iterations/neb0_image08_iter83_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.02  04:35:11
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


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

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

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

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

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

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

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

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.50E-03    0.23E-03    0.29E-06
   0      8     9.919    12.209    0.48E-03    0.23E-03    0.28E-06
   1      7     9.919     4.655    0.17E-03    0.75E-03    0.30E-06
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: No title
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.123  0.131  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.368  0.125  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.302  0.089  0.609-  55 1.62  45 1.63  35 1.64  78 1.64
   4  0.095  0.398  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.088  0.383  0.463-  43 1.59  37 1.62  49 1.63  72 1.63
   6  0.346  0.372  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.342  0.349  0.537-  39 1.63  43 1.64  35 1.65  41 1.67
   8  0.124  0.632  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.374  0.625  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.314  0.597  0.613-  39 1.62  94 1.62  99 1.63  51 1.64
  11  0.108  0.897  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.083  0.877  0.464-  53 1.62  33 1.62  59 1.63  88 1.63
  13  0.354  0.873  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.339  0.842  0.538-  57 1.61  51 1.61  59 1.63  55 1.63
  15  0.619  0.174  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.864  0.100  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.810  0.125  0.618-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.591  0.370  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.595  0.426  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.842  0.348  0.230-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.833  0.354  0.536-  72 1.58  74 1.60  70 1.61  66 1.64
  22  0.627  0.680  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.871  0.606  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.814  0.661  0.654-  92 1.63  97 1.64  82 1.66  62 1.68
  25  0.599  0.870  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.585  0.926  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.852  0.851  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.835  0.857  0.546-  90 1.64  82 1.66  88 1.70  86 1.72
  29  0.964  0.390  0.651-  98 1.62  70 1.63  62 1.67  47 1.68
  30  0.540  0.223  0.653-  95 1.61  78 1.63  96 1.65  76 1.67
  31  0.612  0.495  0.721-  95 1.64  92 1.66 101 1.66 100 1.66
  32  0.066  0.018  0.104- 102 1.00  11 1.61
  33  0.076  0.032  0.439-  12 1.62   1 1.63
  34  0.296  0.244  0.269-   2 1.63   6 1.63
  35  0.304  0.187  0.552-   3 1.64   7 1.65
  36  0.149  0.272  0.108- 103 0.97   4 1.67
  37  0.151  0.280  0.415-   1 1.62   5 1.62
  38  0.413  0.493  0.268-   9 1.62   6 1.63
  39  0.351  0.441  0.595-  10 1.62   7 1.63
  40  0.460  0.312  0.184-   6 1.63  18 1.63
  41  0.443  0.378  0.481-  19 1.62   7 1.67
  42  0.217  0.438  0.195-   6 1.63   4 1.63
  43  0.193  0.406  0.514-   5 1.59   7 1.64
  44  0.262  0.073  0.357-   1 1.63   2 1.63
  45  0.149  0.074  0.637- 111 0.98   3 1.63
  46  0.009  0.148  0.336-  16 1.62   1 1.62
  47  0.896  0.233  0.658-  17 1.65  29 1.68
  48  0.045  0.523  0.110- 104 1.00   4 1.61
  49  0.065  0.530  0.431-   5 1.63   8 1.63
  50  0.303  0.745  0.268-   9 1.63  13 1.63
  51  0.369  0.687  0.559-  14 1.61  10 1.64
  52  0.160  0.766  0.107- 105 0.97  11 1.67
  53  0.139  0.781  0.412-  12 1.62   8 1.62
  54  0.416  0.995  0.269-   2 1.63  13 1.63
  55  0.373  0.944  0.592-   3 1.62  14 1.63
  56  0.471  0.812  0.186-  13 1.63  25 1.63
  57  0.434  0.873  0.484-  14 1.61  26 1.62
  58  0.228  0.938  0.192-  13 1.62  11 1.63
  59  0.181  0.871  0.520-  12 1.63  14 1.63
  60  0.272  0.580  0.359-   8 1.63   9 1.63
  61  0.023  0.645  0.327-  23 1.62   8 1.62
  62  0.927  0.545  0.678-  29 1.67  24 1.68
  63  0.553  0.991  0.105- 106 1.00  25 1.61
  64  0.570  0.083  0.442-  26 1.62  15 1.63
  65  0.812  0.198  0.257-  16 1.62  20 1.62
  66  0.780  0.202  0.557-  21 1.64  17 1.64
  67  0.645  0.240  0.108- 107 0.97  18 1.67
  68  0.653  0.328  0.410-  15 1.63  19 1.63
  69  0.874  0.448  0.284-  23 1.62  20 1.62
  70  0.916  0.431  0.586-  21 1.61  29 1.63
  71  0.970  0.332  0.186-  20 1.62   4 1.62
  72  0.941  0.329  0.487-  21 1.58   5 1.63
  73  0.711  0.408  0.195-  20 1.62  18 1.63
  74  0.701  0.438  0.515-  21 1.60  19 1.63
  75  0.753  0.100  0.360-  15 1.62  16 1.62
  76  0.664  0.106  0.653-  17 1.65  30 1.67
  77  0.503  0.189  0.338-  15 1.62   2 1.62
  78  0.391  0.152  0.663-  30 1.63   3 1.64
  79  0.549  0.492  0.106- 108 1.00  18 1.61
  80  0.582  0.582  0.438-  19 1.62  22 1.62
  81  0.821  0.699  0.252-  23 1.62  27 1.63
  82  0.824  0.720  0.588-  28 1.66  24 1.66
  83  0.649  0.739  0.108- 109 0.97  25 1.66
  84  0.643  0.834  0.411-  26 1.62  22 1.62
  85  0.884  0.948  0.282-  16 1.62  27 1.63
  86  0.881  0.980  0.595-  17 1.66  28 1.72
  87  0.980  0.838  0.183-  27 1.62  11 1.62
  88  0.931  0.832  0.486-  12 1.63  28 1.70
  89  0.721  0.912  0.192-  27 1.62  25 1.63
  90  0.688  0.908  0.519-  28 1.64  26 1.66
  91  0.771  0.625  0.360-  22 1.61  23 1.62
  92  0.668  0.584  0.666-  24 1.63  31 1.66
  93  0.515  0.684  0.334-  22 1.62   9 1.62
  94  0.402  0.616  0.672- 117 0.96  10 1.62
  95  0.556  0.345  0.699-  30 1.61  31 1.64
  96  0.540  0.278  0.586- 110 0.98  30 1.65
  97  0.837  0.786  0.700- 112 0.97  24 1.64
  98  0.121  0.369  0.672- 113 0.98  29 1.62
  99  0.156  0.649  0.622- 114 0.98  10 1.63
 100  0.742  0.453  0.764- 115 0.97  31 1.66
 101  0.504  0.574  0.765- 116 0.97  31 1.66
 102  0.098  0.115  0.108-  32 1.00
 103  0.194  0.301  0.073-  36 0.97
 104  0.090  0.615  0.110-  48 1.00
 105  0.205  0.791  0.071-  52 0.97
 106  0.587  0.087  0.108-  63 1.00
 107  0.684  0.267  0.072-  67 0.97
 108  0.587  0.587  0.109-  79 1.00
 109  0.689  0.765  0.071-  83 0.97
 110  0.611  0.234  0.563-  96 0.98
 111  0.079  0.016  0.619-  45 0.98
 112  0.774  0.863  0.698-  97 0.97
 113  0.148  0.272  0.674-  98 0.98
 114  0.108  0.618  0.656-  99 0.98
 115  0.815  0.520  0.766- 100 0.97
 116  0.539  0.571  0.804- 101 0.97
 117  0.368  0.662  0.705-  94 0.96
 
  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)
     0.122708210  0.131003010  0.386224280
     0.368377360  0.124901560  0.307360020
     0.302440620  0.089236200  0.609145110
     0.095087420  0.398446480  0.149884770
     0.088083260  0.382900580  0.462775670
     0.346126680  0.371788480  0.228837960
     0.341549190  0.348923560  0.537006580
     0.123513520  0.632127470  0.382182410
     0.374270200  0.625197460  0.306870530
     0.313873960  0.596749610  0.613293420
     0.108174080  0.896961160  0.146791780
     0.082945370  0.876932690  0.463772410
     0.354278110  0.872692210  0.228703300
     0.339311620  0.842484880  0.538487050
     0.619453500  0.174138420  0.386938210
     0.864124340  0.099851340  0.308409650
     0.809610320  0.124808570  0.617878390
     0.591324000  0.369948790  0.148746830
     0.594677060  0.425628210  0.461194030
     0.841559710  0.348496770  0.229695660
     0.832699070  0.354339340  0.536184960
     0.626832200  0.679764250  0.385354210
     0.870521790  0.605568120  0.305283710
     0.813792550  0.660870140  0.654045480
     0.598630590  0.870474400  0.147809220
     0.584697250  0.925820420  0.463434500
     0.851657300  0.851248390  0.226644050
     0.834715710  0.856747380  0.545568860
     0.963548900  0.390448830  0.650793000
     0.539612530  0.223462980  0.653137100
     0.611732660  0.494532820  0.721266420
     0.066130040  0.018159820  0.103561910
     0.076044610  0.031678540  0.438698210
     0.296016230  0.243699780  0.268624250
     0.304286350  0.187334480  0.552143530
     0.148959930  0.271619060  0.107811100
     0.150729670  0.279512670  0.415199250
     0.412716250  0.492519190  0.268101670
     0.350906210  0.440881730  0.595005230
     0.459728000  0.311865900  0.184301580
     0.442987220  0.377876510  0.480870870
     0.217261260  0.438449830  0.194616580
     0.192728530  0.405642960  0.514219860
     0.261885800  0.073200270  0.356510000
     0.149439640  0.073511180  0.636789630
     0.008559350  0.147641230  0.336342060
     0.895811070  0.233355420  0.658480630
     0.045334420  0.523278400  0.109925120
     0.065445830  0.530034350  0.431482710
     0.302869110  0.745098970  0.268447790
     0.368645990  0.687264340  0.558875900
     0.160348100  0.765560370  0.106869640
     0.138591090  0.781232660  0.412340780
     0.416300640  0.995190500  0.268515350
     0.373062880  0.944037420  0.592021650
     0.471145720  0.812345780  0.185809180
     0.434386930  0.873184210  0.483853580
     0.228066920  0.937925540  0.192387240
     0.180645280  0.870911470  0.519944260
     0.271629630  0.580313010  0.358637480
     0.023275980  0.645250800  0.327201400
     0.927462330  0.544595720  0.678176300
     0.552519190  0.990758500  0.104730600
     0.570096510  0.083205720  0.441717140
     0.811984560  0.197861670  0.256706140
     0.779708000  0.202354510  0.556780990
     0.645046160  0.239771430  0.108493720
     0.653363360  0.327638500  0.410428400
     0.873631380  0.447835650  0.283775420
     0.915799800  0.430934690  0.586180670
     0.969670490  0.332269280  0.186112200
     0.941009910  0.329442710  0.487342570
     0.710819450  0.408258950  0.194766300
     0.700791120  0.437699030  0.514600510
     0.753356380  0.100451130  0.360046030
     0.664444310  0.105541880  0.653120800
     0.502812360  0.188906410  0.338139770
     0.390628490  0.152163320  0.662863780
     0.548751600  0.491951550  0.105937890
     0.582420420  0.581976160  0.438287040
     0.820709270  0.698640310  0.251647190
     0.823727800  0.720008300  0.587504460
     0.649162050  0.738819110  0.107729870
     0.642995080  0.833674090  0.411149580
     0.884119760  0.947563390  0.281791850
     0.880629010  0.979973340  0.594729960
     0.979658240  0.837571410  0.183084820
     0.931205900  0.831550840  0.486226350
     0.721326350  0.912488240  0.191851980
     0.687825810  0.908466890  0.519442340
     0.770772090  0.624976230  0.359995680
     0.667522970  0.583834870  0.665774480
     0.514737690  0.684396840  0.334435130
     0.401714100  0.616278770  0.671689550
     0.555936490  0.345057250  0.699213770
     0.540081800  0.278240660  0.586434640
     0.837280420  0.785970130  0.699994550
     0.120577690  0.369096990  0.672389340
     0.155949600  0.648916100  0.622279150
     0.741506640  0.452958870  0.764091740
     0.503995500  0.574244220  0.765237480
     0.097708310  0.115016470  0.107670390
     0.194281350  0.300771950  0.072949800
     0.090496510  0.615055630  0.109965350
     0.204595300  0.791082100  0.071268450
     0.586913040  0.086887250  0.108447700
     0.683656500  0.267020260  0.071990670
     0.587183350  0.586589550  0.108719710
     0.689145210  0.764754320  0.071313980
     0.611260530  0.233536990  0.563206640
     0.079363990  0.016336170  0.618658240
     0.773905550  0.862748150  0.697730540
     0.147983670  0.272406180  0.673714830
     0.107547300  0.618342020  0.656480850
     0.815167790  0.520052740  0.766493840
     0.538670460  0.570977470  0.804020330
     0.368318320  0.662115780  0.705223530

  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) 
   0.12270821  0.13100301  0.38622428
   0.36837736  0.12490156  0.30736002
   0.30244062  0.08923620  0.60914511
   0.09508742  0.39844648  0.14988477
   0.08808326  0.38290058  0.46277567
   0.34612668  0.37178848  0.22883796
   0.34154919  0.34892356  0.53700658
   0.12351352  0.63212747  0.38218241
   0.37427020  0.62519746  0.30687053
   0.31387396  0.59674961  0.61329342
   0.10817408  0.89696116  0.14679178
   0.08294537  0.87693269  0.46377241
   0.35427811  0.87269221  0.22870330
   0.33931162  0.84248488  0.53848705
   0.61945350  0.17413842  0.38693821
   0.86412434  0.09985134  0.30840965
   0.80961032  0.12480857  0.61787839
   0.59132400  0.36994879  0.14874683
   0.59467706  0.42562821  0.46119403
   0.84155971  0.34849677  0.22969566
   0.83269907  0.35433934  0.53618496
   0.62683220  0.67976425  0.38535421
   0.87052179  0.60556812  0.30528371
   0.81379255  0.66087014  0.65404548
   0.59863059  0.87047440  0.14780922
   0.58469725  0.92582042  0.46343450
   0.85165730  0.85124839  0.22664405
   0.83471571  0.85674738  0.54556886
   0.96354890  0.39044883  0.65079300
   0.53961253  0.22346298  0.65313710
   0.61173266  0.49453282  0.72126642
   0.06613004  0.01815982  0.10356191
   0.07604461  0.03167854  0.43869821
   0.29601623  0.24369978  0.26862425
   0.30428635  0.18733448  0.55214353
   0.14895993  0.27161906  0.10781110
   0.15072967  0.27951267  0.41519925
   0.41271625  0.49251919  0.26810167
   0.35090621  0.44088173  0.59500523
   0.45972800  0.31186590  0.18430158
   0.44298722  0.37787651  0.48087087
   0.21726126  0.43844983  0.19461658
   0.19272853  0.40564296  0.51421986
   0.26188580  0.07320027  0.35651000
   0.14943964  0.07351118  0.63678963
   0.00855935  0.14764123  0.33634206
   0.89581107  0.23335542  0.65848063
   0.04533442  0.52327840  0.10992512
   0.06544583  0.53003435  0.43148271
   0.30286911  0.74509897  0.26844779
   0.36864599  0.68726434  0.55887590
   0.16034810  0.76556037  0.10686964
   0.13859109  0.78123266  0.41234078
   0.41630064  0.99519050  0.26851535
   0.37306288  0.94403742  0.59202165
   0.47114572  0.81234578  0.18580918
   0.43438693  0.87318421  0.48385358
   0.22806692  0.93792554  0.19238724
   0.18064528  0.87091147  0.51994426
   0.27162963  0.58031301  0.35863748
   0.02327598  0.64525080  0.32720140
   0.92746233  0.54459572  0.67817630
   0.55251919  0.99075850  0.10473060
   0.57009651  0.08320572  0.44171714
   0.81198456  0.19786167  0.25670614
   0.77970800  0.20235451  0.55678099
   0.64504616  0.23977143  0.10849372
   0.65336336  0.32763850  0.41042840
   0.87363138  0.44783565  0.28377542
   0.91579980  0.43093469  0.58618067
   0.96967049  0.33226928  0.18611220
   0.94100991  0.32944271  0.48734257
   0.71081945  0.40825895  0.19476630
   0.70079112  0.43769903  0.51460051
   0.75335638  0.10045113  0.36004603
   0.66444431  0.10554188  0.65312080
   0.50281236  0.18890641  0.33813977
   0.39062849  0.15216332  0.66286378
   0.54875160  0.49195155  0.10593789
   0.58242042  0.58197616  0.43828704
   0.82070927  0.69864031  0.25164719
   0.82372780  0.72000830  0.58750446
   0.64916205  0.73881911  0.10772987
   0.64299508  0.83367409  0.41114958
   0.88411976  0.94756339  0.28179185
   0.88062901  0.97997334  0.59472996
   0.97965824  0.83757141  0.18308482
   0.93120590  0.83155084  0.48622635
   0.72132635  0.91248824  0.19185198
   0.68782581  0.90846689  0.51944234
   0.77077209  0.62497623  0.35999568
   0.66752297  0.58383487  0.66577448
   0.51473769  0.68439684  0.33443513
   0.40171410  0.61627877  0.67168955
   0.55593649  0.34505725  0.69921377
   0.54008180  0.27824066  0.58643464
   0.83728042  0.78597013  0.69999455
   0.12057769  0.36909699  0.67238934
   0.15594960  0.64891610  0.62227915
   0.74150664  0.45295887  0.76409174
   0.50399550  0.57424422  0.76523748
   0.09770831  0.11501647  0.10767039
   0.19428135  0.30077195  0.07294980
   0.09049651  0.61505563  0.10996535
   0.20459530  0.79108210  0.07126845
   0.58691304  0.08688725  0.10844770
   0.68365650  0.26702026  0.07199067
   0.58718335  0.58658955  0.10871971
   0.68914521  0.76475432  0.07131398
   0.61126053  0.23353699  0.56320664
   0.07936399  0.01633617  0.61865824
   0.77390555  0.86274815  0.69773054
   0.14798367  0.27240618  0.67371483
   0.10754730  0.61834202  0.65648085
   0.81516779  0.52005274  0.76649384
   0.53867046  0.57097747  0.80402033
   0.36831832  0.66211578  0.70522353
 
 position of ions in cartesian coordinates  (Angst):
   1.19570806  1.27653525  9.04833884
   3.58958688  1.21708077  7.20073219
   2.94707818  0.86954609 14.27085671
   0.92656225  3.88259000  3.51145243
   0.85831147  3.73110578 10.84176031
   3.37276913  3.62282592  5.36114250
   3.32816460  3.40002282 12.58081831
   1.20355526  6.15965235  8.95364720
   3.64700860  6.09212411  7.18926458
   3.05848831  5.81491916 14.36804199
   1.05408285  8.74027657  3.43899085
   0.80824623  8.54511275 10.86511161
   3.45219927  8.50379216  5.35798773
   3.30636100  8.20944227 12.61550229
   6.03615313  1.69686049  9.06506456
   8.42030409  0.97298341  7.22532259
   7.88910203  1.21617464 14.47545720
   5.76205028  3.60489939  3.48479313
   5.79472357  4.14745748 10.80470615
   8.20042711  3.39586405  5.38123642
   8.11408620  3.45279592 12.56156966
   6.10805354  6.62384038  9.02795512
   8.48264289  5.90084954  7.15208907
   7.92985502  6.43973012 15.32276821
   5.83324803  8.48218111  3.46282711
   5.69747711  9.02149044 10.85719517
   8.29882126  8.29483671  5.30974428
   8.13373699  8.34842063 12.78141267
   9.38912882  3.80465834 15.24657015
   5.25815717  2.17749479 15.30148697
   5.96091879  4.81888605 16.89759888
   0.64439227  0.17695510  2.42621529
   0.74100301  0.30868583 10.27768128
   2.88447687  2.37468864  6.29324297
   2.96506357  1.82544712 12.93544193
   1.45151323  2.64674304  2.52576395
   1.46875814  2.72366090  9.72715517
   4.02163921  4.79926459  6.28100013
   3.41934240  4.29609266 13.93959213
   4.47973674  3.03892113  4.31775844
   4.31660923  3.68214963 11.26568886
   2.11706324  4.27239545  4.55941496
   1.87800847  3.95271481 12.04697833
   2.55189904  0.71328685  8.35220220
   1.45618767  0.71631646 14.91850368
   0.08340505  1.43866339  7.87971415
   8.72906973  2.27388989 15.42667349
   0.44175310  5.09899218  2.57529054
   0.63772511  5.16482432 10.10863886
   2.95125353  7.26048280  6.28910892
   3.59220449  6.69692365 13.09316574
   1.56248320  7.45986522  2.50370773
   1.35047593  7.61258103  9.66018784
   4.05656665  9.69745469  6.29069169
   3.63524408  9.19900271 13.86969377
   4.59099466  7.91575723  4.35307801
   4.23280525  8.50858636 11.33556684
   2.22235705  9.13944660  4.50718669
   1.76026541  8.48644006 12.18108774
   2.64684604  5.65475567  8.40204412
   0.22680860  6.28753028  7.66556969
   9.03748973  5.30671497 15.88809734
   5.38392379  9.65426787  2.45359498
   5.55520282  0.81078316 10.34840781
   7.91223739  1.92802743  6.01402930
   7.59772426  1.97180710 13.04408686
   6.28553620  2.33640954  2.54175615
   6.36658166  3.19261439  9.61538522
   8.51294373  4.36385388  6.64819973
   8.92384631  4.19916552 13.73285316
   9.44877955  3.23773819  4.36017707
   9.16950169  3.21019519 11.41730578
   6.92645218  3.97820585  4.56292255
   6.82873293  4.26507941 12.05589608
   7.34094564  0.97882796  8.43504318
   6.47455798  1.02843385 15.30110510
   4.89956454  1.84076451  7.92183033
   3.80640901  1.48272808 15.52936052
   5.34721119  4.79373333  2.48187899
   5.67529095  5.67096194 10.26804852
   7.99725375  6.80777475  5.89550984
   8.02666728  7.01599128 13.76386649
   6.32564275  7.19928983  2.52386092
   6.26554982  8.12358711  9.63228079
   8.61514586  9.23336089  6.60172929
   8.58113087  9.54917382 13.93314319
   9.54610338  8.16156384  4.28925258
   9.07396828  8.10289748 11.39115534
   7.02883478  8.89157741  4.49464679
   6.70239480  8.85239209 12.16932892
   7.51064989  6.08996838  8.43386359
   6.50455743  5.68907380 15.59755147
   5.01576877  6.66898182  7.83503921
   3.91443074  6.00521754 15.73612784
   5.41722306  3.36234826 16.38095646
   5.26272989  2.71126603 13.73880309
   8.15872834  7.65874446 16.39924832
   1.17494760  3.59659918 15.75252229
   1.51962281  6.32324613 14.57855680
   7.22547798  4.41377618 17.90089678
   4.91109343  5.59561944 17.92773881
   0.95210104  1.12075729  2.52246744
   1.89313964  2.93081813  1.70904457
   0.88182695  5.99329888  2.57623303
   1.99364207  7.70855713  1.66965444
   5.71906847  0.84665717  2.54067801
   6.66176771  2.60193086  1.68657438
   5.72170246  5.71591628  2.54705058
   6.71525145  7.45201082  1.67072110
   5.95631821  2.27565916 13.19462494
   0.77334812  0.15918487 14.49372728
   7.54118333  8.40689405 16.34620782
   1.44200024  2.65441299 15.78357545
   1.04797531  6.02532251 15.37982328
   7.94325580  5.06756032 17.95717241
   5.24897734  5.56378718 18.83633100
   3.58901157  6.45186804 16.52175119
 


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


 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   426140. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12074. 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         1347
 Maximum index for augmentation-charges         1355 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4236674E+04  (-0.2386339E+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  =     46079.26015368
  -Hartree energ DENC   =    -76185.14247617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.96491717
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.00751507
  eigenvalues    EBANDS =     -1930.46081095
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4236.67418507 eV

  energy without entropy =     4236.68170014  energy(sigma->0) =     4236.67669009


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




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



 eigenvalue-minimisations  :  3378
 total energy-change (2. order) :-0.4666754E+04  (-0.4568116E+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  =     46079.26015368
  -Hartree energ DENC   =    -76185.14247617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.96491717
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01161310
  eigenvalues    EBANDS =     -6597.23409379
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -430.07996960 eV

  energy without entropy =     -430.09158270  energy(sigma->0) =     -430.08384063


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5129419E+03  (-0.5107871E+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  =     46079.26015368
  -Hartree energ DENC   =    -76185.14247617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.96491717
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.17701083
  eigenvalues    EBANDS =     -7110.34142842
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.02190650 eV

  energy without entropy =     -943.19891733  energy(sigma->0) =     -943.08091011


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1216911E+02  (-0.1212434E+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  =     46079.26015368
  -Hartree energ DENC   =    -76185.14247617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.96491717
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.18158350
  eigenvalues    EBANDS =     -7122.51511264
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.19101805 eV

  energy without entropy =     -955.37260155  energy(sigma->0) =     -955.25154588


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.3988506E+00  (-0.3983178E+00)
 number of electron     560.0000361 magnetization 
 augmentation part       51.8887757 magnetization 

 Broyden mixing:
  rms(total) = 0.81248E+01    rms(broyden)= 0.81191E+01
  rms(prec ) = 0.84376E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -76185.14247617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.96491717
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.18120870
  eigenvalues    EBANDS =     -7122.91358841
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.58986862 eV

  energy without entropy =     -955.77107732  energy(sigma->0) =     -955.65027152


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.1079802E+03  (-0.4715424E+02)
 number of electron     560.0000300 magnetization 
 augmentation part       42.2506859 magnetization 

 Broyden mixing:
  rms(total) = 0.37643E+01    rms(broyden)= 0.37619E+01
  rms(prec ) = 0.37980E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1328
  1.1328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -77512.25168378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.81800648
  PAW double counting   =     45890.79011829   -45494.16103530
  entropy T*S    EENTRO =         0.06616433
  eigenvalues    EBANDS =     -5747.84854452
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.60964982 eV

  energy without entropy =     -847.67581415  energy(sigma->0) =     -847.63170460


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




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



 eigenvalue-minimisations  :  3516
 total energy-change (2. order) : 0.6095082E+00  (-0.1489604E+01)
 number of electron     560.0000300 magnetization 
 augmentation part       41.5647209 magnetization 

 Broyden mixing:
  rms(total) = 0.14801E+01    rms(broyden)= 0.14799E+01
  rms(prec ) = 0.15098E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2862
  1.2862  1.2862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -77730.02769900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.96979654
  PAW double counting   =     65477.36055074   -65080.41056699
  entropy T*S    EENTRO =         0.09655912
  eigenvalues    EBANDS =     -5540.96610675
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.00014167 eV

  energy without entropy =     -847.09670079  energy(sigma->0) =     -847.03232804


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.3231798E+00  (-0.1766685E+00)
 number of electron     560.0000303 magnetization 
 augmentation part       41.7852794 magnetization 

 Broyden mixing:
  rms(total) = 0.60301E+00    rms(broyden)= 0.60293E+00
  rms(prec ) = 0.62246E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4885
  1.0763  1.0763  2.3130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -77843.50904701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.02474317
  PAW double counting   =     75894.77171224   -75497.84545610
  entropy T*S    EENTRO =         0.04232727
  eigenvalues    EBANDS =     -5431.13856606
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.67696182 eV

  energy without entropy =     -846.71928909  energy(sigma->0) =     -846.69107091


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




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



 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.8564385E-01  (-0.7583170E-01)
 number of electron     560.0000300 magnetization 
 augmentation part       41.7060726 magnetization 

 Broyden mixing:
  rms(total) = 0.15521E+00    rms(broyden)= 0.15490E+00
  rms(prec ) = 0.17159E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3811
  2.4696  1.1241  1.1241  0.8066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -77963.99945828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.15702443
  PAW double counting   =     82690.25476807   -82293.88895344
  entropy T*S    EENTRO =         0.07086998
  eigenvalues    EBANDS =     -5315.16289342
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.59131798 eV

  energy without entropy =     -846.66218796  energy(sigma->0) =     -846.61494130


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




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



 eigenvalue-minimisations  :  3597
 total energy-change (2. order) : 0.4631303E-01  (-0.1774350E-01)
 number of electron     560.0000303 magnetization 
 augmentation part       41.6769899 magnetization 

 Broyden mixing:
  rms(total) = 0.14928E+00    rms(broyden)= 0.14873E+00
  rms(prec ) = 0.16568E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2075
  2.5022  1.1395  1.1395  0.6283  0.6283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -77989.82063542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.12030059
  PAW double counting   =     83127.75892851   -82731.40749242
  entropy T*S    EENTRO =         0.12813614
  eigenvalues    EBANDS =     -5290.30156702
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.54500494 eV

  energy without entropy =     -846.67314109  energy(sigma->0) =     -846.58771699


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




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



 eigenvalue-minimisations  :  3561
 total energy-change (2. order) : 0.1626587E-01  (-0.1027549E-01)
 number of electron     560.0000300 magnetization 
 augmentation part       41.6752676 magnetization 

 Broyden mixing:
  rms(total) = 0.99999E-01    rms(broyden)= 0.99424E-01
  rms(prec ) = 0.11342E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1449
  2.5505  1.2448  1.0975  0.7906  0.7906  0.3953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -77997.58590173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.27022009
  PAW double counting   =     83089.85428550   -82693.47431112
  entropy T*S    EENTRO =         0.13382606
  eigenvalues    EBANDS =     -5282.70418255
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52873908 eV

  energy without entropy =     -846.66256513  energy(sigma->0) =     -846.57334776


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




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



 eigenvalue-minimisations  :  3507
 total energy-change (2. order) : 0.1606676E-02  (-0.1343110E-01)
 number of electron     560.0000301 magnetization 
 augmentation part       41.6757742 magnetization 

 Broyden mixing:
  rms(total) = 0.82380E-01    rms(broyden)= 0.81917E-01
  rms(prec ) = 0.10228E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1067
  2.5478  1.6793  0.9494  0.9494  0.5919  0.5919  0.4370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -78009.28561087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.45112556
  PAW double counting   =     83020.63751271   -82624.22246093
  entropy T*S    EENTRO =         0.13549443
  eigenvalues    EBANDS =     -5271.22051797
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52713240 eV

  energy without entropy =     -846.66262683  energy(sigma->0) =     -846.57229721


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




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



 eigenvalue-minimisations  :  3453
 total energy-change (2. order) : 0.8282979E-02  (-0.1127112E-01)
 number of electron     560.0000300 magnetization 
 augmentation part       41.6754101 magnetization 

 Broyden mixing:
  rms(total) = 0.74981E-01    rms(broyden)= 0.74277E-01
  rms(prec ) = 0.94610E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0686
  2.5560  1.6491  0.8905  0.8905  1.0148  0.8641  0.4276  0.2565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -78019.09267595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.56809603
  PAW double counting   =     82753.82362480   -82357.35447171
  entropy T*S    EENTRO =         0.14233500
  eigenvalues    EBANDS =     -5261.58308227
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.51884942 eV

  energy without entropy =     -846.66118442  energy(sigma->0) =     -846.56629442


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




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



 eigenvalue-minimisations  :  3741
 total energy-change (2. order) : 0.5846948E-02  (-0.4277852E-02)
 number of electron     560.0000301 magnetization 
 augmentation part       41.6725647 magnetization 

 Broyden mixing:
  rms(total) = 0.41143E-01    rms(broyden)= 0.40769E-01
  rms(prec ) = 0.50958E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0751
  2.5465  2.3183  1.0348  1.0348  0.7619  0.7619  0.4924  0.4532  0.2723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -78028.47119060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.63119794
  PAW double counting   =     82676.73112504   -82280.24169620
  entropy T*S    EENTRO =         0.14301038
  eigenvalues    EBANDS =     -5252.28277371
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.51300247 eV

  energy without entropy =     -846.65601285  energy(sigma->0) =     -846.56067260


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




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



 eigenvalue-minimisations  :  3228
 total energy-change (2. order) : 0.3701426E-02  (-0.1840743E-02)
 number of electron     560.0000301 magnetization 
 augmentation part       41.6734230 magnetization 

 Broyden mixing:
  rms(total) = 0.24891E-01    rms(broyden)= 0.24699E-01
  rms(prec ) = 0.35478E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0681
  2.5154  2.5154  1.0584  1.0584  0.9050  0.9050  0.5493  0.5493  0.3697  0.2547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -78041.15401127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.72456918
  PAW double counting   =     82448.66742120   -82052.12271208
  entropy T*S    EENTRO =         0.14603126
  eigenvalues    EBANDS =     -5239.74792402
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.50930105 eV

  energy without entropy =     -846.65533231  energy(sigma->0) =     -846.55797813


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.6233061E-04  (-0.7711688E-03)
 number of electron     560.0000301 magnetization 
 augmentation part       41.6733026 magnetization 

 Broyden mixing:
  rms(total) = 0.22659E-01    rms(broyden)= 0.22597E-01
  rms(prec ) = 0.30226E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0623
  2.5957  2.5957  1.1261  1.1261  0.9198  0.9198  0.8304  0.4710  0.4710  0.3687
  0.2608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -78049.78128589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75469272
  PAW double counting   =     82394.98871117   -81998.42532528
  entropy T*S    EENTRO =         0.14772459
  eigenvalues    EBANDS =     -5231.17108070
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.50923872 eV

  energy without entropy =     -846.65696331  energy(sigma->0) =     -846.55848025


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




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



 eigenvalue-minimisations  :  3516
 total energy-change (2. order) :-0.7671885E-03  (-0.5770900E-03)
 number of electron     560.0000301 magnetization 
 augmentation part       41.6751636 magnetization 

 Broyden mixing:
  rms(total) = 0.16799E-01    rms(broyden)= 0.16698E-01
  rms(prec ) = 0.22494E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0846
  2.7165  2.5981  1.1674  1.1674  1.1425  1.1425  0.7421  0.7421  0.4920  0.4920
  0.3520  0.2600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -78058.43242646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.78877963
  PAW double counting   =     82381.92579631   -81985.34615717
  entropy T*S    EENTRO =         0.14765108
  eigenvalues    EBANDS =     -5222.57097396
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.51000590 eV

  energy without entropy =     -846.65765699  energy(sigma->0) =     -846.55922293


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.2246095E-02  (-0.3675699E-03)
 number of electron     560.0000301 magnetization 
 augmentation part       41.6741449 magnetization 

 Broyden mixing:
  rms(total) = 0.10222E-01    rms(broyden)= 0.10136E-01
  rms(prec ) = 0.14437E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1167
  3.1006  2.5910  1.3948  1.2470  1.2470  1.1503  0.7697  0.7697  0.5776  0.5335
  0.5335  0.3422  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -78067.58385812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.82453768
  PAW double counting   =     82402.39192915   -82005.80871095
  entropy T*S    EENTRO =         0.14945670
  eigenvalues    EBANDS =     -5213.46293112
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.51225200 eV

  energy without entropy =     -846.66170870  energy(sigma->0) =     -846.56207090


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.3106654E-02  (-0.1422423E-03)
 number of electron     560.0000301 magnetization 
 augmentation part       41.6731934 magnetization 

 Broyden mixing:
  rms(total) = 0.61201E-02    rms(broyden)= 0.60930E-02
  rms(prec ) = 0.88938E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1821
  3.7862  2.5989  2.2014  1.0348  1.0451  1.0451  0.9657  0.9657  0.6506  0.6506
  0.5016  0.5016  0.2606  0.3421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -78075.26947276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85539557
  PAW double counting   =     82411.72530663   -82015.13950399
  entropy T*S    EENTRO =         0.14980349
  eigenvalues    EBANDS =     -5205.81421226
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.51535865 eV

  energy without entropy =     -846.66516214  energy(sigma->0) =     -846.56529315


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.3181010E-02  (-0.7329395E-04)
 number of electron     560.0000301 magnetization 
 augmentation part       41.6728770 magnetization 

 Broyden mixing:
  rms(total) = 0.54776E-02    rms(broyden)= 0.54277E-02
  rms(prec ) = 0.73675E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2314
  4.5042  2.6019  2.3578  1.1944  1.1944  1.0296  1.0296  0.9464  0.7315  0.7315
  0.5236  0.5236  0.5000  0.2605  0.3413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -78081.51678516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87004875
  PAW double counting   =     82437.79609717   -82041.21206858
  entropy T*S    EENTRO =         0.15034655
  eigenvalues    EBANDS =     -5199.58350306
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.51853966 eV

  energy without entropy =     -846.66888621  energy(sigma->0) =     -846.56865518


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.1882189E-02  (-0.3360547E-04)
 number of electron     560.0000301 magnetization 
 augmentation part       41.6726834 magnetization 

 Broyden mixing:
  rms(total) = 0.42946E-02    rms(broyden)= 0.42903E-02
  rms(prec ) = 0.53557E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2490
  5.0462  2.6196  2.2001  1.6549  1.1084  1.1084  0.9756  0.9756  0.7763  0.7763
  0.5530  0.5530  0.5170  0.5170  0.2606  0.3416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -78084.71887637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87582404
  PAW double counting   =     82446.74957441   -82050.16814112
  entropy T*S    EENTRO =         0.15065142
  eigenvalues    EBANDS =     -5196.38677890
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52042185 eV

  energy without entropy =     -846.67107327  energy(sigma->0) =     -846.57063899


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




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



 eigenvalue-minimisations  :  3030
 total energy-change (2. order) :-0.9322232E-03  (-0.1227607E-04)
 number of electron     560.0000301 magnetization 
 augmentation part       41.6724875 magnetization 

 Broyden mixing:
  rms(total) = 0.21931E-02    rms(broyden)= 0.21579E-02
  rms(prec ) = 0.27852E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2809
  5.6441  2.6530  2.3533  1.6778  1.0848  1.0848  1.1096  1.1096  0.7874  0.7874
  0.6682  0.5662  0.5662  0.5400  0.5400  0.2605  0.3417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -78085.89871333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87660668
  PAW double counting   =     82444.88709432   -82048.30696662
  entropy T*S    EENTRO =         0.15062064
  eigenvalues    EBANDS =     -5195.20732043
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52135408 eV

  energy without entropy =     -846.67197472  energy(sigma->0) =     -846.57156096


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




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



 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.6160784E-03  (-0.6182372E-05)
 number of electron     560.0000301 magnetization 
 augmentation part       41.6724793 magnetization 

 Broyden mixing:
  rms(total) = 0.14937E-02    rms(broyden)= 0.14906E-02
  rms(prec ) = 0.18406E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3413
  6.3905  2.9469  2.5393  1.6568  1.6568  1.0910  1.0910  0.8923  0.8923  0.7727
  0.7402  0.7402  0.5503  0.5503  0.5151  0.5151  0.2606  0.3417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -78086.47923915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87387720
  PAW double counting   =     82449.69922470   -82053.12030577
  entropy T*S    EENTRO =         0.15036097
  eigenvalues    EBANDS =     -5194.62321276
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52197015 eV

  energy without entropy =     -846.67233112  energy(sigma->0) =     -846.57209048


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




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



 eigenvalue-minimisations  :  2517
 total energy-change (2. order) :-0.4768588E-03  (-0.4883758E-05)
 number of electron     560.0000301 magnetization 
 augmentation part       41.6727743 magnetization 

 Broyden mixing:
  rms(total) = 0.15263E-02    rms(broyden)= 0.15179E-02
  rms(prec ) = 0.17690E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3585
  6.8477  3.0445  2.5691  2.0875  1.3645  1.0943  1.0943  1.0217  1.0217  0.7686
  0.7686  0.7074  0.7074  0.5367  0.5367  0.5189  0.5189  0.2606  0.3416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -78086.96022237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87088772
  PAW double counting   =     82453.65206852   -82057.07396825
  entropy T*S    EENTRO =         0.15029985
  eigenvalues    EBANDS =     -5194.13883716
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52244701 eV

  energy without entropy =     -846.67274686  energy(sigma->0) =     -846.57254696


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.1423851E-03  (-0.1872889E-05)
 number of electron     560.0000301 magnetization 
 augmentation part       41.6726752 magnetization 

 Broyden mixing:
  rms(total) = 0.80665E-03    rms(broyden)= 0.80205E-03
  rms(prec ) = 0.97945E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3615
  7.0424  3.0526  2.5324  1.9868  1.4075  1.1702  1.1702  1.1460  1.1460  0.8230
  0.8230  0.7655  0.7655  0.2606  0.3416  0.5435  0.5435  0.5982  0.5556  0.5556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -78087.11212077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87201658
  PAW double counting   =     82451.79638980   -82055.21853663
  entropy T*S    EENTRO =         0.15028426
  eigenvalues    EBANDS =     -5193.98794731
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52258940 eV

  energy without entropy =     -846.67287366  energy(sigma->0) =     -846.57268415


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




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



 eigenvalue-minimisations  :  1959
 total energy-change (2. order) :-0.9197740E-04  (-0.1014911E-05)
 number of electron     560.0000301 magnetization 
 augmentation part       41.6726037 magnetization 

 Broyden mixing:
  rms(total) = 0.50981E-03    rms(broyden)= 0.50823E-03
  rms(prec ) = 0.61903E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4231
  7.4311  3.3508  2.4210  2.4210  2.2768  1.0246  1.0246  1.1325  1.1325  0.9719
  0.8431  0.8431  0.7759  0.7759  0.7000  0.2606  0.3416  0.5428  0.5428  0.5365
  0.5365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -78087.20158012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87257511
  PAW double counting   =     82450.65404709   -82054.07608369
  entropy T*S    EENTRO =         0.15032379
  eigenvalues    EBANDS =     -5193.89928823
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52268137 eV

  energy without entropy =     -846.67300517  energy(sigma->0) =     -846.57278931


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




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



 eigenvalue-minimisations  :  1950
 total energy-change (2. order) :-0.9379727E-04  (-0.4824315E-06)
 number of electron     560.0000301 magnetization 
 augmentation part       41.6726059 magnetization 

 Broyden mixing:
  rms(total) = 0.34358E-03    rms(broyden)= 0.34169E-03
  rms(prec ) = 0.42329E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4353
  7.7402  3.7510  2.5569  2.5569  1.8900  1.2619  1.0505  1.0505  1.0731  1.0731
  0.9044  0.9044  0.7912  0.7912  0.7109  0.7109  0.2606  0.3416  0.5423  0.5423
  0.5361  0.5361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -78087.23381507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87253426
  PAW double counting   =     82449.12736291   -82052.54906800
  entropy T*S    EENTRO =         0.15024692
  eigenvalues    EBANDS =     -5193.86736086
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52277517 eV

  energy without entropy =     -846.67302210  energy(sigma->0) =     -846.57285748


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.1892373E-04  (-0.3103370E-06)
 number of electron     560.0000301 magnetization 
 augmentation part       41.6726096 magnetization 

 Broyden mixing:
  rms(total) = 0.20108E-03    rms(broyden)= 0.20046E-03
  rms(prec ) = 0.23506E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4325
  7.7624  4.0239  2.5610  2.5610  1.7841  1.4981  1.0944  1.0944  1.0762  1.0762
  0.8697  0.8697  0.8939  0.8939  0.7337  0.7337  0.2606  0.3416  0.6535  0.5433
  0.5433  0.5400  0.5400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -78087.24345839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87246951
  PAW double counting   =     82448.91192088   -82052.33353669
  entropy T*S    EENTRO =         0.15020644
  eigenvalues    EBANDS =     -5193.85772052
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52279410 eV

  energy without entropy =     -846.67300054  energy(sigma->0) =     -846.57286291


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.9439820E-05  (-0.1374287E-06)
 number of electron     560.0000301 magnetization 
 augmentation part       41.6726096 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.26015368
  -Hartree energ DENC   =    -78087.23397441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87237844
  PAW double counting   =     82448.93605594   -82052.35756059
  entropy T*S    EENTRO =         0.15017148
  eigenvalues    EBANDS =     -5193.86719907
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52280354 eV

  energy without entropy =     -846.67297502  energy(sigma->0) =     -846.57286070


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




 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 -90.0951       2 -90.1163       3 -90.1502       4 -89.9213       5 -89.9604
       6 -90.1089       7 -90.2647       8 -90.0542       9 -90.0688      10 -89.6285
      11 -89.9211      12 -90.2155      13 -90.1066      14 -90.0392      15 -90.2271
      16 -90.0780      17 -90.9898      18 -89.9248      19 -90.1913      20 -90.0767
      21 -90.2615      22 -90.0159      23 -90.0009      24 -90.5160      25 -89.9262
      26 -90.3479      27 -90.0890      28 -91.1098      29 -90.6369      30 -90.4532
      31 -90.1988      32 -75.4752      33 -76.0712      34 -75.9907      35 -76.0213
      36 -76.4679      37 -75.9564      38 -75.9837      39 -75.6563      40 -75.9896
      41 -76.1258      42 -76.0101      43 -75.7209      44 -75.9785      45 -76.2108
      46 -75.9561      47 -76.4983      48 -75.4578      49 -75.9424      50 -75.9444
      51 -75.8276      52 -76.4550      53 -76.0822      54 -76.0020      55 -76.1281
      56 -75.9966      57 -76.1128      58 -76.0063      59 -76.1728      60 -75.9435
      61 -75.9138      62 -76.3394      63 -75.4638      64 -76.2708      65 -75.9521
      66 -76.7193      67 -76.5000      68 -76.2094      69 -75.9497      70 -76.3821
      71 -76.0087      72 -76.2125      73 -76.0022      74 -76.3463      75 -76.0213
      76 -76.5369      77 -76.0701      78 -76.2071      79 -75.4614      80 -75.8779
      81 -75.9326      82 -76.3974      83 -76.5056      84 -75.9974      85 -75.9840
      86 -76.7055      87 -76.0192      88 -76.3272      89 -76.0152      90 -76.2596
      91 -75.9509      92 -75.9691      93 -75.9646      94 -75.7615      95 -76.2751
      96 -76.3007      97 -76.1547      98 -76.1689      99 -75.7303     100 -75.7138
     101 -76.0026     102 -38.9543     103 -40.6975     104 -38.9677     105 -40.6774
     106 -38.9363     107 -40.7233     108 -38.9544     109 -40.7309     110 -40.2603
     111 -40.1842     112 -40.4443     113 -40.0437     114 -39.8409     115 -40.0289
     116 -40.2880     117 -40.0829
 
 
 
 E-fermi :  -2.3066     XC(G=0):  -6.1314     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2077      2.00000
      2     -21.6873      2.00000
      3     -21.6402      2.00000
      4     -21.5314      2.00000
      5     -21.4962      2.00000
      6     -21.3828      2.00000
      7     -21.3728      2.00000
      8     -21.3471      2.00000
      9     -21.3147      2.00000
     10     -21.2797      2.00000
     11     -21.2716      2.00000
     12     -21.2547      2.00000
     13     -21.1786      2.00000
     14     -21.1080      2.00000
     15     -21.0148      2.00000
     16     -20.9640      2.00000
     17     -20.9312      2.00000
     18     -20.9148      2.00000
     19     -20.8270      2.00000
     20     -20.8184      2.00000
     21     -20.7745      2.00000
     22     -20.7675      2.00000
     23     -20.7492      2.00000
     24     -20.6957      2.00000
     25     -20.5943      2.00000
     26     -20.5248      2.00000
     27     -20.4492      2.00000
     28     -20.4087      2.00000
     29     -20.3485      2.00000
     30     -20.3294      2.00000
     31     -20.3093      2.00000
     32     -20.2797      2.00000
     33     -20.2452      2.00000
     34     -20.1910      2.00000
     35     -20.1771      2.00000
     36     -20.1176      2.00000
     37     -20.1086      2.00000
     38     -20.0722      2.00000
     39     -20.0554      2.00000
     40     -20.0373      2.00000
     41     -19.9876      2.00000
     42     -19.9465      2.00000
     43     -19.9413      2.00000
     44     -19.9121      2.00000
     45     -19.8879      2.00000
     46     -19.8419      2.00000
     47     -19.8268      2.00000
     48     -19.8029      2.00000
     49     -19.7690      2.00000
     50     -19.7482      2.00000
     51     -19.7361      2.00000
     52     -19.7305      2.00000
     53     -19.7083      2.00000
     54     -19.6886      2.00000
     55     -19.6709      2.00000
     56     -19.6698      2.00000
     57     -19.6672      2.00000
     58     -19.6575      2.00000
     59     -19.6391      2.00000
     60     -19.6381      2.00000
     61     -19.6322      2.00000
     62     -19.6208      2.00000
     63     -19.6177      2.00000
     64     -19.6020      2.00000
     65     -19.5857      2.00000
     66     -19.5696      2.00000
     67     -19.5576      2.00000
     68     -19.5512      2.00000
     69     -19.5460      2.00000
     70     -19.4022      2.00000
     71     -11.5352      2.00000
     72     -11.1063      2.00000
     73     -11.0220      2.00000
     74     -10.7723      2.00000
     75     -10.7664      2.00000
     76     -10.7220      2.00000
     77     -10.7023      2.00000
     78     -10.6663      2.00000
     79     -10.6263      2.00000
     80     -10.5088      2.00000
     81     -10.3373      2.00000
     82      -9.9669      2.00000
     83      -9.9513      2.00000
     84      -9.8972      2.00000
     85      -9.7787      2.00000
     86      -9.7724      2.00000
     87      -9.7473      2.00000
     88      -9.6996      2.00000
     89      -9.6859      2.00000
     90      -9.5934      2.00000
     91      -9.5603      2.00000
     92      -9.2630      2.00000
     93      -9.0139      2.00000
     94      -8.9001      2.00000
     95      -8.8695      2.00000
     96      -8.7966      2.00000
     97      -8.7428      2.00000
     98      -8.7248      2.00000
     99      -8.6374      2.00000
    100      -8.6077      2.00000
    101      -8.5622      2.00000
    102      -8.5095      2.00000
    103      -8.4273      2.00000
    104      -8.3264      2.00000
    105      -8.2957      2.00000
    106      -8.2403      2.00000
    107      -8.1571      2.00000
    108      -8.1095      2.00000
    109      -8.0235      2.00000
    110      -8.0160      2.00000
    111      -8.0058      2.00000
    112      -7.9870      2.00000
    113      -7.9057      2.00000
    114      -7.8831      2.00000
    115      -7.8776      2.00000
    116      -7.8370      2.00000
    117      -7.8193      2.00000
    118      -7.8023      2.00000
    119      -7.7537      2.00000
    120      -7.7230      2.00000
    121      -7.6952      2.00000
    122      -7.6562      2.00000
    123      -7.6527      2.00000
    124      -7.6096      2.00000
    125      -7.5642      2.00000
    126      -7.5388      2.00000
    127      -7.5142      2.00000
    128      -7.4793      2.00000
    129      -7.4595      2.00000
    130      -7.4395      2.00000
    131      -7.4034      2.00000
    132      -7.3889      2.00000
    133      -7.3485      2.00000
    134      -7.3375      2.00000
    135      -7.3315      2.00000
    136      -7.2398      2.00000
    137      -7.2024      2.00000
    138      -7.1821      2.00000
    139      -6.9858      2.00000
    140      -6.9147      2.00000
    141      -6.7264      2.00000
    142      -6.3724      2.00000
    143      -6.0469      2.00000
    144      -5.8261      2.00000
    145      -5.7382      2.00000
    146      -5.6673      2.00000
    147      -5.6604      2.00000
    148      -5.5795      2.00000
    149      -5.5033      2.00000
    150      -5.4788      2.00000
    151      -5.4303      2.00000
    152      -5.4116      2.00000
    153      -5.3833      2.00000
    154      -5.3483      2.00000
    155      -5.3325      2.00000
    156      -5.2841      2.00000
    157      -5.2779      2.00000
    158      -5.2719      2.00000
    159      -5.2436      2.00000
    160      -5.2143      2.00000
    161      -5.2073      2.00000
    162      -5.1589      2.00000
    163      -5.1375      2.00000
    164      -5.1272      2.00000
    165      -5.1067      2.00000
    166      -5.0951      2.00000
    167      -5.0426      2.00000
    168      -4.9962      2.00000
    169      -4.9605      2.00000
    170      -4.9296      2.00000
    171      -4.9186      2.00000
    172      -4.9044      2.00000
    173      -4.8843      2.00000
    174      -4.8356      2.00000
    175      -4.8256      2.00000
    176      -4.8165      2.00000
    177      -4.7861      2.00000
    178      -4.7611      2.00000
    179      -4.7115      2.00000
    180      -4.6977      2.00000
    181      -4.6728      2.00000
    182      -4.6480      2.00000
    183      -4.6405      2.00000
    184      -4.6201      2.00000
    185      -4.5848      2.00000
    186      -4.5632      2.00000
    187      -4.5498      2.00000
    188      -4.5393      2.00000
    189      -4.5349      2.00000
    190      -4.5160      2.00000
    191      -4.4978      2.00000
    192      -4.4451      2.00000
    193      -4.4296      2.00000
    194      -4.4180      2.00000
    195      -4.4006      2.00000
    196      -4.3901      2.00000
    197      -4.3444      2.00000
    198      -4.3339      2.00000
    199      -4.3256      2.00000
    200      -4.2719      2.00000
    201      -4.2458      2.00000
    202      -4.2139      2.00000
    203      -4.1874      2.00000
    204      -4.1625      2.00000
    205      -4.1440      2.00000
    206      -4.1313      2.00000
    207      -4.1134      2.00000
    208      -4.0790      2.00000
    209      -4.0709      2.00000
    210      -4.0549      2.00000
    211      -4.0470      2.00000
    212      -4.0179      2.00000
    213      -3.9807      2.00000
    214      -3.9143      2.00000
    215      -3.8864      2.00000
    216      -3.8701      2.00000
    217      -3.8503      2.00000
    218      -3.8071      2.00000
    219      -3.7904      2.00000
    220      -3.7720      2.00000
    221      -3.7598      2.00000
    222      -3.7395      2.00000
    223      -3.7187      2.00000
    224      -3.6801      2.00000
    225      -3.6613      2.00000
    226      -3.6301      2.00000
    227      -3.6205      2.00000
    228      -3.6010      2.00000
    229      -3.5807      2.00000
    230      -3.5727      2.00000
    231      -3.5592      2.00000
    232      -3.5508      2.00000
    233      -3.5407      2.00000
    234      -3.4929      2.00000
    235      -3.4835      2.00000
    236      -3.4263      2.00000
    237      -3.4185      2.00000
    238      -3.4057      2.00000
    239      -3.3897      2.00000
    240      -3.3675      2.00000
    241      -3.3626      2.00000
    242      -3.3225      2.00000
    243      -3.2972      2.00000
    244      -3.2810      2.00000
    245      -3.2575      2.00000
    246      -3.2152      2.00000
    247      -3.1909      2.00000
    248      -3.1689      2.00000
    249      -3.1595      2.00000
    250      -3.1512      2.00000
    251      -3.1253      2.00000
    252      -3.1083      2.00000
    253      -3.0816      2.00000
    254      -3.0548      2.00000
    255      -3.0324      2.00000
    256      -3.0068      2.00001
    257      -2.9957      2.00001
    258      -2.9633      2.00004
    259      -2.9610      2.00004
    260      -2.9434      2.00006
    261      -2.9398      2.00007
    262      -2.9028      2.00021
    263      -2.8826      2.00036
    264      -2.8580      2.00068
    265      -2.8523      2.00079
    266      -2.7993      2.00272
    267      -2.7517      2.00723
    268      -2.7193      2.01297
    269      -2.7006      2.01761
    270      -2.6617      2.03080
    271      -2.6527      2.03447
    272      -2.5885      2.06284
    273      -2.5495      2.07088
    274      -2.5377      2.06928
    275      -2.5026      2.04584
    276      -2.4951      2.03614
    277      -2.4593      1.96013
    278      -2.4351      1.87610
    279      -2.4091      1.75340
    280      -2.3969      1.68409
    281       2.6735     -0.00000
    282       3.1130      0.00000
    283       3.6585      0.00000
    284       4.0444      0.00000
    285       4.3713      0.00000
    286       4.3937      0.00000
    287       4.4849      0.00000
    288       4.5774      0.00000
    289       4.6545      0.00000
    290       4.8547      0.00000
    291       4.9661      0.00000
    292       5.0690      0.00000
    293       5.1073      0.00000
    294       5.2878      0.00000
    295       5.2976      0.00000
    296       5.3745      0.00000
    297       5.3972      0.00000
    298       5.4483      0.00000
    299       5.5236      0.00000
    300       5.5456      0.00000
    301       5.5862      0.00000
    302       5.7226      0.00000
    303       5.7788      0.00000
    304       5.8328      0.00000
    305       5.8646      0.00000
    306       5.9472      0.00000
    307       6.0269      0.00000
    308       6.1124      0.00000
    309       6.1464      0.00000
    310       6.2283      0.00000
    311       6.2539      0.00000
    312       6.2789      0.00000
    313       6.3386      0.00000
    314       6.3782      0.00000
    315       6.4215      0.00000
    316       6.4444      0.00000
    317       6.4733      0.00000
    318       6.4995      0.00000
    319       6.5601      0.00000
    320       6.5616      0.00000
    321       6.6129      0.00000
    322       6.6270      0.00000
    323       6.6475      0.00000
    324       6.7015      0.00000
    325       6.7033      0.00000
    326       6.7708      0.00000
    327       6.7933      0.00000
    328       6.8063      0.00000
    329       6.8593      0.00000
    330       6.8881      0.00000
    331       6.9235      0.00000
    332       6.9353      0.00000
    333       6.9478      0.00000
    334       7.0022      0.00000
    335       7.0283      0.00000
    336       7.0550      0.00000
    337       7.0935      0.00000
    338       7.1107      0.00000
    339       7.1329      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1882      2.00000
      2     -21.7359      2.00000
      3     -21.5955      2.00000
      4     -21.5321      2.00000
      5     -21.4614      2.00000
      6     -21.4445      2.00000
      7     -21.4075      2.00000
      8     -21.3354      2.00000
      9     -21.2797      2.00000
     10     -21.2576      2.00000
     11     -21.2326      2.00000
     12     -21.1949      2.00000
     13     -21.1582      2.00000
     14     -21.1393      2.00000
     15     -21.1265      2.00000
     16     -21.0958      2.00000
     17     -21.0350      2.00000
     18     -20.9877      2.00000
     19     -20.8056      2.00000
     20     -20.7720      2.00000
     21     -20.7389      2.00000
     22     -20.7351      2.00000
     23     -20.6650      2.00000
     24     -20.6246      2.00000
     25     -20.5057      2.00000
     26     -20.4850      2.00000
     27     -20.4593      2.00000
     28     -20.4315      2.00000
     29     -20.4160      2.00000
     30     -20.3764      2.00000
     31     -20.2760      2.00000
     32     -20.2397      2.00000
     33     -20.1958      2.00000
     34     -20.1761      2.00000
     35     -20.1535      2.00000
     36     -20.1517      2.00000
     37     -20.1308      2.00000
     38     -20.0688      2.00000
     39     -20.0357      2.00000
     40     -20.0159      2.00000
     41     -19.9750      2.00000
     42     -19.9490      2.00000
     43     -19.9173      2.00000
     44     -19.8975      2.00000
     45     -19.8762      2.00000
     46     -19.8600      2.00000
     47     -19.8395      2.00000
     48     -19.7866      2.00000
     49     -19.7835      2.00000
     50     -19.7686      2.00000
     51     -19.7557      2.00000
     52     -19.7261      2.00000
     53     -19.7140      2.00000
     54     -19.7068      2.00000
     55     -19.6873      2.00000
     56     -19.6771      2.00000
     57     -19.6667      2.00000
     58     -19.6595      2.00000
     59     -19.6502      2.00000
     60     -19.6428      2.00000
     61     -19.6394      2.00000
     62     -19.6314      2.00000
     63     -19.6266      2.00000
     64     -19.6128      2.00000
     65     -19.6011      2.00000
     66     -19.5717      2.00000
     67     -19.5598      2.00000
     68     -19.5499      2.00000
     69     -19.5466      2.00000
     70     -19.3993      2.00000
     71     -11.3083      2.00000
     72     -11.2114      2.00000
     73     -11.0120      2.00000
     74     -10.9138      2.00000
     75     -10.8532      2.00000
     76     -10.7055      2.00000
     77     -10.5235      2.00000
     78     -10.5008      2.00000
     79     -10.4572      2.00000
     80     -10.4226      2.00000
     81     -10.3782      2.00000
     82     -10.3382      2.00000
     83     -10.3238      2.00000
     84     -10.1864      2.00000
     85      -9.8569      2.00000
     86      -9.8060      2.00000
     87      -9.7903      2.00000
     88      -9.6738      2.00000
     89      -9.3420      2.00000
     90      -9.1594      2.00000
     91      -9.1296      2.00000
     92      -9.0716      2.00000
     93      -9.0651      2.00000
     94      -9.0421      2.00000
     95      -9.0042      2.00000
     96      -8.9243      2.00000
     97      -8.8905      2.00000
     98      -8.7899      2.00000
     99      -8.7328      2.00000
    100      -8.6883      2.00000
    101      -8.6193      2.00000
    102      -8.5298      2.00000
    103      -8.3724      2.00000
    104      -8.3440      2.00000
    105      -8.2785      2.00000
    106      -8.2003      2.00000
    107      -8.1445      2.00000
    108      -8.0742      2.00000
    109      -8.0432      2.00000
    110      -8.0137      2.00000
    111      -8.0124      2.00000
    112      -8.0017      2.00000
    113      -7.9357      2.00000
    114      -7.8658      2.00000
    115      -7.8398      2.00000
    116      -7.8216      2.00000
    117      -7.8138      2.00000
    118      -7.7766      2.00000
    119      -7.7463      2.00000
    120      -7.7095      2.00000
    121      -7.6749      2.00000
    122      -7.6087      2.00000
    123      -7.6021      2.00000
    124      -7.5731      2.00000
    125      -7.5590      2.00000
    126      -7.5381      2.00000
    127      -7.5120      2.00000
    128      -7.5023      2.00000
    129      -7.4801      2.00000
    130      -7.4463      2.00000
    131      -7.4101      2.00000
    132      -7.4003      2.00000
    133      -7.3695      2.00000
    134      -7.3410      2.00000
    135      -7.3384      2.00000
    136      -7.2818      2.00000
    137      -7.2528      2.00000
    138      -7.2389      2.00000
    139      -6.9518      2.00000
    140      -6.9033      2.00000
    141      -6.7129      2.00000
    142      -6.4186      2.00000
    143      -5.9703      2.00000
    144      -5.8600      2.00000
    145      -5.7118      2.00000
    146      -5.6928      2.00000
    147      -5.6864      2.00000
    148      -5.5835      2.00000
    149      -5.5522      2.00000
    150      -5.4629      2.00000
    151      -5.4519      2.00000
    152      -5.4132      2.00000
    153      -5.3900      2.00000
    154      -5.3598      2.00000
    155      -5.3193      2.00000
    156      -5.2775      2.00000
    157      -5.2267      2.00000
    158      -5.2170      2.00000
    159      -5.2002      2.00000
    160      -5.1829      2.00000
    161      -5.1656      2.00000
    162      -5.1316      2.00000
    163      -5.1250      2.00000
    164      -5.0869      2.00000
    165      -5.0689      2.00000
    166      -5.0646      2.00000
    167      -5.0444      2.00000
    168      -5.0179      2.00000
    169      -4.9760      2.00000
    170      -4.9638      2.00000
    171      -4.9432      2.00000
    172      -4.9301      2.00000
    173      -4.9213      2.00000
    174      -4.8988      2.00000
    175      -4.8777      2.00000
    176      -4.8488      2.00000
    177      -4.8268      2.00000
    178      -4.7616      2.00000
    179      -4.7467      2.00000
    180      -4.7191      2.00000
    181      -4.6993      2.00000
    182      -4.6653      2.00000
    183      -4.6261      2.00000
    184      -4.6053      2.00000
    185      -4.5912      2.00000
    186      -4.5604      2.00000
    187      -4.5534      2.00000
    188      -4.5324      2.00000
    189      -4.5078      2.00000
    190      -4.4696      2.00000
    191      -4.4634      2.00000
    192      -4.4406      2.00000
    193      -4.4248      2.00000
    194      -4.4082      2.00000
    195      -4.3915      2.00000
    196      -4.3677      2.00000
    197      -4.3287      2.00000
    198      -4.2862      2.00000
    199      -4.2776      2.00000
    200      -4.2681      2.00000
    201      -4.2516      2.00000
    202      -4.2114      2.00000
    203      -4.1763      2.00000
    204      -4.1348      2.00000
    205      -4.1138      2.00000
    206      -4.0958      2.00000
    207      -4.0874      2.00000
    208      -4.0470      2.00000
    209      -4.0423      2.00000
    210      -4.0155      2.00000
    211      -3.9987      2.00000
    212      -3.9718      2.00000
    213      -3.9618      2.00000
    214      -3.9532      2.00000
    215      -3.9311      2.00000
    216      -3.9077      2.00000
    217      -3.8826      2.00000
    218      -3.8441      2.00000
    219      -3.8034      2.00000
    220      -3.7942      2.00000
    221      -3.7769      2.00000
    222      -3.7611      2.00000
    223      -3.7379      2.00000
    224      -3.7172      2.00000
    225      -3.6989      2.00000
    226      -3.6886      2.00000
    227      -3.6657      2.00000
    228      -3.6289      2.00000
    229      -3.6144      2.00000
    230      -3.6010      2.00000
    231      -3.5856      2.00000
    232      -3.5698      2.00000
    233      -3.5542      2.00000
    234      -3.5083      2.00000
    235      -3.4943      2.00000
    236      -3.4592      2.00000
    237      -3.4403      2.00000
    238      -3.4226      2.00000
    239      -3.3970      2.00000
    240      -3.3837      2.00000
    241      -3.3298      2.00000
    242      -3.2809      2.00000
    243      -3.2562      2.00000
    244      -3.2496      2.00000
    245      -3.2368      2.00000
    246      -3.2111      2.00000
    247      -3.1737      2.00000
    248      -3.1619      2.00000
    249      -3.1541      2.00000
    250      -3.1364      2.00000
    251      -3.1042      2.00000
    252      -3.0727      2.00000
    253      -3.0653      2.00000
    254      -3.0472      2.00000
    255      -3.0176      2.00001
    256      -3.0012      2.00001
    257      -2.9750      2.00002
    258      -2.9711      2.00003
    259      -2.9476      2.00006
    260      -2.9246      2.00011
    261      -2.9232      2.00012
    262      -2.8983      2.00024
    263      -2.8700      2.00050
    264      -2.8382      2.00111
    265      -2.8166      2.00185
    266      -2.7908      2.00327
    267      -2.7658      2.00549
    268      -2.7247      2.01182
    269      -2.7133      2.01435
    270      -2.6919      2.02013
    271      -2.6080      2.05470
    272      -2.5963      2.05977
    273      -2.5869      2.06343
    274      -2.5524      2.07091
    275      -2.5223      2.06291
    276      -2.4914      2.03066
    277      -2.4893      2.02734
    278      -2.4554      1.94852
    279      -2.4477      1.92337
    280      -2.4157      1.78785
    281       2.9354     -0.00000
    282       3.5296      0.00000
    283       3.6147      0.00000
    284       3.7975      0.00000
    285       4.0500      0.00000
    286       4.2195      0.00000
    287       4.4512      0.00000
    288       4.6583      0.00000
    289       4.7092      0.00000
    290       4.7283      0.00000
    291       4.7956      0.00000
    292       4.8738      0.00000
    293       5.0513      0.00000
    294       5.1306      0.00000
    295       5.1949      0.00000
    296       5.3325      0.00000
    297       5.4682      0.00000
    298       5.5803      0.00000
    299       5.6373      0.00000
    300       5.6490      0.00000
    301       5.7762      0.00000
    302       5.7940      0.00000
    303       5.8267      0.00000
    304       5.8993      0.00000
    305       5.9569      0.00000
    306       5.9758      0.00000
    307       6.0317      0.00000
    308       6.1083      0.00000
    309       6.1680      0.00000
    310       6.2149      0.00000
    311       6.2176      0.00000
    312       6.2468      0.00000
    313       6.2869      0.00000
    314       6.3397      0.00000
    315       6.4179      0.00000
    316       6.4525      0.00000
    317       6.4864      0.00000
    318       6.5400      0.00000
    319       6.5897      0.00000
    320       6.6192      0.00000
    321       6.6560      0.00000
    322       6.6837      0.00000
    323       6.7110      0.00000
    324       6.7394      0.00000
    325       6.7704      0.00000
    326       6.8236      0.00000
    327       6.8347      0.00000
    328       6.8558      0.00000
    329       6.8716      0.00000
    330       6.9063      0.00000
    331       6.9219      0.00000
    332       6.9445      0.00000
    333       6.9711      0.00000
    334       6.9840      0.00000
    335       7.0173      0.00000
    336       7.0371      0.00000
    337       7.0600      0.00000
    338       7.1079      0.00000
    339       7.1220      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1963      2.00000
      2     -21.6732      2.00000
      3     -21.5913      2.00000
      4     -21.5475      2.00000
      5     -21.4986      2.00000
      6     -21.4569      2.00000
      7     -21.4361      2.00000
      8     -21.3073      2.00000
      9     -21.2481      2.00000
     10     -21.2311      2.00000
     11     -21.2199      2.00000
     12     -21.2156      2.00000
     13     -21.1934      2.00000
     14     -21.1282      2.00000
     15     -21.1235      2.00000
     16     -21.1107      2.00000
     17     -21.1090      2.00000
     18     -20.9157      2.00000
     19     -20.8380      2.00000
     20     -20.8042      2.00000
     21     -20.7623      2.00000
     22     -20.6923      2.00000
     23     -20.6471      2.00000
     24     -20.5649      2.00000
     25     -20.5235      2.00000
     26     -20.4934      2.00000
     27     -20.4590      2.00000
     28     -20.4252      2.00000
     29     -20.4041      2.00000
     30     -20.3945      2.00000
     31     -20.3045      2.00000
     32     -20.2320      2.00000
     33     -20.1985      2.00000
     34     -20.1970      2.00000
     35     -20.1946      2.00000
     36     -20.1777      2.00000
     37     -20.1009      2.00000
     38     -20.0396      2.00000
     39     -20.0321      2.00000
     40     -20.0006      2.00000
     41     -19.9693      2.00000
     42     -19.9325      2.00000
     43     -19.9203      2.00000
     44     -19.8974      2.00000
     45     -19.8704      2.00000
     46     -19.8514      2.00000
     47     -19.8105      2.00000
     48     -19.7984      2.00000
     49     -19.7690      2.00000
     50     -19.7526      2.00000
     51     -19.7333      2.00000
     52     -19.7249      2.00000
     53     -19.7152      2.00000
     54     -19.7041      2.00000
     55     -19.6803      2.00000
     56     -19.6750      2.00000
     57     -19.6675      2.00000
     58     -19.6619      2.00000
     59     -19.6607      2.00000
     60     -19.6481      2.00000
     61     -19.6235      2.00000
     62     -19.6153      2.00000
     63     -19.6099      2.00000
     64     -19.6065      2.00000
     65     -19.6054      2.00000
     66     -19.6020      2.00000
     67     -19.5955      2.00000
     68     -19.5928      2.00000
     69     -19.5694      2.00000
     70     -19.3951      2.00000
     71     -11.3362      2.00000
     72     -11.2678      2.00000
     73     -11.0458      2.00000
     74     -10.9184      2.00000
     75     -10.7316      2.00000
     76     -10.6560      2.00000
     77     -10.5464      2.00000
     78     -10.4597      2.00000
     79     -10.4274      2.00000
     80     -10.3752      2.00000
     81     -10.3645      2.00000
     82     -10.3543      2.00000
     83     -10.3219      2.00000
     84     -10.2813      2.00000
     85      -9.9134      2.00000
     86      -9.8960      2.00000
     87      -9.6917      2.00000
     88      -9.6809      2.00000
     89      -9.2839      2.00000
     90      -9.1383      2.00000
     91      -9.1354      2.00000
     92      -9.0846      2.00000
     93      -9.0555      2.00000
     94      -9.0422      2.00000
     95      -8.9829      2.00000
     96      -8.9718      2.00000
     97      -8.9188      2.00000
     98      -8.7303      2.00000
     99      -8.6745      2.00000
    100      -8.5043      2.00000
    101      -8.4844      2.00000
    102      -8.4461      2.00000
    103      -8.4152      2.00000
    104      -8.3883      2.00000
    105      -8.3621      2.00000
    106      -8.2705      2.00000
    107      -8.2686      2.00000
    108      -8.2342      2.00000
    109      -8.2068      2.00000
    110      -8.0938      2.00000
    111      -7.9968      2.00000
    112      -7.9573      2.00000
    113      -7.9369      2.00000
    114      -7.8780      2.00000
    115      -7.8502      2.00000
    116      -7.8228      2.00000
    117      -7.7889      2.00000
    118      -7.7815      2.00000
    119      -7.7246      2.00000
    120      -7.6725      2.00000
    121      -7.6513      2.00000
    122      -7.6267      2.00000
    123      -7.5955      2.00000
    124      -7.5688      2.00000
    125      -7.5630      2.00000
    126      -7.5513      2.00000
    127      -7.5332      2.00000
    128      -7.5153      2.00000
    129      -7.4710      2.00000
    130      -7.4629      2.00000
    131      -7.4269      2.00000
    132      -7.4095      2.00000
    133      -7.3965      2.00000
    134      -7.3303      2.00000
    135      -7.2917      2.00000
    136      -7.2804      2.00000
    137      -7.2495      2.00000
    138      -7.2042      2.00000
    139      -6.9654      2.00000
    140      -6.9151      2.00000
    141      -6.7323      2.00000
    142      -6.3688      2.00000
    143      -5.9992      2.00000
    144      -5.8401      2.00000
    145      -5.6817      2.00000
    146      -5.6221      2.00000
    147      -5.5191      2.00000
    148      -5.4967      2.00000
    149      -5.4910      2.00000
    150      -5.4627      2.00000
    151      -5.4252      2.00000
    152      -5.4113      2.00000
    153      -5.3858      2.00000
    154      -5.3804      2.00000
    155      -5.3553      2.00000
    156      -5.3237      2.00000
    157      -5.3211      2.00000
    158      -5.2922      2.00000
    159      -5.2254      2.00000
    160      -5.2114      2.00000
    161      -5.1937      2.00000
    162      -5.1520      2.00000
    163      -5.1254      2.00000
    164      -5.0743      2.00000
    165      -5.0476      2.00000
    166      -5.0332      2.00000
    167      -5.0188      2.00000
    168      -5.0052      2.00000
    169      -4.9585      2.00000
    170      -4.9478      2.00000
    171      -4.9345      2.00000
    172      -4.9132      2.00000
    173      -4.9003      2.00000
    174      -4.8892      2.00000
    175      -4.8492      2.00000
    176      -4.8051      2.00000
    177      -4.7800      2.00000
    178      -4.7505      2.00000
    179      -4.7415      2.00000
    180      -4.7131      2.00000
    181      -4.6912      2.00000
    182      -4.6756      2.00000
    183      -4.6478      2.00000
    184      -4.6454      2.00000
    185      -4.6083      2.00000
    186      -4.5986      2.00000
    187      -4.5873      2.00000
    188      -4.5618      2.00000
    189      -4.5470      2.00000
    190      -4.5251      2.00000
    191      -4.4937      2.00000
    192      -4.4689      2.00000
    193      -4.4386      2.00000
    194      -4.4131      2.00000
    195      -4.4022      2.00000
    196      -4.3719      2.00000
    197      -4.3403      2.00000
    198      -4.3237      2.00000
    199      -4.2882      2.00000
    200      -4.2646      2.00000
    201      -4.2204      2.00000
    202      -4.1876      2.00000
    203      -4.1473      2.00000
    204      -4.1326      2.00000
    205      -4.1027      2.00000
    206      -4.0916      2.00000
    207      -4.0761      2.00000
    208      -4.0571      2.00000
    209      -4.0447      2.00000
    210      -4.0220      2.00000
    211      -4.0057      2.00000
    212      -3.9695      2.00000
    213      -3.9433      2.00000
    214      -3.9279      2.00000
    215      -3.9203      2.00000
    216      -3.9048      2.00000
    217      -3.8617      2.00000
    218      -3.8507      2.00000
    219      -3.8317      2.00000
    220      -3.7990      2.00000
    221      -3.7746      2.00000
    222      -3.7590      2.00000
    223      -3.7468      2.00000
    224      -3.7378      2.00000
    225      -3.6900      2.00000
    226      -3.6696      2.00000
    227      -3.6662      2.00000
    228      -3.6390      2.00000
    229      -3.6023      2.00000
    230      -3.5801      2.00000
    231      -3.5508      2.00000
    232      -3.5431      2.00000
    233      -3.5250      2.00000
    234      -3.5002      2.00000
    235      -3.4501      2.00000
    236      -3.4440      2.00000
    237      -3.4253      2.00000
    238      -3.4250      2.00000
    239      -3.3512      2.00000
    240      -3.3460      2.00000
    241      -3.3236      2.00000
    242      -3.2856      2.00000
    243      -3.2590      2.00000
    244      -3.2441      2.00000
    245      -3.2101      2.00000
    246      -3.2054      2.00000
    247      -3.1974      2.00000
    248      -3.1899      2.00000
    249      -3.1545      2.00000
    250      -3.1394      2.00000
    251      -3.1341      2.00000
    252      -3.1136      2.00000
    253      -3.0867      2.00000
    254      -3.0716      2.00000
    255      -3.0509      2.00000
    256      -3.0417      2.00000
    257      -3.0159      2.00001
    258      -2.9840      2.00002
    259      -2.9666      2.00003
    260      -2.9533      2.00005
    261      -2.9072      2.00018
    262      -2.8842      2.00035
    263      -2.8684      2.00052
    264      -2.8555      2.00073
    265      -2.8192      2.00174
    266      -2.8008      2.00264
    267      -2.7762      2.00445
    268      -2.7428      2.00855
    269      -2.7199      2.01283
    270      -2.6786      2.02449
    271      -2.6079      2.05474
    272      -2.5991      2.05861
    273      -2.5943      2.06058
    274      -2.5451      2.07058
    275      -2.5143      2.05732
    276      -2.5029      2.04611
    277      -2.4551      1.94764
    278      -2.4369      1.88343
    279      -2.4302      1.85561
    280      -2.4186      1.80236
    281       3.1560      0.00000
    282       3.3665      0.00000
    283       3.5914      0.00000
    284       3.6067      0.00000
    285       4.0943      0.00000
    286       4.2229      0.00000
    287       4.3996      0.00000
    288       4.6223      0.00000
    289       4.6735      0.00000
    290       4.7133      0.00000
    291       4.8579      0.00000
    292       4.9459      0.00000
    293       5.1084      0.00000
    294       5.1552      0.00000
    295       5.2976      0.00000
    296       5.3473      0.00000
    297       5.4883      0.00000
    298       5.5757      0.00000
    299       5.6356      0.00000
    300       5.6661      0.00000
    301       5.7298      0.00000
    302       5.7405      0.00000
    303       5.7845      0.00000
    304       5.8457      0.00000
    305       5.9077      0.00000
    306       5.9611      0.00000
    307       6.0160      0.00000
    308       6.0695      0.00000
    309       6.1366      0.00000
    310       6.1770      0.00000
    311       6.2503      0.00000
    312       6.2717      0.00000
    313       6.3072      0.00000
    314       6.4119      0.00000
    315       6.4521      0.00000
    316       6.4796      0.00000
    317       6.5034      0.00000
    318       6.5122      0.00000
    319       6.5499      0.00000
    320       6.5712      0.00000
    321       6.6224      0.00000
    322       6.6800      0.00000
    323       6.6886      0.00000
    324       6.7272      0.00000
    325       6.7544      0.00000
    326       6.7752      0.00000
    327       6.8455      0.00000
    328       6.8713      0.00000
    329       6.8948      0.00000
    330       6.9178      0.00000
    331       6.9466      0.00000
    332       6.9808      0.00000
    333       7.0092      0.00000
    334       7.0164      0.00000
    335       7.0544      0.00000
    336       7.0951      0.00000
    337       7.1231      0.00000
    338       7.1314      0.00000
    339       7.1552      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1782      2.00000
      2     -21.7011      2.00000
      3     -21.5460      2.00000
      4     -21.5226      2.00000
      5     -21.4710      2.00000
      6     -21.4296      2.00000
      7     -21.4091      2.00000
      8     -21.3852      2.00000
      9     -21.3737      2.00000
     10     -21.3400      2.00000
     11     -21.2849      2.00000
     12     -21.2269      2.00000
     13     -21.1665      2.00000
     14     -21.1036      2.00000
     15     -21.0836      2.00000
     16     -21.0497      2.00000
     17     -20.9659      2.00000
     18     -20.9295      2.00000
     19     -20.8991      2.00000
     20     -20.8035      2.00000
     21     -20.7654      2.00000
     22     -20.7599      2.00000
     23     -20.6647      2.00000
     24     -20.5787      2.00000
     25     -20.5476      2.00000
     26     -20.5142      2.00000
     27     -20.4436      2.00000
     28     -20.4057      2.00000
     29     -20.3443      2.00000
     30     -20.3058      2.00000
     31     -20.2712      2.00000
     32     -20.2281      2.00000
     33     -20.2191      2.00000
     34     -20.1748      2.00000
     35     -20.1445      2.00000
     36     -20.0981      2.00000
     37     -20.0429      2.00000
     38     -20.0215      2.00000
     39     -20.0097      2.00000
     40     -20.0042      2.00000
     41     -19.9961      2.00000
     42     -19.9754      2.00000
     43     -19.9497      2.00000
     44     -19.9372      2.00000
     45     -19.8819      2.00000
     46     -19.8451      2.00000
     47     -19.8366      2.00000
     48     -19.7939      2.00000
     49     -19.7863      2.00000
     50     -19.7668      2.00000
     51     -19.7541      2.00000
     52     -19.7228      2.00000
     53     -19.7129      2.00000
     54     -19.7078      2.00000
     55     -19.6843      2.00000
     56     -19.6739      2.00000
     57     -19.6731      2.00000
     58     -19.6693      2.00000
     59     -19.6520      2.00000
     60     -19.6496      2.00000
     61     -19.6420      2.00000
     62     -19.6294      2.00000
     63     -19.6235      2.00000
     64     -19.6150      2.00000
     65     -19.6025      2.00000
     66     -19.5973      2.00000
     67     -19.5972      2.00000
     68     -19.5927      2.00000
     69     -19.5848      2.00000
     70     -19.3910      2.00000
     71     -11.1758      2.00000
     72     -11.0268      2.00000
     73     -10.9609      2.00000
     74     -10.9337      2.00000
     75     -10.9111      2.00000
     76     -10.7415      2.00000
     77     -10.6934      2.00000
     78     -10.6469      2.00000
     79     -10.6001      2.00000
     80     -10.5581      2.00000
     81     -10.3544      2.00000
     82     -10.2322      2.00000
     83     -10.2007      2.00000
     84     -10.1590      2.00000
     85      -9.8219      2.00000
     86      -9.7928      2.00000
     87      -9.7355      2.00000
     88      -9.5907      2.00000
     89      -9.3695      2.00000
     90      -9.2958      2.00000
     91      -9.2573      2.00000
     92      -9.1341      2.00000
     93      -9.0440      2.00000
     94      -8.9574      2.00000
     95      -8.9269      2.00000
     96      -8.8398      2.00000
     97      -8.7635      2.00000
     98      -8.6523      2.00000
     99      -8.6268      2.00000
    100      -8.6175      2.00000
    101      -8.5691      2.00000
    102      -8.4714      2.00000
    103      -8.4431      2.00000
    104      -8.4159      2.00000
    105      -8.3532      2.00000
    106      -8.3268      2.00000
    107      -8.2935      2.00000
    108      -8.2634      2.00000
    109      -8.2287      2.00000
    110      -8.0910      2.00000
    111      -8.0197      2.00000
    112      -7.9550      2.00000
    113      -7.9031      2.00000
    114      -7.8982      2.00000
    115      -7.7720      2.00000
    116      -7.7546      2.00000
    117      -7.7493      2.00000
    118      -7.7309      2.00000
    119      -7.7189      2.00000
    120      -7.6818      2.00000
    121      -7.6649      2.00000
    122      -7.6363      2.00000
    123      -7.6208      2.00000
    124      -7.5930      2.00000
    125      -7.5558      2.00000
    126      -7.5324      2.00000
    127      -7.5122      2.00000
    128      -7.5010      2.00000
    129      -7.4935      2.00000
    130      -7.4670      2.00000
    131      -7.4501      2.00000
    132      -7.4161      2.00000
    133      -7.3918      2.00000
    134      -7.3616      2.00000
    135      -7.3133      2.00000
    136      -7.3016      2.00000
    137      -7.2765      2.00000
    138      -7.2344      2.00000
    139      -6.9339      2.00000
    140      -6.8927      2.00000
    141      -6.7310      2.00000
    142      -6.4206      2.00000
    143      -5.9373      2.00000
    144      -5.8539      2.00000
    145      -5.6513      2.00000
    146      -5.6337      2.00000
    147      -5.5592      2.00000
    148      -5.5499      2.00000
    149      -5.5388      2.00000
    150      -5.4643      2.00000
    151      -5.4432      2.00000
    152      -5.3847      2.00000
    153      -5.3767      2.00000
    154      -5.3379      2.00000
    155      -5.3098      2.00000
    156      -5.2885      2.00000
    157      -5.2709      2.00000
    158      -5.2390      2.00000
    159      -5.2172      2.00000
    160      -5.1958      2.00000
    161      -5.1699      2.00000
    162      -5.1468      2.00000
    163      -5.1209      2.00000
    164      -5.1011      2.00000
    165      -5.0806      2.00000
    166      -5.0613      2.00000
    167      -5.0470      2.00000
    168      -5.0040      2.00000
    169      -4.9993      2.00000
    170      -4.9765      2.00000
    171      -4.9637      2.00000
    172      -4.9200      2.00000
    173      -4.8934      2.00000
    174      -4.8605      2.00000
    175      -4.8338      2.00000
    176      -4.8189      2.00000
    177      -4.7630      2.00000
    178      -4.7567      2.00000
    179      -4.7475      2.00000
    180      -4.7156      2.00000
    181      -4.6844      2.00000
    182      -4.6754      2.00000
    183      -4.6712      2.00000
    184      -4.6515      2.00000
    185      -4.6306      2.00000
    186      -4.6181      2.00000
    187      -4.5947      2.00000
    188      -4.5760      2.00000
    189      -4.5437      2.00000
    190      -4.5097      2.00000
    191      -4.5011      2.00000
    192      -4.4614      2.00000
    193      -4.4321      2.00000
    194      -4.4108      2.00000
    195      -4.3839      2.00000
    196      -4.3265      2.00000
    197      -4.3119      2.00000
    198      -4.2817      2.00000
    199      -4.2611      2.00000
    200      -4.2006      2.00000
    201      -4.1945      2.00000
    202      -4.1675      2.00000
    203      -4.1321      2.00000
    204      -4.1231      2.00000
    205      -4.1134      2.00000
    206      -4.0925      2.00000
    207      -4.0744      2.00000
    208      -4.0504      2.00000
    209      -4.0465      2.00000
    210      -4.0122      2.00000
    211      -3.9986      2.00000
    212      -3.9815      2.00000
    213      -3.9405      2.00000
    214      -3.9234      2.00000
    215      -3.8914      2.00000
    216      -3.8761      2.00000
    217      -3.8681      2.00000
    218      -3.8561      2.00000
    219      -3.8128      2.00000
    220      -3.8052      2.00000
    221      -3.7764      2.00000
    222      -3.7639      2.00000
    223      -3.7453      2.00000
    224      -3.7370      2.00000
    225      -3.7309      2.00000
    226      -3.6914      2.00000
    227      -3.6889      2.00000
    228      -3.6708      2.00000
    229      -3.6511      2.00000
    230      -3.6401      2.00000
    231      -3.6160      2.00000
    232      -3.5804      2.00000
    233      -3.5533      2.00000
    234      -3.5214      2.00000
    235      -3.4733      2.00000
    236      -3.4662      2.00000
    237      -3.4349      2.00000
    238      -3.4231      2.00000
    239      -3.3808      2.00000
    240      -3.3548      2.00000
    241      -3.3343      2.00000
    242      -3.3040      2.00000
    243      -3.2783      2.00000
    244      -3.2722      2.00000
    245      -3.2593      2.00000
    246      -3.1889      2.00000
    247      -3.1640      2.00000
    248      -3.1565      2.00000
    249      -3.1350      2.00000
    250      -3.1273      2.00000
    251      -3.0951      2.00000
    252      -3.0584      2.00000
    253      -3.0429      2.00000
    254      -3.0226      2.00001
    255      -2.9954      2.00001
    256      -2.9925      2.00001
    257      -2.9766      2.00002
    258      -2.9639      2.00003
    259      -2.9389      2.00007
    260      -2.9368      2.00008
    261      -2.9044      2.00020
    262      -2.8948      2.00026
    263      -2.8690      2.00051
    264      -2.8563      2.00071
    265      -2.8270      2.00145
    266      -2.8175      2.00181
    267      -2.7824      2.00391
    268      -2.7380      2.00933
    269      -2.7212      2.01254
    270      -2.6966      2.01874
    271      -2.6206      2.04891
    272      -2.5867      2.06352
    273      -2.5770      2.06676
    274      -2.5441      2.07047
    275      -2.5319      2.06752
    276      -2.5103      2.05383
    277      -2.4964      2.03796
    278      -2.4879      2.02491
    279      -2.4677      1.98267
    280      -2.4373      1.88481
    281       3.3499      0.00000
    282       3.6075      0.00000
    283       3.9121      0.00000
    284       3.9859      0.00000
    285       4.0176      0.00000
    286       4.0485      0.00000
    287       4.1712      0.00000
    288       4.2538      0.00000
    289       4.5130      0.00000
    290       4.6010      0.00000
    291       4.7203      0.00000
    292       4.7664      0.00000
    293       4.9078      0.00000
    294       5.0366      0.00000
    295       5.2215      0.00000
    296       5.2807      0.00000
    297       5.3366      0.00000
    298       5.4066      0.00000
    299       5.4593      0.00000
    300       5.5572      0.00000
    301       5.6368      0.00000
    302       5.7030      0.00000
    303       5.8820      0.00000
    304       5.9795      0.00000
    305       6.0439      0.00000
    306       6.1343      0.00000
    307       6.1776      0.00000
    308       6.2233      0.00000
    309       6.2748      0.00000
    310       6.3261      0.00000
    311       6.3544      0.00000
    312       6.4184      0.00000
    313       6.4461      0.00000
    314       6.4798      0.00000
    315       6.5115      0.00000
    316       6.5547      0.00000
    317       6.5784      0.00000
    318       6.6159      0.00000
    319       6.6588      0.00000
    320       6.6726      0.00000
    321       6.6995      0.00000
    322       6.7602      0.00000
    323       6.7810      0.00000
    324       6.8157      0.00000
    325       6.8403      0.00000
    326       6.8747      0.00000
    327       6.8778      0.00000
    328       6.8978      0.00000
    329       6.9331      0.00000
    330       6.9460      0.00000
    331       6.9657      0.00000
    332       6.9981      0.00000
    333       7.0039      0.00000
    334       7.0339      0.00000
    335       7.0393      0.00000
    336       7.0668      0.00000
    337       7.1129      0.00000
    338       7.1303      0.00000
    339       7.1657      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 19.185  26.771  -0.001  -0.000  -0.001  -0.003  -0.000  -0.001
 26.771  37.363  -0.002  -0.000  -0.001  -0.003  -0.001  -0.002
 -0.001  -0.002   4.280  -0.000   0.000   7.981  -0.000   0.000
 -0.000  -0.000  -0.000   4.279  -0.000  -0.000   7.981  -0.000
 -0.001  -0.001   0.000  -0.000   4.279   0.000  -0.000   7.981
 -0.003  -0.003   7.981  -0.000   0.000  14.894  -0.001   0.000
 -0.000  -0.001  -0.000   7.981  -0.000  -0.001  14.893  -0.001
 -0.001  -0.002   0.000  -0.000   7.981   0.000  -0.001  14.894
 total augmentation occupancy for first ion, spin component:           1
 13.355  -7.077   0.207   0.022   0.074  -0.084  -0.010  -0.032
 -7.077   3.880  -0.124  -0.015  -0.043   0.049   0.006   0.019
  0.207  -0.124   5.981   0.058  -0.115  -1.969  -0.016   0.044
  0.022  -0.015   0.058   6.437   0.020  -0.015  -2.146  -0.009
  0.074  -0.043  -0.115   0.020   5.970   0.044  -0.009  -1.962
 -0.084   0.049  -1.969  -0.015   0.044   0.668   0.005  -0.017
 -0.010   0.006  -0.016  -2.146  -0.009   0.005   0.735   0.003
 -0.032   0.019   0.044  -0.009  -1.962  -0.017   0.003   0.665


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57519.93312 57527.37123-68968.23291    29.63433   292.14194  -187.92434
  Hartree 67628.58454 67290.44903-56831.83017    38.31510   284.22145   -72.28085
  E(xc)   -2611.17764 -2609.33418 -2610.86827     0.86623    -0.11562    -0.45703
  Local  ************************117911.44324   -42.91267  -578.44685   217.31097
  n-local  -802.68465  -795.15249  -778.88393    -8.67032    -0.90033    -3.03468
  augment   337.06045   331.19547   328.69555    -0.49257     0.28315     2.98569
  Kinetic 10560.03439 10465.99864 10424.85695   -10.17563     2.97344    45.20129
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -15.6701617    -25.6482587    -41.2223409      6.5644705      0.1571763      1.8010371
  in kB      -11.2863029    -18.4729438    -29.6900463      4.7280049      0.1132049      1.2971819
  external PRESSURE =     -19.8164310 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
 -----------------------------------------------------------------------------------------------
   0.480E+01 0.105E+02 0.739E+02   -.443E+01 -.987E+01 -.739E+02   -.419E+00 -.654E+00 -.279E-01   0.409E-03 0.577E-04 0.220E-03
   0.216E+01 0.770E+01 0.232E+03   -.229E+01 -.748E+01 -.231E+03   0.736E-01 -.274E+00 -.381E+00   0.455E-03 0.454E-04 0.173E-03
   0.378E+02 0.563E+02 -.457E+03   -.378E+02 -.574E+02 0.457E+03   -.778E-01 0.115E+01 -.183E+00   0.139E-03 0.171E-03 0.149E-04
   0.215E+01 -.921E+01 0.508E+03   -.250E+01 0.119E+02 -.509E+03   0.329E+00 -.269E+01 0.137E+01   0.527E-03 -.280E-03 0.467E-03
   0.180E+02 -.182E+01 -.746E+02   -.153E+02 0.254E+01 0.752E+02   -.288E+01 -.431E+00 -.123E+01   0.104E-03 -.106E-03 0.323E-03
   0.815E+01 0.265E+00 0.376E+03   -.794E+01 -.980E-01 -.376E+03   -.197E+00 -.157E+00 0.188E+00   0.294E-03 -.192E-03 0.723E-03
   -.137E+02 0.762E+01 -.217E+03   0.763E+01 -.484E+01 0.218E+03   0.606E+01 -.277E+01 -.132E+01   0.299E-03 0.393E-03 0.295E-03
   0.298E+00 0.316E+00 0.751E+02   -.298E+00 -.408E+00 -.751E+02   -.404E-01 -.691E-01 0.950E-01   0.436E-03 -.266E-04 0.313E-03
   -.387E+00 0.575E+01 0.228E+03   0.373E+00 -.537E+01 -.228E+03   0.496E-01 -.366E+00 -.289E+00   0.464E-03 -.485E-05 0.162E-03
   0.208E+02 -.553E+02 -.447E+03   -.213E+02 0.560E+02 0.448E+03   0.642E+00 -.552E+00 -.144E+01   -.195E-03 -.272E-03 0.789E-04
   0.298E+01 -.144E+02 0.510E+03   -.320E+01 0.170E+02 -.511E+03   0.238E+00 -.259E+01 0.153E+01   0.449E-03 0.229E-03 0.136E-03
   0.130E+02 0.563E+01 -.995E+02   -.123E+02 -.552E+01 0.991E+02   -.500E+00 -.597E-01 0.290E+00   0.555E-04 0.125E-03 0.224E-03
   0.661E+01 -.219E+01 0.374E+03   -.653E+01 0.217E+01 -.374E+03   -.906E-01 -.265E-01 0.255E+00   0.240E-03 0.171E-03 0.782E-03
   -.142E+01 0.110E+02 -.275E+03   0.223E+01 -.114E+02 0.276E+03   -.818E+00 0.352E+00 -.363E+00   0.273E-03 -.188E-03 0.821E-05
   -.395E+01 -.187E+01 0.805E+02   0.407E+01 0.136E+01 -.810E+02   -.518E-01 0.421E+00 0.238E+00   -.439E-03 0.335E-04 0.232E-03
   -.632E+01 0.635E+01 0.227E+03   0.631E+01 -.602E+01 -.227E+03   0.705E-01 -.326E+00 0.170E+00   -.450E-03 0.749E-04 0.565E-03
   -.434E+02 0.915E+02 -.487E+03   0.406E+02 -.875E+02 0.484E+03   0.292E+01 -.400E+01 0.234E+01   -.155E-03 0.128E-03 -.226E-03
   -.575E+01 -.440E+01 0.511E+03   0.531E+01 0.721E+01 -.513E+03   0.452E+00 -.279E+01 0.152E+01   -.569E-03 -.609E-05 0.531E-03
   0.134E+01 -.158E+02 -.670E+02   -.180E+01 0.171E+02 0.665E+02   0.252E+00 -.385E+00 0.148E+00   -.943E-04 -.134E-03 0.120E-04
   -.121E+01 0.623E+00 0.381E+03   0.126E+01 -.680E+00 -.380E+03   -.128E-01 0.543E-01 -.447E+00   -.278E-03 -.194E-03 0.502E-03
   -.758E+01 -.207E+02 -.224E+03   0.102E+02 0.208E+02 0.223E+03   -.261E+01 -.415E-01 0.128E+01   -.311E-03 -.565E-04 -.294E-04
   -.320E+01 -.832E+01 0.745E+02   0.302E+01 0.736E+01 -.741E+02   0.117E+00 0.883E+00 -.233E+00   -.564E-03 0.880E-04 0.341E-03
   0.541E-01 0.453E+01 0.232E+03   0.219E+00 -.432E+01 -.233E+03   -.285E+00 -.180E+00 0.183E+00   -.363E-03 -.712E-04 0.535E-03
   -.164E+02 -.793E+02 -.459E+03   0.136E+02 0.806E+02 0.464E+03   0.282E+01 -.137E+01 -.505E+01   0.182E-04 -.960E-04 -.359E-03
   -.651E+01 -.670E+01 0.512E+03   0.592E+01 0.949E+01 -.514E+03   0.587E+00 -.278E+01 0.154E+01   -.492E-03 0.281E-03 0.430E-03
   -.462E+01 0.284E+01 -.104E+03   0.363E+01 -.431E+01 0.102E+03   0.136E+01 0.820E+00 0.240E+01   -.439E-04 0.134E-03 -.118E-03
   -.260E+01 -.647E+01 0.385E+03   0.240E+01 0.606E+01 -.385E+03   0.212E+00 0.386E+00 -.207E+00   -.212E-03 0.263E-03 0.437E-03
   -.273E+02 0.204E+02 -.280E+03   0.237E+02 -.202E+02 0.279E+03   0.360E+01 -.744E-01 0.873E+00   -.305E-03 0.103E-03 -.696E-04
   -.300E+02 0.258E+02 -.542E+03   0.339E+02 -.256E+02 0.539E+03   -.383E+01 -.305E+00 0.282E+01   0.305E-03 -.163E-04 -.154E-03
   0.200E+01 0.635E+02 -.568E+03   -.407E+01 -.626E+02 0.565E+03   0.205E+01 -.868E+00 0.311E+01   -.103E-03 0.502E-04 -.323E-03
   0.317E+02 -.207E+02 -.551E+03   -.274E+02 0.205E+02 0.555E+03   -.416E+01 0.167E+00 -.349E+01   -.761E-03 0.140E-04 -.882E-03
   0.761E+02 -.478E+02 0.903E+03   -.959E+02 0.409E+02 -.928E+03   0.198E+02 0.690E+01 0.254E+02   0.466E-03 0.136E-03 -.332E-03
   0.538E+02 -.266E+02 -.113E+03   -.641E+02 0.387E+02 0.126E+03   0.101E+02 -.121E+02 -.131E+02   0.754E-04 0.177E-03 0.213E-03
   0.108E+03 0.536E+01 0.458E+03   -.132E+03 -.708E+01 -.458E+03   0.240E+02 0.177E+01 -.455E+00   0.833E-03 -.229E-03 0.671E-03
   0.740E+02 0.988E+02 -.342E+03   -.812E+02 -.110E+03 0.323E+03   0.716E+01 0.109E+02 0.192E+02   0.496E-03 0.394E-03 0.178E-03
   -.383E+02 0.794E+02 0.863E+03   0.318E+02 -.108E+03 -.848E+03   0.656E+01 0.291E+02 -.146E+02   0.498E-03 -.556E-03 0.302E-03
   -.622E+02 -.288E+02 0.707E+02   0.806E+02 0.383E+02 -.797E+02   -.185E+02 -.956E+01 0.890E+01   0.576E-03 -.184E-03 0.206E-03
   -.858E+02 0.659E+01 0.448E+03   0.107E+03 -.917E+01 -.448E+03   -.212E+02 0.246E+01 -.266E+00   0.269E-03 -.197E-03 0.904E-03
   0.752E+01 -.248E+02 -.637E+03   0.172E+01 0.120E+02 0.655E+03   -.924E+01 0.128E+02 -.188E+02   0.199E-03 0.239E-03 0.716E-04
   0.168E+02 0.974E+02 0.709E+03   -.205E+02 -.120E+03 -.713E+03   0.371E+01 0.230E+02 0.414E+01   -.284E-03 -.331E-03 0.135E-02
   0.587E+02 -.582E+01 -.955E+02   -.728E+02 0.285E+01 0.795E+02   0.136E+02 0.228E+01 0.173E+02   0.518E-03 -.237E-04 0.187E-04
   0.166E+02 -.937E+02 0.641E+03   -.184E+02 0.115E+03 -.636E+03   0.169E+01 -.212E+02 -.465E+01   0.856E-03 -.165E-03 0.108E-02
   0.472E+02 -.742E+02 -.322E+03   -.525E+02 0.896E+02 0.339E+03   0.529E+01 -.155E+02 -.169E+02   0.502E-03 0.473E-04 0.598E-03
   -.217E+02 0.972E+02 0.160E+03   0.285E+02 -.119E+03 -.151E+03   -.677E+01 0.217E+02 -.905E+01   0.105E-02 0.183E-03 -.941E-04
   0.760E+02 0.885E+02 -.858E+03   -.793E+02 -.720E+02 0.888E+03   0.330E+01 -.166E+02 -.303E+02   0.113E-03 0.364E-03 -.255E-03
   -.252E+02 -.456E+02 0.303E+03   0.317E+02 0.587E+02 -.314E+03   -.653E+01 -.131E+02 0.106E+02   0.151E-03 -.101E-03 0.395E-03
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 -----------------------------------------------------------------------------------------------
   -.955E+02 -.793E+02 0.482E+02   -.412E-12 0.284E-13 -.202E-11   0.955E+02 0.793E+02 -.481E+02   -.632E-03 0.402E-03 0.227E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.19571      1.27654      9.04834        -0.051443      0.003842      0.049094
      3.58959      1.21708      7.20073        -0.061870     -0.049708      0.027253
      2.94708      0.86955     14.27086        -0.073405      0.030655      0.046394
      0.92656      3.88259      3.51145        -0.025180     -0.003304      0.085362
      0.85831      3.73111     10.84176        -0.196947      0.293322     -0.671282
      3.37277      3.62283      5.36114         0.018112      0.009629      0.075735
      3.32816      3.40002     12.58082        -0.011174      0.013973     -0.059540
      1.20356      6.15965      8.95365        -0.039877     -0.160178      0.093882
      3.64701      6.09212      7.18926         0.035859      0.017405      0.112935
      3.05849      5.81492     14.36804         0.096963      0.124940     -0.039672
      1.05408      8.74028      3.43899         0.016494      0.001213      0.093927
      0.80825      8.54511     10.86511         0.148236      0.047821     -0.109939
      3.45220      8.50379      5.35799        -0.001802     -0.043122      0.096071
      3.30636      8.20944     12.61550        -0.015065     -0.121889      0.070057
      6.03615      1.69686      9.06506         0.064842     -0.089895     -0.221450
      8.42030      0.97298      7.22532         0.069252      0.003937      0.001644
      7.88910      1.21617     14.47546         0.063490      0.009991     -0.029240
      5.76205      3.60490      3.48479         0.011984      0.020119      0.081780
      5.79472      4.14746     10.80471        -0.203427      0.896712     -0.315346
      8.20043      3.39586      5.38124         0.033767     -0.002064      0.100243
      8.11409      3.45280     12.56157        -0.005416      0.013116      0.026720
      6.10805      6.62384      9.02796        -0.057096     -0.077740      0.117744
      8.48264      5.90085      7.15209        -0.013035      0.030716      0.091625
      7.92986      6.43973     15.32277         0.001182     -0.035698      0.056004
      5.83325      8.48218      3.46283        -0.001075      0.013806      0.088337
      5.69748      9.02149     10.85720         0.359322     -0.651561      0.517733
      8.29882      8.29484      5.30974         0.010663     -0.017097      0.127065
      8.13374      8.34842     12.78141         0.051327      0.080227     -0.011473
      9.38913      3.80466     15.24657         0.028050     -0.010526     -0.013562
      5.25816      2.17749     15.30149        -0.015561      0.049757      0.052355
      5.96092      4.81889     16.89760         0.128102     -0.013137      0.101324
      0.64439      0.17696      2.42622        -0.011048     -0.009266     -0.032876
      0.74100      0.30869     10.27768        -0.138259      0.050968     -0.161970
      2.88448      2.37469      6.29324        -0.005215      0.041938     -0.022354
      2.96506      1.82545     12.93544         0.021039     -0.026520      0.015672
      1.45151      2.64674      2.52576         0.005990      0.007740     -0.041913
      1.46876      2.72366      9.72716        -0.032917     -0.083151     -0.059303
      4.02164      4.79926      6.28100         0.008796     -0.110945     -0.061007
      3.41934      4.29609     13.93959         0.002838      0.003318      0.038684
      4.47974      3.03892      4.31776         0.056588     -0.021567     -0.052147
      4.31661      3.68215     11.26569        -0.477781     -0.690382      1.303143
      2.11706      4.27240      4.55941        -0.072179      0.018689     -0.055727
      1.87801      3.95271     12.04698        -0.007332     -0.014880     -0.006072
      2.55190      0.71329      8.35220         0.042232      0.001874     -0.030811
      1.45619      0.71632     14.91850         0.004266     -0.003379     -0.044134
      0.08341      1.43866      7.87971        -0.020726      0.031088     -0.047316
      8.72907      2.27389     15.42667        -0.045090     -0.000701     -0.005884
      0.44175      5.09899      2.57529         0.004502     -0.002264     -0.019317
      0.63773      5.16482     10.10864        -0.232512      0.110992     -0.323422
      2.95125      7.26048      6.28911        -0.024783      0.084282     -0.069701
      3.59220      6.69692     13.09317        -0.040340     -0.000591      0.074035
      1.56248      7.45987      2.50371         0.001910     -0.012696     -0.034094
      1.35048      7.61258      9.66019        -0.017886      0.092702      0.103499
      4.05657      9.69745      6.29069         0.017232     -0.063100     -0.044553
      3.63524      9.19900     13.86969         0.007268     -0.058146     -0.041172
      4.59099      7.91576      4.35308         0.062767      0.008214     -0.045391
      4.23281      8.50859     11.33557         0.398835      0.282766     -0.480514
      2.22236      9.13945      4.50719        -0.069760      0.020732     -0.057574
      1.76027      8.48644     12.18109         0.067240     -0.013470      0.049818
      2.64685      5.65476      8.40204         0.017640      0.022833     -0.052698
      0.22681      6.28753      7.66557         0.011379      0.047621     -0.047650
      9.03749      5.30671     15.88810         0.035781     -0.036817     -0.007075
      5.38392      9.65427      2.45359         0.028571     -0.019164     -0.029099
      5.55520      0.81078     10.34841         0.081755     -0.042643      0.242699
      7.91224      1.92803      6.01403        -0.024022      0.063941     -0.029412
      7.59772      1.97181     13.04409        -0.011716      0.007256     -0.010044
      6.28554      2.33641      2.54176        -0.007010     -0.005748     -0.033809
      6.36658      3.19261      9.61539         0.064146     -0.050010      0.200107
      8.51294      4.36385      6.64820        -0.006060     -0.107755     -0.089655
      8.92385      4.19917     13.73285         0.018258      0.003761      0.022681
      9.44878      3.23774      4.36018         0.093967     -0.016578     -0.078694
      9.16950      3.21020     11.41731         1.073677     -0.323164     -1.708256
      6.92645      3.97821      4.56292        -0.072132      0.021718     -0.052426
      6.82873      4.26508     12.05590        -0.010563      0.005569      0.006009
      7.34095      0.97883      8.43504        -0.100357      0.032146      0.066094
      6.47456      1.02843     15.30111         0.055712     -0.067447     -0.010253
      4.89956      1.84076      7.92183         0.038889      0.016112      0.053207
      3.80641      1.48273     15.52936        -0.010797     -0.038145      0.018376
      5.34721      4.79373      2.48188         0.013662      0.008979     -0.047769
      5.67529      5.67096     10.26805        -0.191687      0.029109     -0.327266
      7.99725      6.80777      5.89551        -0.018707      0.076234     -0.069903
      8.02667      7.01599     13.76387         0.003698      0.019952     -0.037297
      6.32564      7.19929      2.52386         0.009419      0.001819     -0.030897
      6.26555      8.12359      9.63228        -0.018240      0.120406     -0.049054
      8.61515      9.23336      6.60173         0.006363     -0.074286     -0.060996
      8.58113      9.54917     13.93314        -0.003251     -0.002525     -0.024320
      9.54610      8.16156      4.28925         0.094243     -0.005268     -0.074011
      9.07397      8.10290     11.39116        -1.004217      0.237386      2.087616
      7.02883      8.89158      4.49465        -0.085636      0.052782     -0.077240
      6.70239      8.85239     12.16933        -0.037770      0.011279     -0.018480
      7.51065      6.08997      8.43386         0.001640     -0.015130     -0.030611
      6.50456      5.68907     15.59755        -0.023192     -0.074486      0.045865
      5.01577      6.66898      7.83504        -0.034397      0.015950     -0.083737
      3.91443      6.00522     15.73613         0.061591     -0.081937     -0.351268
      5.41722      3.36235     16.38096         0.063056     -0.007698     -0.004159
      5.26273      2.71127     13.73880        -0.018065      0.046972     -0.067937
      8.15873      7.65874     16.39925         0.043992      0.016072      0.021209
      1.17495      3.59660     15.75252        -0.048019      0.000981     -0.011780
      1.51962      6.32325     14.57856        -0.033825     -0.001268     -0.030375
      7.22548      4.41378     17.90090         0.017818      0.040363     -0.072248
      4.91109      5.59562     17.92774         0.065573     -0.050903     -0.145049
      0.95210      1.12076      2.52247        -0.001061     -0.003567      0.005040
      1.89314      2.93082      1.70904         0.006691     -0.012110      0.018263
      0.88183      5.99330      2.57623        -0.000601     -0.007504      0.010403
      1.99364      7.70856      1.66965         0.000932     -0.009805      0.033819
      5.71907      0.84666      2.54068         0.000958     -0.012897     -0.012656
      6.66177      2.60193      1.68657         0.001517     -0.006244      0.023178
      5.72170      5.71592      2.54705         0.005367     -0.006218      0.007813
      6.71525      7.45201      1.67072         0.007556     -0.012723      0.030172
      5.95632      2.27566     13.19462         0.050487      0.014835     -0.027280
      0.77335      0.15918     14.49373         0.023700      0.024272     -0.000252
      7.54118      8.40689     16.34621         0.011054      0.030326      0.013759
      1.44200      2.65441     15.78358         0.003793      0.018373     -0.000859
      1.04798      6.02532     15.37982        -0.047087      0.017826     -0.005331
      7.94326      5.06756     17.95717         0.038393     -0.086813     -0.017623
      5.24898      5.56379     18.83633         0.050958     -0.047325      0.122027
      3.58901      6.45187     16.52175        -0.164772      0.191796      0.309753
 -----------------------------------------------------------------------------------
    total drift:                                0.032435     -0.032653      0.069525


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.5228035356 eV

  energy  without entropy=     -846.6729750195  energy(sigma->0) =     -846.57286070
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.517   2.115
    2        0.619   0.978   0.513   2.110
    3        0.630   0.983   0.500   2.112
    4        0.627   0.982   0.504   2.113
    5        0.624   0.997   0.531   2.153
    6        0.619   0.975   0.509   2.103
    7        0.607   0.931   0.475   2.013
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.631   0.992   0.507   2.130
   11        0.627   0.983   0.505   2.115
   12        0.621   0.986   0.519   2.126
   13        0.619   0.974   0.508   2.102
   14        0.628   0.999   0.527   2.153
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.619   0.946   0.471   2.036
   18        0.629   0.982   0.501   2.112
   19        0.623   0.988   0.520   2.131
   20        0.617   0.981   0.520   2.118
   21        0.637   1.033   0.558   2.228
   22        0.619   0.988   0.526   2.133
   23        0.621   0.988   0.524   2.133
   24        0.618   0.936   0.461   2.015
   25        0.629   0.983   0.501   2.112
   26        0.615   0.966   0.502   2.084
   27        0.617   0.981   0.519   2.116
   28        0.597   0.882   0.424   1.903
   29        0.622   0.951   0.469   2.042
   30        0.624   0.971   0.493   2.088
   31        0.617   0.937   0.460   2.014
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.237
   34        1.234   2.988   0.006   4.228
   35        1.237   2.973   0.006   4.216
   36        1.238   2.972   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.232   2.996   0.005   4.234
   39        1.238   2.999   0.006   4.243
   40        1.235   2.990   0.006   4.230
   41        1.234   2.978   0.005   4.217
   42        1.234   2.991   0.005   4.230
   43        1.238   3.004   0.006   4.248
   44        1.235   2.992   0.006   4.232
   45        1.239   2.969   0.010   4.218
   46        1.230   3.006   0.005   4.241
   47        1.236   2.959   0.006   4.201
   48        1.239   2.972   0.009   4.220
   49        1.232   2.998   0.005   4.236
   50        1.234   2.989   0.006   4.229
   51        1.239   2.989   0.006   4.234
   52        1.238   2.972   0.010   4.219
   53        1.233   3.002   0.005   4.240
   54        1.233   2.993   0.005   4.231
   55        1.241   2.983   0.007   4.231
   56        1.235   2.990   0.006   4.231
   57        1.232   3.007   0.005   4.244
   58        1.234   2.992   0.005   4.231
   59        1.234   2.997   0.005   4.237
   60        1.235   2.990   0.006   4.231
   61        1.233   3.001   0.005   4.240
   62        1.241   2.953   0.006   4.200
   63        1.239   2.972   0.009   4.220
   64        1.235   2.993   0.006   4.233
   65        1.233   2.998   0.006   4.237
   66        1.242   2.989   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   3.002   0.005   4.240
   70        1.242   2.997   0.007   4.246
   71        1.230   3.005   0.005   4.240
   72        1.233   3.021   0.006   4.259
   73        1.233   2.995   0.005   4.233
   74        1.238   2.999   0.006   4.243
   75        1.231   3.006   0.005   4.242
   76        1.240   2.954   0.007   4.200
   77        1.231   3.006   0.005   4.241
   78        1.242   2.973   0.007   4.222
   79        1.238   2.974   0.009   4.221
   80        1.234   3.002   0.005   4.241
   81        1.235   2.995   0.006   4.235
   82        1.228   2.964   0.004   4.197
   83        1.238   2.972   0.010   4.220
   84        1.233   2.999   0.006   4.238
   85        1.232   3.000   0.005   4.237
   86        1.233   2.945   0.005   4.183
   87        1.229   3.008   0.004   4.242
   88        1.238   2.952   0.005   4.196
   89        1.233   2.993   0.005   4.232
   90        1.229   2.982   0.004   4.216
   91        1.231   3.009   0.005   4.245
   92        1.239   2.971   0.006   4.216
   93        1.230   3.008   0.005   4.243
   94        1.240   2.989   0.010   4.239
   95        1.228   3.000   0.004   4.232
   96        1.246   2.979   0.011   4.236
   97        1.244   2.954   0.011   4.209
   98        1.246   2.956   0.011   4.213
   99        1.245   2.961   0.010   4.216
  100        1.245   2.950   0.011   4.205
  101        1.248   2.946   0.011   4.205
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.154
  111        0.147   0.006   0.000   0.154
  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        0.153   0.006   0.000   0.159
  116        0.155   0.006   0.000   0.161
  117        0.154   0.006   0.000   0.161
--------------------------------------------------
tot         108.14  239.29   16.10  363.53
 

 total amount of memory used by VASP MPI-rank0   426140. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12074. 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):     1098.501
                            User time (sec):      888.119
                          System time (sec):      210.383
                         Elapsed time (sec):     1099.527
  
                   Maximum memory used (kb):      945380.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       330270
                          Major page faults:            0
                 Voluntary context switches:        25532