./iterations/neb0_image08_iter27_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.01  04:29:53
 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  0.304  0.089  0.609-  55 1.62  45 1.64  78 1.64  35 1.65
   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 1.60  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  0.343  0.351  0.538-  39 1.64  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  0.319  0.598  0.616-  94 1.62  39 1.63  99 1.64  51 1.65
  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  88 1.63  59 1.63
  13  0.354  0.873  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.341  0.841  0.539-  57 1.61  51 1.62  55 1.62  59 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  0.812  0.122  0.617-  66 1.65  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  68 1.63  74 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 1.57  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  0.812  0.656  0.653-  92 1.63  97 1.64  82 1.67  62 1.69
  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  0.836  0.856  0.545-  90 1.64  82 1.66  88 1.68  86 1.72
  29  0.965  0.388  0.651-  98 1.62  70 1.63  62 1.67  47 1.68
  30  0.543  0.221  0.653-  95 1.60  78 1.62  96 1.65  76 1.68
  31  0.606  0.497  0.720-  95 1.65 100 1.66  92 1.66 101 1.67
  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  0.305  0.190  0.553-   3 1.65   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  0.356  0.442  0.596-  10 1.63   7 1.64
  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  0.407  0.515-   5 1.60   7 1.64
  44  0.262  0.073  0.357-   1 1.63   2 1.63
  45  0.151  0.074  0.637- 111 0.98   3 1.64
  46  0.009  0.148  0.336-  16 1.62   1 1.62
  47  0.896  0.231  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  0.376  0.689  0.562-  14 1.62  10 1.65
  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  0.943  0.592-   3 1.62  14 1.62
  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  0.182  0.866  0.520-  14 1.63  12 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  0.928  0.543  0.678-  29 1.67  24 1.69
  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  0.782  0.200  0.556-  21 1.64  17 1.65
  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  0.430  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 1.57   5 1.63
  73  0.711  0.408  0.195-  20 1.62  18 1.63
  74  0.701  0.437  0.515-  21 1.60  19 1.63
  75  0.753  0.100  0.360-  15 1.62  16 1.62
  76  0.667  0.100  0.652-  17 1.65  30 1.68
  77  0.503  0.189  0.338-  15 1.62   2 1.62
  78  0.395  0.149  0.663-  30 1.62   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  0.827  0.718  0.587-  28 1.66  24 1.67
  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  0.885  0.979  0.594-  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 1.68
  89  0.721  0.912  0.192-  27 1.62  25 1.63
  90  0.689  0.908  0.519-  28 1.64  26 1.66
  91  0.771  0.625  0.360-  22 1.61  23 1.62
  92  0.666  0.578  0.663-  24 1.63  31 1.66
  93  0.515  0.684  0.334-  22 1.62   9 1.62
  94  0.401  0.618  0.676- 117 0.97  10 1.62
  95  0.556  0.344  0.698-  30 1.60  31 1.65
  96  0.543  0.275  0.586- 110 0.99  30 1.65
  97  0.831  0.781  0.699- 112 0.97  24 1.64
  98  0.121  0.365  0.672- 113 0.98  29 1.62
  99  0.160  0.649  0.623- 114 0.98  10 1.64
 100  0.733  0.451  0.763- 115 0.97  31 1.66
 101  0.506  0.582  0.766- 116 0.99  31 1.67
 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  0.614  0.231  0.562-  96 0.99
 111  0.081  0.017  0.619-  45 0.98
 112  0.770  0.859  0.695-  97 0.97
 113  0.147  0.268  0.673-  98 0.98
 114  0.110  0.616  0.657-  99 0.98
 115  0.810  0.514  0.768- 100 0.97
 116  0.535  0.574  0.806- 101 0.99
 117  0.369  0.674  0.707-  94 0.97
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     9.7443200000
 C/A-ratio  =     2.4042395980
  
  Lattice vectors:
  
 A1 = (   9.7443200000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.7443200000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  23.4276800000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The constrained configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2224.4997

  direct lattice vectors                    reciprocal lattice vectors
     9.744320000  0.000000000  0.000000000     0.102623888  0.000000000  0.000000000
     0.000000000  9.744320000  0.000000000     0.000000000  0.102623888  0.000000000
     0.000000000  0.000000000 23.427680000     0.000000000  0.000000000  0.042684551

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551

  position of ions in fractional coordinates (direct lattice)
     0.122708210  0.131003010  0.386224280
     0.368377360  0.124901560  0.307360020
     0.304372580  0.089211570  0.609383960
     0.095087420  0.398446480  0.149884770
     0.088083260  0.382900580  0.462775670
     0.346126680  0.371788480  0.228837960
     0.342591590  0.351092090  0.537689110
     0.123513520  0.632127470  0.382182410
     0.374270200  0.625197460  0.306870530
     0.318940260  0.598215500  0.616270880
     0.108174080  0.896961160  0.146791780
     0.082945370  0.876932690  0.463772410
     0.354278110  0.872692210  0.228703300
     0.340675070  0.841362190  0.538664970
     0.619453500  0.174138420  0.386938210
     0.864124340  0.099851340  0.308409650
     0.812024880  0.122130100  0.616919450
     0.591324000  0.369948790  0.148746830
     0.594677060  0.425628210  0.461194030
     0.841559710  0.348496770  0.229695660
     0.833000470  0.353673920  0.536156810
     0.626832200  0.679764250  0.385354210
     0.870521790  0.605568120  0.305283710
     0.811806290  0.656374360  0.652909810
     0.598630590  0.870474400  0.147809220
     0.584697250  0.925820420  0.463434500
     0.851657300  0.851248390  0.226644050
     0.835767880  0.855910010  0.545234650
     0.964659860  0.388409410  0.650626020
     0.543325800  0.220739470  0.652989910
     0.606392090  0.496805610  0.719837810
     0.066130040  0.018159820  0.103561910
     0.076044610  0.031678540  0.438698210
     0.296016230  0.243699780  0.268624250
     0.305402950  0.189605340  0.552830300
     0.148959930  0.271619060  0.107811100
     0.150729670  0.279512670  0.415199250
     0.412716250  0.492519190  0.268101670
     0.355615390  0.442235680  0.596297250
     0.459728000  0.311865900  0.184301580
     0.442987220  0.377876510  0.480870870
     0.217261260  0.438449830  0.194616580
     0.193404500  0.406616820  0.514508040
     0.261885800  0.073200270  0.356510000
     0.151061730  0.073950840  0.637060540
     0.008559350  0.147641230  0.336342060
     0.895963650  0.231458590  0.658008390
     0.045334420  0.523278400  0.109925120
     0.065445830  0.530034350  0.431482710
     0.302869110  0.745098970  0.268447790
     0.376255300  0.688852240  0.561520850
     0.160348100  0.765560370  0.106869640
     0.138591090  0.781232660  0.412340780
     0.416300640  0.995190500  0.268515350
     0.372872590  0.943457150  0.591790740
     0.471145720  0.812345780  0.185809180
     0.434386930  0.873184210  0.483853580
     0.228066920  0.937925540  0.192387240
     0.182153380  0.866449130  0.519730200
     0.271629630  0.580313010  0.358637480
     0.023275980  0.645250800  0.327201400
     0.928122200  0.542966740  0.677953980
     0.552519190  0.990758500  0.104730600
     0.570096510  0.083205720  0.441717140
     0.811984560  0.197861670  0.256706140
     0.782197930  0.200365290  0.555888860
     0.645046160  0.239771430  0.108493720
     0.653363360  0.327638500  0.410428400
     0.873631380  0.447835650  0.283775420
     0.916476930  0.429704130  0.586171130
     0.969670490  0.332269280  0.186112200
     0.941009910  0.329442710  0.487342570
     0.710819450  0.408258950  0.194766300
     0.701068940  0.437028750  0.514630630
     0.753356380  0.100451130  0.360046030
     0.666569830  0.099969800  0.651815750
     0.502812360  0.188906410  0.338139770
     0.395293270  0.148547430  0.663049850
     0.548751600  0.491951550  0.105937890
     0.582420420  0.581976160  0.438287040
     0.820709270  0.698640310  0.251647190
     0.826721150  0.717847910  0.586885860
     0.649162050  0.738819110  0.107729870
     0.642995080  0.833674090  0.411149580
     0.884119760  0.947563390  0.281791850
     0.885436200  0.978699100  0.593559640
     0.979658240  0.837571410  0.183084820
     0.931205900  0.831550840  0.486226350
     0.721326350  0.912488240  0.191851980
     0.688536980  0.908245270  0.519389840
     0.770772090  0.624976230  0.359995680
     0.665787870  0.578354640  0.662806910
     0.514737690  0.684396840  0.334435130
     0.400666330  0.617696610  0.675695900
     0.555567490  0.343652090  0.698210760
     0.543210980  0.274519810  0.586196560
     0.830812210  0.780872380  0.699070510
     0.120952130  0.365389490  0.672367180
     0.159896190  0.649359560  0.623232380
     0.732772950  0.451472790  0.763325950
     0.506163220  0.582324770  0.765578760
     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
     0.613791420  0.230814490  0.562199750
     0.081251340  0.016802660  0.618617820
     0.769539400  0.859012140  0.695240160
     0.146931900  0.268204970  0.673414430
     0.110060610  0.616281430  0.656752900
     0.809589900  0.514366660  0.767666190
     0.534680760  0.573590300  0.806144490
     0.369440880  0.673814840  0.707386450

  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
   0.30437258  0.08921157  0.60938396
   0.09508742  0.39844648  0.14988477
   0.08808326  0.38290058  0.46277567
   0.34612668  0.37178848  0.22883796
   0.34259159  0.35109209  0.53768911
   0.12351352  0.63212747  0.38218241
   0.37427020  0.62519746  0.30687053
   0.31894026  0.59821550  0.61627088
   0.10817408  0.89696116  0.14679178
   0.08294537  0.87693269  0.46377241
   0.35427811  0.87269221  0.22870330
   0.34067507  0.84136219  0.53866497
   0.61945350  0.17413842  0.38693821
   0.86412434  0.09985134  0.30840965
   0.81202488  0.12213010  0.61691945
   0.59132400  0.36994879  0.14874683
   0.59467706  0.42562821  0.46119403
   0.84155971  0.34849677  0.22969566
   0.83300047  0.35367392  0.53615681
   0.62683220  0.67976425  0.38535421
   0.87052179  0.60556812  0.30528371
   0.81180629  0.65637436  0.65290981
   0.59863059  0.87047440  0.14780922
   0.58469725  0.92582042  0.46343450
   0.85165730  0.85124839  0.22664405
   0.83576788  0.85591001  0.54523465
   0.96465986  0.38840941  0.65062602
   0.54332580  0.22073947  0.65298991
   0.60639209  0.49680561  0.71983781
   0.06613004  0.01815982  0.10356191
   0.07604461  0.03167854  0.43869821
   0.29601623  0.24369978  0.26862425
   0.30540295  0.18960534  0.55283030
   0.14895993  0.27161906  0.10781110
   0.15072967  0.27951267  0.41519925
   0.41271625  0.49251919  0.26810167
   0.35561539  0.44223568  0.59629725
   0.45972800  0.31186590  0.18430158
   0.44298722  0.37787651  0.48087087
   0.21726126  0.43844983  0.19461658
   0.19340450  0.40661682  0.51450804
   0.26188580  0.07320027  0.35651000
   0.15106173  0.07395084  0.63706054
   0.00855935  0.14764123  0.33634206
   0.89596365  0.23145859  0.65800839
   0.04533442  0.52327840  0.10992512
   0.06544583  0.53003435  0.43148271
   0.30286911  0.74509897  0.26844779
   0.37625530  0.68885224  0.56152085
   0.16034810  0.76556037  0.10686964
   0.13859109  0.78123266  0.41234078
   0.41630064  0.99519050  0.26851535
   0.37287259  0.94345715  0.59179074
   0.47114572  0.81234578  0.18580918
   0.43438693  0.87318421  0.48385358
   0.22806692  0.93792554  0.19238724
   0.18215338  0.86644913  0.51973020
   0.27162963  0.58031301  0.35863748
   0.02327598  0.64525080  0.32720140
   0.92812220  0.54296674  0.67795398
   0.55251919  0.99075850  0.10473060
   0.57009651  0.08320572  0.44171714
   0.81198456  0.19786167  0.25670614
   0.78219793  0.20036529  0.55588886
   0.64504616  0.23977143  0.10849372
   0.65336336  0.32763850  0.41042840
   0.87363138  0.44783565  0.28377542
   0.91647693  0.42970413  0.58617113
   0.96967049  0.33226928  0.18611220
   0.94100991  0.32944271  0.48734257
   0.71081945  0.40825895  0.19476630
   0.70106894  0.43702875  0.51463063
   0.75335638  0.10045113  0.36004603
   0.66656983  0.09996980  0.65181575
   0.50281236  0.18890641  0.33813977
   0.39529327  0.14854743  0.66304985
   0.54875160  0.49195155  0.10593789
   0.58242042  0.58197616  0.43828704
   0.82070927  0.69864031  0.25164719
   0.82672115  0.71784791  0.58688586
   0.64916205  0.73881911  0.10772987
   0.64299508  0.83367409  0.41114958
   0.88411976  0.94756339  0.28179185
   0.88543620  0.97869910  0.59355964
   0.97965824  0.83757141  0.18308482
   0.93120590  0.83155084  0.48622635
   0.72132635  0.91248824  0.19185198
   0.68853698  0.90824527  0.51938984
   0.77077209  0.62497623  0.35999568
   0.66578787  0.57835464  0.66280691
   0.51473769  0.68439684  0.33443513
   0.40066633  0.61769661  0.67569590
   0.55556749  0.34365209  0.69821076
   0.54321098  0.27451981  0.58619656
   0.83081221  0.78087238  0.69907051
   0.12095213  0.36538949  0.67236718
   0.15989619  0.64935956  0.62323238
   0.73277295  0.45147279  0.76332595
   0.50616322  0.58232477  0.76557876
   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
   0.61379142  0.23081449  0.56219975
   0.08125134  0.01680266  0.61861782
   0.76953940  0.85901214  0.69524016
   0.14693190  0.26820497  0.67341443
   0.11006061  0.61628143  0.65675290
   0.80958990  0.51436666  0.76766619
   0.53468076  0.57359030  0.80614449
   0.36944088  0.67381484  0.70738645
 
 position of ions in cartesian coordinates  (Angst):
   1.19570806  1.27653525  9.04833884
   3.58958688  1.21708077  7.20073219
   2.96590382  0.86930609 14.27645241
   0.92656225  3.88259000  3.51145243
   0.85831147  3.73110578 10.84176031
   3.37276913  3.62282592  5.36114250
   3.33832208  3.42115367 12.59680841
   1.20355526  6.15965235  8.95364720
   3.64700860  6.09212411  7.18926458
   3.10785595  5.82920326 14.43779697
   1.05408285  8.74027657  3.43899085
   0.80824623  8.54511275 10.86511161
   3.45219927  8.50379216  5.35798773
   3.31964690  8.19850242 12.61967054
   6.03615313  1.69686049  9.06506456
   8.42030409  0.97298341  7.22532259
   7.91263028  1.19007478 14.45299146
   5.76205028  3.60489939  3.48479313
   5.79472357  4.14745748 10.80470615
   8.20042711  3.39586405  5.38123642
   8.11702314  3.44631185 12.56091017
   6.10805354  6.62384038  9.02795512
   8.48264289  5.90084954  7.15208907
   7.91050027  6.39592180 15.29616210
   5.83324803  8.48218111  3.46282711
   5.69747711  9.02149044 10.85719517
   8.29882126  8.29483671  5.30974428
   8.14398967  8.34026103 12.77358291
   9.39995437  3.78478558 15.24265820
   5.29434046  2.15095603 15.29803865
   5.90887857  4.84103284 16.86412986
   0.64439227  0.17695510  2.42621529
   0.74100301  0.30868583 10.27768128
   2.88447687  2.37468864  6.29324297
   2.97594407  1.84757511 12.95153136
   1.45151323  2.64674304  2.52576395
   1.46875814  2.72366090  9.72715517
   4.02163921  4.79926459  6.28100013
   3.46523016  4.30928598 13.96986116
   4.47973674  3.03892113  4.31775844
   4.31660923  3.68214963 11.26568886
   2.11706324  4.27239545  4.55941496
   1.88459534  3.96220441 12.05372972
   2.55189904  0.71328685  8.35220220
   1.47199384  0.72060065 14.92485047
   0.08340505  1.43866339  7.87971415
   8.73055651  2.25540657 15.41561000
   0.44175310  5.09899218  2.57529054
   0.63772511  5.16482432 10.10863886
   2.95125353  7.26048280  6.28910892
   3.66635204  6.71239666 13.15513079
   1.56248320  7.45986522  2.50370773
   1.35047593  7.61258103  9.66018784
   4.05656665  9.69745469  6.29069169
   3.63338984  9.19334838 13.86428408
   4.59099466  7.91575723  4.35307801
   4.23280525  8.50858636 11.33556684
   2.22235705  9.13944660  4.50718669
   1.77496082  8.44295759 12.17607281
   2.64684604  5.65475567  8.40204412
   0.22680860  6.28753028  7.66556969
   9.04391972  5.29084166 15.88288890
   5.38392379  9.65426787  2.45359498
   5.55520282  0.81078316 10.34840781
   7.91223739  1.92802743  6.01402930
   7.62198693  1.95242350 13.02318633
   6.28553620  2.33640954  2.54175615
   6.36658166  3.19261439  9.61538522
   8.51294373  4.36385388  6.64819973
   8.93044448  4.18717455 13.73262966
   9.44877955  3.23773819  4.36017707
   9.16950169  3.21019519 11.41730578
   6.92645218  3.97820585  4.56292255
   6.83144009  4.25854799 12.05660172
   7.34094564  0.97882796  8.43504318
   6.49526973  0.97413772 15.27053081
   4.89956454  1.84076451  7.92183033
   3.85186412  1.44749369 15.53371971
   5.34721119  4.79373333  2.48187899
   5.67529095  5.67096194 10.26804852
   7.99725375  6.80777475  5.89550984
   8.05583544  6.99493975 13.74937412
   6.32564275  7.19928983  2.52386092
   6.26554982  8.12358711  9.63228079
   8.61514586  9.23336089  6.60172929
   8.62797367  9.53675721 13.90572531
   9.54610338  8.16156384  4.28925258
   9.07396828  8.10289748 11.39115534
   7.02883478  8.89157741  4.49464679
   6.70932466  8.85023255 12.16809897
   7.51064989  6.08996838  8.43386359
   6.48765006  5.63567269 15.52802819
   5.01576877  6.66898182  7.83503921
   3.90422093  6.01903343 15.82998732
   5.41362740  3.34865593 16.35745826
   5.29322162  2.67500887 13.73322542
   8.09570003  7.60907035 16.37760021
   1.17859626  3.56047212 15.75200314
   1.55807964  6.32756735 14.60088876
   7.14037411  4.39929534 17.88295609
   4.93221639  5.67435890 17.93573420
   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
   5.98098001  2.24913025 13.17103584
   0.79173906  0.16373050 14.49278033
   7.49863817  8.37048918 16.28786399
   1.43175145  2.61347505 15.77653777
   1.07246580  6.00524346 15.38619678
   7.88890305  5.01215333 17.98463785
   5.21010042  5.58924743 18.88609515
   3.59995016  6.56586742 16.57242339
 


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


 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   426141. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12075. 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) : 0.4235073E+04  (-0.2386010E+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  =     46089.31181291
  -Hartree energ DENC   =    -76199.50520950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.79536951
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00985391
  eigenvalues    EBANDS =     -1927.59913952
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4235.07260371 eV

  energy without entropy =     4235.06274980  energy(sigma->0) =     4235.06931907


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




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



 eigenvalue-minimisations  :  3357
 total energy-change (2. order) :-0.4663031E+04  (-0.4563902E+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  =     46089.31181291
  -Hartree energ DENC   =    -76199.50520950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.79536951
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01120676
  eigenvalues    EBANDS =     -6590.63172858
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -427.95863250 eV

  energy without entropy =     -427.96983925  energy(sigma->0) =     -427.96236808


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5147546E+03  (-0.5125199E+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  =     46089.31181291
  -Hartree energ DENC   =    -76199.50520950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.79536951
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.07193856
  eigenvalues    EBANDS =     -7105.44704428
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.71321641 eV

  energy without entropy =     -942.78515496  energy(sigma->0) =     -942.73719592


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1229341E+02  (-0.1224773E+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  =     46089.31181291
  -Hartree energ DENC   =    -76199.50520950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.79536951
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.07857036
  eigenvalues    EBANDS =     -7117.74708251
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.00662284 eV

  energy without entropy =     -955.08519319  energy(sigma->0) =     -955.03281295


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.3998863E+00  (-0.3993771E+00)
 number of electron     560.0000414 magnetization 
 augmentation part       51.8803167 magnetization 

 Broyden mixing:
  rms(total) = 0.81155E+01    rms(broyden)= 0.81099E+01
  rms(prec ) = 0.84279E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -76199.50520950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.79536951
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.07667810
  eigenvalues    EBANDS =     -7118.14507660
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.40650918 eV

  energy without entropy =     -955.48318728  energy(sigma->0) =     -955.43206855


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1080471E+03  (-0.4707773E+02)
 number of electron     560.0000346 magnetization 
 augmentation part       42.2375191 magnetization 

 Broyden mixing:
  rms(total) = 0.37579E+01    rms(broyden)= 0.37556E+01
  rms(prec ) = 0.37914E+01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -77523.98055917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.60257804
  PAW double counting   =     45854.56401371   -45457.91600413
  entropy T*S    EENTRO =         0.11550038
  eigenvalues    EBANDS =     -5745.77391048
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.35939775 eV

  energy without entropy =     -847.47489813  energy(sigma->0) =     -847.39789788


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.4752356E+00  (-0.1490635E+01)
 number of electron     560.0000344 magnetization 
 augmentation part       41.5537127 magnetization 

 Broyden mixing:
  rms(total) = 0.14667E+01    rms(broyden)= 0.14665E+01
  rms(prec ) = 0.14953E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2796
  1.2796  1.2796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -77741.63901930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.69298632
  PAW double counting   =     65402.71493199   -65005.74064973
  entropy T*S    EENTRO =         0.01735540
  eigenvalues    EBANDS =     -5538.95875069
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.88416212 eV

  energy without entropy =     -846.90151752  energy(sigma->0) =     -846.88994726


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.3720925E+00  (-0.1008871E+00)
 number of electron     560.0000347 magnetization 
 augmentation part       41.7626054 magnetization 

 Broyden mixing:
  rms(total) = 0.59482E+00    rms(broyden)= 0.59479E+00
  rms(prec ) = 0.61415E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5557
  1.0891  1.0891  2.4889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -77849.74268500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.69753675
  PAW double counting   =     75543.13004832   -75146.17654512
  entropy T*S    EENTRO =         0.03348502
  eigenvalues    EBANDS =     -5434.48289348
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.51206962 eV

  energy without entropy =     -846.54555465  energy(sigma->0) =     -846.52323130


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




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



 eigenvalue-minimisations  :  3291
 total energy-change (2. order) : 0.5226662E-01  (-0.6184000E-01)
 number of electron     560.0000345 magnetization 
 augmentation part       41.7001381 magnetization 

 Broyden mixing:
  rms(total) = 0.13101E+00    rms(broyden)= 0.13081E+00
  rms(prec ) = 0.14434E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3561
  2.4974  1.1105  1.1105  0.7059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -77991.32065783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.50352778
  PAW double counting   =     83255.99222547   -82859.59989828
  entropy T*S    EENTRO =         0.02477075
  eigenvalues    EBANDS =     -5298.08875480
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.45980300 eV

  energy without entropy =     -846.48457376  energy(sigma->0) =     -846.46805992


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




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



 eigenvalue-minimisations  :  3300
 total energy-change (2. order) : 0.3500535E-01  (-0.1101290E-01)
 number of electron     560.0000345 magnetization 
 augmentation part       41.6727698 magnetization 

 Broyden mixing:
  rms(total) = 0.15222E+00    rms(broyden)= 0.15185E+00
  rms(prec ) = 0.17138E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1125
  2.5019  1.1102  1.1102  0.6088  0.2315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78005.59964888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.84796009
  PAW double counting   =     83010.74065293   -82614.34483044
  entropy T*S    EENTRO =         0.08609269
  eigenvalues    EBANDS =     -5284.18400794
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.42479765 eV

  energy without entropy =     -846.51089034  energy(sigma->0) =     -846.45349521


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.2258134E-01  (-0.2184664E-02)
 number of electron     560.0000345 magnetization 
 augmentation part       41.6715881 magnetization 

 Broyden mixing:
  rms(total) = 0.13475E+00    rms(broyden)= 0.13470E+00
  rms(prec ) = 0.15541E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1620
  2.4860  1.3000  1.0259  1.0259  0.5671  0.5671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78005.87908378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.87238656
  PAW double counting   =     82998.11034191   -82601.70416952
  entropy T*S    EENTRO =         0.10924019
  eigenvalues    EBANDS =     -5283.93991557
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40221631 eV

  energy without entropy =     -846.51145650  energy(sigma->0) =     -846.43862971


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




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



 eigenvalue-minimisations  :  4623
 total energy-change (2. order) :-0.7227688E-02  (-0.8016229E-02)
 number of electron     560.0000345 magnetization 
 augmentation part       41.6670279 magnetization 

 Broyden mixing:
  rms(total) = 0.11590E+00    rms(broyden)= 0.11530E+00
  rms(prec ) = 0.13056E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0743
  2.5228  1.3589  1.0207  0.9469  0.5773  0.5773  0.5163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78013.14653651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.00731459
  PAW double counting   =     82794.99392121   -82398.57845978
  entropy T*S    EENTRO =         0.10512937
  eigenvalues    EBANDS =     -5276.81979677
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40944400 eV

  energy without entropy =     -846.51457337  energy(sigma->0) =     -846.44448712


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




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



 eigenvalue-minimisations  :  3237
 total energy-change (2. order) : 0.9679094E-02  (-0.4668428E-02)
 number of electron     560.0000345 magnetization 
 augmentation part       41.6655076 magnetization 

 Broyden mixing:
  rms(total) = 0.12615E+00    rms(broyden)= 0.12595E+00
  rms(prec ) = 0.14964E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0474
  2.5316  1.3684  1.0318  0.9479  0.8171  0.8171  0.4328  0.4328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78025.77751683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.17781842
  PAW double counting   =     82666.88138071   -82270.40851696
  entropy T*S    EENTRO =         0.12257525
  eigenvalues    EBANDS =     -5264.42448939
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.39976491 eV

  energy without entropy =     -846.52234015  energy(sigma->0) =     -846.44062332


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




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



 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.1757436E-01  (-0.3185702E-02)
 number of electron     560.0000345 magnetization 
 augmentation part       41.6658204 magnetization 

 Broyden mixing:
  rms(total) = 0.11783E+00    rms(broyden)= 0.11765E+00
  rms(prec ) = 0.14006E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0441
  2.5393  1.1721  1.1721  1.3479  1.0595  0.9176  0.4667  0.4667  0.2548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78031.83696304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.23209583
  PAW double counting   =     82590.09565023   -82193.59407635
  entropy T*S    EENTRO =         0.13132374
  eigenvalues    EBANDS =     -5258.43920483
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.38219055 eV

  energy without entropy =     -846.51351428  energy(sigma->0) =     -846.42596512


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




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



 eigenvalue-minimisations  :  3876
 total energy-change (2. order) :-0.2133487E-01  (-0.2369507E-01)
 number of electron     560.0000348 magnetization 
 augmentation part       41.6674233 magnetization 

 Broyden mixing:
  rms(total) = 0.20222E+00    rms(broyden)= 0.20104E+00
  rms(prec ) = 0.23341E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9537
  2.5547  1.5511  0.9909  0.9909  0.9684  0.9684  0.4808  0.4808  0.3449  0.2065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78040.66895410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.29910593
  PAW double counting   =     82472.08752884   -82075.53994918
  entropy T*S    EENTRO =         0.12047644
  eigenvalues    EBANDS =     -5249.73071724
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40352542 eV

  energy without entropy =     -846.52400186  energy(sigma->0) =     -846.44368423


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




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



 eigenvalue-minimisations  :  3003
 total energy-change (2. order) : 0.2646318E-01  (-0.1631281E-02)
 number of electron     560.0000347 magnetization 
 augmentation part       41.6683698 magnetization 

 Broyden mixing:
  rms(total) = 0.15840E+00    rms(broyden)= 0.15838E+00
  rms(prec ) = 0.18387E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9321
  2.5738  1.8265  1.0009  1.0009  0.7038  0.7038  0.6574  0.6574  0.4483  0.4483
  0.2316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78046.70438117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.35105699
  PAW double counting   =     82446.08073973   -82049.52595705
  entropy T*S    EENTRO =         0.12757606
  eigenvalues    EBANDS =     -5243.73508070
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.37706224 eV

  energy without entropy =     -846.50463830  energy(sigma->0) =     -846.41958759


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




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



 eigenvalue-minimisations  :  4056
 total energy-change (2. order) : 0.1380789E-01  (-0.1383119E-02)
 number of electron     560.0000346 magnetization 
 augmentation part       41.6647075 magnetization 

 Broyden mixing:
  rms(total) = 0.86911E-01    rms(broyden)= 0.86629E-01
  rms(prec ) = 0.10194E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9644
  2.5990  2.1449  1.0598  1.0598  0.7733  0.7733  0.8886  0.4469  0.4469  0.5733
  0.5733  0.2337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78054.13429412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.40798156
  PAW double counting   =     82396.60332109   -82000.03860948
  entropy T*S    EENTRO =         0.12951309
  eigenvalues    EBANDS =     -5236.36015039
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.36325435 eV

  energy without entropy =     -846.49276744  energy(sigma->0) =     -846.40642538


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




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



 eigenvalue-minimisations  :  3471
 total energy-change (2. order) :-0.9037336E-03  (-0.1091868E-02)
 number of electron     560.0000345 magnetization 
 augmentation part       41.6650597 magnetization 

 Broyden mixing:
  rms(total) = 0.43011E-01    rms(broyden)= 0.42126E-01
  rms(prec ) = 0.54545E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9687
  2.6066  2.3134  0.7713  0.7713  1.0806  1.0806  0.9118  0.7535  0.7535  0.4465
  0.4465  0.4245  0.2325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78065.82664474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.45734351
  PAW double counting   =     82310.08484129   -81913.49428863
  entropy T*S    EENTRO =         0.13577674
  eigenvalues    EBANDS =     -5224.75017016
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.36415809 eV

  energy without entropy =     -846.49993483  energy(sigma->0) =     -846.40941700


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1729261E-02  (-0.2722145E-02)
 number of electron     560.0000344 magnetization 
 augmentation part       41.6655530 magnetization 

 Broyden mixing:
  rms(total) = 0.41640E-01    rms(broyden)= 0.41213E-01
  rms(prec ) = 0.49592E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9732
  2.5998  2.5094  1.0864  1.0864  0.9964  0.9964  0.7558  0.7558  0.7981  0.4455
  0.4455  0.4579  0.4579  0.2334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78072.36834298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.48492191
  PAW double counting   =     82269.70301367   -81873.10109558
  entropy T*S    EENTRO =         0.14031773
  eigenvalues    EBANDS =     -5218.25368600
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.36588735 eV

  energy without entropy =     -846.50620507  energy(sigma->0) =     -846.41265992


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




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



 eigenvalue-minimisations  :  2967
 total energy-change (2. order) :-0.9187668E-03  (-0.5077149E-03)
 number of electron     560.0000344 magnetization 
 augmentation part       41.6639119 magnetization 

 Broyden mixing:
  rms(total) = 0.42476E-01    rms(broyden)= 0.42438E-01
  rms(prec ) = 0.50195E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9829
  2.6582  2.4773  0.7719  0.7719  1.1595  1.1595  1.0510  1.0510  0.4468  0.4468
  0.8439  0.6237  0.6237  0.4254  0.2332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78079.50985147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.51852958
  PAW double counting   =     82246.56640925   -81849.95599070
  entropy T*S    EENTRO =         0.14063720
  eigenvalues    EBANDS =     -5211.15552388
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.36680611 eV

  energy without entropy =     -846.50744332  energy(sigma->0) =     -846.41368518


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




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



 eigenvalue-minimisations  :  3822
 total energy-change (2. order) :-0.3510734E-03  (-0.8076932E-03)
 number of electron     560.0000345 magnetization 
 augmentation part       41.6642692 magnetization 

 Broyden mixing:
  rms(total) = 0.19980E-01    rms(broyden)= 0.19792E-01
  rms(prec ) = 0.24773E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0464
  2.9984  2.5705  1.9661  0.7802  0.7802  1.0482  1.0482  0.9218  0.9218  0.7814
  0.7814  0.4470  0.4470  0.5319  0.4852  0.2332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78087.06477724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.53772631
  PAW double counting   =     82266.87575528   -81870.25688735
  entropy T*S    EENTRO =         0.13977168
  eigenvalues    EBANDS =     -5203.62772976
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.36715719 eV

  energy without entropy =     -846.50692887  energy(sigma->0) =     -846.41374775


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




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



 eigenvalue-minimisations  :  3237
 total energy-change (2. order) :-0.3857623E-02  (-0.3219587E-03)
 number of electron     560.0000345 magnetization 
 augmentation part       41.6649640 magnetization 

 Broyden mixing:
  rms(total) = 0.14374E-01    rms(broyden)= 0.14069E-01
  rms(prec ) = 0.17744E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0637
  3.4381  2.6187  2.0380  0.7790  0.7790  1.1131  1.1131  1.0396  0.9207  0.9207
  0.4470  0.4470  0.6106  0.6106  0.4997  0.4754  0.2332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78095.22121435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.56332831
  PAW double counting   =     82270.42341716   -81873.79738093
  entropy T*S    EENTRO =         0.14021586
  eigenvalues    EBANDS =     -5195.50836475
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.37101481 eV

  energy without entropy =     -846.51123067  energy(sigma->0) =     -846.41775343


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.2519250E-02  (-0.2068318E-03)
 number of electron     560.0000345 magnetization 
 augmentation part       41.6648904 magnetization 

 Broyden mixing:
  rms(total) = 0.26681E-01    rms(broyden)= 0.26605E-01
  rms(prec ) = 0.30488E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1045
  4.2445  2.6008  2.0582  0.7835  0.7835  1.2096  1.2096  1.0562  0.8779  0.8779
  0.4470  0.4470  0.7822  0.6221  0.6221  0.5633  0.4616  0.2332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78099.17733778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.57834170
  PAW double counting   =     82275.25934212   -81878.63482714
  entropy T*S    EENTRO =         0.13971516
  eigenvalues    EBANDS =     -5191.56775202
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.37353406 eV

  energy without entropy =     -846.51324922  energy(sigma->0) =     -846.42010578


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




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



 eigenvalue-minimisations  :  3471
 total energy-change (2. order) :-0.1280768E-02  (-0.9819080E-04)
 number of electron     560.0000345 magnetization 
 augmentation part       41.6636947 magnetization 

 Broyden mixing:
  rms(total) = 0.99045E-02    rms(broyden)= 0.98109E-02
  rms(prec ) = 0.11117E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1307
  4.4585  2.6113  1.9616  1.6116  0.7837  0.7837  1.0111  1.0111  1.1135  1.1135
  0.4470  0.4470  0.8410  0.7118  0.7118  0.5860  0.5860  0.4591  0.2332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78103.32962026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.59266866
  PAW double counting   =     82286.37546826   -81889.75453531
  entropy T*S    EENTRO =         0.14071920
  eigenvalues    EBANDS =     -5187.42849929
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.37481483 eV

  energy without entropy =     -846.51553403  energy(sigma->0) =     -846.42172123


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.1168571E-02  (-0.9638268E-04)
 number of electron     560.0000345 magnetization 
 augmentation part       41.6632716 magnetization 

 Broyden mixing:
  rms(total) = 0.71689E-02    rms(broyden)= 0.70171E-02
  rms(prec ) = 0.81501E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1354
  4.8012  2.6465  2.3197  1.3893  0.7846  0.7846  1.0250  1.0250  1.0496  1.0496
  0.9145  0.9145  0.4470  0.4470  0.6561  0.6561  0.5862  0.5169  0.4621  0.2332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78104.75234797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.59254642
  PAW double counting   =     82291.22130253   -81894.60312541
  entropy T*S    EENTRO =         0.14139990
  eigenvalues    EBANDS =     -5186.00474276
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.37598340 eV

  energy without entropy =     -846.51738330  energy(sigma->0) =     -846.42311670


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




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



 eigenvalue-minimisations  :  3390
 total energy-change (2. order) :-0.6334111E-03  (-0.3867285E-04)
 number of electron     560.0000345 magnetization 
 augmentation part       41.6636998 magnetization 

 Broyden mixing:
  rms(total) = 0.45953E-02    rms(broyden)= 0.45502E-02
  rms(prec ) = 0.53506E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1812
  5.5635  2.7032  2.3617  1.7096  0.7845  0.7845  1.1588  1.1588  0.4470  0.4470
  0.8647  0.8647  0.9026  0.9026  0.8248  0.8248  0.6316  0.6316  0.5448  0.4616
  0.2332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78105.19574556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.58894375
  PAW double counting   =     82296.23395989   -81899.61622962
  entropy T*S    EENTRO =         0.14077504
  eigenvalues    EBANDS =     -5185.55730421
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.37661681 eV

  energy without entropy =     -846.51739185  energy(sigma->0) =     -846.42354182


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




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



 eigenvalue-minimisations  :  2886
 total energy-change (2. order) :-0.6099179E-03  (-0.1555862E-04)
 number of electron     560.0000345 magnetization 
 augmentation part       41.6635515 magnetization 

 Broyden mixing:
  rms(total) = 0.39086E-02    rms(broyden)= 0.38798E-02
  rms(prec ) = 0.46642E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2423
  6.5163  2.6356  2.4037  2.4037  0.7844  0.7844  1.3368  0.9334  0.9334  1.0692
  1.0692  0.4470  0.4470  0.8305  0.8305  0.7025  0.7025  0.6310  0.6310  0.5437
  0.4620  0.2332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78106.32381822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.58912638
  PAW double counting   =     82299.03848467   -81902.42183055
  entropy T*S    EENTRO =         0.14111110
  eigenvalues    EBANDS =     -5184.42928401
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.37722673 eV

  energy without entropy =     -846.51833783  energy(sigma->0) =     -846.42426376


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




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



 eigenvalue-minimisations  :  2553
 total energy-change (2. order) :-0.3831565E-03  (-0.5628318E-05)
 number of electron     560.0000345 magnetization 
 augmentation part       41.6636984 magnetization 

 Broyden mixing:
  rms(total) = 0.26046E-02    rms(broyden)= 0.25890E-02
  rms(prec ) = 0.29829E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2583
  7.0804  2.9538  2.5664  1.9580  1.4011  0.7844  0.7844  1.1035  1.1035  0.4470
  0.4470  0.8974  0.8974  0.9115  0.9115  0.7939  0.7162  0.7162  0.6143  0.6143
  0.5446  0.4620  0.2332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78106.87487652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.58860693
  PAW double counting   =     82298.28597854   -81901.66929082
  entropy T*S    EENTRO =         0.14125448
  eigenvalues    EBANDS =     -5183.87826640
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.37760989 eV

  energy without entropy =     -846.51886436  energy(sigma->0) =     -846.42469471


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




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



 eigenvalue-minimisations  :  2094
 total energy-change (2. order) :-0.1331631E-03  (-0.3887632E-05)
 number of electron     560.0000345 magnetization 
 augmentation part       41.6637568 magnetization 

 Broyden mixing:
  rms(total) = 0.99757E-03    rms(broyden)= 0.96370E-03
  rms(prec ) = 0.11381E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2768
  7.1787  3.0127  2.5836  1.8537  1.8537  0.7844  0.7844  0.9033  0.9033  1.1314
  1.1314  1.0796  1.0796  0.4470  0.4470  0.7650  0.7650  0.6734  0.6734  0.6741
  0.6741  0.5495  0.4616  0.2332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78106.86565324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.58806613
  PAW double counting   =     82299.91541444   -81903.29892315
  entropy T*S    EENTRO =         0.14096826
  eigenvalues    EBANDS =     -5183.88659938
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.37774305 eV

  energy without entropy =     -846.51871130  energy(sigma->0) =     -846.42473247


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




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



 eigenvalue-minimisations  :  2148
 total energy-change (2. order) :-0.1102331E-03  (-0.1704473E-05)
 number of electron     560.0000345 magnetization 
 augmentation part       41.6636619 magnetization 

 Broyden mixing:
  rms(total) = 0.10653E-02    rms(broyden)= 0.10623E-02
  rms(prec ) = 0.12288E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3088
  7.5407  3.5033  2.6142  1.9760  1.9760  0.7844  0.7844  0.4470  0.4470  0.8844
  0.8844  1.0491  1.0491  1.1456  0.9745  0.9216  0.9216  0.7347  0.7347  0.8306
  0.6361  0.6361  0.5493  0.4617  0.2332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78106.91035256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.58869430
  PAW double counting   =     82299.40502170   -81902.78827028
  entropy T*S    EENTRO =         0.14084375
  eigenvalues    EBANDS =     -5183.84277409
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.37785328 eV

  energy without entropy =     -846.51869703  energy(sigma->0) =     -846.42480120


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




----------------------------------------- Iteration    1(  31)  ---------------------------------------



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.5086543E-04  (-0.1208806E-05)
 number of electron     560.0000345 magnetization 
 augmentation part       41.6636648 magnetization 

 Broyden mixing:
  rms(total) = 0.63606E-03    rms(broyden)= 0.62632E-03
  rms(prec ) = 0.71799E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3193
  7.5595  3.5104  2.5878  2.2404  2.2404  0.7844  0.7844  1.1521  1.1521  1.0899
  1.0899  1.0391  1.0391  0.8915  0.8915  0.4470  0.4470  0.7428  0.7428  0.6859
  0.6859  0.6288  0.6288  0.5450  0.4617  0.2332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78106.94236673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.58837795
  PAW double counting   =     82299.34203571   -81902.72530895
  entropy T*S    EENTRO =         0.14089885
  eigenvalues    EBANDS =     -5183.81052487
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.37790415 eV

  energy without entropy =     -846.51880300  energy(sigma->0) =     -846.42487043


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




----------------------------------------- Iteration    1(  32)  ---------------------------------------



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.1407490E-04  (-0.2424125E-06)
 number of electron     560.0000345 magnetization 
 augmentation part       41.6636621 magnetization 

 Broyden mixing:
  rms(total) = 0.50547E-03    rms(broyden)= 0.50518E-03
  rms(prec ) = 0.57507E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3538
  7.7378  3.8657  2.6044  2.4103  2.4103  0.7844  0.7844  1.2663  1.2663  0.4470
  0.4470  1.1173  1.1173  0.9069  0.9069  1.0734  1.0734  0.8660  0.7462  0.7462
  0.7323  0.7323  0.6344  0.6344  0.5470  0.4617  0.2332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78106.90850348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.58843744
  PAW double counting   =     82299.20762547   -81902.59081606
  entropy T*S    EENTRO =         0.14085589
  eigenvalues    EBANDS =     -5183.84450138
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.37791822 eV

  energy without entropy =     -846.51877411  energy(sigma->0) =     -846.42487018


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




----------------------------------------- Iteration    1(  33)  ---------------------------------------



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.9774936E-05  (-0.1693019E-06)
 number of electron     560.0000345 magnetization 
 augmentation part       41.6636621 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46089.31181291
  -Hartree energ DENC   =    -78106.90659818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.58836183
  PAW double counting   =     82298.74786557   -81902.13091199
  entropy T*S    EENTRO =         0.14082878
  eigenvalues    EBANDS =     -5183.84645790
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.37792800 eV

  energy without entropy =     -846.51875678  energy(sigma->0) =     -846.42487092


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




 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 -90.0821       2 -90.0923       3 -90.1544       4 -89.8915       5 -89.9646
       6 -90.0805       7 -90.2653       8 -90.0207       9 -90.0433      10 -89.6947
      11 -89.8915      12 -90.2243      13 -90.0783      14 -89.9808      15 -90.2085
      16 -90.0508      17 -90.9887      18 -89.8955      19 -90.1739      20 -90.0457
      21 -90.2377      22 -89.9994      23 -89.9717      24 -90.5094      25 -89.8965
      26 -90.3439      27 -90.0569      28 -91.0711      29 -90.6389      30 -90.4156
      31 -90.3535      32 -75.4444      33 -76.0891      34 -75.9643      35 -76.0153
      36 -76.4422      37 -75.9275      38 -75.9574      39 -75.5850      40 -75.9577
      41 -76.0975      42 -75.9796      43 -75.6803      44 -75.9553      45 -76.2404
      46 -75.9288      47 -76.4967      48 -75.4260      49 -75.9200      50 -75.9181
      51 -75.7148      52 -76.4301      53 -76.0297      54 -75.9765      55 -76.1088
      56 -75.9650      57 -76.1053      58 -75.9756      59 -76.1414      60 -75.9137
      61 -75.8802      62 -76.3233      63 -75.4327      64 -76.2600      65 -75.9225
      66 -76.6957      67 -76.4747      68 -76.1897      69 -75.9186      70 -76.3854
      71 -75.9754      72 -76.1944      73 -75.9698      74 -76.3291      75 -75.9992
      76 -76.5226      77 -76.0485      78 -76.1578      79 -75.4304      80 -75.8694
      81 -75.9012      82 -76.3553      83 -76.4803      84 -75.9843      85 -75.9512
      86 -76.7472      87 -75.9847      88 -76.3317      89 -75.9816      90 -76.2414
      91 -75.9278      92 -76.0959      93 -75.9453      94 -76.1013      95 -76.2775
      96 -76.2145      97 -76.1496      98 -76.1926      99 -75.6455     100 -75.7576
     101 -76.0532     102 -38.9259     103 -40.6753     104 -38.9388     105 -40.6557
     106 -38.9080     107 -40.7013     108 -38.9264     109 -40.7088     110 -40.1825
     111 -40.1954     112 -40.4332     113 -40.0480     114 -39.7593     115 -40.0615
     116 -40.0520     117 -40.2409
 
 
 
 E-fermi :  -2.2743     XC(G=0):  -6.1327     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1907      2.00000
      2     -21.6634      2.00000
      3     -21.6121      2.00000
      4     -21.5067      2.00000
      5     -21.4875      2.00000
      6     -21.3761      2.00000
      7     -21.3568      2.00000
      8     -21.3183      2.00000
      9     -21.2884      2.00000
     10     -21.2615      2.00000
     11     -21.2501      2.00000
     12     -21.2280      2.00000
     13     -21.1815      2.00000
     14     -21.0817      2.00000
     15     -21.0355      2.00000
     16     -20.9529      2.00000
     17     -20.9073      2.00000
     18     -20.8917      2.00000
     19     -20.8177      2.00000
     20     -20.7991      2.00000
     21     -20.7474      2.00000
     22     -20.7391      2.00000
     23     -20.7215      2.00000
     24     -20.6844      2.00000
     25     -20.5941      2.00000
     26     -20.5035      2.00000
     27     -20.4466      2.00000
     28     -20.4036      2.00000
     29     -20.3444      2.00000
     30     -20.3090      2.00000
     31     -20.2796      2.00000
     32     -20.2517      2.00000
     33     -20.2326      2.00000
     34     -20.1640      2.00000
     35     -20.1592      2.00000
     36     -20.0900      2.00000
     37     -20.0877      2.00000
     38     -20.0767      2.00000
     39     -20.0373      2.00000
     40     -20.0256      2.00000
     41     -20.0079      2.00000
     42     -19.9312      2.00000
     43     -19.9122      2.00000
     44     -19.8887      2.00000
     45     -19.8616      2.00000
     46     -19.8183      2.00000
     47     -19.7837      2.00000
     48     -19.7767      2.00000
     49     -19.7625      2.00000
     50     -19.7381      2.00000
     51     -19.7165      2.00000
     52     -19.7069      2.00000
     53     -19.6841      2.00000
     54     -19.6721      2.00000
     55     -19.6590      2.00000
     56     -19.6460      2.00000
     57     -19.6409      2.00000
     58     -19.6345      2.00000
     59     -19.6121      2.00000
     60     -19.6093      2.00000
     61     -19.6038      2.00000
     62     -19.5909      2.00000
     63     -19.5880      2.00000
     64     -19.5758      2.00000
     65     -19.5578      2.00000
     66     -19.5386      2.00000
     67     -19.5234      2.00000
     68     -19.5164      2.00000
     69     -19.4749      2.00000
     70     -19.3239      2.00000
     71     -11.5137      2.00000
     72     -11.0825      2.00000
     73     -11.0089      2.00000
     74     -10.7670      2.00000
     75     -10.7401      2.00000
     76     -10.7104      2.00000
     77     -10.6785      2.00000
     78     -10.6432      2.00000
     79     -10.5992      2.00000
     80     -10.4980      2.00000
     81     -10.3156      2.00000
     82      -9.9387      2.00000
     83      -9.9230      2.00000
     84      -9.9007      2.00000
     85      -9.7834      2.00000
     86      -9.7577      2.00000
     87      -9.7275      2.00000
     88      -9.7070      2.00000
     89      -9.6645      2.00000
     90      -9.5806      2.00000
     91      -9.5319      2.00000
     92      -9.2775      2.00000
     93      -9.0342      2.00000
     94      -8.8773      2.00000
     95      -8.8638      2.00000
     96      -8.7696      2.00000
     97      -8.7176      2.00000
     98      -8.7017      2.00000
     99      -8.6238      2.00000
    100      -8.6116      2.00000
    101      -8.5432      2.00000
    102      -8.4859      2.00000
    103      -8.4180      2.00000
    104      -8.3503      2.00000
    105      -8.2824      2.00000
    106      -8.2355      2.00000
    107      -8.1856      2.00000
    108      -8.1116      2.00000
    109      -8.0149      2.00000
    110      -7.9934      2.00000
    111      -7.9873      2.00000
    112      -7.9591      2.00000
    113      -7.8865      2.00000
    114      -7.8774      2.00000
    115      -7.8503      2.00000
    116      -7.8140      2.00000
    117      -7.7921      2.00000
    118      -7.7750      2.00000
    119      -7.7397      2.00000
    120      -7.7017      2.00000
    121      -7.6761      2.00000
    122      -7.6348      2.00000
    123      -7.6205      2.00000
    124      -7.5840      2.00000
    125      -7.5813      2.00000
    126      -7.5168      2.00000
    127      -7.4955      2.00000
    128      -7.4633      2.00000
    129      -7.4514      2.00000
    130      -7.4288      2.00000
    131      -7.4208      2.00000
    132      -7.3755      2.00000
    133      -7.3360      2.00000
    134      -7.3099      2.00000
    135      -7.3016      2.00000
    136      -7.2046      2.00000
    137      -7.1604      2.00000
    138      -7.1379      2.00000
    139      -6.9587      2.00000
    140      -6.8765      2.00000
    141      -6.7171      2.00000
    142      -6.3428      2.00000
    143      -6.0482      2.00000
    144      -5.8196      2.00000
    145      -5.7112      2.00000
    146      -5.6774      2.00000
    147      -5.6335      2.00000
    148      -5.5774      2.00000
    149      -5.4944      2.00000
    150      -5.4648      2.00000
    151      -5.4137      2.00000
    152      -5.3894      2.00000
    153      -5.3635      2.00000
    154      -5.3278      2.00000
    155      -5.3073      2.00000
    156      -5.2778      2.00000
    157      -5.2553      2.00000
    158      -5.2460      2.00000
    159      -5.2206      2.00000
    160      -5.2028      2.00000
    161      -5.1838      2.00000
    162      -5.1365      2.00000
    163      -5.1157      2.00000
    164      -5.1133      2.00000
    165      -5.0973      2.00000
    166      -5.0739      2.00000
    167      -5.0685      2.00000
    168      -4.9671      2.00000
    169      -4.9534      2.00000
    170      -4.9320      2.00000
    171      -4.9011      2.00000
    172      -4.8874      2.00000
    173      -4.8605      2.00000
    174      -4.8219      2.00000
    175      -4.8033      2.00000
    176      -4.7944      2.00000
    177      -4.7679      2.00000
    178      -4.7326      2.00000
    179      -4.6908      2.00000
    180      -4.6770      2.00000
    181      -4.6531      2.00000
    182      -4.6291      2.00000
    183      -4.6196      2.00000
    184      -4.6147      2.00000
    185      -4.5600      2.00000
    186      -4.5444      2.00000
    187      -4.5393      2.00000
    188      -4.5162      2.00000
    189      -4.5145      2.00000
    190      -4.4941      2.00000
    191      -4.4898      2.00000
    192      -4.4144      2.00000
    193      -4.4076      2.00000
    194      -4.3891      2.00000
    195      -4.3780      2.00000
    196      -4.3752      2.00000
    197      -4.3309      2.00000
    198      -4.3240      2.00000
    199      -4.3007      2.00000
    200      -4.2606      2.00000
    201      -4.2278      2.00000
    202      -4.1916      2.00000
    203      -4.1606      2.00000
    204      -4.1406      2.00000
    205      -4.1206      2.00000
    206      -4.1086      2.00000
    207      -4.0878      2.00000
    208      -4.0549      2.00000
    209      -4.0479      2.00000
    210      -4.0328      2.00000
    211      -4.0182      2.00000
    212      -3.9858      2.00000
    213      -3.9624      2.00000
    214      -3.9121      2.00000
    215      -3.8581      2.00000
    216      -3.8473      2.00000
    217      -3.8355      2.00000
    218      -3.7842      2.00000
    219      -3.7730      2.00000
    220      -3.7509      2.00000
    221      -3.7447      2.00000
    222      -3.7306      2.00000
    223      -3.7252      2.00000
    224      -3.6723      2.00000
    225      -3.6393      2.00000
    226      -3.6116      2.00000
    227      -3.5941      2.00000
    228      -3.5825      2.00000
    229      -3.5776      2.00000
    230      -3.5544      2.00000
    231      -3.5416      2.00000
    232      -3.5338      2.00000
    233      -3.5214      2.00000
    234      -3.5068      2.00000
    235      -3.4622      2.00000
    236      -3.4137      2.00000
    237      -3.3953      2.00000
    238      -3.3846      2.00000
    239      -3.3711      2.00000
    240      -3.3444      2.00000
    241      -3.3362      2.00000
    242      -3.3027      2.00000
    243      -3.2739      2.00000
    244      -3.2595      2.00000
    245      -3.2240      2.00000
    246      -3.1938      2.00000
    247      -3.1672      2.00000
    248      -3.1509      2.00000
    249      -3.1393      2.00000
    250      -3.1324      2.00000
    251      -3.1149      2.00000
    252      -3.0978      2.00000
    253      -3.0564      2.00000
    254      -3.0475      2.00000
    255      -3.0275      2.00000
    256      -2.9909      2.00000
    257      -2.9686      2.00001
    258      -2.9408      2.00003
    259      -2.9346      2.00003
    260      -2.9284      2.00004
    261      -2.9226      2.00005
    262      -2.8960      2.00010
    263      -2.8574      2.00030
    264      -2.8553      2.00031
    265      -2.8297      2.00061
    266      -2.8110      2.00098
    267      -2.7458      2.00427
    268      -2.7261      2.00634
    269      -2.6960      2.01107
    270      -2.6483      2.02376
    271      -2.6381      2.02740
    272      -2.5820      2.05180
    273      -2.5220      2.07086
    274      -2.5128      2.07059
    275      -2.4832      2.05832
    276      -2.4730      2.04897
    277      -2.4285      1.96456
    278      -2.4084      1.89833
    279      -2.3739      1.73833
    280      -2.3659      1.69286
    281       2.6687     -0.00000
    282       3.1281      0.00000
    283       3.6323      0.00000
    284       4.0007      0.00000
    285       4.3833      0.00000
    286       4.4027      0.00000
    287       4.4989      0.00000
    288       4.5702      0.00000
    289       4.6392      0.00000
    290       4.8258      0.00000
    291       4.9524      0.00000
    292       4.9777      0.00000
    293       5.1150      0.00000
    294       5.2583      0.00000
    295       5.3049      0.00000
    296       5.3569      0.00000
    297       5.4026      0.00000
    298       5.4462      0.00000
    299       5.5192      0.00000
    300       5.5515      0.00000
    301       5.5698      0.00000
    302       5.6775      0.00000
    303       5.7731      0.00000
    304       5.8174      0.00000
    305       5.8548      0.00000
    306       5.9302      0.00000
    307       6.0140      0.00000
    308       6.1131      0.00000
    309       6.1430      0.00000
    310       6.2127      0.00000
    311       6.2316      0.00000
    312       6.2935      0.00000
    313       6.3333      0.00000
    314       6.3586      0.00000
    315       6.4133      0.00000
    316       6.4435      0.00000
    317       6.4759      0.00000
    318       6.4994      0.00000
    319       6.5590      0.00000
    320       6.5708      0.00000
    321       6.6169      0.00000
    322       6.6222      0.00000
    323       6.6412      0.00000
    324       6.6988      0.00000
    325       6.7235      0.00000
    326       6.7661      0.00000
    327       6.8051      0.00000
    328       6.8173      0.00000
    329       6.8739      0.00000
    330       6.8796      0.00000
    331       6.9170      0.00000
    332       6.9452      0.00000
    333       6.9609      0.00000
    334       7.0084      0.00000
    335       7.0373      0.00000
    336       7.0732      0.00000
    337       7.1163      0.00000
    338       7.1330      0.00000
    339       7.1582      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1724      2.00000
      2     -21.7023      2.00000
      3     -21.5729      2.00000
      4     -21.5077      2.00000
      5     -21.4449      2.00000
      6     -21.4335      2.00000
      7     -21.3977      2.00000
      8     -21.3283      2.00000
      9     -21.2596      2.00000
     10     -21.2296      2.00000
     11     -21.2043      2.00000
     12     -21.1769      2.00000
     13     -21.1365      2.00000
     14     -21.1157      2.00000
     15     -21.1091      2.00000
     16     -21.0990      2.00000
     17     -21.0180      2.00000
     18     -20.9980      2.00000
     19     -20.7824      2.00000
     20     -20.7444      2.00000
     21     -20.7111      2.00000
     22     -20.7080      2.00000
     23     -20.6722      2.00000
     24     -20.6152      2.00000
     25     -20.4803      2.00000
     26     -20.4632      2.00000
     27     -20.4470      2.00000
     28     -20.4243      2.00000
     29     -20.4050      2.00000
     30     -20.3630      2.00000
     31     -20.2587      2.00000
     32     -20.2254      2.00000
     33     -20.1842      2.00000
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    275      -2.4842      2.05908
    276      -2.4812      2.05674
    277      -2.4226      1.94728
    278      -2.4092      1.90135
    279      -2.3998      1.86428
    280      -2.3902      1.82143
    281       3.1675      0.00000
    282       3.3265      0.00000
    283       3.6021      0.00000
    284       3.6197      0.00000
    285       4.0756      0.00000
    286       4.2308      0.00000
    287       4.3475      0.00000
    288       4.6143      0.00000
    289       4.6796      0.00000
    290       4.7252      0.00000
    291       4.8431      0.00000
    292       4.8990      0.00000
    293       5.0769      0.00000
    294       5.0889      0.00000
    295       5.2609      0.00000
    296       5.3217      0.00000
    297       5.4671      0.00000
    298       5.5589      0.00000
    299       5.6417      0.00000
    300       5.6641      0.00000
    301       5.7349      0.00000
    302       5.7428      0.00000
    303       5.7893      0.00000
    304       5.8492      0.00000
    305       5.9133      0.00000
    306       5.9539      0.00000
    307       6.0033      0.00000
    308       6.0886      0.00000
    309       6.1476      0.00000
    310       6.1751      0.00000
    311       6.2087      0.00000
    312       6.2688      0.00000
    313       6.3183      0.00000
    314       6.4268      0.00000
    315       6.4353      0.00000
    316       6.4828      0.00000
    317       6.5061      0.00000
    318       6.5367      0.00000
    319       6.5600      0.00000
    320       6.5671      0.00000
    321       6.5959      0.00000
    322       6.6860      0.00000
    323       6.6900      0.00000
    324       6.7126      0.00000
    325       6.7342      0.00000
    326       6.7922      0.00000
    327       6.8421      0.00000
    328       6.8807      0.00000
    329       6.9014      0.00000
    330       6.9177      0.00000
    331       6.9352      0.00000
    332       6.9735      0.00000
    333       7.0136      0.00000
    334       7.0276      0.00000
    335       7.0546      0.00000
    336       7.0870      0.00000
    337       7.1138      0.00000
    338       7.1493      0.00000
    339       7.1610      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1614      2.00000
      2     -21.6709      2.00000
      3     -21.5461      2.00000
      4     -21.5011      2.00000
      5     -21.4471      2.00000
      6     -21.4122      2.00000
      7     -21.3851      2.00000
      8     -21.3585      2.00000
      9     -21.3484      2.00000
     10     -21.3207      2.00000
     11     -21.2631      2.00000
     12     -21.2169      2.00000
     13     -21.1456      2.00000
     14     -21.0934      2.00000
     15     -21.0569      2.00000
     16     -21.0336      2.00000
     17     -20.9781      2.00000
     18     -20.9057      2.00000
     19     -20.8909      2.00000
     20     -20.7908      2.00000
     21     -20.7544      2.00000
     22     -20.7431      2.00000
     23     -20.6436      2.00000
     24     -20.5587      2.00000
     25     -20.5217      2.00000
     26     -20.5061      2.00000
     27     -20.4362      2.00000
     28     -20.3999      2.00000
     29     -20.3244      2.00000
     30     -20.2964      2.00000
     31     -20.2545      2.00000
     32     -20.2188      2.00000
     33     -20.2010      2.00000
     34     -20.1567      2.00000
     35     -20.1274      2.00000
     36     -20.0667      2.00000
     37     -20.0390      2.00000
     38     -20.0012      2.00000
     39     -19.9895      2.00000
     40     -19.9773      2.00000
     41     -19.9716      2.00000
     42     -19.9695      2.00000
     43     -19.9372      2.00000
     44     -19.9135      2.00000
     45     -19.8586      2.00000
     46     -19.8306      2.00000
     47     -19.8230      2.00000
     48     -19.7802      2.00000
     49     -19.7719      2.00000
     50     -19.7614      2.00000
     51     -19.7242      2.00000
     52     -19.7031      2.00000
     53     -19.6876      2.00000
     54     -19.6813      2.00000
     55     -19.6581      2.00000
     56     -19.6499      2.00000
     57     -19.6465      2.00000
     58     -19.6417      2.00000
     59     -19.6257      2.00000
     60     -19.6208      2.00000
     61     -19.6125      2.00000
     62     -19.6011      2.00000
     63     -19.5933      2.00000
     64     -19.5844      2.00000
     65     -19.5694      2.00000
     66     -19.5674      2.00000
     67     -19.5635      2.00000
     68     -19.5557      2.00000
     69     -19.5223      2.00000
     70     -19.3163      2.00000
     71     -11.1600      2.00000
     72     -11.0041      2.00000
     73     -10.9443      2.00000
     74     -10.9079      2.00000
     75     -10.8925      2.00000
     76     -10.7213      2.00000
     77     -10.6793      2.00000
     78     -10.6238      2.00000
     79     -10.5748      2.00000
     80     -10.5425      2.00000
     81     -10.3361      2.00000
     82     -10.2196      2.00000
     83     -10.1791      2.00000
     84     -10.1435      2.00000
     85      -9.8083      2.00000
     86      -9.7939      2.00000
     87      -9.7464      2.00000
     88      -9.5703      2.00000
     89      -9.3610      2.00000
     90      -9.2810      2.00000
     91      -9.2583      2.00000
     92      -9.1221      2.00000
     93      -9.0345      2.00000
     94      -8.9329      2.00000
     95      -8.9127      2.00000
     96      -8.8521      2.00000
     97      -8.7461      2.00000
     98      -8.6481      2.00000
     99      -8.6070      2.00000
    100      -8.5970      2.00000
    101      -8.5404      2.00000
    102      -8.4608      2.00000
    103      -8.4166      2.00000
    104      -8.3893      2.00000
    105      -8.3782      2.00000
    106      -8.3019      2.00000
    107      -8.2774      2.00000
    108      -8.2672      2.00000
    109      -8.2415      2.00000
    110      -8.1069      2.00000
    111      -7.9993      2.00000
    112      -7.9736      2.00000
    113      -7.8752      2.00000
    114      -7.8696      2.00000
    115      -7.7597      2.00000
    116      -7.7328      2.00000
    117      -7.7258      2.00000
    118      -7.7119      2.00000
    119      -7.6911      2.00000
    120      -7.6731      2.00000
    121      -7.6425      2.00000
    122      -7.6206      2.00000
    123      -7.5937      2.00000
    124      -7.5878      2.00000
    125      -7.5380      2.00000
    126      -7.5280      2.00000
    127      -7.5133      2.00000
    128      -7.4898      2.00000
    129      -7.4723      2.00000
    130      -7.4433      2.00000
    131      -7.4396      2.00000
    132      -7.3883      2.00000
    133      -7.3698      2.00000
    134      -7.3479      2.00000
    135      -7.2966      2.00000
    136      -7.2731      2.00000
    137      -7.2518      2.00000
    138      -7.1585      2.00000
    139      -6.9010      2.00000
    140      -6.8673      2.00000
    141      -6.7177      2.00000
    142      -6.3939      2.00000
    143      -5.9538      2.00000
    144      -5.8321      2.00000
    145      -5.6886      2.00000
    146      -5.6232      2.00000
    147      -5.5414      2.00000
    148      -5.5222      2.00000
    149      -5.5193      2.00000
    150      -5.4436      2.00000
    151      -5.4279      2.00000
    152      -5.3587      2.00000
    153      -5.3528      2.00000
    154      -5.3201      2.00000
    155      -5.2966      2.00000
    156      -5.2633      2.00000
    157      -5.2487      2.00000
    158      -5.2153      2.00000
    159      -5.2000      2.00000
    160      -5.1736      2.00000
    161      -5.1565      2.00000
    162      -5.1359      2.00000
    163      -5.1119      2.00000
    164      -5.0856      2.00000
    165      -5.0659      2.00000
    166      -5.0407      2.00000
    167      -5.0217      2.00000
    168      -4.9847      2.00000
    169      -4.9740      2.00000
    170      -4.9505      2.00000
    171      -4.9434      2.00000
    172      -4.9121      2.00000
    173      -4.8872      2.00000
    174      -4.8545      2.00000
    175      -4.8199      2.00000
    176      -4.7953      2.00000
    177      -4.7429      2.00000
    178      -4.7357      2.00000
    179      -4.7223      2.00000
    180      -4.6927      2.00000
    181      -4.6890      2.00000
    182      -4.6674      2.00000
    183      -4.6514      2.00000
    184      -4.6279      2.00000
    185      -4.6233      2.00000
    186      -4.5916      2.00000
    187      -4.5778      2.00000
    188      -4.5634      2.00000
    189      -4.5172      2.00000
    190      -4.4881      2.00000
    191      -4.4819      2.00000
    192      -4.4471      2.00000
    193      -4.4212      2.00000
    194      -4.3838      2.00000
    195      -4.3608      2.00000
    196      -4.3119      2.00000
    197      -4.2883      2.00000
    198      -4.2536      2.00000
    199      -4.2382      2.00000
    200      -4.1782      2.00000
    201      -4.1710      2.00000
    202      -4.1563      2.00000
    203      -4.1091      2.00000
    204      -4.1062      2.00000
    205      -4.0866      2.00000
    206      -4.0720      2.00000
    207      -4.0631      2.00000
    208      -4.0314      2.00000
    209      -4.0212      2.00000
    210      -3.9861      2.00000
    211      -3.9830      2.00000
    212      -3.9607      2.00000
    213      -3.9267      2.00000
    214      -3.9071      2.00000
    215      -3.8818      2.00000
    216      -3.8547      2.00000
    217      -3.8344      2.00000
    218      -3.8300      2.00000
    219      -3.7967      2.00000
    220      -3.7807      2.00000
    221      -3.7581      2.00000
    222      -3.7368      2.00000
    223      -3.7269      2.00000
    224      -3.7152      2.00000
    225      -3.7087      2.00000
    226      -3.6811      2.00000
    227      -3.6655      2.00000
    228      -3.6573      2.00000
    229      -3.6366      2.00000
    230      -3.6202      2.00000
    231      -3.6028      2.00000
    232      -3.5691      2.00000
    233      -3.5305      2.00000
    234      -3.4976      2.00000
    235      -3.4808      2.00000
    236      -3.4541      2.00000
    237      -3.4317      2.00000
    238      -3.3965      2.00000
    239      -3.3696      2.00000
    240      -3.3341      2.00000
    241      -3.3272      2.00000
    242      -3.2821      2.00000
    243      -3.2596      2.00000
    244      -3.2481      2.00000
    245      -3.2388      2.00000
    246      -3.1716      2.00000
    247      -3.1545      2.00000
    248      -3.1320      2.00000
    249      -3.1227      2.00000
    250      -3.1170      2.00000
    251      -3.0731      2.00000
    252      -3.0442      2.00000
    253      -3.0217      2.00000
    254      -3.0045      2.00000
    255      -2.9859      2.00001
    256      -2.9711      2.00001
    257      -2.9510      2.00002
    258      -2.9443      2.00002
    259      -2.9175      2.00005
    260      -2.9158      2.00006
    261      -2.8831      2.00015
    262      -2.8800      2.00016
    263      -2.8675      2.00023
    264      -2.8435      2.00043
    265      -2.8262      2.00067
    266      -2.8043      2.00115
    267      -2.7680      2.00266
    268      -2.7311      2.00575
    269      -2.6980      2.01069
    270      -2.6764      2.01545
    271      -2.6638      2.01885
    272      -2.5674      2.05828
    273      -2.5464      2.06623
    274      -2.5141      2.07071
    275      -2.5021      2.06840
    276      -2.4911      2.06363
    277      -2.4660      2.04062
    278      -2.4570      2.02734
    279      -2.4386      1.99085
    280      -2.4105      1.90627
    281       3.3767      0.00000
    282       3.5793      0.00000
    283       3.8823      0.00000
    284       3.9969      0.00000
    285       4.0286      0.00000
    286       4.0569      0.00000
    287       4.0826      0.00000
    288       4.2341      0.00000
    289       4.5089      0.00000
    290       4.5977      0.00000
    291       4.7228      0.00000
    292       4.7646      0.00000
    293       4.9067      0.00000
    294       5.0455      0.00000
    295       5.2058      0.00000
    296       5.2739      0.00000
    297       5.2920      0.00000
    298       5.3829      0.00000
    299       5.4143      0.00000
    300       5.5365      0.00000
    301       5.6271      0.00000
    302       5.7071      0.00000
    303       5.8706      0.00000
    304       5.9929      0.00000
    305       6.0606      0.00000
    306       6.1053      0.00000
    307       6.1480      0.00000
    308       6.2121      0.00000
    309       6.2715      0.00000
    310       6.3073      0.00000
    311       6.3606      0.00000
    312       6.4181      0.00000
    313       6.4440      0.00000
    314       6.4560      0.00000
    315       6.4757      0.00000
    316       6.5507      0.00000
    317       6.5777      0.00000
    318       6.6336      0.00000
    319       6.6628      0.00000
    320       6.6795      0.00000
    321       6.6906      0.00000
    322       6.7539      0.00000
    323       6.7817      0.00000
    324       6.8052      0.00000
    325       6.8598      0.00000
    326       6.8731      0.00000
    327       6.8941      0.00000
    328       6.9196      0.00000
    329       6.9447      0.00000
    330       6.9582      0.00000
    331       6.9778      0.00000
    332       7.0132      0.00000
    333       7.0241      0.00000
    334       7.0404      0.00000
    335       7.0460      0.00000
    336       7.0729      0.00000
    337       7.1237      0.00000
    338       7.1287      0.00000
    339       7.1453      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
 19.183  26.769  -0.002   0.000  -0.001  -0.003   0.000  -0.002
 26.769  37.360  -0.002   0.000  -0.001  -0.004   0.000  -0.002
 -0.002  -0.002   4.279  -0.000   0.000   7.981  -0.000   0.000
  0.000   0.000  -0.000   4.279  -0.000  -0.000   7.980  -0.000
 -0.001  -0.001   0.000  -0.000   4.279   0.000  -0.000   7.980
 -0.003  -0.004   7.981  -0.000   0.000  14.893  -0.001   0.000
  0.000   0.000  -0.000   7.980  -0.000  -0.001  14.892  -0.001
 -0.002  -0.002   0.000  -0.000   7.980   0.000  -0.001  14.893
 total augmentation occupancy for first ion, spin component:           1
 13.352  -7.074   0.204   0.026   0.073  -0.083  -0.011  -0.032
 -7.074   3.879  -0.121  -0.018  -0.042   0.048   0.007   0.019
  0.204  -0.121   5.979   0.058  -0.116  -1.969  -0.015   0.044
  0.026  -0.018   0.058   6.436   0.020  -0.015  -2.145  -0.009
  0.073  -0.042  -0.116   0.020   5.969   0.044  -0.008  -1.961
 -0.083   0.048  -1.969  -0.015   0.044   0.668   0.005  -0.017
 -0.011   0.007  -0.015  -2.145  -0.008   0.005   0.735   0.003
 -0.032   0.019   0.044  -0.009  -1.961  -0.017   0.003   0.664


------------------------ 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   57525.01030 57576.81205-69012.69923    -0.50008   306.57993  -173.29028
  Hartree 67649.31493 67341.71385-56884.03938    23.48237   295.48537   -65.32363
  E(xc)   -2610.86880 -2608.90512 -2610.53028     0.82738    -0.12247    -0.41132
  Local  ************************118006.88898     1.18749  -604.86451   196.74077
  n-local  -802.95692  -795.63662  -778.27067    -9.24904    -0.69782    -3.03343
  augment   337.20304   331.05631   328.71561    -0.35370     0.34432     2.92211
  Kinetic 10560.91582 10462.25703 10422.75280    -7.67518     3.73655    43.81964
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -16.0717688    -27.3900692    -43.5849801      7.7192393      0.4613572      1.4238538
  in kB      -11.5755570    -19.7274683    -31.3917174      5.5597175      0.3322886      1.0255188
  external PRESSURE =     -20.8982476 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
 -----------------------------------------------------------------------------------------------
   0.429E+01 0.105E+02 0.734E+02   -.388E+01 -.973E+01 -.734E+02   -.436E+00 -.691E+00 0.109E-01   0.203E-03 -.391E-03 -.168E-02
   0.229E+01 0.764E+01 0.231E+03   -.243E+01 -.742E+01 -.231E+03   0.720E-01 -.274E+00 -.374E+00   0.522E-03 -.426E-04 -.144E-02
   0.400E+02 0.534E+02 -.455E+03   -.398E+02 -.547E+02 0.455E+03   -.218E+00 0.145E+01 -.301E+00   0.271E-03 -.572E-03 0.122E-02
   0.214E+01 -.920E+01 0.508E+03   -.250E+01 0.119E+02 -.509E+03   0.332E+00 -.269E+01 0.137E+01   0.808E-04 -.906E-05 -.139E-04
   0.147E+02 -.180E+01 -.771E+02   -.123E+02 0.255E+01 0.774E+02   -.236E+01 -.402E+00 -.652E+00   -.101E-02 -.535E-03 -.159E-02
   0.819E+01 0.264E+00 0.375E+03   -.797E+01 -.972E-01 -.376E+03   -.197E+00 -.157E+00 0.193E+00   0.298E-03 -.318E-03 -.792E-03
   -.111E+02 0.146E+01 -.221E+03   0.514E+01 0.812E+00 0.222E+03   0.593E+01 -.208E+01 -.866E+00   0.167E-02 0.740E-03 0.156E-03
   -.841E-01 0.628E+00 0.748E+02   0.857E-01 -.662E+00 -.748E+02   -.390E-01 -.912E-01 0.964E-01   0.475E-03 0.437E-03 -.168E-02
   -.293E+00 0.581E+01 0.228E+03   0.259E+00 -.543E+01 -.228E+03   0.570E-01 -.363E+00 -.288E+00   0.562E-03 0.158E-03 -.155E-02
   0.213E+02 -.533E+02 -.450E+03   -.228E+02 0.541E+02 0.451E+03   0.128E+01 -.825E+00 -.197E+01   0.423E-04 0.483E-04 0.552E-03
   0.297E+01 -.144E+02 0.510E+03   -.321E+01 0.170E+02 -.511E+03   0.241E+00 -.260E+01 0.152E+01   0.673E-04 0.454E-03 -.116E-03
   0.112E+02 0.276E+01 -.101E+03   -.105E+02 -.305E+01 0.101E+03   -.319E+00 0.178E+00 0.747E+00   -.275E-03 0.295E-03 -.793E-03
   0.665E+01 -.219E+01 0.374E+03   -.656E+01 0.217E+01 -.374E+03   -.904E-01 -.249E-01 0.259E+00   0.364E-03 0.208E-03 -.843E-03
   0.280E+01 0.145E+02 -.271E+03   -.177E+01 -.146E+02 0.272E+03   -.101E+01 -.342E+00 -.656E+00   0.471E-03 -.262E-03 -.532E-03
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 -----------------------------------------------------------------------------------------------
   -.923E+02 -.825E+02 0.445E+02   0.256E-12 0.966E-12 0.227E-12   0.923E+02 0.825E+02 -.444E+02   -.756E-05 0.916E-03 -.525E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.19571      1.27654      9.04834        -0.032969      0.044824      0.013688
      3.58959      1.21708      7.20073        -0.065485     -0.049907      0.021800
      2.96590      0.86931     14.27645        -0.007671      0.100770      0.009650
      0.92656      3.88259      3.51145        -0.030124      0.001607      0.090877
      0.85831      3.73111     10.84176         0.038258      0.342479     -0.431600
      3.37277      3.62283      5.36114         0.018780      0.009166      0.068425
      3.33832      3.42115     12.59681        -0.052933      0.194664      0.068942
      1.20356      6.15965      8.95365        -0.036926     -0.125054      0.095059
      3.64701      6.09212      7.18926         0.023987      0.013348      0.111256
      3.10786      5.82920     14.43780        -0.233425     -0.003045     -1.197248
      1.05408      8.74028      3.43899         0.010588      0.005350      0.101139
      0.80825      8.54511     10.86511         0.326905     -0.110057     -0.019085
      3.45220      8.50379      5.35799        -0.001515     -0.043800      0.087829
      3.31965      8.19850     12.61967         0.029978     -0.418098      0.156659
      6.03615      1.69686      9.06506         0.068379     -0.083050     -0.233082
      8.42030      0.97298      7.22532         0.074472     -0.000438     -0.010704
      7.91263      1.19007     14.45299        -0.000876      0.106218     -0.009529
      5.76205      3.60490      3.48479         0.011152      0.025412      0.088142
      5.79472      4.14746     10.80471        -0.165852      0.878827     -0.273009
      8.20043      3.39586      5.38124         0.035356      0.000595      0.096935
      8.11702      3.44631     12.56091        -0.057043      0.012974      0.038203
      6.10805      6.62384      9.02796        -0.048346     -0.077794      0.099582
      8.48264      5.90085      7.15209        -0.002157      0.030592      0.082867
      7.91050      6.39592     15.29616         0.398897      0.051362     -0.102894
      5.83325      8.48218      3.46283        -0.000360      0.019690      0.095022
      5.69748      9.02149     10.85720         0.418831     -0.667164      0.551675
      8.29882      8.29484      5.30974         0.012279     -0.015380      0.125177
      8.14399      8.34026     12.77358        -0.009191     -0.098664      0.066030
      9.39995      3.78479     15.24266        -0.149857      0.062898     -0.020778
      5.29434      2.15096     15.29804        -0.035376     -0.174944     -0.271049
      5.90888      4.84103     16.86413         0.018616     -0.281725      0.220948
      0.64439      0.17696      2.42622        -0.009298     -0.008510     -0.036287
      0.74100      0.30869     10.27768        -0.118858     -0.004261     -0.055313
      2.88448      2.37469      6.29324        -0.004323      0.039597     -0.018646
      2.97594      1.84758     12.95153        -0.013013     -0.195770      0.156849
      1.45151      2.64674      2.52576         0.008043      0.004935     -0.046523
      1.46876      2.72366      9.72716        -0.033405     -0.080686     -0.023853
      4.02164      4.79926      6.28100         0.010630     -0.108783     -0.058652
      3.46523      4.30929     13.96986        -0.073024      0.133293     -0.013746
      4.47974      3.03892      4.31776         0.056132     -0.022570     -0.050982
      4.31661      3.68215     11.26569        -0.464810     -0.642698      1.391071
      2.11706      4.27240      4.55941        -0.070742      0.018199     -0.054591
      1.88460      3.96220     12.05373        -0.118325     -0.031573     -0.090666
      2.55190      0.71329      8.35220         0.037751     -0.000339     -0.023658
      1.47199      0.72060     14.92485         0.045409     -0.002037     -0.047737
      0.08341      1.43866      7.87971        -0.019276      0.024421     -0.031334
      8.73056      2.25541     15.41561        -0.026731     -0.008020     -0.005227
      0.44175      5.09899      2.57529         0.006751     -0.001285     -0.022673
      0.63773      5.16482     10.10864        -0.230926      0.093648     -0.309549
      2.95125      7.26048      6.28911        -0.022578      0.083183     -0.067298
      3.66635      6.71240     13.15513        -0.213350     -0.067373      0.238655
      1.56248      7.45987      2.50371         0.004151     -0.015441     -0.039086
      1.35048      7.61258      9.66019        -0.041676      0.086828      0.043934
      4.05657      9.69745      6.29069         0.017943     -0.061342     -0.040822
      3.63339      9.19335     13.86428         0.005886      0.240274      0.091724
      4.59099      7.91576      4.35308         0.061779      0.007158     -0.043923
      4.23281      8.50859     11.33557         0.485723      0.273057     -0.554745
      2.22236      9.13945      4.50719        -0.067858      0.020421     -0.056665
      1.77496      8.44296     12.17607        -0.199847      0.068118     -0.082062
      2.64685      5.65476      8.40204         0.024393      0.020664     -0.054047
      0.22681      6.28753      7.66557         0.005190      0.041260     -0.049005
      9.04392      5.29084     15.88289        -0.138481     -0.149705      0.005936
      5.38392      9.65427      2.45359         0.029237     -0.018555     -0.032527
      5.55520      0.81078     10.34841         0.080417     -0.058557      0.260189
      7.91224      1.92803      6.01403        -0.024186      0.061884     -0.025699
      7.62199      1.95242     13.02319        -0.037994     -0.035061      0.074108
      6.28554      2.33641      2.54176        -0.005589     -0.008242     -0.038329
      6.36658      3.19261      9.61539         0.059520     -0.049881      0.195960
      8.51294      4.36385      6.64820        -0.007818     -0.108227     -0.088096
      8.93044      4.18717     13.73263         0.003453      0.008684      0.015893
      9.44878      3.23774      4.36018         0.095748     -0.017896     -0.079155
      9.16950      3.21020     11.41731         1.259888     -0.294424     -1.858144
      6.92645      3.97821      4.56292        -0.073237      0.020940     -0.053504
      6.83144      4.25855     12.05660        -0.045294      0.009399     -0.001092
      7.34095      0.97883      8.43504        -0.105462      0.032005      0.073441
      6.49527      0.97414     15.27053         0.091560      0.117597      0.100106
      4.89956      1.84076      7.92183         0.042113      0.014867      0.058039
      3.85186      1.44749     15.53372        -0.266605     -0.111315     -0.007423
      5.34721      4.79373      2.48188         0.014679      0.009862     -0.051707
      5.67529      5.67096     10.26805        -0.180421      0.025065     -0.308635
      7.99725      6.80777      5.89551        -0.019871      0.073977     -0.066959
      8.05584      6.99494     13.74937        -0.128716      0.134641     -0.117673
      6.32564      7.19929      2.52386         0.010423     -0.001176     -0.035830
      6.26555      8.12359      9.63228        -0.018196      0.120886     -0.048768
      8.61515      9.23336      6.60173         0.005200     -0.072634     -0.059970
      8.62797      9.53676     13.90573        -0.118055      0.015187      0.076062
      9.54610      8.16156      4.28925         0.096638     -0.006242     -0.075416
      9.07397      8.10290     11.39116        -0.808603      0.219052      1.858186
      7.02883      8.89158      4.49465        -0.087660      0.052021     -0.078722
      6.70932      8.85023     12.16810        -0.047064      0.000866      0.017536
      7.51065      6.08997      8.43386        -0.007309     -0.013373     -0.021492
      6.48765      5.63567     15.52803        -0.193502     -0.075157      0.163942
      5.01577      6.66898      7.83504        -0.028812      0.016762     -0.076281
      3.90422      6.01903     15.82999         0.207289      0.009658      0.166881
      5.41363      3.34866     16.35746         0.034205      0.444563      0.301346
      5.29322      2.67501     13.73323         0.009637      0.107966     -0.139399
      8.09570      7.60907     16.37760         0.038176      0.217784      0.188419
      1.17860      3.56047     15.75200         0.047378      0.053001      0.019128
      1.55808      6.32757     14.60089         0.033639     -0.074183      0.115258
      7.14037      4.39930     17.88296         0.502228     -0.010809      0.065207
      4.93222      5.67436     17.93573         0.205606     -0.149651      0.768967
      0.95210      1.12076      2.52247        -0.001095     -0.006544      0.006442
      1.89314      2.93082      1.70904         0.006441     -0.011771      0.022143
      0.88183      5.99330      2.57623        -0.001488     -0.010964      0.012176
      1.99364      7.70856      1.66965         0.000834     -0.008955      0.037497
      5.71907      0.84666      2.54068         0.000882     -0.016103     -0.011355
      6.66177      2.60193      1.68657         0.001380     -0.005993      0.026868
      5.72170      5.71592      2.54705         0.005263     -0.009363      0.009381
      6.71525      7.45201      1.67072         0.007603     -0.011932      0.033783
      5.98098      2.24913     13.17104        -0.052131      0.010541      0.093218
      0.79174      0.16373     14.49278         0.046633      0.035092      0.016859
      7.49864      8.37049     16.28786         0.010212      0.031345      0.035059
      1.43175      2.61348     15.77654        -0.003635      0.008125     -0.009727
      1.07247      6.00524     15.38620        -0.058494      0.087198     -0.072786
      7.88890      5.01215     17.98464        -0.039705     -0.055443     -0.045328
      5.21010      5.58925     18.88610        -0.061048     -0.080255     -1.066907
      3.59995      6.56587     16.57242         0.016078     -0.122577     -0.113182
 -----------------------------------------------------------------------------------
    total drift:                                0.009038     -0.013991      0.060354


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.3779279965 eV

  energy  without entropy=     -846.5187567775  energy(sigma->0) =     -846.42487092
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.629   0.980   0.497   2.105
    4        0.627   0.982   0.504   2.113
    5        0.622   0.991   0.526   2.139
    6        0.619   0.975   0.509   2.103
    7        0.605   0.923   0.468   1.997
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.630   0.984   0.498   2.112
   11        0.627   0.983   0.505   2.115
   12        0.620   0.982   0.516   2.118
   13        0.619   0.974   0.508   2.102
   14        0.628   1.002   0.530   2.161
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.619   0.946   0.470   2.034
   18        0.629   0.982   0.501   2.112
   19        0.623   0.987   0.519   2.129
   20        0.617   0.981   0.520   2.118
   21        0.637   1.036   0.561   2.234
   22        0.619   0.988   0.526   2.133
   23        0.621   0.988   0.524   2.133
   24        0.619   0.939   0.464   2.022
   25        0.629   0.982   0.501   2.112
   26        0.615   0.965   0.501   2.081
   27        0.617   0.981   0.519   2.116
   28        0.598   0.887   0.428   1.913
   29        0.622   0.951   0.469   2.042
   30        0.624   0.974   0.495   2.093
   31        0.612   0.924   0.451   1.987
   32        1.238   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.234   2.988   0.006   4.228
   35        1.237   2.971   0.006   4.214
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.232   2.996   0.005   4.234
   39        1.236   2.992   0.006   4.234
   40        1.235   2.990   0.006   4.230
   41        1.235   2.975   0.005   4.215
   42        1.234   2.991   0.005   4.230
   43        1.238   2.998   0.006   4.241
   44        1.235   2.992   0.006   4.232
   45        1.239   2.968   0.010   4.217
   46        1.230   3.006   0.005   4.241
   47        1.236   2.958   0.006   4.200
   48        1.238   2.973   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   2.981   0.006   4.226
   52        1.238   2.972   0.010   4.219
   53        1.233   3.002   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.242   2.987   0.007   4.235
   56        1.235   2.990   0.006   4.231
   57        1.233   3.007   0.005   4.245
   58        1.234   2.992   0.005   4.231
   59        1.233   2.996   0.005   4.235
   60        1.235   2.990   0.006   4.231
   61        1.233   3.001   0.005   4.240
   62        1.241   2.947   0.006   4.195
   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        1.243   2.988   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   2.998   0.007   4.246
   71        1.230   3.005   0.005   4.240
   72        1.233   3.023   0.006   4.261
   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        1.241   2.948   0.007   4.196
   77        1.231   3.005   0.005   4.241
   78        1.242   2.975   0.007   4.224
   79        1.238   2.974   0.009   4.222
   80        1.234   3.002   0.005   4.241
   81        1.235   2.995   0.006   4.235
   82        1.228   2.963   0.004   4.195
   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        1.234   2.946   0.005   4.185
   87        1.229   3.008   0.004   4.242
   88        1.238   2.958   0.006   4.201
   89        1.233   2.993   0.005   4.232
   90        1.229   2.980   0.004   4.213
   91        1.231   3.009   0.005   4.245
   92        1.240   2.970   0.006   4.216
   93        1.230   3.008   0.005   4.243
   94        1.239   2.989   0.010   4.238
   95        1.227   2.998   0.004   4.230
   96        1.246   2.979   0.010   4.235
   97        1.244   2.958   0.011   4.212
   98        1.246   2.957   0.011   4.214
   99        1.245   2.959   0.011   4.215
  100        1.245   2.953   0.011   4.208
  101        1.247   2.932   0.010   4.189
  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   0.153
  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        0.148   0.005   0.000   0.153
  117        0.150   0.006   0.000   0.156
--------------------------------------------------
tot         108.11  239.22   16.07  363.41
 

 total amount of memory used by VASP MPI-rank0   426141. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12075. 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):     1087.323
                            User time (sec):      880.514
                          System time (sec):      206.809
                         Elapsed time (sec):     1088.122
  
                   Maximum memory used (kb):      947644.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       362425
                          Major page faults:            0
                 Voluntary context switches:        27632