.322247640  0.592996610  0.614659550
     0.110007700  0.895919560  0.146652340
     0.084778990  0.875891090  0.463632970
     0.356111730  0.871650610  0.228563860
     0.342347180  0.840778370  0.539069910
     0.621287120  0.173096820  0.386798770
     0.865957960  0.098809740  0.308270210
     0.808982320  0.124905840  0.617992790
     0.593157620  0.368907190  0.148607390
     0.596510680  0.424586610  0.461054590
     0.843393330  0.347455170  0.229556220
     0.834793660  0.353669380  0.536187090
     0.628665820  0.678722650  0.385214770
     0.872355410  0.604526520  0.305144270
     0.812052950  0.659315870  0.653927680
     0.600464210  0.869432800  0.147669780
     0.586530870  0.924778820  0.463295060
     0.853490920  0.850206790  0.226504610
     0.836387260  0.855513900  0.545783860
     0.962859500  0.389004820  0.651199210
     0.537793770  0.227861190  0.652261480
     0.578230190  0.513737280  0.716451970
     0.067963660  0.017118220  0.103422470
     0.077878230  0.030636940  0.438558770
     0.297849850  0.242658180  0.268484810
     0.301569570  0.185380470  0.551720560
     0.150793550  0.270577460  0.107671660
     0.152563290  0.278471070  0.415059810
     0.414549870  0.491477590  0.267962230
     0.352606310  0.438267770  0.594407930
     0.461561620  0.310824300  0.184162140
     0.444820840  0.376834910  0.480731430
     0.219094880  0.437408230  0.194477140
     0.195412780  0.406791210  0.513523320
     0.263719420  0.072158670  0.356370560
     0.150021560  0.072030950  0.637423480
     0.010392970  0.146599630  0.336202620
     0.897681540  0.231224770  0.658505630
     0.047168040  0.522236800  0.109785680
     0.067279450  0.528992750  0.431343270
     0.304702730  0.744057370  0.268308350
     0.377391630  0.688298870  0.562335890
     0.162181720  0.764518770  0.106730200
     0.140424710  0.780191060  0.412201340
     0.418134260  0.994148900  0.268375910
     0.374857580  0.944631540  0.591598860
     0.472979340  0.811304180  0.185669740
     0.436220550  0.872142610  0.483714140
     0.229900540  0.936883940  0.192247800
     0.183642920  0.864520400  0.519655290
     0.273463250  0.579271410  0.358498040
     0.025109600  0.644209200  0.327061960
     0.921372670  0.540543480  0.679143370
     0.554352810  0.989716900  0.104591160
     0.571930130  0.082164120  0.441577700
     0.813818180  0.196820070  0.256566700
     0.781689190  0.201546230  0.556474550
     0.646879780  0.238729830  0.108354280
     0.655196980  0.326596900  0.410288960
     0.875465000  0.446794050  0.283635980
     0.920083120  0.429156620  0.585952730
     0.971504110  0.331227680  0.185972760
     0.942843530  0.328401110  0.487203130
     0.712653070  0.407217350  0.194626860
     0.703132870  0.437529110  0.514253720
     0.755190000  0.099409530  0.359906590
     0.663652460  0.110335380  0.653272200
     0.504645980  0.187864810  0.338000330
     0.391195530  0.151856990  0.662176210
     0.550585220  0.490909950  0.105798450
     0.584254040  0.580934560  0.438147600
     0.822542890  0.697598710  0.251507750
     0.829220470  0.718901710  0.587531230
     0.650995670  0.737777510  0.107590430
     0.644828700  0.832632490  0.411010140
     0.885953380  0.946521790  0.281652410
     0.878917260  0.979300590  0.595119780
     0.981491860  0.836529810  0.182945380
     0.933039520  0.830509240  0.486086910
     0.723159970  0.911446640  0.191712540
     0.689590440  0.907237980  0.519196110
     0.772605710  0.623934630  0.359856240
     0.661956690  0.589724510  0.662428880
     0.516571310  0.683355240  0.334295690
     0.410051140  0.601047530  0.675481720
     0.548095810  0.353414330  0.696249380
     0.540056640  0.275110690  0.584373270
     0.836803940  0.785351240  0.699456040
     0.120056220  0.368957070  0.672872830
     0.168121660  0.651189780  0.628311230
     0.699169350  0.486144100  0.765228610
     0.469968130  0.583230200  0.766144270
     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
     0.611288220  0.228676050  0.561738690
     0.080266620  0.015156980  0.619071800
     0.771219940  0.860271960  0.696499550
     0.147886890  0.272296800  0.674221190
     0.118407120  0.612726460  0.660795100
     0.786590090  0.531405480  0.762280120
     0.515201080  0.604643980  0.801892050
     0.379177970  0.644786510  0.711545770

  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
   0.30192198  0.08883305  0.60912009
   0.09692104  0.39740488  0.14974533
   0.08991688  0.38185898  0.46263623
   0.34796030  0.37074688  0.22869852
   0.34215228  0.34572301  0.53621250
   0.12534714  0.63108587  0.38204297
   0.37610382  0.62415586  0.30673109
   0.32224764  0.59299661  0.61465955
   0.11000770  0.89591956  0.14665234
   0.08477899  0.87589109  0.46363297
   0.35611173  0.87165061  0.22856386
   0.34234718  0.84077837  0.53906991
   0.62128712  0.17309682  0.38679877
   0.86595796  0.09880974  0.30827021
   0.80898232  0.12490584  0.61799279
   0.59315762  0.36890719  0.14860739
   0.59651068  0.42458661  0.46105459
   0.84339333  0.34745517  0.22955622
   0.83479366  0.35366938  0.53618709
   0.62866582  0.67872265  0.38521477
   0.87235541  0.60452652  0.30514427
   0.81205295  0.65931587  0.65392768
   0.60046421  0.86943280  0.14766978
   0.58653087  0.92477882  0.46329506
   0.85349092  0.85020679  0.22650461
   0.83638726  0.85551390  0.54578386
   0.96285950  0.38900482  0.65119921
   0.53779377  0.22786119  0.65226148
   0.57823019  0.51373728  0.71645197
   0.06796366  0.01711822  0.10342247
   0.07787823  0.03063694  0.43855877
   0.29784985  0.24265818  0.26848481
   0.30156957  0.18538047  0.55172056
   0.15079355  0.27057746  0.10767166
   0.15256329  0.27847107  0.41505981
   0.41454987  0.49147759  0.26796223
   0.35260631  0.43826777  0.59440793
   0.46156162  0.31082430  0.18416214
   0.44482084  0.37683491  0.48073143
   0.21909488  0.43740823  0.19447714
   0.19541278  0.40679121  0.51352332
   0.26371942  0.07215867  0.35637056
   0.15002156  0.07203095  0.63742348
   0.01039297  0.14659963  0.33620262
   0.89768154  0.23122477  0.65850563
   0.04716804  0.52223680  0.10978568
   0.06727945  0.52899275  0.43134327
   0.30470273  0.74405737  0.26830835
   0.37739163  0.68829887  0.56233589
   0.16218172  0.76451877  0.10673020
   0.14042471  0.78019106  0.41220134
   0.41813426  0.99414890  0.26837591
   0.37485758  0.94463154  0.59159886
   0.47297934  0.81130418  0.18566974
   0.43622055  0.87214261  0.48371414
   0.22990054  0.93688394  0.19224780
   0.18364292  0.86452040  0.51965529
   0.27346325  0.57927141  0.35849804
   0.02510960  0.64420920  0.32706196
   0.92137267  0.54054348  0.67914337
   0.55435281  0.98971690  0.10459116
   0.57193013  0.08216412  0.44157770
   0.81381818  0.19682007  0.25656670
   0.78168919  0.20154623  0.55647455
   0.64687978  0.23872983  0.10835428
   0.65519698  0.32659690  0.41028896
   0.87546500  0.44679405  0.28363598
   0.92008312  0.42915662  0.58595273
   0.97150411  0.33122768  0.18597276
   0.94284353  0.32840111  0.48720313
   0.71265307  0.40721735  0.19462686
   0.70313287  0.43752911  0.51425372
   0.75519000  0.09940953  0.35990659
   0.66365246  0.11033538  0.65327220
   0.50464598  0.18786481  0.33800033
   0.39119553  0.15185699  0.66217621
   0.55058522  0.49090995  0.10579845
   0.58425404  0.58093456  0.43814760
   0.82254289  0.69759871  0.25150775
   0.82922047  0.71890171  0.58753123
   0.65099567  0.73777751  0.10759043
   0.64482870  0.83263249  0.41101014
   0.88595338  0.94652179  0.28165241
   0.87891726  0.97930059  0.59511978
   0.98149186  0.83652981  0.18294538
   0.93303952  0.83050924  0.48608691
   0.72315997  0.91144664  0.19171254
   0.68959044  0.90723798  0.51919611
   0.77260571  0.62393463  0.35985624
   0.66195669  0.58972451  0.66242888
   0.51657131  0.68335524  0.33429569
   0.41005114  0.60104753  0.67548172
   0.54809581  0.35341433  0.69624938
   0.54005664  0.27511069  0.58437327
   0.83680394  0.78535124  0.69945604
   0.12005622  0.36895707  0.67287283
   0.16812166  0.65118978  0.62831123
   0.69916935  0.48614410  0.76522861
   0.46996813  0.58323020  0.76614427
   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
   0.61128822  0.22867605  0.56173869
   0.08026662  0.01515698  0.61907180
   0.77121994  0.86027196  0.69649955
   0.14788689  0.27229680  0.67422119
   0.11840712  0.61272646  0.66079510
   0.78659009  0.53140548  0.76228012
   0.51520108  0.60464398  0.80189205
   0.37917797  0.64478651  0.71154577
 
 position of ions in cartesian coordinates  (Angst):
   1.21357544  1.26638557  9.04507208
   3.60745426  1.20693109  7.19746544
   2.94202439  0.86561767 14.27027055
   0.94442963  3.87244032  3.50818567
   0.87617885  3.72095610 10.83849355
   3.39063651  3.61267624  5.35787574
   3.33404131  3.36883564 12.56221486
   1.22142264  6.14950266  8.95038045
   3.66487598  6.08197443  7.18599782
   3.14008412  5.77834873 14.40004725
   1.07195023  8.73012689  3.43572409
   0.82611361  8.53496307 10.86184486
   3.47006665  8.49364247  5.35472097
   3.33594047  8.19281349 12.62915735
   6.05402051  1.68671081  9.06179781
   8.43817147  0.96283373  7.22205583
   7.88298260  1.21712247 14.47813733
   5.77991766  3.59474971  3.48152638
   5.81259095  4.13730780 10.80143940
   8.21829449  3.38571436  5.37796966
   8.13449656  3.44626761 12.56161956
   6.12592092  6.61369069  9.02468836
   8.50051027  5.89069986  7.14882231
   7.91290380  6.42458482 15.32000843
   5.85111541  8.47203142  3.45956035
   5.71534449  9.01134075 10.85392841
   8.31668864  8.28468703  5.30647752
   8.15002511  8.33640121 12.78644962
   9.38241108  3.79058745 15.25608671
   5.24043459  2.22035235 15.28097323
   5.63446001  5.00602045 16.78480749
   0.66225965  0.16680541  2.42294853
   0.75887039  0.29853615 10.27441452
   2.90234425  2.36453896  6.28997621
   2.93859039  1.80640662 12.92553273
   1.46938061  2.63659336  2.52249720
   1.48662552  2.71351122  9.72388841
   4.03950659  4.78911491  6.27773338
   3.43590872  4.27062140 13.92559877
   4.49760412  3.02877144  4.31449168
   4.33447661  3.67199995 11.26242211
   2.13493062  4.26224576  4.55614820
   1.90416466  3.96390372 12.03066001
   2.56976642  0.70313717  8.34893544
   1.46185809  0.70189263 14.93335331
   0.10127243  1.42851371  7.87644740
   8.74729618  2.25312815 15.42725918
   0.45962048  5.08884249  2.57202378
   0.65559249  5.15467463 10.10537210
   2.96912091  7.25033311  6.28584217
   3.67742481  6.70700444 13.17422528
   1.58035058  7.44971554  2.50044097
   1.36834331  7.60243135  9.65692109
   4.07443403  9.68730501  6.28742494
   3.65273221  9.20479201 13.85978878
   4.60886204  7.90560755  4.34981125
   4.25067263  8.49843668 11.33230008
   2.24022443  9.12929691  4.50391994
   1.78947538  8.42416342 12.17431784
   2.66471342  5.64460599  8.39877736
   0.24467598  6.27738059  7.66230294
   8.97815014  5.26722864 15.91075355
   5.40179117  9.64411818  2.45032823
   5.57307020  0.80063348 10.34514105
   7.93010477  1.91787774  6.01076255
   7.61702961  1.96393096 13.03690769
   6.30340358  2.32625986  2.53848940
   6.38444904  3.18246470  9.61211846
   8.53081111  4.35370420  6.64493298
   8.96558435  4.18183944 13.72751305
   9.46664693  3.22758851  4.35691031
   9.18736907  3.20004550 11.41403902
   6.94431956  3.96805617  4.55965580
   6.85155169  4.26342366 12.04777159
   7.35881302  0.96867827  8.43177642
   6.46684194  1.07514325 15.30465205
   4.91743192  1.83061483  7.91856357
   3.81193443  1.47974310 15.51325235
   5.36507857  4.78358364  2.47861223
   5.69315833  5.66081225 10.26478177
   8.01512113  6.79762506  5.89224308
   8.08018961  7.00520831 13.76449365
   6.34351013  7.18914015  2.52059417
   6.28341720  8.11343742  9.62901404
   8.63301324  9.22321121  6.59846253
   8.56445103  9.54261833 13.94227577
   9.56397076  8.15141416  4.28598582
   9.09183566  8.09274780 11.38788858
   7.04670216  8.88142772  4.49138004
   6.71958992  8.84041719 12.16356032
   7.52851727  6.07981869  8.43059684
   6.45031781  5.74646434 15.51917182
   5.03363615  6.65883213  7.83177245
   3.99566952  5.85679947 15.82496958
   5.34082096  3.44378232 16.31150767
   5.26248472  2.68076660 13.69050997
   8.15408537  7.65271379 16.38663228
   1.16986623  3.59523576 15.76384934
   1.63823125  6.34540160 14.71987444
   6.81292988  4.73714368 17.92753100
   4.57951985  5.68318170 17.94898279
   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
   5.95658803  2.22829261 13.16023427
   0.78214363  0.14769446 14.50341603
   7.51501389  8.38276527 16.31736858
   1.44105718  2.65334715 15.79543829
   1.15379687  5.97060270 15.48089615
   7.66478555  5.17818505 17.85845472
   5.02028419  5.89184443 18.78647034
   3.69483148  6.28300609 16.66986660
 


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


 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   426127. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12061. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 77
  (NGX  = 96   NGY  = 96   NGZ  =240)
  gives a total of  73997 points

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


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


 Maximum index for non-local projection operator         1342
 Maximum index for augmentation-charges         1361 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4239997E+04  (-0.2386335E+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  =     46002.06916586
  -Hartree energ DENC   =    -76108.29924648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.29013510
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.00531829
  eigenvalues    EBANDS =     -1927.11755292
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4239.99709966 eV

  energy without entropy =     4240.00241795  energy(sigma->0) =     4239.99887243


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




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



 eigenvalue-minimisations  :  3366
 total energy-change (2. order) :-0.4667143E+04  (-0.4569595E+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  =     46002.06916586
  -Hartree energ DENC   =    -76108.29924648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.29013510
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02700138
  eigenvalues    EBANDS =     -6594.29309044
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -427.14611818 eV

  energy without entropy =     -427.17311956  energy(sigma->0) =     -427.15511864


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5152992E+03  (-0.5130495E+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  =     46002.06916586
  -Hartree energ DENC   =    -76108.29924648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.29013510
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.08110097
  eigenvalues    EBANDS =     -7109.64638265
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.44531080 eV

  energy without entropy =     -942.52641177  energy(sigma->0) =     -942.47234446


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1233077E+02  (-0.1228453E+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  =     46002.06916586
  -Hartree energ DENC   =    -76108.29924648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.29013510
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.08627225
  eigenvalues    EBANDS =     -7121.98232868
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.77608555 eV

  energy without entropy =     -954.86235781  energy(sigma->0) =     -954.80484297


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.4044470E+00  (-0.4039092E+00)
 number of electron     560.0000194 magnetization 
 augmentation part       51.9062875 magnetization 

 Broyden mixing:
  rms(total) = 0.81154E+01    rms(broyden)= 0.81098E+01
  rms(prec ) = 0.84275E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46002.06916586
  -Hartree energ DENC   =    -76108.29924648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.29013510
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.08363034
  eigenvalues    EBANDS =     -7122.38413379
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.18053257 eV

  energy without entropy =     -955.26416291  energy(sigma->0) =     -955.20840935


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1080579E+03  (-0.4700467E+02)
 number of electron     560.0000165 magnetization 
 augmentation part       42.2757835 magnetization 

 Broyden mixing:
  rms(total) = 0.37528E+01    rms(broyden)= 0.37505E+01
  rms(prec ) = 0.37866E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1335
  1.1335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46002.06916586
  -Hartree energ DENC   =    -77428.05535266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1800.08608448
  PAW double counting   =     45848.14655740   -45451.51475928
  entropy T*S    EENTRO =         0.12171019
  eigenvalues    EBANDS =     -5754.69322517
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.12264820 eV

  energy without entropy =     -847.24435839  energy(sigma->0) =     -847.16321826


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.5063780E+00  (-0.1533532E+01)
 number of electron     560.0000161 magnetization 
 augmentation part       41.5863699 magnetization 

 Broyden mixing:
  rms(total) = 0.14708E+01    rms(broyden)= 0.14705E+01
  rms(prec ) = 0.14989E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2843
  1.2843  1.2843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46002.06916586
  -Hartree energ DENC   =    -77646.59849684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.23431606
  PAW double counting   =     65379.31851208   -64982.39242244
  entropy T*S    EENTRO =         0.01161583
  eigenvalues    EBANDS =     -5546.97613175
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.61627021 eV

  energy without entropy =     -846.62788604  energy(sigma->0) =     -846.62014215


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.3418097E+00  (-0.1191947E+00)
 number of electron     560.0000162 magnetization 
 augmentation part       41.7879525 magnetization 

 Broyden mixing:
  rms(total) = 0.58745E+00    rms(broyden)= 0.58743E+00
  rms(prec ) = 0.60539E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5529
  1.0939  1.0939  2.4710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46002.06916586
  -Hartree energ DENC   =    -77749.99124510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.31067484
  PAW double counting   =     75699.45328928   -75302.54217715
  entropy T*S    EENTRO =         0.01160068
  eigenvalues    EBANDS =     -5447.30293992
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.27446053 eV

  energy without entropy =     -846.28606121  energy(sigma->0) =     -846.27832742


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.6665476E-01  (-0.5239312E-01)
 number of electron     560.0000162 magnetization 
 augmentation part       41.7290424 magnetization 

 Broyden mixing:
  rms(total) = 0.98756E-01    rms(broyden)= 0.98692E-01
  rms(prec ) = 0.11049E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4352
  2.5037  1.2130  1.0981  0.9260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46002.06916586
  -Hartree energ DENC   =    -77876.95602644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.96739005
  PAW double counting   =     83188.50713411   -82792.15155418
  entropy T*S    EENTRO =         0.01166067
  eigenvalues    EBANDS =     -5325.37274683
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.20780577 eV

  energy without entropy =     -846.21946644  energy(sigma->0) =     -846.21169266


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.5053405E-02  (-0.6221926E-02)
 number of electron     560.0000162 magnetization 
 augmentation part       41.6937757 magnetization 

 Broyden mixing:
  rms(total) = 0.67868E-01    rms(broyden)= 0.67851E-01
  rms(prec ) = 0.78050E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3972
  2.5670  1.4820  0.9562  0.9562  1.0244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46002.06916586
  -Hartree energ DENC   =    -77899.79422033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.51733231
  PAW double counting   =     82882.86964390   -82486.51348500
  entropy T*S    EENTRO =         0.01160971
  eigenvalues    EBANDS =     -5303.07996980
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.20275237 eV

  energy without entropy =     -846.21436208  energy(sigma->0) =     -846.20662227


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.6186686E-02  (-0.1680941E-02)
 number of electron     560.0000162 magnetization 
 augmentation part       41.6973018 magnetization 

 Broyden mixing:
  rms(total) = 0.34448E-01    rms(broyden)= 0.34438E-01
  rms(prec ) = 0.45363E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4343
  2.5304  2.0511  1.0085  1.0085  1.0037  1.0037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46002.06916586
  -Hartree energ DENC   =    -77918.72360357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.77823261
  PAW double counting   =     82629.29725401   -82232.85611304
  entropy T*S    EENTRO =         0.01160667
  eigenvalues    EBANDS =     -5284.49027921
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.19656568 eV

  energy without entropy =     -846.20817235  energy(sigma->0) =     -846.20043457


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3878453E-02  (-0.3736033E-03)
 number of electron     560.0000162 magnetization 
 augmentation part       41.6946447 magnetization 

 Broyden mixing:
  rms(total) = 0.13742E-01    rms(broyden)= 0.13737E-01
  rms(prec ) = 0.26040E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5200
  2.9093  2.4978  1.1628  1.1628  0.9285  0.9895  0.9895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46002.06916586
  -Hartree energ DENC   =    -77935.68437811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.91004567
  PAW double counting   =     82298.87843951   -81902.38220080
  entropy T*S    EENTRO =         0.01161156
  eigenvalues    EBANDS =     -5267.71254191
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.19268723 eV

  energy without entropy =     -846.20429879  energy(sigma->0) =     -846.19655775


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.6389401E-03  (-0.4935117E-03)
 number of electron     560.0000162 magnetization 
 augmentation part       41.6982492 magnetization 

 Broyden mixing:
  rms(total) = 0.12478E-01    rms(broyden)= 0.12471E-01
  rms(prec ) = 0.18486E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5282
  2.8638  2.5792  1.6553  1.0592  1.0592  0.9540  1.0274  1.0274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46002.06916586
  -Hartree energ DENC   =    -77956.29457728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03224484
  PAW double counting   =     82135.71182536   -81739.15646849
  entropy T*S    EENTRO =         0.01161828
  eigenvalues    EBANDS =     -5247.28302785
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.19204829 eV

  energy without entropy =     -846.20366657  energy(sigma->0) =     -846.19592105


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.4746672E-02  (-0.3618107E-03)
 number of electron     560.0000162 magnetization 
 augmentation part       41.6973405 magnetization 

 Broyden mixing:
  rms(total) = 0.65001E-02    rms(broyden)= 0.64869E-02
  rms(prec ) = 0.10002E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6156
  3.5107  2.6684  2.1986  1.0078  1.0078  1.1428  1.1428  1.0342  0.8269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46002.06916586
  -Hartree energ DENC   =    -77970.78647564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.06706493
  PAW double counting   =     82222.47693864   -81825.93118197
  entropy T*S    EENTRO =         0.01162503
  eigenvalues    EBANDS =     -5232.82110280
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.19679496 eV

  energy without entropy =     -846.20841999  energy(sigma->0) =     -846.20066997


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.3859801E-02  (-0.9639335E-04)
 number of electron     560.0000162 magnetization 
 augmentation part       41.6950984 magnetization 

 Broyden mixing:
  rms(total) = 0.46794E-02    rms(broyden)= 0.46760E-02
  rms(prec ) = 0.61738E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6726
  4.3706  2.6595  2.3547  1.1417  1.1417  0.9307  1.0322  1.0322  1.0314  1.0314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46002.06916586
  -Hartree energ DENC   =    -77980.26921778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.10856061
  PAW double counting   =     82249.30968156   -81852.76704530
  entropy T*S    EENTRO =         0.01163413
  eigenvalues    EBANDS =     -5223.38060483
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.20065476 eV

  energy without entropy =     -846.21228889  energy(sigma->0) =     -846.20453280


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.1834068E-02  (-0.2266894E-04)
 number of electron     560.0000162 magnetization 
 augmentation part       41.6960679 magnetization 

 Broyden mixing:
  rms(total) = 0.34621E-02    rms(broyden)= 0.34609E-02
  rms(prec ) = 0.43580E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7522
  5.1423  2.7854  2.4204  1.3377  1.3377  1.1816  1.1816  1.0571  1.0571  0.9518
  0.8214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46002.06916586
  -Hartree energ DENC   =    -77983.68119080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.10979360
  PAW double counting   =     82260.92495561   -81864.37967752
  entropy T*S    EENTRO =         0.01163698
  eigenvalues    EBANDS =     -5219.97434356
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.20248883 eV

  energy without entropy =     -846.21412581  energy(sigma->0) =     -846.20636782


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




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



 eigenvalue-minimisations  :  2823
 total energy-change (2. order) :-0.1857424E-02  (-0.9561898E-05)
 number of electron     560.0000162 magnetization 
 augmentation part       41.6952684 magnetization 

 Broyden mixing:
  rms(total) = 0.16936E-02    rms(broyden)= 0.16925E-02
  rms(prec ) = 0.22395E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8133
  6.2738  2.8019  2.4887  1.7043  1.2890  1.2890  1.0228  1.0228  1.0485  1.0485
  0.8853  0.8853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46002.06916586
  -Hartree energ DENC   =    -77985.79962135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.11199492
  PAW double counting   =     82265.37971224   -81868.83645931
  entropy T*S    EENTRO =         0.01163655
  eigenvalues    EBANDS =     -5217.85794614
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.20434625 eV

  energy without entropy =     -846.21598280  energy(sigma->0) =     -846.20822510


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




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



 eigenvalue-minimisations  :  2787
 total energy-change (2. order) :-0.6410910E-03  (-0.4830684E-05)
 number of electron     560.0000162 magnetization 
 augmentation part       41.6954801 magnetization 

 Broyden mixing:
  rms(total) = 0.12169E-02    rms(broyden)= 0.12162E-02
  rms(prec ) = 0.15604E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8332
  6.6895  2.6831  2.6831  2.1510  1.2920  1.2920  1.0208  1.0208  1.0598  1.0598
  1.0927  0.8936  0.8936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46002.06916586
  -Hartree energ DENC   =    -77986.65333002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.11021800
  PAW double counting   =     82263.60387133   -81867.05896707
  entropy T*S    EENTRO =         0.01163876
  eigenvalues    EBANDS =     -5217.00475519
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.20498734 eV

  energy without entropy =     -846.21662610  energy(sigma->0) =     -846.20886693


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




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



 eigenvalue-minimisations  :  2463
 total energy-change (2. order) :-0.4882452E-03  (-0.2713775E-05)
 number of electron     560.0000162 magnetization 
 augmentation part       41.6957208 magnetization 

 Broyden mixing:
  rms(total) = 0.54421E-03    rms(broyden)= 0.54345E-03
  rms(prec ) = 0.78161E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8701
  7.2400  3.3351  2.5818  2.3869  1.3270  1.3270  1.0018  1.0018  1.1257  1.1257
  0.9562  0.9133  0.9292  0.9292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46002.06916586
  -Hartree energ DENC   =    -77986.91657525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.10771835
  PAW double counting   =     82258.66115231   -81862.11498152
  entropy T*S    EENTRO =         0.01163979
  eigenvalues    EBANDS =     -5216.74076611
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.20547559 eV

  energy without entropy =     -846.21711538  energy(sigma->0) =     -846.20935552


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.1981708E-03  (-0.8473219E-06)
 number of electron     560.0000162 magnetization 
 augmentation part       41.6957274 magnetization 

 Broyden mixing:
  rms(total) = 0.45837E-03    rms(broyden)= 0.45821E-03
  rms(prec ) = 0.56495E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9237
  7.7138  3.5681  2.6339  2.5259  1.6257  1.6257  1.0397  1.0397  1.1661  1.1661
  1.0418  1.0418  0.9408  0.8634  0.8634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46002.06916586
  -Hartree energ DENC   =    -77987.10017053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.10625095
  PAW double counting   =     82257.68749622   -81861.14127696
  entropy T*S    EENTRO =         0.01164006
  eigenvalues    EBANDS =     -5216.55595035
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.20567376 eV

  energy without entropy =     -846.21731381  energy(sigma->0) =     -846.20955378


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




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



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) :-0.9476370E-04  (-0.1215856E-05)
 number of electron     560.0000162 magnetization 
 augmentation part       41.6956623 magnetization 

 Broyden mixing:
  rms(total) = 0.38767E-03    rms(broyden)= 0.38740E-03
  rms(prec ) = 0.42323E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9619
  8.0771  4.4064  2.8322  2.4749  2.1602  1.2144  1.2144  1.1374  1.1374  1.0099
  1.0099  1.0949  0.9829  0.8685  0.8849  0.8849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46002.06916586
  -Hartree energ DENC   =    -77987.14387182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.10730517
  PAW double counting   =     82256.58020017   -81860.03372147
  entropy T*S    EENTRO =         0.01164024
  eigenvalues    EBANDS =     -5216.51365766
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.20576852 eV

  energy without entropy =     -846.21740876  energy(sigma->0) =     -846.20964860


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.1537380E-04  (-0.3619068E-06)
 number of electron     560.0000162 magnetization 
 augmentation part       41.6957043 magnetization 

 Broyden mixing:
  rms(total) = 0.28528E-03    rms(broyden)= 0.28521E-03
  rms(prec ) = 0.30400E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8803
  8.0424  4.4434  2.8419  2.4477  2.2504  1.2459  1.2459  0.9901  0.9901  1.1313
  1.1313  1.0976  0.9734  0.8697  0.9205  0.9205  0.4234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46002.06916586
  -Hartree energ DENC   =    -77987.14532949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.10713738
  PAW double counting   =     82256.92402011   -81860.37737576
  entropy T*S    EENTRO =         0.01164020
  eigenvalues    EBANDS =     -5216.51221318
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.20578390 eV

  energy without entropy =     -846.21742409  energy(sigma->0) =     -846.20966396


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




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



 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.2163310E-05  (-0.1126639E-06)
 number of electron     560.0000162 magnetization 
 augmentation part       41.6957043 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46002.06916586
  -Hartree energ DENC   =    -77987.14848758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.10737438
  PAW double counting   =     82257.16443407   -81860.61784312
  entropy T*S    EENTRO =         0.01164016
  eigenvalues    EBANDS =     -5216.50924082
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.20578606 eV

  energy without entropy =     -846.21742622  energy(sigma->0) =     -846.20966611


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




 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 -90.1983       2 -90.2373       3 -90.0694       4 -89.9829       5 -89.9239
       6 -90.2050       7 -90.2713       8 -90.0919       9 -90.1827      10 -90.0454
      11 -89.9623      12 -90.2877      13 -90.1947      14 -90.1562      15 -90.3381
      16 -90.2146      17 -90.9295      18 -89.9962      19 -90.2404      20 -90.1741
      21 -90.2624      22 -90.1271      23 -90.1124      24 -90.3888      25 -89.9811
      26 -90.4063      27 -90.1718      28 -91.1069      29 -90.5925      30 -90.3351
      31 -90.1369      32 -75.4961      33 -76.1790      34 -76.1118      35 -75.9132
      36 -76.5082      37 -75.9917      38 -76.1060      39 -75.7819      40 -76.0683
      41 -76.1308      42 -76.0754      43 -75.6113      44 -76.1084      45 -76.1697
      46 -76.1112      47 -76.4722      48 -75.5208      49 -75.8753      50 -76.0663
      51 -76.0757      52 -76.4914      53 -76.1007      54 -76.1210      55 -76.0786
      56 -76.0599      57 -76.1599      58 -76.0593      59 -76.2391      60 -76.0412
      61 -76.0016      62 -76.3435      63 -75.5263      64 -76.3613      65 -76.0942
      66 -76.6865      67 -76.5546      68 -76.2906      69 -76.0732      70 -76.3667
      71 -76.0776      72 -76.1752      73 -76.0598      74 -76.3507      75 -76.1754
      76 -76.4409      77 -76.2036      78 -76.1038      79 -75.5487      80 -75.9695
      81 -76.0553      82 -76.3338      83 -76.5515      84 -76.0984      85 -76.1156
      86 -76.6553      87 -76.0592      88 -76.3400      89 -76.0463      90 -76.2860
      91 -76.0875      92 -75.7372      93 -76.1053      94 -76.6256      95 -76.0025
      96 -76.2332      97 -76.0364      98 -76.1749      99 -75.9259     100 -75.0951
     101 -75.8061     102 -38.9834     103 -40.7304     104 -39.0217     105 -40.7066
     106 -38.9952     107 -40.7661     108 -39.0264     109 -40.7667     110 -40.2081
     111 -40.1750     112 -40.3449     113 -40.0407     114 -39.9991     115 -39.6310
     116 -39.9677     117 -40.0987
 
 
 
 E-fermi :  -1.7520     XC(G=0):  -6.1279     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1666      2.00000
      2     -21.7678      2.00000
      3     -21.6874      2.00000
      4     -21.5749      2.00000
      5     -21.5416      2.00000
      6     -21.4702      2.00000
      7     -21.4111      2.00000
      8     -21.4067      2.00000
      9     -21.3853      2.00000
     10     -21.3705      2.00000
     11     -21.3624      2.00000
     12     -21.3043      2.00000
     13     -21.2547      2.00000
     14     -21.1549      2.00000
     15     -21.1049      2.00000
     16     -20.9703      2.00000
     17     -20.9483      2.00000
     18     -20.9072      2.00000
     19     -20.8948      2.00000
     20     -20.8762      2.00000
     21     -20.8617      2.00000
     22     -20.8607      2.00000
     23     -20.8123      2.00000
     24     -20.7077      2.00000
     25     -20.5792      2.00000
     26     -20.4751      2.00000
     27     -20.4717      2.00000
     28     -20.4460      2.00000
     29     -20.3958      2.00000
     30     -20.3755      2.00000
     31     -20.3644      2.00000
     32     -20.3584      2.00000
     33     -20.2516      2.00000
     34     -20.1942      2.00000
     35     -20.1733      2.00000
     36     -20.1423      2.00000
     37     -20.1355      2.00000
     38     -20.0895      2.00000
     39     -20.0630      2.00000
     40     -20.0240      2.00000
     41     -19.9751      2.00000
     42     -19.9652      2.00000
     43     -19.9402      2.00000
     44     -19.9329      2.00000
     45     -19.9133      2.00000
     46     -19.8712      2.00000
     47     -19.8532      2.00000
     48     -19.8391      2.00000
     49     -19.8259      2.00000
     50     -19.8115      2.00000
     51     -19.8006      2.00000
     52     -19.7881      2.00000
     53     -19.7759      2.00000
     54     -19.7747      2.00000
     55     -19.7548      2.00000
     56     -19.7510      2.00000
     57     -19.7304      2.00000
     58     -19.7193      2.00000
     59     -19.7125      2.00000
     60     -19.6921      2.00000
     61     -19.6879      2.00000
     62     -19.6766      2.00000
     63     -19.6618      2.00000
     64     -19.6257      2.00000
     65     -19.6243      2.00000
     66     -19.6029      2.00000
     67     -19.5976      2.00000
     68     -19.5649      2.00000
     69     -19.4112      2.00000
     70     -19.2064      2.00000
     71     -11.6128      2.00000
     72     -11.1670      2.00000
     73     -11.0062      2.00000
     74     -10.8637      2.00000
     75     -10.8150      2.00000
     76     -10.7948      2.00000
     77     -10.7699      2.00000
     78     -10.7290      2.00000
     79     -10.6857      2.00000
     80     -10.6485      2.00000
     81     -10.3704      2.00000
     82     -10.0425      2.00000
     83     -10.0306      2.00000
     84     -10.0074      2.00000
     85      -9.8655      2.00000
     86      -9.8152      2.00000
     87      -9.7755      2.00000
     88      -9.7692      2.00000
     89      -9.7445      2.00000
     90      -9.6463      2.00000
     91      -9.5548      2.00000
     92      -9.3770      2.00000
     93      -9.0609      2.00000
     94      -8.9694      2.00000
     95      -8.9386      2.00000
     96      -8.8676      2.00000
     97      -8.8597      2.00000
     98      -8.7850      2.00000
     99      -8.7592      2.00000
    100      -8.6617      2.00000
    101      -8.6523      2.00000
    102      -8.5869      2.00000
    103      -8.5059      2.00000
    104      -8.3269      2.00000
    105      -8.2483      2.00000
    106      -8.1958      2.00000
    107      -8.1362      2.00000
    108      -8.1220      2.00000
    109      -8.0765      2.00000
    110      -8.0758      2.00000
    111      -8.0386      2.00000
    112      -7.9944      2.00000
    113      -7.9869      2.00000
    114      -7.9417      2.00000
    115      -7.9040      2.00000
    116      -7.8932      2.00000
    117      -7.8825      2.00000
    118      -7.8378      2.00000
    119      -7.8164      2.00000
    120      -7.8114      2.00000
    121      -7.7483      2.00000
    122      -7.7042      2.00000
    123      -7.6874      2.00000
    124      -7.6625      2.00000
    125      -7.6403      2.00000
    126      -7.6153      2.00000
    127      -7.5715      2.00000
    128      -7.5533      2.00000
    129      -7.5255      2.00000
    130      -7.4829      2.00000
    131      -7.4595      2.00000
    132      -7.4232      2.00000
    133      -7.4161      2.00000
    134      -7.4073      2.00000
    135      -7.3250      2.00000
    136      -7.2720      2.00000
    137      -7.2422      2.00000
    138      -7.1283      2.00000
    139      -6.9559      2.00000
    140      -6.8593      2.00000
    141      -6.7077      2.00000
    142      -6.3240      2.00000
    143      -6.0130      2.00000
    144      -5.9138      2.00000
    145      -5.7918      2.00000
    146      -5.7439      2.00000
    147      -5.7116      2.00000
    148      -5.6312      2.00000
    149      -5.5439      2.00000
    150      -5.5116      2.00000
    151      -5.4795      2.00000
    152      -5.4626      2.00000
    153      -5.4497      2.00000
    154      -5.4053      2.00000
    155      -5.3954      2.00000
    156      -5.3556      2.00000
    157      -5.3381      2.00000
    158      -5.3141      2.00000
    159      -5.2912      2.00000
    160      -5.2778      2.00000
    161      -5.2311      2.00000
    162      -5.2185      2.00000
    163      -5.2060      2.00000
    164      -5.1855      2.00000
    165      -5.1746      2.00000
    166      -5.1234      2.00000
    167      -5.0732      2.00000
    168      -5.0427      2.00000
    169      -5.0173      2.00000
    170      -4.9896      2.00000
    171      -4.9616      2.00000
    172      -4.9478      2.00000
    173      -4.9099      2.00000
    174      -4.9049      2.00000
    175      -4.8753      2.00000
    176      -4.8627      2.00000
    177      -4.8312      2.00000
    178      -4.8190      2.00000
    179      -4.7922      2.00000
    180      -4.7498      2.00000
    181      -4.7197      2.00000
    182      -4.7018      2.00000
    183      -4.6894      2.00000
    184      -4.6631      2.00000
    185      -4.6420      2.00000
    186      -4.6126      2.00000
    187      -4.6095      2.00000
    188      -4.6025      2.00000
    189      -4.5827      2.00000
    190      -4.5261      2.00000
    191      -4.5065      2.00000
    192      -4.4933      2.00000
    193      -4.4868      2.00000
    194      -4.4512      2.00000
    195      -4.3924      2.00000
    196      -4.3894      2.00000
    197      -4.3828      2.00000
    198      -4.3646      2.00000
    199      -4.3103      2.00000
    200      -4.2984      2.00000
    201      -4.2834      2.00000
    202      -4.2459      2.00000
    203      -4.2333      2.00000
    204      -4.2060      2.00000
    205      -4.2022      2.00000
    206      -4.1759      2.00000
    207      -4.1653      2.00000
    208      -4.1461      2.00000
    209      -4.1179      2.00000
    210      -4.0902      2.00000
    211      -4.0847      2.00000
    212      -4.0427      2.00000
    213      -3.9983      2.00000
    214      -3.9754      2.00000
    215      -3.9577      2.00000
    216      -3.9329      2.00000
    217      -3.9251      2.00000
    218      -3.8912      2.00000
    219      -3.8537      2.00000
    220      -3.8502      2.00000
    221      -3.8313      2.00000
    222      -3.7596      2.00000
    223      -3.7450      2.00000
    224      -3.7260      2.00000
    225      -3.7127      2.00000
    226      -3.7053      2.00000
    227      -3.6830      2.00000
    228      -3.6609      2.00000
    229      -3.6446      2.00000
    230      -3.6201      2.00000
    231      -3.6001      2.00000
    232      -3.5710      2.00000
    233      -3.5364      2.00000
    234      -3.5125      2.00000
    235      -3.4899      2.00000
    236      -3.4778      2.00000
    237      -3.4601      2.00000
    238      -3.4568      2.00000
    239      -3.4451      2.00000
    240      -3.4128      2.00000
    241      -3.3628      2.00000
    242      -3.3511      2.00000
    243      -3.3338      2.00000
    244      -3.2907      2.00000
    245      -3.2709      2.00000
    246      -3.2444      2.00000
    247      -3.2254      2.00000
    248      -3.2167      2.00000
    249      -3.1947      2.00000
    250      -3.1690      2.00000
    251      -3.1466      2.00000
    252      -3.1337      2.00000
    253      -3.1298      2.00000
    254      -3.0793      2.00000
    255      -3.0638      2.00000
    256      -3.0398      2.00000
    257      -3.0338      2.00000
    258      -3.0281      2.00000
    259      -3.0059      2.00000
    260      -2.9862      2.00000
    261      -2.9626      2.00000
    262      -2.9500      2.00000
    263      -2.9241      2.00000
    264      -2.9135      2.00000
    265      -2.8330      2.00000
    266      -2.8188      2.00000
    267      -2.7704      2.00000
    268      -2.7615      2.00000
    269      -2.7562      2.00000
    270      -2.7358      2.00000
    271      -2.6941      2.00000
    272      -2.6260      2.00000
    273      -2.6104      2.00000
    274      -2.5937      2.00000
    275      -2.5629      2.00000
    276      -2.5472      2.00000
    277      -2.5211      2.00000
    278      -2.4565      2.00001
    279      -2.3705      2.00011
    280      -1.9226      2.00489
    281       2.6959     -0.00000
    282       3.0879     -0.00000
    283       3.6737      0.00000
    284       4.0979      0.00000
    285       4.3624      0.00000
    286       4.3903      0.00000
    287       4.4690      0.00000
    288       4.6068      0.00000
    289       4.7017      0.00000
    290       4.8766      0.00000
    291       4.9736      0.00000
    292       5.0882      0.00000
    293       5.1704      0.00000
    294       5.2460      0.00000
    295       5.2742      0.00000
    296       5.3608      0.00000
    297       5.3877      0.00000
    298       5.4426      0.00000
    299       5.5340      0.00000
    300       5.5598      0.00000
    301       5.6690      0.00000
    302       5.7316      0.00000
    303       5.7739      0.00000
    304       5.8834      0.00000
    305       5.8938      0.00000
    306       5.9650      0.00000
    307       6.0225      0.00000
    308       6.0714      0.00000
    309       6.1502      0.00000
    310       6.2095      0.00000
    311       6.2283      0.00000
    312       6.2527      0.00000
    313       6.3436      0.00000
    314       6.3580      0.00000
    315       6.3823      0.00000
    316       6.4248      0.00000
    317       6.4506      0.00000
    318       6.4910      0.00000
    319       6.5089      0.00000
    320       6.5606      0.00000
    321       6.5854      0.00000
    322       6.6263      0.00000
    323       6.6343      0.00000
    324       6.6680      0.00000
    325       6.7022      0.00000
    326       6.7155      0.00000
    327       6.7632      0.00000
    328       6.7964      0.00000
    329       6.8174      0.00000
    330       6.8462      0.00000
    331       6.8698      0.00000
    332       6.9022      0.00000
    333       6.9234      0.00000
    334       6.9696      0.00000
    335       6.9944      0.00000
    336       7.0082      0.00000
    337       7.0680      0.00000
    338       7.0980      0.00000
    339       7.1229      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1442      2.00000
      2     -21.7631      2.00000
      3     -21.6770      2.00000
      4     -21.6092      2.00000
      5     -21.5390      2.00000
      6     -21.5156      2.00000
      7     -21.4479      2.00000
      8     -21.3674      2.00000
      9     -21.3372      2.00000
     10     -21.3193      2.00000
     11     -21.2886      2.00000
     12     -21.2740      2.00000
     13     -21.2669      2.00000
     14     -21.2282      2.00000
     15     -21.2176      2.00000
     16     -21.1786      2.00000
     17     -21.0206      2.00000
     18     -21.0025      2.00000
     19     -20.8451      2.00000
     20     -20.8279      2.00000
     21     -20.8067      2.00000
     22     -20.7370      2.00000
     23     -20.6654      2.00000
     24     -20.6132      2.00000
     25     -20.5889      2.00000
     26     -20.5254      2.00000
     27     -20.5197      2.00000
     28     -20.4627      2.00000
     29     -20.4268      2.00000
     30     -20.3844      2.00000
     31     -20.2643      2.00000
     32     -20.2552      2.00000
     33     -20.2443      2.00000
     34     -20.2210      2.00000
     35     -20.2064      2.00000
     36     -20.1746      2.00000
     37     -20.0936      2.00000
     38     -20.0905      2.00000
     39     -20.0247      2.00000
     40     -19.9899      2.00000
     41     -19.9773      2.00000
     42     -19.9689      2.00000
     43     -19.9561      2.00000
     44     -19.9359      2.00000
     45     -19.8947      2.00000
     46     -19.8893      2.00000
     47     -19.8717      2.00000
     48     -19.8413      2.00000
     49     -19.8339      2.00000
     50     -19.8160      2.00000
     51     -19.8054      2.00000
     52     -19.7960      2.00000
     53     -19.7898      2.00000
     54     -19.7831      2.00000
     55     -19.7710      2.00000
     56     -19.7480      2.00000
     57     -19.7467      2.00000
     58     -19.7336      2.00000
     59     -19.7210      2.00000
     60     -19.7082      2.00000
     61     -19.6998      2.00000
     62     -19.6887      2.00000
     63     -19.6817      2.00000
     64     -19.6216      2.00000
     65     -19.6158      2.00000
     66     -19.6050      2.00000
     67     -19.5954      2.00000
     68     -19.5629      2.00000
     69     -19.4096      2.00000
     70     -19.2075      2.00000
     71     -11.3824      2.00000
     72     -11.2904      2.00000
     73     -11.0315      2.00000
     74     -10.9604      2.00000
     75     -10.8949      2.00000
     76     -10.7225      2.00000
     77     -10.6110      2.00000
     78     -10.5884      2.00000
     79     -10.5782      2.00000
     80     -10.4846      2.00000
     81     -10.4505      2.00000
     82     -10.4414      2.00000
     83     -10.4156      2.00000
     84     -10.1956      2.00000
     85      -9.9938      2.00000
     86      -9.8550      2.00000
     87      -9.8275      2.00000
     88      -9.6179      2.00000
     89      -9.4753      2.00000
     90      -9.2303      2.00000
     91      -9.2025      2.00000
     92      -9.1159      2.00000
     93      -9.1106      2.00000
     94      -9.0826      2.00000
     95      -9.0675      2.00000
     96      -9.0179      2.00000
     97      -8.9609      2.00000
     98      -8.9236      2.00000
     99      -8.8226      2.00000
    100      -8.7671      2.00000
    101      -8.7303      2.00000
    102      -8.5598      2.00000
    103      -8.4000      2.00000
    104      -8.3391      2.00000
    105      -8.3189      2.00000
    106      -8.1805      2.00000
    107      -8.1349      2.00000
    108      -8.0915      2.00000
    109      -8.0744      2.00000
    110      -8.0587      2.00000
    111      -8.0440      2.00000
    112      -7.9971      2.00000
    113      -7.9719      2.00000
    114      -7.9238      2.00000
    115      -7.9055      2.00000
    116      -7.8861      2.00000
    117      -7.8693      2.00000
    118      -7.8356      2.00000
    119      -7.7923      2.00000
    120      -7.7681      2.00000
    121      -7.7099      2.00000
    122      -7.6832      2.00000
    123      -7.6703      2.00000
    124      -7.6589      2.00000
    125      -7.6348      2.00000
    126      -7.5955      2.00000
    127      -7.5888      2.00000
    128      -7.5638      2.00000
    129      -7.5218      2.00000
    130      -7.4978      2.00000
    131      -7.4710      2.00000
    132      -7.4390      2.00000
    133      -7.4300      2.00000
    134      -7.3975      2.00000
    135      -7.3432      2.00000
    136      -7.3288      2.00000
    137      -7.3160      2.00000
    138      -7.1416      2.00000
    139      -6.9426      2.00000
    140      -6.8274      2.00000
    141      -6.6965      2.00000
    142      -6.3708      2.00000
    143      -5.9886      2.00000
    144      -5.8583      2.00000
    145      -5.7980      2.00000
    146      -5.7677      2.00000
    147      -5.7422      2.00000
    148      -5.6072      2.00000
    149      -5.5849      2.00000
    150      -5.5189      2.00000
    151      -5.4809      2.00000
    152      -5.4665      2.00000
    153      -5.4539      2.00000
    154      -5.4120      2.00000
    155      -5.3666      2.00000
    156      -5.3264      2.00000
    157      -5.3216      2.00000
    158      -5.2751      2.00000
    159      -5.2671      2.00000
    160      -5.2350      2.00000
    161      -5.2214      2.00000
    162      -5.1859      2.00000
    163      -5.1811      2.00000
    164      -5.1403      2.00000
    165      -5.1208      2.00000
    166      -5.0972      2.00000
    167      -5.0924      2.00000
    168      -5.0684      2.00000
    169      -5.0496      2.00000
    170      -5.0170      2.00000
    171      -5.0034      2.00000
    172      -4.9899      2.00000
    173      -4.9638      2.00000
    174      -4.9548      2.00000
    175      -4.9005      2.00000
    176      -4.8974      2.00000
    177      -4.8356      2.00000
    178      -4.8317      2.00000
    179      -4.8053      2.00000
    180      -4.7539      2.00000
    181      -4.7451      2.00000
    182      -4.7120      2.00000
    183      -4.6712      2.00000
    184      -4.6616      2.00000
    185      -4.6375      2.00000
    186      -4.6236      2.00000
    187      -4.5980      2.00000
    188      -4.5830      2.00000
    189      -4.5408      2.00000
    190      -4.5248      2.00000
    191      -4.4998      2.00000
    192      -4.4808      2.00000
    193      -4.4599      2.00000
    194      -4.4299      2.00000
    195      -4.3997      2.00000
    196      -4.3638      2.00000
    197      -4.3481      2.00000
    198      -4.3438      2.00000
    199      -4.3084      2.00000
    200      -4.2816      2.00000
    201      -4.2376      2.00000
    202      -4.2195      2.00000
    203      -4.2130      2.00000
    204      -4.1916      2.00000
    205      -4.1743      2.00000
    206      -4.1695      2.00000
    207      -4.1377      2.00000
    208      -4.1100      2.00000
    209      -4.0899      2.00000
    210      -4.0781      2.00000
    211      -4.0559      2.00000
    212      -4.0408      2.00000
    213      -4.0373      2.00000
    214      -4.0147      2.00000
    215      -3.9944      2.00000
    216      -3.9470      2.00000
    217      -3.9292      2.00000
    218      -3.8779      2.00000
    219      -3.8672      2.00000
    220      -3.8567      2.00000
    221      -3.8408      2.00000
    222      -3.8141      2.00000
    223      -3.8072      2.00000
    224      -3.7855      2.00000
    225      -3.7514      2.00000
    226      -3.7037      2.00000
    227      -3.6983      2.00000
    228      -3.6753      2.00000
    229      -3.6599      2.00000
    230      -3.6384      2.00000
    231      -3.6309      2.00000
    232      -3.6008      2.00000
    233      -3.5786      2.00000
    234      -3.5371      2.00000
    235      -3.5156      2.00000
    236      -3.5080      2.00000
    237      -3.4838      2.00000
    238      -3.4551      2.00000
    239      -3.4176      2.00000
    240      -3.3810      2.00000
    241      -3.3365      2.00000
    242      -3.3075      2.00000
    243      -3.2874      2.00000
    244      -3.2652      2.00000
    245      -3.2521      2.00000
    246      -3.2486      2.00000
    247      -3.2102      2.00000
    248      -3.1925      2.00000
    249      -3.1746      2.00000
    250      -3.1551      2.00000
    251      -3.1280      2.00000
    252      -3.1130      2.00000
    253      -3.1085      2.00000
    254      -3.0916      2.00000
    255      -3.0766      2.00000
    256      -3.0443      2.00000
    257      -3.0344      2.00000
    258      -3.0233      2.00000
    259      -2.9947      2.00000
    260      -2.9808      2.00000
    261      -2.9554      2.00000
    262      -2.9171      2.00000
    263      -2.9050      2.00000
    264      -2.8840      2.00000
    265      -2.8636      2.00000
    266      -2.8249      2.00000
    267      -2.8100      2.00000
    268      -2.7826      2.00000
    269      -2.7385      2.00000
    270      -2.7145      2.00000
    271      -2.6701      2.00000
    272      -2.6660      2.00000
    273      -2.6392      2.00000
    274      -2.6066      2.00000
    275      -2.5612      2.00000
    276      -2.5553      2.00000
    277      -2.5475      2.00000
    278      -2.5009      2.00000
    279      -2.3754      2.00010
    280      -1.9183      1.99538
    281       2.9849     -0.00000
    282       3.5206     -0.00000
    283       3.5985      0.00000
    284       3.7868      0.00000
    285       4.0739      0.00000
    286       4.1907      0.00000
    287       4.5220      0.00000
    288       4.6502      0.00000
    289       4.7116      0.00000
    290       4.7416      0.00000
    291       4.8365      0.00000
    292       4.9105      0.00000
    293       5.0611      0.00000
    294       5.1615      0.00000
    295       5.2557      0.00000
    296       5.3991      0.00000
    297       5.4600      0.00000
    298       5.5638      0.00000
    299       5.6138      0.00000
    300       5.6341      0.00000
    301       5.7406      0.00000
    302       5.7560      0.00000
    303       5.8519      0.00000
    304       5.9132      0.00000
    305       5.9456      0.00000
    306       5.9806      0.00000
    307       6.0668      0.00000
    308       6.1123      0.00000
    309       6.1361      0.00000
    310       6.1661      0.00000
    311       6.2129      0.00000
    312       6.2364      0.00000
    313       6.2956      0.00000
    314       6.3496      0.00000
    315       6.3894      0.00000
    316       6.4412      0.00000
    317       6.4651      0.00000
    318       6.5245      0.00000
    319       6.5489      0.00000
    320       6.5890      0.00000
    321       6.6212      0.00000
    322       6.6441      0.00000
    323       6.6754      0.00000
    324       6.7154      0.00000
    325       6.7413      0.00000
    326       6.7912      0.00000
    327       6.8026      0.00000
    328       6.8264      0.00000
    329       6.8516      0.00000
    330       6.8637      0.00000
    331       6.8903      0.00000
    332       6.9130      0.00000
    333       6.9237      0.00000
    334       6.9640      0.00000
    335       6.9716      0.00000
    336       7.0033      0.00000
    337       7.0306      0.00000
    338       7.0405      0.00000
    339       7.0874      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1533      2.00000
      2     -21.7155      2.00000
      3     -21.6516      2.00000
      4     -21.6298      2.00000
      5     -21.5791      2.00000
      6     -21.4880      2.00000
      7     -21.4787      2.00000
      8     -21.3850      2.00000
      9     -21.3277      2.00000
     10     -21.2907      2.00000
     11     -21.2826      2.00000
     12     -21.2611      2.00000
     13     -21.2576      2.00000
     14     -21.2430      2.00000
     15     -21.2224      2.00000
     16     -21.2155      2.00000
     17     -21.0746      2.00000
     18     -20.9807      2.00000
     19     -20.8853      2.00000
     20     -20.8267      2.00000
     21     -20.7479      2.00000
     22     -20.6974      2.00000
     23     -20.6477      2.00000
     24     -20.6011      2.00000
     25     -20.5619      2.00000
     26     -20.5406      2.00000
     27     -20.5248      2.00000
     28     -20.4988      2.00000
     29     -20.4347      2.00000
     30     -20.3925      2.00000
     31     -20.3234      2.00000
     32     -20.2606      2.00000
     33     -20.2484      2.00000
     34     -20.2413      2.00000
     35     -20.2186      2.00000
     36     -20.1513      2.00000
     37     -20.0776      2.00000
     38     -20.0545      2.00000
     39     -20.0170      2.00000
     40     -20.0077      2.00000
     41     -19.9789      2.00000
     42     -19.9500      2.00000
     43     -19.9372      2.00000
     44     -19.9106      2.00000
     45     -19.9004      2.00000
     46     -19.8912      2.00000
     47     -19.8556      2.00000
     48     -19.8379      2.00000
     49     -19.8211      2.00000
     50     -19.8196      2.00000
     51     -19.8083      2.00000
     52     -19.7934      2.00000
     53     -19.7861      2.00000
     54     -19.7734      2.00000
     55     -19.7549      2.00000
     56     -19.7468      2.00000
     57     -19.7437      2.00000
     58     -19.7316      2.00000
     59     -19.6936      2.00000
     60     -19.6891      2.00000
     61     -19.6819      2.00000
     62     -19.6778      2.00000
     63     -19.6711      2.00000
     64     -19.6691      2.00000
     65     -19.6621      2.00000
     66     -19.6501      2.00000
     67     -19.6371      2.00000
     68     -19.5667      2.00000
     69     -19.3991      2.00000
     70     -19.2063      2.00000
     71     -11.4027      2.00000
     72     -11.3404      2.00000
     73     -11.0831      2.00000
     74     -10.9971      2.00000
     75     -10.7484      2.00000
     76     -10.6790      2.00000
     77     -10.6111      2.00000
     78     -10.5339      2.00000
     79     -10.5030      2.00000
     80     -10.4840      2.00000
     81     -10.4433      2.00000
     82     -10.4256      2.00000
     83     -10.3833      2.00000
     84     -10.3552      2.00000
     85      -9.9754      2.00000
     86      -9.9516      2.00000
     87      -9.8658      2.00000
     88      -9.6494      2.00000
     89      -9.3639      2.00000
     90      -9.2128      2.00000
     91      -9.1766      2.00000
     92      -9.1439      2.00000
     93      -9.1187      2.00000
     94      -9.1014      2.00000
     95      -9.0737      2.00000
     96      -9.0494      2.00000
     97      -8.9007      2.00000
     98      -8.8735      2.00000
     99      -8.7736      2.00000
    100      -8.6557      2.00000
    101      -8.5369      2.00000
    102      -8.5142      2.00000
    103      -8.4665      2.00000
    104      -8.4393      2.00000
    105      -8.3568      2.00000
    106      -8.3100      2.00000
    107      -8.2515      2.00000
    108      -8.2100      2.00000
    109      -8.1795      2.00000
    110      -8.1085      2.00000
    111      -8.0369      2.00000
    112      -8.0251      2.00000
    113      -7.9490      2.00000
    114      -7.9246      2.00000
    115      -7.8847      2.00000
    116      -7.8532      2.00000
    117      -7.8414      2.00000
    118      -7.8026      2.00000
    119      -7.7805      2.00000
    120      -7.7542      2.00000
    121      -7.7181      2.00000
    122      -7.7058      2.00000
    123      -7.6754      2.00000
    124      -7.6330      2.00000
    125      -7.6148      2.00000
    126      -7.6085      2.00000
    127      -7.5923      2.00000
    128      -7.5547      2.00000
    129      -7.5396      2.00000
    130      -7.5036      2.00000
    131      -7.4910      2.00000
    132      -7.4747      2.00000
    133      -7.4579      2.00000
    134      -7.3759      2.00000
    135      -7.3574      2.00000
    136      -7.3430      2.00000
    137      -7.2468      2.00000
    138      -7.1323      2.00000
    139      -6.9228      2.00000
    140      -6.8570      2.00000
    141      -6.7108      2.00000
    142      -6.3183      2.00000
    143      -5.9684      2.00000
    144      -5.9208      2.00000
    145      -5.7532      2.00000
    146      -5.6796      2.00000
    147      -5.5749      2.00000
    148      -5.5688      2.00000
    149      -5.5527      2.00000
    150      -5.5271      2.00000
    151      -5.4827      2.00000
    152      -5.4583      2.00000
    153      -5.4332      2.00000
    154      -5.4190      2.00000
    155      -5.3851      2.00000
    156      -5.3823      2.00000
    157      -5.3629      2.00000
    158      -5.3359      2.00000
    159      -5.2844      2.00000
    160      -5.2611      2.00000
    161      -5.2158      2.00000
    162      -5.1763      2.00000
    163      -5.1503      2.00000
    164      -5.1259      2.00000
    165      -5.1176      2.00000
    166      -5.0987      2.00000
    167      -5.0855      2.00000
    168      -5.0371      2.00000
    169      -5.0251      2.00000
    170      -5.0036      2.00000
    171      -4.9894      2.00000
    172      -4.9708      2.00000
    173      -4.9459      2.00000
    174      -4.9226      2.00000
    175      -4.8841      2.00000
    176      -4.8572      2.00000
    177      -4.8411      2.00000
    178      -4.8136      2.00000
    179      -4.7875      2.00000
    180      -4.7794      2.00000
    181      -4.7629      2.00000
    182      -4.7254      2.00000
    183      -4.7149      2.00000
    184      -4.6881      2.00000
    185      -4.6755      2.00000
    186      -4.6560      2.00000
    187      -4.6293      2.00000
    188      -4.6157      2.00000
    189      -4.5821      2.00000
    190      -4.5402      2.00000
    191      -4.5171      2.00000
    192      -4.4983      2.00000
    193      -4.4894      2.00000
    194      -4.4721      2.00000
    195      -4.4329      2.00000
    196      -4.4073      2.00000
    197      -4.3855      2.00000
    198      -4.3742      2.00000
    199      -4.2725      2.00000
    200      -4.2686      2.00000
    201      -4.2287      2.00000
    202      -4.2119      2.00000
    203      -4.2052      2.00000
    204      -4.1870      2.00000
    205      -4.1520      2.00000
    206      -4.1360      2.00000
    207      -4.1213      2.00000
    208      -4.0987      2.00000
    209      -4.0749      2.00000
    210      -4.0514      2.00000
    211      -4.0455      2.00000
    212      -4.0225      2.00000
    213      -4.0093      2.00000
    214      -3.9848      2.00000
    215      -3.9735      2.00000
    216      -3.9473      2.00000
    217      -3.9175      2.00000
    218      -3.9074      2.00000
    219      -3.8868      2.00000
    220      -3.8720      2.00000
    221      -3.8513      2.00000
    222      -3.8228      2.00000
    223      -3.7821      2.00000
    224      -3.7557      2.00000
    225      -3.7373      2.00000
    226      -3.7291      2.00000
    227      -3.6999      2.00000
    228      -3.6867      2.00000
    229      -3.6615      2.00000
    230      -3.6210      2.00000
    231      -3.5923      2.00000
    232      -3.5601      2.00000
    233      -3.5515      2.00000
    234      -3.5430      2.00000
    235      -3.5064      2.00000
    236      -3.5004      2.00000
    237      -3.4572      2.00000
    238      -3.4410      2.00000
    239      -3.4159      2.00000
    240      -3.3696      2.00000
    241      -3.3449      2.00000
    242      -3.2963      2.00000
    243      -3.2809      2.00000
    244      -3.2717      2.00000
    245      -3.2644      2.00000
    246      -3.2572      2.00000
    247      -3.2205      2.00000
    248      -3.2082      2.00000
    249      -3.2006      2.00000
    250      -3.1702      2.00000
    251      -3.1542      2.00000
    252      -3.1445      2.00000
    253      -3.1223      2.00000
    254      -3.1120      2.00000
    255      -3.0764      2.00000
    256      -3.0552      2.00000
    257      -3.0328      2.00000
    258      -3.0302      2.00000
    259      -3.0057      2.00000
    260      -2.9695      2.00000
    261      -2.9645      2.00000
    262      -2.9466      2.00000
    263      -2.9229      2.00000
    264      -2.8949      2.00000
    265      -2.8888      2.00000
    266      -2.8180      2.00000
    267      -2.7986      2.00000
    268      -2.7541      2.00000
    269      -2.7428      2.00000
    270      -2.7122      2.00000
    271      -2.6747      2.00000
    272      -2.6622      2.00000
    273      -2.6464      2.00000
    274      -2.6048      2.00000
    275      -2.5753      2.00000
    276      -2.5502      2.00000
    277      -2.5038      2.00000
    278      -2.4776      2.00000
    279      -2.3998      2.00005
    280      -1.9226      2.00487
    281       3.1827     -0.00000
    282       3.4165     -0.00000
    283       3.5730      0.00000
    284       3.5940      0.00000
    285       4.1088      0.00000
    286       4.1793      0.00000
    287       4.5357      0.00000
    288       4.5956      0.00000
    289       4.6697      0.00000
    290       4.7060      0.00000
    291       4.8436      0.00000
    292       4.9936      0.00000
    293       5.1276      0.00000
    294       5.1895      0.00000
    295       5.2874      0.00000
    296       5.3777      0.00000
    297       5.5439      0.00000
    298       5.5962      0.00000
    299       5.6008      0.00000
    300       5.6626      0.00000
    301       5.7077      0.00000
    302       5.7184      0.00000
    303       5.7676      0.00000
    304       5.8576      0.00000
    305       5.8745      0.00000
    306       5.9528      0.00000
    307       6.0417      0.00000
    308       6.1211      0.00000
    309       6.1618      0.00000
    310       6.1771      0.00000
    311       6.2145      0.00000
    312       6.2881      0.00000
    313       6.3457      0.00000
    314       6.3986      0.00000
    315       6.4404      0.00000
    316       6.4635      0.00000
    317       6.4866      0.00000
    318       6.5081      0.00000
    319       6.5243      0.00000
    320       6.5516      0.00000
    321       6.5692      0.00000
    322       6.6156      0.00000
    323       6.6560      0.00000
    324       6.6738      0.00000
    325       6.6904      0.00000
    326       6.7408      0.00000
    327       6.8091      0.00000
    328       6.8271      0.00000
    329       6.8451      0.00000
    330       6.8721      0.00000
    331       6.9063      0.00000
    332       6.9327      0.00000
    333       6.9527      0.00000
    334       6.9655      0.00000
    335       7.0405      0.00000
    336       7.0509      0.00000
    337       7.0851      0.00000
    338       7.1131      0.00000
    339       7.1342      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1335      2.00000
      2     -21.6932      2.00000
      3     -21.6436      2.00000
      4     -21.5766      2.00000
      5     -21.5454      2.00000
      6     -21.5174      2.00000
      7     -21.4887      2.00000
      8     -21.4480      2.00000
      9     -21.4278      2.00000
     10     -21.4197      2.00000
     11     -21.3326      2.00000
     12     -21.3159      2.00000
     13     -21.2242      2.00000
     14     -21.2136      2.00000
     15     -21.1445      2.00000
     16     -21.1075      2.00000
     17     -21.0086      2.00000
     18     -20.9678      2.00000
     19     -20.9169      2.00000
     20     -20.8322      2.00000
     21     -20.8158      2.00000
     22     -20.7490      2.00000
     23     -20.7007      2.00000
     24     -20.5996      2.00000
     25     -20.5792      2.00000
     26     -20.5575      2.00000
     27     -20.4403      2.00000
     28     -20.4119      2.00000
     29     -20.3841      2.00000
     30     -20.3363      2.00000
     31     -20.3030      2.00000
     32     -20.2700      2.00000
     33     -20.2274      2.00000
     34     -20.1606      2.00000
     35     -20.1381      2.00000
     36     -20.0999      2.00000
     37     -20.0870      2.00000
     38     -20.0759      2.00000
     39     -20.0590      2.00000
     40     -20.0507      2.00000
     41     -20.0267      2.00000
     42     -19.9710      2.00000
     43     -19.9420      2.00000
     44     -19.9291      2.00000
     45     -19.9123      2.00000
     46     -19.8827      2.00000
     47     -19.8735      2.00000
     48     -19.8377      2.00000
     49     -19.8243      2.00000
     50     -19.8123      2.00000
     51     -19.7979      2.00000
     52     -19.7932      2.00000
     53     -19.7896      2.00000
     54     -19.7847      2.00000
     55     -19.7797      2.00000
     56     -19.7510      2.00000
     57     -19.7423      2.00000
     58     -19.7328      2.00000
     59     -19.7288      2.00000
     60     -19.7167      2.00000
     61     -19.6977      2.00000
     62     -19.6788      2.00000
     63     -19.6764      2.00000
     64     -19.6607      2.00000
     65     -19.6537      2.00000
     66     -19.6523      2.00000
     67     -19.6331      2.00000
     68     -19.5644      2.00000
     69     -19.3970      2.00000
     70     -19.2073      2.00000
     71     -11.2099      2.00000
     72     -11.1059      2.00000
     73     -11.0455      2.00000
     74     -11.0101      2.00000
     75     -10.9591      2.00000
     76     -10.8100      2.00000
     77     -10.7671      2.00000
     78     -10.7068      2.00000
     79     -10.5966      2.00000
     80     -10.5817      2.00000
     81     -10.4651      2.00000
     82     -10.3702      2.00000
     83     -10.2458      2.00000
     84     -10.2037      2.00000
     85      -9.9867      2.00000
     86      -9.8539      2.00000
     87      -9.7395      2.00000
     88      -9.6212      2.00000
     89      -9.4415      2.00000
     90      -9.4051      2.00000
     91      -9.3207      2.00000
     92      -9.1585      2.00000
     93      -9.0712      2.00000
     94      -9.0317      2.00000
     95      -9.0121      2.00000
     96      -8.9266      2.00000
     97      -8.8482      2.00000
     98      -8.7861      2.00000
     99      -8.6900      2.00000
    100      -8.6780      2.00000
    101      -8.6312      2.00000
    102      -8.5578      2.00000
    103      -8.4959      2.00000
    104      -8.4724      2.00000
    105      -8.3862      2.00000
    106      -8.3533      2.00000
    107      -8.3239      2.00000
    108      -8.2488      2.00000
    109      -8.1710      2.00000
    110      -8.0759      2.00000
    111      -8.0353      2.00000
    112      -7.9746      2.00000
    113      -7.9669      2.00000
    114      -7.9086      2.00000
    115      -7.8428      2.00000
    116      -7.8187      2.00000
    117      -7.8178      2.00000
    118      -7.7769      2.00000
    119      -7.7626      2.00000
    120      -7.7393      2.00000
    121      -7.7174      2.00000
    122      -7.6960      2.00000
    123      -7.6882      2.00000
    124      -7.6479      2.00000
    125      -7.6310      2.00000
    126      -7.6287      2.00000
    127      -7.5851      2.00000
    128      -7.5784      2.00000
    129      -7.5380      2.00000
    130      -7.5177      2.00000
    131      -7.4828      2.00000
    132      -7.4669      2.00000
    133      -7.4338      2.00000
    134      -7.3888      2.00000
    135      -7.3713      2.00000
    136      -7.3502      2.00000
    137      -7.3323      2.00000
    138      -7.1503      2.00000
    139      -6.9178      2.00000
    140      -6.8162      2.00000
    141      -6.7064      2.00000
    142      -6.3695      2.00000
    143      -5.9875      2.00000
    144      -5.8411      2.00000
    145      -5.7629      2.00000
    146      -5.6293      2.00000
    147      -5.6186      2.00000
    148      -5.5962      2.00000
    149      -5.5811      2.00000
    150      -5.5107      2.00000
    151      -5.4694      2.00000
    152      -5.4524      2.00000
    153      -5.4110      2.00000
    154      -5.4020      2.00000
    155      -5.3713      2.00000
    156      -5.3528      2.00000
    157      -5.3229      2.00000
    158      -5.2991      2.00000
    159      -5.2646      2.00000
    160      -5.2339      2.00000
    161      -5.2222      2.00000
    162      -5.2110      2.00000
    163      -5.1875      2.00000
    164      -5.1450      2.00000
    165      -5.1410      2.00000
    166      -5.1212      2.00000
    167      -5.0810      2.00000
    168      -5.0792      2.00000
    169      -5.0621      2.00000
    170      -5.0296      2.00000
    171      -4.9973      2.00000
    172      -4.9674      2.00000
    173      -4.9366      2.00000
    174      -4.9096      2.00000
    175      -4.8644      2.00000
    176      -4.8462      2.00000
    177      -4.8214      2.00000
    178      -4.8176      2.00000
    179      -4.7931      2.00000
    180      -4.7901      2.00000
    181      -4.7439      2.00000
    182      -4.7349      2.00000
    183      -4.7220      2.00000
    184      -4.7031      2.00000
    185      -4.6932      2.00000
    186      -4.6554      2.00000
    187      -4.6312      2.00000
    188      -4.6136      2.00000
    189      -4.5934      2.00000
    190      -4.5436      2.00000
    191      -4.5356      2.00000
    192      -4.5159      2.00000
    193      -4.4780      2.00000
    194      -4.4331      2.00000
    195      -4.3978      2.00000
    196      -4.3704      2.00000
    197      -4.3309      2.00000
    198      -4.2974      2.00000
    199      -4.2890      2.00000
    200      -4.2596      2.00000
    201      -4.2229      2.00000
    202      -4.1886      2.00000
    203      -4.1817      2.00000
    204      -4.1703      2.00000
    205      -4.1393      2.00000
    206      -4.1341      2.00000
    207      -4.1149      2.00000
    208      -4.0888      2.00000
    209      -4.0835      2.00000
    210      -4.0591      2.00000
    211      -4.0480      2.00000
    212      -4.0365      2.00000
    213      -3.9931      2.00000
    214      -3.9783      2.00000
    215      -3.9544      2.00000
    216      -3.9448      2.00000
    217      -3.9267      2.00000
    218      -3.8989      2.00000
    219      -3.8791      2.00000
    220      -3.8535      2.00000
    221      -3.8432      2.00000
    222      -3.8291      2.00000
    223      -3.7988      2.00000
    224      -3.7898      2.00000
    225      -3.7782      2.00000
    226      -3.7686      2.00000
    227      -3.7229      2.00000
    228      -3.7037      2.00000
    229      -3.6964      2.00000
    230      -3.6616      2.00000
    231      -3.6486      2.00000
    232      -3.6261      2.00000
    233      -3.6030      2.00000
    234      -3.5320      2.00000
    235      -3.5294      2.00000
    236      -3.5037      2.00000
    237      -3.4832      2.00000
    238      -3.4099      2.00000
    239      -3.3965      2.00000
    240      -3.3725      2.00000
    241      -3.3505      2.00000
    242      -3.3440      2.00000
    243      -3.3429      2.00000
    244      -3.2695      2.00000
    245      -3.2373      2.00000
    246      -3.2234      2.00000
    247      -3.2120      2.00000
    248      -3.1821      2.00000
    249      -3.1484      2.00000
    250      -3.1298      2.00000
    251      -3.1148      2.00000
    252      -3.1006      2.00000
    253      -3.0817      2.00000
    254      -3.0790      2.00000
    255      -3.0566      2.00000
    256      -3.0484      2.00000
    257      -3.0293      2.00000
    258      -3.0078      2.00000
    259      -2.9825      2.00000
    260      -2.9775      2.00000
    261      -2.9658      2.00000
    262      -2.9412      2.00000
    263      -2.9294      2.00000
    264      -2.8943      2.00000
    265      -2.8466      2.00000
    266      -2.8230      2.00000
    267      -2.8070      2.00000
    268      -2.8028      2.00000
    269      -2.7915      2.00000
    270      -2.7285      2.00000
    271      -2.6676      2.00000
    272      -2.6629      2.00000
    273      -2.6107      2.00000
    274      -2.6045      2.00000
    275      -2.5964      2.00000
    276      -2.5665      2.00000
    277      -2.5487      2.00000
    278      -2.5325      2.00000
    279      -2.4034      2.00004
    280      -1.9179      1.99454
    281       3.3824     -0.00000
    282       3.7122      0.00000
    283       3.9219      0.00000
    284       3.9746      0.00000
    285       4.0112      0.00000
    286       4.0365      0.00000
    287       4.1741      0.00000
    288       4.2644      0.00000
    289       4.5136      0.00000
    290       4.5977      0.00000
    291       4.6956      0.00000
    292       4.7373      0.00000
    293       4.9589      0.00000
    294       5.0865      0.00000
    295       5.2119      0.00000
    296       5.2480      0.00000
    297       5.3644      0.00000
    298       5.3999      0.00000
    299       5.5326      0.00000
    300       5.5662      0.00000
    301       5.6440      0.00000
    302       5.7227      0.00000
    303       5.8643      0.00000
    304       5.9704      0.00000
    305       6.0504      0.00000
    306       6.1260      0.00000
    307       6.1747      0.00000
    308       6.2446      0.00000
    309       6.2527      0.00000
    310       6.3085      0.00000
    311       6.3942      0.00000
    312       6.4122      0.00000
    313       6.4420      0.00000
    314       6.4654      0.00000
    315       6.4799      0.00000
    316       6.5144      0.00000
    317       6.5449      0.00000
    318       6.5897      0.00000
    319       6.5994      0.00000
    320       6.6261      0.00000
    321       6.6713      0.00000
    322       6.6921      0.00000
    323       6.7359      0.00000
    324       6.7560      0.00000
    325       6.7881      0.00000
    326       6.8196      0.00000
    327       6.8404      0.00000
    328       6.8678      0.00000
    329       6.8736      0.00000
    330       6.8955      0.00000
    331       6.9379      0.00000
    332       6.9451      0.00000
    333       6.9539      0.00000
    334       6.9838      0.00000
    335       7.0038      0.00000
    336       7.0140      0.00000
    337       7.0459      0.00000
    338       7.0955      0.00000
    339       7.1650      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
 19.197  26.788  -0.002  -0.001  -0.001  -0.004  -0.002  -0.002
 26.788  37.387  -0.003  -0.001  -0.001  -0.005  -0.002  -0.003
 -0.002  -0.003   4.281  -0.000   0.000   7.984  -0.000   0.000
 -0.001  -0.001  -0.000   4.281  -0.000  -0.000   7.984  -0.000
 -0.001  -0.001   0.000  -0.000   4.281   0.000  -0.000   7.984
 -0.004  -0.005   7.984  -0.000   0.000  14.901  -0.001   0.000
 -0.002  -0.002  -0.000   7.984  -0.000  -0.001  14.900  -0.001
 -0.002  -0.003   0.000  -0.000   7.984   0.000  -0.001  14.901
 total augmentation occupancy for first ion, spin component:           1
 13.357  -7.078   0.199   0.010   0.075  -0.081  -0.006  -0.033
 -7.078   3.882  -0.117  -0.005  -0.042   0.047   0.003   0.019
  0.199  -0.117   5.980   0.059  -0.118  -1.968  -0.015   0.046
  0.010  -0.005   0.059   6.440   0.021  -0.015  -2.147  -0.009
  0.075  -0.042  -0.118   0.021   5.975   0.046  -0.009  -1.965
 -0.081   0.047  -1.968  -0.015   0.046   0.667   0.005  -0.017
 -0.006   0.003  -0.015  -2.147  -0.009   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.965  -0.017   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   57477.97171 57313.74419-68789.83515    -2.59165   340.17604  -126.80128
  Hartree 67529.79382 67088.86975-56631.48120    31.36560   329.86259   -28.07911
  E(xc)   -2611.06231 -2609.56088 -2610.73860     0.77418    -0.13624    -0.30638
  Local  ************************117528.24405    -4.49823  -671.42102   112.39134
  n-local  -804.19967  -796.23923  -781.86473    -9.61925    -0.84283    -4.31816
  augment   336.77889   331.77896   329.39304    -0.36010     0.17437     3.14995
  Kinetic 10551.49165 10470.15997 10431.06882    -7.21920     2.00886    47.38097
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -16.3252333    -26.0050496    -41.6165763      7.8513465     -0.1782324      3.4173269
  in kB      -11.7581127    -18.7299194    -29.9739910      5.6548667     -0.1283704      2.4613011
  external PRESSURE =     -20.1540077 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
 -----------------------------------------------------------------------------------------------
   0.514E+01 0.111E+02 0.735E+02   -.469E+01 -.103E+02 -.733E+02   -.452E+00 -.745E+00 -.992E-01   -.174E-03 -.227E-03 -.763E-04
   0.225E+01 0.779E+01 0.231E+03   -.239E+01 -.758E+01 -.231E+03   0.727E-01 -.271E+00 -.370E+00   0.271E-04 -.481E-04 0.217E-03
   0.415E+02 0.586E+02 -.455E+03   -.413E+02 -.594E+02 0.455E+03   -.114E+00 0.768E+00 -.440E+00   -.250E-03 -.585E-05 0.332E-03
   0.226E+01 -.920E+01 0.508E+03   -.259E+01 0.119E+02 -.509E+03   0.319E+00 -.269E+01 0.141E+01   0.980E-04 -.263E-03 0.538E-03
   0.196E+02 -.102E+01 -.758E+02   -.167E+02 0.206E+01 0.765E+02   -.304E+01 -.636E+00 -.135E+01   -.270E-03 -.800E-04 -.418E-04
   0.816E+01 0.274E+00 0.375E+03   -.797E+01 -.100E+00 -.375E+03   -.191E+00 -.158E+00 0.237E+00   -.120E-03 -.826E-04 0.577E-03
   -.105E+02 0.102E+02 -.213E+03   0.409E+01 -.756E+01 0.214E+03   0.644E+01 -.259E+01 -.728E+00   -.140E-03 -.184E-03 0.363E-04
   0.229E+00 -.613E-01 0.747E+02   -.347E+00 -.123E+00 -.743E+02   0.885E-02 -.228E-01 -.279E-01   -.808E-04 0.144E-03 -.630E-04
   -.361E+00 0.563E+01 0.228E+03   0.264E+00 -.527E+01 -.227E+03   0.792E-01 -.353E+00 -.306E+00   0.147E-04 0.292E-04 0.218E-03
   0.263E+02 -.617E+02 -.440E+03   -.282E+02 0.612E+02 0.439E+03   0.169E+01 0.553E+00 0.119E+01   -.240E-03 0.509E-04 0.421E-03
   0.304E+01 -.144E+02 0.509E+03   -.328E+01 0.171E+02 -.511E+03   0.246E+00 -.262E+01 0.156E+01   0.607E-04 0.430E-04 0.263E-03
   0.122E+02 0.259E+01 -.103E+03   -.118E+02 -.300E+01 0.103E+03   -.166E+00 0.257E+00 0.722E+00   -.236E-03 0.126E-03 -.129E-03
   0.663E+01 -.218E+01 0.374E+03   -.656E+01 0.217E+01 -.374E+03   -.712E-01 -.321E-01 0.317E+00   -.121E-03 0.133E-03 0.551E-03
   0.281E+01 0.157E+02 -.272E+03   -.203E+01 -.149E+02 0.273E+03   -.650E+00 -.861E+00 -.914E+00   -.191E-04 0.176E-03 -.622E-04
   -.425E+01 -.164E+01 0.807E+02   0.433E+01 0.121E+01 -.811E+02   -.386E-01 0.392E+00 0.185E+00   0.108E-03 -.183E-03 -.935E-04
   -.643E+01 0.638E+01 0.227E+03   0.643E+01 -.608E+01 -.227E+03   0.784E-01 -.318E+00 0.182E+00   -.555E-05 -.671E-04 0.313E-03
   -.415E+02 0.904E+02 -.489E+03   0.388E+02 -.863E+02 0.487E+03   0.279E+01 -.423E+01 0.219E+01   0.952E-04 -.432E-04 0.278E-03
   -.579E+01 -.440E+01 0.511E+03   0.540E+01 0.717E+01 -.512E+03   0.443E+00 -.278E+01 0.152E+01   0.175E-05 -.257E-03 0.474E-03
   0.101E+01 -.157E+02 -.660E+02   -.145E+01 0.169E+02 0.657E+02   0.225E+00 -.404E+00 0.117E+00   0.315E-03 0.279E-04 -.199E-03
   -.126E+01 0.701E+00 0.381E+03   0.130E+01 -.689E+00 -.380E+03   -.147E-01 0.284E-01 -.389E+00   0.134E-03 -.133E-03 0.654E-03
   -.801E+01 -.226E+02 -.228E+03   0.108E+02 0.224E+02 0.227E+03   -.273E+01 0.276E+00 0.140E+01   0.761E-04 -.138E-03 0.113E-03
   -.324E+01 -.846E+01 0.746E+02   0.305E+01 0.751E+01 -.741E+02   0.132E+00 0.892E+00 -.277E+00   0.642E-04 0.599E-04 -.911E-06
   0.354E-01 0.449E+01 0.232E+03   0.328E+00 -.426E+01 -.232E+03   -.304E+00 -.197E+00 0.188E+00   0.897E-05 -.305E-04 0.320E-03
   -.284E+02 -.720E+02 -.461E+03   0.245E+02 0.736E+02 0.466E+03   0.381E+01 -.145E+01 -.500E+01   0.143E-03 0.150E-03 0.274E-03
   -.653E+01 -.675E+01 0.512E+03   0.600E+01 0.953E+01 -.513E+03   0.569E+00 -.278E+01 0.153E+01   0.306E-04 0.110E-03 0.448E-03
   -.448E+01 0.270E+01 -.103E+03   0.352E+01 -.426E+01 0.101E+03   0.130E+01 0.888E+00 0.222E+01   0.281E-03 0.644E-04 -.462E-04
   -.265E+01 -.644E+01 0.385E+03   0.244E+01 0.607E+01 -.385E+03   0.211E+00 0.377E+00 -.133E+00   0.162E-03 0.164E-03 0.615E-03
   -.301E+02 0.192E+02 -.279E+03   0.266E+02 -.193E+02 0.279E+03   0.355E+01 0.216E+00 0.292E+00   -.725E-04 0.141E-03 0.884E-04
   -.235E+02 0.226E+02 -.548E+03   0.272E+02 -.223E+02 0.545E+03   -.367E+01 -.340E+00 0.276E+01   0.162E-04 -.252E-03 0.615E-03
   -.838E+01 0.638E+02 -.568E+03   0.582E+01 -.627E+02 0.566E+03   0.258E+01 -.119E+01 0.266E+01   0.302E-03 -.235E-03 0.601E-03
   0.309E+02 -.285E+02 -.544E+03   -.235E+02 0.268E+02 0.549E+03   -.730E+01 0.162E+01 -.464E+01   0.271E-03 -.277E-03 0.667E-03
   0.762E+02 -.480E+02 0.902E+03   -.961E+02 0.411E+02 -.928E+03   0.198E+02 0.690E+01 0.255E+02   0.121E-03 -.112E-03 0.195E-03
   0.535E+02 -.249E+02 -.116E+03   -.639E+02 0.371E+02 0.129E+03   0.103E+02 -.122E+02 -.130E+02   -.372E-03 -.113E-03 -.991E-04
   0.108E+03 0.541E+01 0.457E+03   -.132E+03 -.713E+01 -.457E+03   0.240E+02 0.175E+01 -.394E+00   -.528E-04 -.114E-03 0.568E-03
   0.813E+02 0.100E+03 -.339E+03   -.895E+02 -.111E+03 0.320E+03   0.830E+01 0.111E+02 0.190E+02   -.198E-03 -.344E-03 0.271E-03
   -.381E+02 0.794E+02 0.863E+03   0.316E+02 -.109E+03 -.848E+03   0.656E+01 0.291E+02 -.146E+02   -.476E-04 -.373E-03 0.209E-03
   -.612E+02 -.284E+02 0.706E+02   0.796E+02 0.379E+02 -.795E+02   -.184E+02 -.978E+01 0.873E+01   -.319E-03 -.213E-03 -.268E-03
   -.858E+02 0.653E+01 0.447E+03   0.107E+03 -.910E+01 -.447E+03   -.211E+02 0.247E+01 -.207E+00   -.636E-04 -.129E-03 0.707E-03
   0.230E+02 -.241E+02 -.616E+03   -.149E+02 0.102E+02 0.632E+03   -.798E+01 0.140E+02 -.165E+02   -.210E-03 0.678E-04 0.517E-03
   0.168E+02 0.975E+02 0.708E+03   -.204E+02 -.120E+03 -.712E+03   0.370E+01 0.230E+02 0.423E+01   -.141E-03 -.145E-03 0.866E-03
   0.590E+02 -.742E+01 -.926E+02   -.728E+02 0.498E+01 0.770E+02   0.134E+02 0.173E+01 0.168E+02   0.292E-03 -.119E-03 -.440E-03
   0.167E+02 -.937E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.173E+01 -.212E+02 -.457E+01   -.240E-03 -.238E-03 0.670E-03
   0.496E+02 -.832E+02 -.321E+03   -.544E+02 0.100E+03 0.338E+03   0.477E+01 -.172E+02 -.164E+02   -.388E-03 -.208E-03 -.241E-03
   -.213E+02 0.976E+02 0.159E+03   0.281E+02 -.119E+03 -.150E+03   -.677E+01 0.217E+02 -.912E+01   -.210E-04 -.947E-04 -.763E-04
   0.799E+02 0.904E+02 -.859E+03   -.831E+02 -.740E+02 0.890E+03   0.321E+01 -.164E+02 -.311E+02   -.440E-03 0.379E-03 0.333E-03
   -.252E+02 -.453E+02 0.302E+03   0.317E+02 0.585E+02 -.313E+03   -.655E+01 -.132E+02 0.105E+02   -.101E-03 -.159E-03 0.159E-03
   -.615E+02 0.117E+03 -.934E+03   0.671E+02 -.125E+03 0.956E+03   -.572E+01 0.803E+01 -.218E+02   -.522E-04 0.159E-03 0.721E-03
   0.895E+02 -.470E+02 0.892E+03   -.116E+03 0.426E+02 -.912E+03   0.262E+02 0.447E+01 0.203E+02   0.375E-03 -.273E-03 0.856E-03
   0.742E+02 -.455E+02 -.691E+02   -.896E+02 0.547E+02 0.784E+02   0.152E+02 -.896E+01 -.980E+01   -.248E-03 0.272E-04 -.280E-03
   0.103E+03 -.307E+00 0.455E+03   -.127E+03 -.116E+01 -.455E+03   0.241E+02 0.153E+01 -.582E+00   -.491E-04 0.206E-03 0.575E-03
   -.735E+02 -.769E+01 -.425E+03   0.918E+02 -.485E+01 0.412E+03   -.183E+02 0.126E+02 0.137E+02   -.492E-04 0.299E-03 0.137E-03
   -.462E+02 0.852E+02 0.860E+03   0.403E+02 -.114E+03 -.844E+03   0.585E+01 0.288E+02 -.160E+02   -.131E-03 0.508E-03 0.529E-03
   -.503E+02 -.412E+02 0.591E+02   0.648E+02 0.518E+02 -.700E+02   -.145E+02 -.105E+02 0.109E+02   -.216E-03 0.306E-03 -.146E-03
   -.893E+02 0.387E+01 0.447E+03   0.111E+03 -.559E+01 -.446E+03   -.219E+02 0.167E+01 -.341E+00   -.682E-04 0.169E-04 0.662E-03
   -.707E+02 0.756E+02 -.703E+03   0.915E+02 -.834E+02 0.720E+03   -.208E+02 0.783E+01 -.170E+02   0.893E-04 0.216E-03 0.208E-03
   0.100E+02 0.949E+02 0.693E+03   -.122E+02 -.118E+03 -.696E+03   0.225E+01 0.232E+02 0.232E+01   -.151E-03 0.359E-03 0.903E-03
   0.445E+02 0.277E+02 -.142E+03   -.557E+02 -.318E+02 0.125E+03   0.115E+02 0.422E+01 0.170E+02   0.193E-03 0.164E-03 -.333E-03
   0.183E+02 -.984E+02 0.647E+03   -.199E+02 0.120E+03 -.643E+03   0.161E+01 -.211E+02 -.392E+01   -.253E-03 0.454E-04 0.564E-03
   0.616E+02 0.839E+01 -.403E+03   -.735E+02 -.654E+01 0.420E+03   0.119E+02 -.182E+01 -.168E+02   -.343E-03 0.179E-03 -.209E-03
   -.355E+02 0.766E+02 0.131E+03   0.449E+02 -.957E+02 -.118E+03   -.934E+01 0.192E+02 -.133E+02   0.361E-05 0.869E-04 -.917E-04
   -.409E+02 -.395E+02 0.345E+03   0.517E+02 0.500E+02 -.361E+03   -.109E+02 -.104E+02 0.158E+02   -.367E-04 0.918E-04 0.250E-03
   -.112E+03 -.644E+02 -.915E+03   0.123E+03 0.714E+02 0.938E+03   -.107E+02 -.710E+01 -.223E+02   0.452E-04 -.514E-03 0.959E-03
   0.688E+02 -.476E+02 0.909E+03   -.902E+02 0.409E+02 -.933E+03   0.214E+02 0.663E+01 0.247E+02   -.304E-04 0.469E-05 0.666E-03
   0.518E+02 -.182E+02 -.119E+03   -.648E+02 0.320E+02 0.134E+03   0.132E+02 -.138E+02 -.145E+02   0.346E-03 -.130E-03 -.242E-03
   0.600E+02 0.410E+02 0.544E+03   -.762E+02 -.519E+02 -.556E+03   0.162E+02 0.109E+02 0.120E+02   0.139E-03 -.121E-03 0.768E-03
   -.166E+02 0.112E+03 -.346E+03   0.656E+01 -.127E+03 0.328E+03   0.998E+01 0.151E+02 0.188E+02   0.415E-03 -.244E-03 0.283E-03
   -.575E+02 0.824E+02 0.855E+03   0.542E+02 -.111E+03 -.839E+03   0.329E+01 0.289E+02 -.167E+02   0.319E-03 -.382E-03 0.365E-03
   -.789E+02 -.450E+02 0.116E+03   0.970E+02 0.565E+02 -.129E+03   -.180E+02 -.115E+02 0.134E+02   0.177E-03 -.202E-03 -.244E-03
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.328E+03   -.714E+01 0.123E+02 -.157E+02   0.583E-04 -.167E-03 0.568E-03
   -.682E+02 -.107E+03 -.490E+03   0.782E+02 0.131E+03 0.484E+03   -.101E+02 -.236E+02 0.613E+01   -.186E-03 -.463E-03 0.501E-03
   -.195E-02 0.701E+02 0.696E+03   0.424E+00 -.869E+02 -.699E+03   -.349E+00 0.168E+02 0.353E+01   0.276E-03 -.187E-03 0.675E-03
   0.983E+01 0.630E+02 -.128E+03   -.142E+02 -.788E+02 0.114E+03   0.544E+01 0.155E+02 0.122E+02   -.396E-03 -.246E-03 0.118E-03
   0.549E+01 -.823E+02 0.642E+03   -.830E+01 0.102E+03 -.637E+03   0.275E+01 -.197E+02 -.503E+01   0.834E-04 -.340E-03 0.916E-03
   -.975E+01 -.146E+03 -.323E+03   0.297E+01 0.167E+03 0.336E+03   0.682E+01 -.213E+02 -.136E+02   0.544E-03 -.192E-03 -.121E-03
   -.313E+02 0.591E+02 0.146E+03   0.365E+02 -.742E+02 -.134E+03   -.525E+01 0.152E+02 -.119E+02   0.345E-04 -.649E-04 0.195E-03
   0.112E+02 0.210E+03 -.906E+03   -.177E+02 -.232E+03 0.922E+03   0.655E+01 0.220E+02 -.159E+02   0.438E-03 0.107E-03 0.525E-03
   -.149E+02 -.616E+02 0.290E+03   0.183E+02 0.778E+02 -.299E+03   -.337E+01 -.163E+02 0.891E+01   0.107E-03 -.870E-04 0.198E-03
   0.751E+02 0.128E+03 -.990E+03   -.870E+02 -.131E+03 0.102E+04   0.118E+02 0.311E+01 -.286E+02   0.144E-03 0.169E-03 0.578E-03
   0.709E+02 -.472E+02 0.904E+03   -.930E+02 0.413E+02 -.928E+03   0.222E+02 0.591E+01 0.238E+02   -.330E-04 -.416E-03 0.112E-02
   0.447E+02 -.585E+02 -.111E+03   -.558E+02 0.707E+02 0.126E+03   0.109E+02 -.121E+02 -.155E+02   0.303E-03 0.112E-03 -.417E-03
   0.623E+02 0.447E+02 0.563E+03   -.782E+02 -.567E+02 -.577E+03   0.159E+02 0.120E+02 0.139E+02   0.152E-03 0.244E-03 0.839E-03
   -.114E+02 0.691E+01 -.490E+03   0.128E+02 -.221E+02 0.480E+03   -.145E+01 0.152E+02 0.974E+01   0.137E-04 0.150E-03 0.151E-03
   -.550E+02 0.820E+02 0.856E+03   0.506E+02 -.111E+03 -.839E+03   0.438E+01 0.289E+02 -.167E+02   0.310E-03 0.498E-03 0.755E-03
   -.612E+02 -.365E+02 0.805E+02   0.763E+02 0.485E+02 -.933E+02   -.151E+02 -.119E+02 0.128E+02   0.144E-03 0.279E-03 -.522E-04
   -.508E+02 0.348E+02 0.358E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.117E+02 -.134E+02   0.958E-04 0.103E-03 0.554E-03
   -.103E+03 0.585E+02 -.648E+03   0.120E+03 -.664E+02 0.656E+03   -.172E+02 0.794E+01 -.814E+01   -.185E-03 0.298E-03 0.978E-04
   0.449E+01 0.491E+02 0.701E+03   -.455E+01 -.641E+02 -.705E+03   0.147E+00 0.150E+02 0.373E+01   0.258E-03 0.352E-03 0.610E-03
   0.474E+02 0.621E+02 -.185E+03   -.618E+02 -.755E+02 0.170E+03   0.135E+02 0.137E+02 0.171E+02   -.177E-03 0.246E-03 -.231E-03
   0.117E+01 -.921E+02 0.655E+03   -.333E+01 0.113E+03 -.651E+03   0.209E+01 -.205E+02 -.404E+01   0.134E-03 0.477E-04 0.754E-03
   0.227E+02 0.157E+02 -.388E+03   -.325E+02 -.914E+01 0.400E+03   0.980E+01 -.661E+01 -.121E+02   0.360E-03 0.182E-03 -.481E-04
   -.363E+02 0.227E+02 0.127E+03   0.460E+02 -.301E+02 -.112E+03   -.974E+01 0.741E+01 -.145E+02   -.291E-04 0.106E-03 0.146E-03
   0.416E+02 -.111E+03 -.639E+03   -.576E+02 0.110E+03 0.620E+03   0.159E+02 0.111E+01 0.182E+02   0.550E-03 -.249E-04 0.797E-03
   -.235E+02 -.528E+02 0.302E+03   0.291E+02 0.659E+02 -.313E+03   -.567E+01 -.131E+02 0.112E+02   0.795E-04 0.120E-03 0.274E-03
   0.675E+02 -.143E+03 -.791E+03   -.488E+02 0.134E+03 0.785E+03   -.189E+02 0.936E+01 0.550E+01   -.220E-03 -.978E-04 0.928E-03
   0.368E+02 0.109E+03 -.913E+03   -.399E+02 -.112E+03 0.927E+03   0.297E+01 0.277E+01 -.143E+02   0.350E-03 -.426E-03 0.109E-02
   -.284E+01 -.620E+01 -.492E+03   -.172E+02 0.306E+02 0.484E+03   0.199E+02 -.242E+02 0.754E+01   0.646E-03 -.446E-03 0.541E-03
   -.939E+02 -.169E+03 -.942E+03   0.125E+03 0.164E+03 0.966E+03   -.307E+02 0.503E+01 -.246E+02   -.187E-03 -.674E-04 0.243E-03
   -.941E+02 0.914E+01 -.920E+03   0.116E+03 0.218E+02 0.930E+03   -.215E+02 -.309E+02 -.102E+02   -.541E-03 -.135E-03 0.148E-02
   0.921E+02 -.158E+03 -.706E+03   -.104E+03 0.185E+03 0.682E+03   0.119E+02 -.263E+02 0.238E+02   -.266E-03 -.149E-03 0.699E-03
   -.109E+03 0.706E+02 -.924E+03   0.949E+02 -.946E+02 0.948E+03   0.140E+02 0.238E+02 -.237E+02   0.427E-03 -.635E-03 0.652E-03
   0.164E+03 -.105E+03 -.878E+03   -.196E+03 0.105E+03 0.867E+03   0.322E+02 -.404E+00 0.119E+02   -.201E-03 -.895E-03 0.258E-03
   -.121E+02 -.496E+02 0.133E+03   0.143E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.535E+00   0.279E-04 0.363E-04 0.286E-04
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.707E+01   -.337E-04 -.862E-04 -.296E-04
   -.197E+02 -.467E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.128E+00   0.956E-04 0.199E-03 0.112E-03
   -.431E+02 -.137E+02 0.210E+03   0.469E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.720E+01   -.102E-03 0.853E-04 0.101E-03
   -.144E+02 -.492E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.478E+00   0.386E-04 0.597E-04 0.764E-04
   -.409E+02 -.152E+02 0.212E+03   0.442E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.254E-04 -.110E-03 0.565E-04
   -.169E+02 -.485E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.328E+00   0.684E-05 0.192E-04 0.157E-03
   -.418E+02 -.148E+02 0.211E+03   0.452E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.456E-04 0.817E-04 0.881E-04
   -.312E+02 0.428E+02 -.290E+02   0.366E+02 -.462E+02 0.247E+02   -.543E+01 0.349E+01 0.440E+01   0.167E-03 -.975E-04 -.197E-04
   0.466E+02 0.544E+02 -.940E+02   -.524E+02 -.590E+02 0.907E+02   0.581E+01 0.463E+01 0.339E+01   0.831E-04 0.194E-03 0.126E-03
   0.509E+02 -.750E+02 -.147E+03   -.561E+02 0.813E+02 0.147E+03   0.531E+01 -.630E+01 0.363E+00   0.120E-03 -.101E-03 0.636E-04
   -.248E+02 0.754E+02 -.160E+03   0.273E+02 -.831E+02 0.161E+03   -.242E+01 0.773E+01 -.376E+00   -.116E-03 0.144E-03 0.194E-03
   0.300E+02 0.335E-02 -.196E+03   -.343E+02 -.293E+01 0.202E+03   0.423E+01 0.298E+01 -.631E+01   0.112E-04 -.346E-04 0.670E-04
   -.884E+02 -.364E+02 -.148E+03   0.965E+02 0.403E+02 0.147E+03   -.766E+01 -.382E+01 0.399E+00   0.149E-04 -.154E-03 0.105E-03
   -.198E+02 -.359E+02 -.192E+03   0.237E+02 0.375E+02 0.200E+03   -.370E+01 -.186E+01 -.734E+01   0.736E-04 -.126E-03 0.696E-04
   0.524E+02 -.675E+02 -.194E+03   -.547E+02 0.707E+02 0.200E+03   0.215E+01 -.321E+01 -.663E+01   -.500E-04 -.549E-04 0.146E-03
 -----------------------------------------------------------------------------------------------
   -.992E+02 -.776E+02 0.616E+02   0.117E-11 -.242E-12 0.261E-11   0.992E+02 0.776E+02 -.616E+02   0.227E-02 -.416E-02 0.349E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.21358      1.26639      9.04507        -0.005569      0.091801      0.147754
      3.60745      1.20693      7.19747        -0.072935     -0.056119      0.006988
      2.94202      0.86562     14.27027         0.101340     -0.053843     -0.079689
      0.94443      3.87244      3.50819        -0.012255     -0.034129      0.054987
      0.87618      3.72096     10.83849        -0.228104      0.412770     -0.593028
      3.39064      3.61268      5.35788        -0.005423      0.015815     -0.000562
      3.33404      3.36884     12.56221         0.051519      0.080432      0.109422
      1.22142      6.14950      8.95038        -0.109403     -0.206925      0.280922
      3.66488      6.08197      7.18600        -0.018090      0.005597      0.122947
      3.14008      5.77835     14.40005        -0.160304      0.042554      0.181128
      1.07195      8.73013      3.43572         0.003023     -0.002417      0.052936
      0.82611      8.53496     10.86184         0.232597     -0.155474      0.016416
      3.47007      8.49364      5.35472        -0.006484     -0.041003     -0.002772
      3.33594      8.19281     12.62916         0.130307     -0.003627     -0.066938
      6.05402      1.68671      9.06180         0.032300     -0.044139     -0.130937
      8.43817      0.96283      7.22206         0.073979     -0.018268     -0.022441
      7.88298      1.21712     14.47814         0.076505     -0.033041     -0.032657
      5.77992      3.59475      3.48153         0.051865     -0.013680      0.066836
      5.81259      4.13731     10.80144        -0.215774      0.838209     -0.182704
      8.21829      3.38571      5.37797         0.024164      0.040438     -0.001348
      8.13450      3.44627     12.56162         0.035862      0.020220     -0.008180
      6.12592      6.61369      9.02469        -0.057474     -0.058586      0.191958
      8.50051      5.89070      7.14882         0.058842      0.032652      0.105231
      7.91290      6.42458     15.32001        -0.025693      0.102907      0.077590
      5.85112      8.47203      3.45956         0.038495     -0.000023      0.083634
      5.71534      9.01134     10.85393         0.344136     -0.671507      0.600145
      8.31669      8.28469      5.30648        -0.000777      0.006294     -0.025522
      8.15003      8.33640     12.78645         0.069795      0.135935     -0.058261
      9.38241      3.79059     15.25609         0.014848     -0.061865     -0.069461
      5.24043      2.22035     15.28097         0.022746     -0.064237     -0.070718
      5.63446      5.00602     16.78481         0.096636     -0.018895      0.114827
      0.66226      0.16681      2.42295        -0.010225     -0.011219     -0.012409
      0.75887      0.29854     10.27441        -0.098217      0.011088     -0.087733
      2.90234      2.36454      6.28998         0.001196      0.027069     -0.003553
      2.93859      1.80641     12.92553         0.030800      0.057131     -0.013430
      1.46938      2.63659      2.52250         0.010001      0.029063     -0.019319
      1.48663      2.71351      9.72389        -0.021920     -0.190298     -0.139093
      4.03951      4.78911      6.27773         0.019869     -0.094523     -0.046553
      3.43591      4.27062     13.92560         0.038249      0.011797      0.126965
      4.49760      3.02877      4.31449         0.043022     -0.020735     -0.028849
      4.33448      3.67200     11.26242        -0.412185     -0.709345      1.154164
      2.13493      4.26225      4.55615        -0.055516      0.021979     -0.019089
      1.90416      3.96390     12.03066        -0.032240     -0.017568     -0.020503
      2.56977      0.70314      8.34894         0.043865     -0.005126     -0.054323
      1.46186      0.70189     14.93335        -0.009524     -0.028680     -0.046021
      0.10127      1.42851      7.87645        -0.049353      0.020230     -0.064322
      8.74730      2.25313     15.42726        -0.077281      0.072723      0.028556
      0.45962      5.08884      2.57202        -0.005696     -0.000054     -0.004495
      0.65559      5.15467     10.10537        -0.253419      0.174652     -0.461042
      2.96912      7.25033      6.28584        -0.016930      0.068143     -0.048083
      3.67742      6.70700     13.17423        -0.026517      0.051918     -0.009406
      1.58035      7.44972      2.50044         0.007638     -0.014445     -0.016143
      1.36834      7.60243      9.65692        -0.024732      0.110313      0.000285
      4.07443      9.68731      6.28742         0.019901     -0.048961     -0.017300
      3.65273      9.20479     13.85979        -0.082690      0.004355      0.071357
      4.60886      7.90561      4.34981         0.032069      0.003332     -0.014402
      4.25067      8.49844     11.33230         0.261837      0.121012     -0.288374
      2.24022      9.12930      4.50392        -0.040789      0.024604     -0.014871
      1.78948      8.42416     12.17432        -0.044259      0.021705      0.013637
      2.66471      5.64461      8.39878         0.070048      0.022187     -0.101112
      0.24468      6.27738      7.66230        -0.025227      0.060180     -0.107171
      8.97815      5.26723     15.91075         0.050185     -0.118821      0.002612
      5.40179      9.64412      2.45033         0.004895     -0.012944     -0.022050
      5.57307      0.80063     10.34514         0.081102     -0.031565      0.204786
      7.93010      1.91788      6.01076        -0.028897      0.042358      0.000191
      7.61703      1.96393     13.03691        -0.032496      0.066528      0.016319
      6.30340      2.32626      2.53849        -0.015261      0.013499     -0.016189
      6.38445      3.18246      9.61212         0.070501     -0.083738      0.145432
      8.53081      4.35370      6.64493        -0.010530     -0.108438     -0.075071
      8.96558      4.18184     13.72751        -0.054527      0.026444      0.019273
      9.46665      3.22759      4.35691         0.073061     -0.025888     -0.040170
      9.18737      3.20005     11.41404         1.076685     -0.332175     -1.730735
      6.94432      3.96806      4.55966        -0.064846      0.016233     -0.026349
      6.85155      4.26342     12.04777         0.046221     -0.026109      0.051605
      7.35881      0.96868      8.43178        -0.072047      0.021468      0.037578
      6.46684      1.07514     15.30465         0.035402     -0.045461      0.051509
      4.91743      1.83061      7.91856         0.045531      0.008770      0.041402
      3.81193      1.47974     15.51325        -0.090859      0.026011      0.083392
      5.36508      4.78358      2.47861        -0.008454      0.010158     -0.041279
      5.69316      5.66081     10.26478        -0.213010      0.079458     -0.384708
      8.01512      6.79763      5.89224        -0.032384      0.056904     -0.036986
      8.08019      7.00521     13.76449        -0.035293     -0.031525     -0.147662
      6.34351      7.18914      2.52059         0.008107      0.007069     -0.019516
      6.28342      8.11344      9.62901        -0.013917      0.095268     -0.109749
      8.63301      9.22321      6.59846         0.008246     -0.045950     -0.020794
      8.56445      9.54262     13.94228         0.032338     -0.016049     -0.020747
      9.56397      8.15141      4.28599         0.081707     -0.023300     -0.027758
      9.09184      8.09275     11.38789        -1.001361      0.326347      2.145507
      7.04670      8.88143      4.49138        -0.081068      0.045047     -0.044728
      6.71959      8.84042     12.16356        -0.000494     -0.038744      0.005547
      7.52852      6.07982      8.43060        -0.003276     -0.015185     -0.050996
      6.45032      5.74646     15.51917        -0.135607      0.190101     -0.082141
      5.03364      6.65883      7.83177        -0.023576      0.016443     -0.091493
      3.99567      5.85680     15.82497        -0.134663     -0.032120     -0.589490
      5.34082      3.44378     16.31151        -0.118003      0.065324     -0.022254
      5.26248      2.68077     13.69051        -0.095792      0.109977     -0.112700
      8.15409      7.65271     16.38663        -0.019086     -0.002018      0.029647
      1.16987      3.59524     15.76385        -0.001649      0.034432      0.019644
      1.63823      6.34540     14.71987         0.104400     -0.090773      0.001024
      6.81293      4.73714     17.92753         0.339124     -0.194954      0.408549
      4.57952      5.68318     17.94898        -0.050305      0.080726      0.078072
      0.96997      1.11061      2.51920         0.001774     -0.015833     -0.005651
      1.91101      2.92067      1.70578         0.005919     -0.015836      0.007554
      0.89969      5.98315      2.57297         0.006584      0.002215      0.000032
      2.01151      7.69841      1.66639        -0.002080     -0.011567      0.025127
      5.73694      0.83651      2.53741         0.004965     -0.011091     -0.020725
      6.67964      2.59178      1.68331         0.003002     -0.010838      0.009500
      5.73957      5.70577      2.54378         0.013946      0.012344     -0.000799
      6.73312      7.44186      1.66745         0.008741     -0.018080      0.019071
      5.95659      2.22829     13.16023        -0.003781      0.029313      0.036887
      0.78214      0.14769     14.50342        -0.053400      0.004300      0.021164
      7.51501      8.38277     16.31737         0.072401      0.038787      0.059765
      1.44106      2.65335     15.79544         0.006031      0.052846      0.004669
      1.15380      5.97060     15.48090         0.000883      0.051688     -0.048464
      7.66479      5.17819     17.85845         0.377591      0.079760     -0.135592
      5.02028      5.89184     18.78647         0.183290     -0.243820      0.051857
      3.69483      6.28301     16.66987        -0.178419     -0.067365     -0.278790
 -----------------------------------------------------------------------------------
    total drift:                                0.076199      0.044541      0.018543


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.2057860603 eV

  energy  without entropy=     -846.2174262153  energy(sigma->0) =     -846.20966611
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.517   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.986   0.502   2.118
    4        0.627   0.982   0.503   2.113
    5        0.625   0.999   0.532   2.155
    6        0.619   0.975   0.509   2.103
    7        0.606   0.929   0.475   2.010
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.627   0.980   0.496   2.103
   11        0.627   0.983   0.505   2.115
   12        0.620   0.982   0.516   2.118
   13        0.619   0.975   0.508   2.102
   14        0.625   0.993   0.522   2.140
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.619   0.948   0.473   2.040
   18        0.629   0.982   0.501   2.112
   19        0.623   0.988   0.520   2.130
   20        0.617   0.981   0.519   2.118
   21        0.636   1.030   0.555   2.220
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.939   0.464   2.022
   25        0.629   0.983   0.500   2.112
   26        0.616   0.967   0.503   2.086
   27        0.617   0.981   0.518   2.116
   28        0.597   0.881   0.423   1.900
   29        0.623   0.955   0.474   2.052
   30        0.623   0.970   0.493   2.086
   31        0.596   0.897   0.444   1.938
   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   4.228
   35        1.236   2.977   0.006   4.219
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.233   2.996   0.005   4.233
   39        1.236   3.004   0.006   4.247
   40        1.235   2.990   0.006   4.230
   41        1.234   2.980   0.005   4.218
   42        1.234   2.991   0.005   4.230
   43        1.238   3.009   0.006   4.253
   44        1.235   2.991   0.006   4.232
   45        1.240   2.970   0.010   4.219
   46        1.230   3.005   0.005   4.240
   47        1.236   2.961   0.006   4.203
   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   2.991   0.006   4.234
   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   2.986   0.007   4.234
   56        1.235   2.991   0.006   4.231
   57        1.232   3.003   0.005   4.241
   58        1.234   2.992   0.005   4.231
   59        1.233   2.995   0.005   4.234
   60        1.236   2.989   0.006   4.230
   61        1.233   3.001   0.005   4.240
   62        1.240   2.953   0.006   4.199
   63        1.239   2.971   0.009   4.220
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.237
   66        1.243   2.989   0.007   4.238
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.231
   69        1.233   3.001   0.005   4.239
   70        1.241   2.996   0.007   4.244
   71        1.230   3.006   0.005   4.240
   72        1.233   3.021   0.006   4.259
   73        1.232   2.996   0.005   4.233
   74        1.238   2.998   0.006   4.242
   75        1.232   3.004   0.005   4.241
   76        1.239   2.954   0.006   4.200
   77        1.231   3.005   0.005   4.241
   78        1.242   2.976   0.007   4.226
   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   2.966   0.004   4.198
   83        1.238   2.972   0.010   4.220
   84        1.233   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.233   2.946   0.005   4.184
   87        1.229   3.009   0.004   4.242
   88        1.238   2.949   0.005   4.193
   89        1.233   2.995   0.005   4.233
   90        1.229   2.981   0.004   4.215
   91        1.231   3.007   0.005   4.244
   92        1.238   2.974   0.006   4.218
   93        1.231   3.007   0.005   4.242
   94        1.237   2.990   0.009   4.235
   95        1.227   2.998   0.004   4.229
   96        1.245   2.981   0.010   4.236
   97        1.245   2.951   0.011   4.207
   98        1.245   2.957   0.011   4.213
   99        1.244   2.958   0.010   4.212
  100        1.242   2.968   0.011   4.221
  101        1.246   2.949   0.011   4.206
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.154
  111        0.148   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        0.156   0.006   0.000   0.163
  116        0.155   0.006   0.000   0.161
  117        0.140   0.006   0.000   0.146
--------------------------------------------------
tot         108.08  239.27   16.07  363.42
 

 total amount of memory used by VASP MPI-rank0   426127. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12061. 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):     1071.887
                            User time (sec):      884.861
                          System time (sec):      187.026
                         Elapsed time (sec):     1071.897
  
                   Maximum memory used (kb):      945308.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       313870
                          Major page faults:            0
                 Voluntary context switches:        22633