./iterations/neb0_image01_iter64_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.01  18:54:01
 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  0.129  0.127  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.375  0.121  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.302  0.088  0.608-  55 1.62  45 1.63  35 1.64  78 1.65
   4  0.102  0.395  0.149-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.095  0.379  0.462-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.353  0.368  0.228-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.346  0.344  0.536-  43 1.64  39 1.64  35 1.66  41 1.67
   8  0.130  0.628  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.381  0.622  0.306-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.332  0.589  0.618-  39 1.62  99 1.63  51 1.64  94 1.66
  11  0.115  0.893  0.146-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.089  0.873  0.463-  53 1.62  33 1.62  88 1.63  59 1.64
  13  0.361  0.869  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.348  0.838  0.539-  51 1.62  57 1.62  55 1.63  59 1.63
  15  0.626  0.170  0.386-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.871  0.096  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.815  0.121  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.598  0.366  0.148-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.601  0.422  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.848  0.345  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.840  0.353  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.633  0.676  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.877  0.602  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.818  0.654  0.649-  92 1.63  97 1.64  82 1.66  62 1.68
  25  0.605  0.867  0.147-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.591  0.922  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.858  0.848  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.843  0.855  0.544-  90 1.64  82 1.64  88 1.67  86 1.72
  29  0.966  0.386  0.651-  98 1.62  70 1.63  62 1.66  47 1.67
  30  0.544  0.215  0.647-  95 1.62  78 1.62  96 1.65  76 1.67
  31  0.566  0.514  0.693-  92 1.63  94 1.64 100 1.64  95 1.64
  32  0.073  0.015  0.103- 102 1.00  11 1.61
  33  0.082  0.028  0.438-  12 1.62   1 1.63
  34  0.302  0.240  0.268-   2 1.63   6 1.63
  35  0.297  0.186  0.551-   3 1.64   7 1.66
  36  0.155  0.268  0.107- 103 0.97   4 1.67
  37  0.157  0.276  0.415-   1 1.62   5 1.62
  38  0.419  0.489  0.268-   9 1.62   6 1.63
  39  0.361  0.435  0.594-  10 1.62   7 1.64
  40  0.466  0.308  0.184-   6 1.63  18 1.63
  41  0.449  0.374  0.480-  19 1.62   7 1.67
  42  0.224  0.435  0.194-   6 1.63   4 1.63
  43  0.200  0.407  0.513-   5 1.60   7 1.64
  44  0.268  0.070  0.356-   1 1.63   2 1.63
  45  0.151  0.068  0.637- 111 0.98   3 1.63
  46  0.015  0.144  0.336-  16 1.62   1 1.62
  47  0.897  0.230  0.659-  17 1.65  29 1.67
  48  0.052  0.520  0.109- 104 1.00   4 1.61
  49  0.072  0.526  0.431-   5 1.63   8 1.63
  50  0.309  0.741  0.268-   9 1.63  13 1.63
  51  0.384  0.689  0.566-  14 1.62  10 1.64
  52  0.167  0.762  0.106- 105 0.97  11 1.67
  53  0.145  0.778  0.412-  12 1.62   8 1.62
  54  0.423  0.992  0.268-   2 1.63  13 1.63
  55  0.378  0.945  0.591-   3 1.62  14 1.63
  56  0.478  0.809  0.185-  13 1.63  25 1.63
  57  0.441  0.870  0.483-  14 1.62  26 1.62
  58  0.234  0.934  0.192-  13 1.62  11 1.63
  59  0.189  0.859  0.519-  14 1.63  12 1.64
  60  0.278  0.577  0.358-   8 1.63   9 1.63
  61  0.030  0.642  0.327-  23 1.62   8 1.62
  62  0.917  0.534  0.680-  29 1.66  24 1.68
  63  0.559  0.987  0.104- 106 1.00  25 1.61
  64  0.577  0.080  0.441-  26 1.62  15 1.63
  65  0.818  0.194  0.256-  16 1.62  20 1.62
  66  0.786  0.201  0.556-  21 1.64  17 1.64
  67  0.651  0.236  0.108- 107 0.97  18 1.67
  68  0.660  0.324  0.410-  15 1.63  19 1.63
  69  0.880  0.444  0.283-  23 1.62  20 1.62
  70  0.927  0.427  0.586-  21 1.61  29 1.63
  71  0.976  0.329  0.186-  20 1.62   4 1.62
  72  0.947  0.326  0.487-  21 1.57   5 1.63
  73  0.717  0.405  0.194-  20 1.62  18 1.63
  74  0.707  0.435  0.514-  21 1.60  19 1.63
  75  0.760  0.097  0.360-  15 1.62  16 1.62
  76  0.668  0.098  0.650-  17 1.65  30 1.67
  77  0.509  0.185  0.338-  15 1.62   2 1.62
  78  0.393  0.153  0.661-  30 1.62   3 1.65
  79  0.555  0.488  0.105- 108 1.00  18 1.61
  80  0.589  0.578  0.438-  19 1.62  22 1.62
  81  0.827  0.695  0.251-  23 1.62  27 1.63
  82  0.845  0.718  0.585-  28 1.64  24 1.66
  83  0.656  0.735  0.107- 109 0.97  25 1.66
  84  0.649  0.830  0.411-  26 1.62  22 1.62
  85  0.891  0.944  0.281-  16 1.62  27 1.63
  86  0.888  0.978  0.593-  17 1.66  28 1.72
  87  0.986  0.834  0.183-  27 1.62  11 1.62
  88  0.938  0.828  0.486-  12 1.63  28 1.67
  89  0.728  0.909  0.191-  27 1.62  25 1.63
  90  0.695  0.905  0.519-  28 1.64  26 1.66
  91  0.777  0.621  0.360-  22 1.61  23 1.62
  92  0.669  0.579  0.645-  24 1.63  31 1.63
  93  0.521  0.681  0.334-  22 1.62   9 1.62
  94  0.418  0.587  0.679-  31 1.64  10 1.66
  95  0.573  0.346  0.688-  30 1.62  31 1.64
  96  0.538  0.259  0.579- 110 0.98  30 1.65
  97  0.827  0.775  0.698- 112 0.97  24 1.64
  98  0.122  0.367  0.674- 113 0.98  29 1.62
  99  0.177  0.644  0.633- 114 0.97  10 1.63
 100  0.609  0.555  0.758- 115 0.97  31 1.64
 101  0.364  0.694  0.800- 116 0.98 117 0.98
 102  0.104  0.111  0.107-  32 1.00
 103  0.201  0.297  0.072-  36 0.97
 104  0.097  0.611  0.109-  48 1.00
 105  0.211  0.787  0.071-  52 0.97
 106  0.593  0.083  0.108-  63 1.00
 107  0.690  0.263  0.072-  67 0.97
 108  0.594  0.583  0.108-  79 1.00
 109  0.696  0.761  0.071-  83 0.97
 110  0.616  0.223  0.557-  96 0.98
 111  0.081  0.011  0.620-  45 0.98
 112  0.767  0.854  0.694-  97 0.97
 113  0.151  0.271  0.677-  98 0.98
 114  0.134  0.609  0.667-  99 0.97
 115  0.703  0.541  0.770- 100 0.97
 116  0.453  0.646  0.801- 101 0.98
 117  0.346  0.694  0.759- 101 0.98
 
  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)
     0.129125880  0.127357420  0.385736240
     0.374795030  0.121255970  0.306871980
     0.301886010  0.087641090  0.608296280
     0.101505090  0.394800890  0.149396730
     0.094500930  0.379254990  0.462287630
     0.352544350  0.368142890  0.228349920
     0.345998740  0.344004480  0.535988010
     0.129931190  0.628481880  0.381694370
     0.380687870  0.621551870  0.306382490
     0.331682910  0.588647230  0.618317830
     0.114591750  0.893315570  0.146303740
     0.089363040  0.873287100  0.463284370
     0.360695780  0.869046620  0.228215260
     0.347876560  0.837747580  0.539362580
     0.625871170  0.170492830  0.386450170
     0.870542010  0.096205750  0.307921610
     0.814934050  0.121303600  0.616686490
     0.597741670  0.366303200  0.148258790
     0.601094730  0.421982620  0.460705990
     0.847977380  0.344851180  0.229207620
     0.840366520  0.353135840  0.535893570
     0.633249870  0.676118660  0.384866170
     0.876939460  0.601922530  0.304795670
     0.818257850  0.654323200  0.649421620
     0.605048260  0.866828810  0.147321180
     0.591114920  0.922174830  0.462946460
     0.858074970  0.847602800  0.226156010
     0.843436700  0.855301980  0.544406510
     0.965606620  0.385811950  0.651271970
     0.543819520  0.215438750  0.647137920
     0.566399990  0.514329650  0.692576120
     0.072547710  0.014514230  0.103073870
     0.082462280  0.028032950  0.438210170
     0.302433900  0.240054190  0.268136210
     0.297003670  0.185612230  0.551481310
     0.155377600  0.267973470  0.107323060
     0.157147340  0.275867080  0.414711210
     0.419133920  0.488873600  0.267613630
     0.360739560  0.435277670  0.594457720
     0.466145670  0.308220310  0.183813540
     0.449404890  0.374230920  0.480382830
     0.223678930  0.434804240  0.194128540
     0.200307210  0.407318550  0.512964510
     0.268303470  0.069554680  0.356021960
     0.151407170  0.068411780  0.637489330
     0.014977020  0.143995640  0.335854020
     0.896881240  0.229516480  0.658734480
     0.051752090  0.519632810  0.109437080
     0.071863500  0.526388760  0.430994670
     0.309286780  0.741453380  0.267959750
     0.384067160  0.688665010  0.566432030
     0.166765770  0.761914780  0.106381600
     0.145008760  0.777587070  0.411852740
     0.422718310  0.991544910  0.268027310
     0.377612850  0.945393500  0.590898250
     0.477563390  0.808700190  0.185321140
     0.440804600  0.869538620  0.483365540
     0.234484590  0.934279950  0.191899200
     0.188848600  0.858835480  0.519225230
     0.278047300  0.576667420  0.358149440
     0.029693650  0.641605210  0.326713360
     0.917473930  0.533791540  0.679902630
     0.558936860  0.987112910  0.104242560
     0.576514180  0.079560130  0.441229100
     0.818402230  0.194216080  0.256218100
     0.786339760  0.201391360  0.556216560
     0.651463830  0.236125840  0.108005680
     0.659781030  0.323992910  0.409940360
     0.880049050  0.444190060  0.283287380
     0.926935050  0.427091850  0.585669760
     0.976088160  0.328623690  0.185624160
     0.947427580  0.325797120  0.486854530
     0.717237120  0.404613360  0.194278260
     0.707456760  0.435206850  0.514252460
     0.759774050  0.096805540  0.359557990
     0.667806010  0.097777850  0.649885430
     0.509230030  0.185260820  0.337651730
     0.393249160  0.152541900  0.661036230
     0.555169270  0.488305960  0.105449850
     0.588838090  0.578330570  0.437799000
     0.827126940  0.694994720  0.251159150
     0.845412140  0.717673710  0.584736820
     0.655579720  0.735173520  0.107241830
     0.649412750  0.830028500  0.410661540
     0.890537430  0.943917800  0.281303810
     0.888147110  0.978300840  0.593459720
     0.986075910  0.833925820  0.182596780
     0.937623570  0.827905250  0.485738310
     0.727744020  0.908842650  0.191363940
     0.694696600  0.905283610  0.519021180
     0.777189760  0.621330640  0.359507640
     0.669452760  0.578876220  0.644585430
     0.521155360  0.680751250  0.333947090
     0.418295310  0.586666870  0.679156990
     0.572928900  0.346088720  0.688143030
     0.538452300  0.259011180  0.578916240
     0.826577100  0.774856380  0.697902190
     0.121796860  0.366709550  0.674109750
     0.177414850  0.644088890  0.632787490
     0.608505280  0.554536620  0.758185520
     0.364078050  0.693571650  0.799862310
     0.104125980  0.111370880  0.107182350
     0.200699020  0.297126360  0.072461760
     0.096914180  0.611410040  0.109477310
     0.211012970  0.787436510  0.070780410
     0.593330710  0.083241660  0.107959660
     0.690074170  0.263374670  0.071502630
     0.593601020  0.582943960  0.108231670
     0.695562880  0.761108730  0.070825940
     0.616106210  0.223126490  0.556549580
     0.080884050  0.011335680  0.619663360
     0.766977710  0.854287590  0.694372230
     0.151089220  0.270771990  0.676552090
     0.133957750  0.608868570  0.667252540
     0.703236610  0.540566550  0.769750540
     0.452708190  0.645638240  0.801241020
     0.345822110  0.694072040  0.758619580

  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) 
   0.12912588  0.12735742  0.38573624
   0.37479503  0.12125597  0.30687198
   0.30188601  0.08764109  0.60829628
   0.10150509  0.39480089  0.14939673
   0.09450093  0.37925499  0.46228763
   0.35254435  0.36814289  0.22834992
   0.34599874  0.34400448  0.53598801
   0.12993119  0.62848188  0.38169437
   0.38068787  0.62155187  0.30638249
   0.33168291  0.58864723  0.61831783
   0.11459175  0.89331557  0.14630374
   0.08936304  0.87328710  0.46328437
   0.36069578  0.86904662  0.22821526
   0.34787656  0.83774758  0.53936258
   0.62587117  0.17049283  0.38645017
   0.87054201  0.09620575  0.30792161
   0.81493405  0.12130360  0.61668649
   0.59774167  0.36630320  0.14825879
   0.60109473  0.42198262  0.46070599
   0.84797738  0.34485118  0.22920762
   0.84036652  0.35313584  0.53589357
   0.63324987  0.67611866  0.38486617
   0.87693946  0.60192253  0.30479567
   0.81825785  0.65432320  0.64942162
   0.60504826  0.86682881  0.14732118
   0.59111492  0.92217483  0.46294646
   0.85807497  0.84760280  0.22615601
   0.84343670  0.85530198  0.54440651
   0.96560662  0.38581195  0.65127197
   0.54381952  0.21543875  0.64713792
   0.56639999  0.51432965  0.69257612
   0.07254771  0.01451423  0.10307387
   0.08246228  0.02803295  0.43821017
   0.30243390  0.24005419  0.26813621
   0.29700367  0.18561223  0.55148131
   0.15537760  0.26797347  0.10732306
   0.15714734  0.27586708  0.41471121
   0.41913392  0.48887360  0.26761363
   0.36073956  0.43527767  0.59445772
   0.46614567  0.30822031  0.18381354
   0.44940489  0.37423092  0.48038283
   0.22367893  0.43480424  0.19412854
   0.20030721  0.40731855  0.51296451
   0.26830347  0.06955468  0.35602196
   0.15140717  0.06841178  0.63748933
   0.01497702  0.14399564  0.33585402
   0.89688124  0.22951648  0.65873448
   0.05175209  0.51963281  0.10943708
   0.07186350  0.52638876  0.43099467
   0.30928678  0.74145338  0.26795975
   0.38406716  0.68866501  0.56643203
   0.16676577  0.76191478  0.10638160
   0.14500876  0.77758707  0.41185274
   0.42271831  0.99154491  0.26802731
   0.37761285  0.94539350  0.59089825
   0.47756339  0.80870019  0.18532114
   0.44080460  0.86953862  0.48336554
   0.23448459  0.93427995  0.19189920
   0.18884860  0.85883548  0.51922523
   0.27804730  0.57666742  0.35814944
   0.02969365  0.64160521  0.32671336
   0.91747393  0.53379154  0.67990263
   0.55893686  0.98711291  0.10424256
   0.57651418  0.07956013  0.44122910
   0.81840223  0.19421608  0.25621810
   0.78633976  0.20139136  0.55621656
   0.65146383  0.23612584  0.10800568
   0.65978103  0.32399291  0.40994036
   0.88004905  0.44419006  0.28328738
   0.92693505  0.42709185  0.58566976
   0.97608816  0.32862369  0.18562416
   0.94742758  0.32579712  0.48685453
   0.71723712  0.40461336  0.19427826
   0.70745676  0.43520685  0.51425246
   0.75977405  0.09680554  0.35955799
   0.66780601  0.09777785  0.64988543
   0.50923003  0.18526082  0.33765173
   0.39324916  0.15254190  0.66103623
   0.55516927  0.48830596  0.10544985
   0.58883809  0.57833057  0.43779900
   0.82712694  0.69499472  0.25115915
   0.84541214  0.71767371  0.58473682
   0.65557972  0.73517352  0.10724183
   0.64941275  0.83002850  0.41066154
   0.89053743  0.94391780  0.28130381
   0.88814711  0.97830084  0.59345972
   0.98607591  0.83392582  0.18259678
   0.93762357  0.82790525  0.48573831
   0.72774402  0.90884265  0.19136394
   0.69469660  0.90528361  0.51902118
   0.77718976  0.62133064  0.35950764
   0.66945276  0.57887622  0.64458543
   0.52115536  0.68075125  0.33394709
   0.41829531  0.58666687  0.67915699
   0.57292890  0.34608872  0.68814303
   0.53845230  0.25901118  0.57891624
   0.82657710  0.77485638  0.69790219
   0.12179686  0.36670955  0.67410975
   0.17741485  0.64408889  0.63278749
   0.60850528  0.55453662  0.75818552
   0.36407805  0.69357165  0.79986231
   0.10412598  0.11137088  0.10718235
   0.20069902  0.29712636  0.07246176
   0.09691418  0.61141004  0.10947731
   0.21101297  0.78743651  0.07078041
   0.59333071  0.08324166  0.10795966
   0.69007417  0.26337467  0.07150263
   0.59360102  0.58294396  0.10823167
   0.69556288  0.76110873  0.07082594
   0.61610621  0.22312649  0.55654958
   0.08088405  0.01133568  0.61966336
   0.76697771  0.85428759  0.69437223
   0.15108922  0.27077199  0.67655209
   0.13395775  0.60886857  0.66725254
   0.70323661  0.54056655  0.76975054
   0.45270819  0.64563824  0.80124102
   0.34582211  0.69407204  0.75861958
 
 position of ions in cartesian coordinates  (Angst):
   1.25824390  1.24101145  9.03690520
   3.65212271  1.18155697  7.18929855
   2.94167388  0.85400283 14.25097059
   0.98909808  3.84706621  3.50001878
   0.92084730  3.69558198 10.83032666
   3.43530496  3.58730213  5.34970885
   3.37152244  3.35208973 12.55695558
   1.26609109  6.12412855  8.94221356
   3.70954443  6.05660032  7.17783093
   3.23202441  5.73596698 14.48575226
   1.11661868  8.70475278  3.42755720
   0.87078206  8.50958895 10.85367797
   3.51473510  8.46826836  5.34655408
   3.38982052  8.16328050 12.63601393
   6.09868896  1.66133669  9.05363092
   8.48283992  0.93745961  7.21388894
   7.94097816  1.18202110 14.44753375
   5.82458611  3.56937560  3.47335949
   5.85725940  4.11193368 10.79327251
   8.26296294  3.36034025  5.36980277
   8.18880029  3.44106863 12.55474307
   6.17058937  6.58831658  9.01652147
   8.54517872  5.86532575  7.14065542
   7.97336633  6.37593464 15.21444190
   5.89578386  8.44665731  3.45139346
   5.76001294  8.98596664 10.84576152
   8.36135709  8.25931292  5.29831063
   8.21871710  8.33433619 12.75418151
   9.40917990  3.75947510 15.25779131
   5.29915143  2.09930412 15.16094011
   5.51918275  5.01179270 16.22545172
   0.70692810  0.14143130  2.41478164
   0.80353884  0.27316204 10.26624764
   2.94701270  2.33916484  6.28180932
   2.89409880  1.80866497 12.91992766
   1.51404906  2.61121924  2.51433031
   1.53129397  2.68813710  9.71572152
   4.08417504  4.76374080  6.26956649
   3.51516171  4.24148491 13.92676524
   4.54227258  3.00339733  4.30632479
   4.37914506  3.64662584 11.25425522
   2.17959907  4.23687165  4.54798131
   1.95185755  3.96904229 12.01756839
   2.61443487  0.67776306  8.34076855
   1.47535991  0.66662628 14.93489603
   0.14594088  1.40313959  7.86828051
   8.73949780  2.23648203 15.43262060
   0.50428893  5.06346838  2.56385689
   0.70026094  5.12930052 10.09720521
   3.01378936  7.22495900  6.27767528
   3.74247331  6.71057223 13.27018834
   1.62501903  7.42434143  2.49227408
   1.41301176  7.57705724  9.64875420
   4.11910248  9.66193090  6.27925805
   3.67958045  9.21221679 13.84337511
   4.65353049  7.88023344  4.34164437
   4.29534108  8.47306257 11.32413319
   2.28489288  9.10392280  4.49575305
   1.84020119  8.36876774 12.16424254
   2.70938187  5.61923187  8.39061047
   0.28934443  6.25200648  7.65413605
   8.94015957  5.20143558 15.92854125
   5.44645962  9.61874407  2.44216134
   5.61773865  0.77525937 10.33697416
   7.97477322  1.89250363  6.00259566
   7.66234625  1.96242186 13.03086358
   6.34807203  2.30088575  2.53032251
   6.42911749  3.15709059  9.60395157
   8.57547956  4.32833009  6.63676609
   9.03235175  4.16171966 13.72088372
   9.51131538  3.20221439  4.34874342
   9.23203752  3.17467139 11.40587214
   6.98898801  3.94268206  4.55148891
   6.89368506  4.24079481 12.04774207
   7.40348147  0.94330416  8.42360953
   6.50731546  0.95277866 15.22530789
   4.96210037  1.80524071  7.91039668
   3.83194565  1.48641709 15.48654526
   5.40974702  4.75820953  2.47044534
   5.73782678  5.63543814 10.25661488
   8.05978958  6.77225095  5.88407620
   8.23796642  6.99324229 13.69902710
   6.38817858  7.16376603  2.51242728
   6.32808565  8.08806331  9.62084715
   8.67768169  9.19783710  6.59029564
   8.65438965  9.53287644 13.90338441
   9.60863921  8.12604005  4.27781893
   9.13650411  8.06737369 11.37972169
   7.09137061  8.85605361  4.48321315
   6.76934597  8.82137319 12.15946212
   7.57318572  6.05444458  8.42242995
   6.52336192  5.64075513 15.10114119
   5.07830460  6.63345802  7.82360556
   4.07600336  5.71666971 15.91107263
   5.58280254  3.37239924 16.12159470
   5.24685152  2.52388782 13.56266442
   8.05443177  7.55044852 16.35022918
   1.18682758  3.57333520 15.79282751
   1.72878707  6.27620825 14.82474282
   5.92947017  5.40358228 17.76252774
   3.54769302  6.75838410 18.73891824
   1.01463687  1.08523349  2.51103380
   1.95567547  2.89529433  1.69761093
   0.94436278  5.95777508  2.56479939
   2.05617790  7.67303333  1.65822080
   5.78160430  0.81113337  2.52924437
   6.72430354  2.56640706  1.67514073
   5.78423829  5.68039249  2.53561693
   6.77778728  7.41648702  1.65928746
   6.00353606  2.17421592 13.03866546
   0.78816007  0.11045849 14.51727491
   7.47367624  8.32445165 16.26753041
   1.47226171  2.63848892 15.85004587
   1.30532718  5.93301018 15.63217899
   6.85256256  5.26745344 18.03346933
   4.41133347  6.29130561 18.77121822
   3.36980130  6.76326006 17.77269676
 


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


 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   426165. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12099. 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         1358
 Maximum index for augmentation-charges         1352 (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) : 0.4231879E+04  (-0.2386355E+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  =     45962.59382442
  -Hartree energ DENC   =    -76068.05607846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.81834668
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.00772733
  eigenvalues    EBANDS =     -1935.52946368
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4231.87881803 eV

  energy without entropy =     4231.88654537  energy(sigma->0) =     4231.88139381


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




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



 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4662487E+04  (-0.4559538E+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  =     45962.59382442
  -Hartree energ DENC   =    -76068.05607846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.81834668
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02193467
  eigenvalues    EBANDS =     -6598.04611966
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -430.60817594 eV

  energy without entropy =     -430.63011062  energy(sigma->0) =     -430.61548750


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5128594E+03  (-0.5106391E+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  =     45962.59382442
  -Hartree energ DENC   =    -76068.05607846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.81834668
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01177427
  eigenvalues    EBANDS =     -7110.89540462
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.46762130 eV

  energy without entropy =     -943.47939558  energy(sigma->0) =     -943.47154606


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1222006E+02  (-0.1217523E+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  =     45962.59382442
  -Hartree energ DENC   =    -76068.05607846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.81834668
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01174358
  eigenvalues    EBANDS =     -7123.11543640
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.68768378 eV

  energy without entropy =     -955.69942736  energy(sigma->0) =     -955.69159831


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.3955304E+00  (-0.3950022E+00)
 number of electron     559.9999921 magnetization 
 augmentation part       51.8826810 magnetization 

 Broyden mixing:
  rms(total) = 0.81250E+01    rms(broyden)= 0.81194E+01
  rms(prec ) = 0.84366E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45962.59382442
  -Hartree energ DENC   =    -76068.05607846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.81834668
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01173748
  eigenvalues    EBANDS =     -7123.51096076
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -956.08321423 eV

  energy without entropy =     -956.09495171  energy(sigma->0) =     -956.08712672


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1080328E+03  (-0.4709020E+02)
 number of electron     559.9999933 magnetization 
 augmentation part       42.2391167 magnetization 

 Broyden mixing:
  rms(total) = 0.37635E+01    rms(broyden)= 0.37612E+01
  rms(prec ) = 0.37962E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1347
  1.1347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45962.59382442
  -Hartree energ DENC   =    -77373.06852839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.78301956
  PAW double counting   =     45918.55931996   -45521.92214338
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -5770.72466490
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -848.05040592 eV

  energy without entropy =     -848.06200174  energy(sigma->0) =     -848.05427119


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4638897E+00  (-0.1438749E+01)
 number of electron     559.9999933 magnetization 
 augmentation part       41.5607871 magnetization 

 Broyden mixing:
  rms(total) = 0.14621E+01    rms(broyden)= 0.14619E+01
  rms(prec ) = 0.14901E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2794
  1.2794  1.2794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45962.59382442
  -Hartree energ DENC   =    -77581.31783848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.93426662
  PAW double counting   =     65584.80276599   -65187.83114681
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5573.49715478
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.58651621 eV

  energy without entropy =     -847.59811205  energy(sigma->0) =     -847.59038149


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.3374591E+00  (-0.9604779E-01)
 number of electron     559.9999934 magnetization 
 augmentation part       41.7743468 magnetization 

 Broyden mixing:
  rms(total) = 0.59243E+00    rms(broyden)= 0.59241E+00
  rms(prec ) = 0.60972E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5576
  1.0863  1.0863  2.5001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45962.59382442
  -Hartree energ DENC   =    -77678.55473808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.91350964
  PAW double counting   =     75645.94219775   -75249.02476154
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5479.84785613
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.24905710 eV

  energy without entropy =     -847.26065294  energy(sigma->0) =     -847.25292238


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4621174E-01  (-0.4113578E-01)
 number of electron     559.9999934 magnetization 
 augmentation part       41.6993749 magnetization 

 Broyden mixing:
  rms(total) = 0.85638E-01    rms(broyden)= 0.85594E-01
  rms(prec ) = 0.96231E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4994
  2.5225  1.0367  1.0367  1.4016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45962.59382442
  -Hartree energ DENC   =    -77802.74697074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.82329274
  PAW double counting   =     83482.85063150   -83086.50615963
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5360.94623049
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.20284536 eV

  energy without entropy =     -847.21444120  energy(sigma->0) =     -847.20671064


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.6472053E-02  (-0.7017612E-02)
 number of electron     559.9999934 magnetization 
 augmentation part       41.6567388 magnetization 

 Broyden mixing:
  rms(total) = 0.59088E-01    rms(broyden)= 0.59060E-01
  rms(prec ) = 0.67359E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3853
  2.5555  1.6608  1.0259  1.0259  0.6585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45962.59382442
  -Hartree energ DENC   =    -77825.91905377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.37755472
  PAW double counting   =     83054.01999961   -82657.63926151
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5338.37114771
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.20931741 eV

  energy without entropy =     -847.22091325  energy(sigma->0) =     -847.21318269


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1607523E-03  (-0.6434566E-03)
 number of electron     559.9999934 magnetization 
 augmentation part       41.6699667 magnetization 

 Broyden mixing:
  rms(total) = 0.33149E-01    rms(broyden)= 0.33146E-01
  rms(prec ) = 0.42076E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4784
  2.5001  2.2733  1.0290  1.0290  1.0196  1.0196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45962.59382442
  -Hartree energ DENC   =    -77836.76419241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.48271259
  PAW double counting   =     82838.54298742   -82442.08013715
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5327.71311837
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.20915666 eV

  energy without entropy =     -847.22075250  energy(sigma->0) =     -847.21302194


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.1483380E-02  (-0.7038028E-03)
 number of electron     559.9999934 magnetization 
 augmentation part       41.6706047 magnetization 

 Broyden mixing:
  rms(total) = 0.11660E-01    rms(broyden)= 0.11648E-01
  rms(prec ) = 0.20733E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5073
  2.9668  2.5196  1.1497  1.1497  0.9061  0.9295  0.9295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45962.59382442
  -Hartree energ DENC   =    -77853.93665956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.62367828
  PAW double counting   =     82513.46475513   -82116.93389652
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5310.75110862
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.21064004 eV

  energy without entropy =     -847.22223588  energy(sigma->0) =     -847.21450532


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.3439519E-02  (-0.4413914E-03)
 number of electron     559.9999934 magnetization 
 augmentation part       41.6756940 magnetization 

 Broyden mixing:
  rms(total) = 0.13464E-01    rms(broyden)= 0.13458E-01
  rms(prec ) = 0.17560E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5040
  3.1375  2.5400  1.1449  1.1449  1.1492  1.1492  0.8831  0.8831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45962.59382442
  -Hartree energ DENC   =    -77866.51486219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.69454913
  PAW double counting   =     82420.65381083   -82024.07567749
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5298.29449109
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.21407956 eV

  energy without entropy =     -847.22567540  energy(sigma->0) =     -847.21794484


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.3981490E-02  (-0.2767928E-03)
 number of electron     559.9999934 magnetization 
 augmentation part       41.6748208 magnetization 

 Broyden mixing:
  rms(total) = 0.93842E-02    rms(broyden)= 0.93760E-02
  rms(prec ) = 0.12254E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6058
  3.5038  2.4293  2.2633  1.1441  1.1441  0.8963  1.0293  1.0211  1.0211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45962.59382442
  -Hartree energ DENC   =    -77873.68832345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.72059839
  PAW double counting   =     82469.69955110   -82073.12211909
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5291.15035926
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.21806105 eV

  energy without entropy =     -847.22965689  energy(sigma->0) =     -847.22192633


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.4981510E-02  (-0.1267060E-03)
 number of electron     559.9999934 magnetization 
 augmentation part       41.6728188 magnetization 

 Broyden mixing:
  rms(total) = 0.37344E-02    rms(broyden)= 0.37282E-02
  rms(prec ) = 0.54370E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7198
  4.8699  2.7788  2.4847  1.0800  1.0800  1.0877  1.0877  0.9262  0.9262  0.8769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45962.59382442
  -Hartree energ DENC   =    -77882.41019341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75447576
  PAW double counting   =     82571.44821453   -82174.87896322
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5282.45916748
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.22304256 eV

  energy without entropy =     -847.23463840  energy(sigma->0) =     -847.22690784


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.2144309E-02  (-0.3938831E-04)
 number of electron     559.9999934 magnetization 
 augmentation part       41.6715486 magnetization 

 Broyden mixing:
  rms(total) = 0.37147E-02    rms(broyden)= 0.37134E-02
  rms(prec ) = 0.43667E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7138
  5.3441  2.8269  2.4694  1.0217  1.0217  1.0228  1.0228  1.2011  1.1175  0.9551
  0.8491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45962.59382442
  -Hartree energ DENC   =    -77886.38992552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75892668
  PAW double counting   =     82584.16435451   -82187.59899361
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5278.48214018
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.22518687 eV

  energy without entropy =     -847.23678271  energy(sigma->0) =     -847.22905215


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.1024993E-02  (-0.2031453E-04)
 number of electron     559.9999934 magnetization 
 augmentation part       41.6717691 magnetization 

 Broyden mixing:
  rms(total) = 0.25543E-02    rms(broyden)= 0.25526E-02
  rms(prec ) = 0.30220E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7268
  5.6585  2.8283  2.4585  1.3427  1.3427  1.2493  1.0557  1.0557  0.8749  0.8749
  0.9902  0.9902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45962.59382442
  -Hartree energ DENC   =    -77887.41202333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75378626
  PAW double counting   =     82568.50622787   -82171.94134688
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5277.45544703
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.22621186 eV

  energy without entropy =     -847.23780770  energy(sigma->0) =     -847.23007714


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




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



 eigenvalue-minimisations  :  2364
 total energy-change (2. order) :-0.7282970E-03  (-0.2772692E-05)
 number of electron     559.9999934 magnetization 
 augmentation part       41.6720055 magnetization 

 Broyden mixing:
  rms(total) = 0.13582E-02    rms(broyden)= 0.13579E-02
  rms(prec ) = 0.17297E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8744
  6.9168  3.2526  2.5375  2.4840  0.9648  0.9648  1.1728  1.1728  1.0486  1.0486
  0.8640  0.9702  0.9702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45962.59382442
  -Hartree energ DENC   =    -77888.09337121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75077587
  PAW double counting   =     82558.04804920   -82161.48405074
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5276.77093453
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.22694016 eV

  energy without entropy =     -847.23853600  energy(sigma->0) =     -847.23080544


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




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



 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5665761E-03  (-0.4273458E-05)
 number of electron     559.9999934 magnetization 
 augmentation part       41.6723414 magnetization 

 Broyden mixing:
  rms(total) = 0.74240E-03    rms(broyden)= 0.74164E-03
  rms(prec ) = 0.88381E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8583
  7.0981  3.4115  2.6041  2.4842  1.2465  1.2465  0.9844  0.9844  1.0272  1.0272
  0.8671  0.8671  1.0838  1.0838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45962.59382442
  -Hartree energ DENC   =    -77888.81272033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74804883
  PAW double counting   =     82550.60940443   -82154.04618927
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5276.04864165
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.22750673 eV

  energy without entropy =     -847.23910258  energy(sigma->0) =     -847.23137201


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




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



 eigenvalue-minimisations  :  2697
 total energy-change (2. order) :-0.9095802E-04  (-0.3242121E-05)
 number of electron     559.9999934 magnetization 
 augmentation part       41.6720624 magnetization 

 Broyden mixing:
  rms(total) = 0.68744E-03    rms(broyden)= 0.68627E-03
  rms(prec ) = 0.76416E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8139
  7.3292  3.5271  2.7943  2.4785  1.2516  1.2516  0.9802  0.9802  1.1232  1.1232
  0.9210  0.9210  0.9362  0.7955  0.7955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45962.59382442
  -Hartree energ DENC   =    -77888.93958982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75088463
  PAW double counting   =     82552.47159755   -82155.90809950
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5275.92498180
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.22759769 eV

  energy without entropy =     -847.23919354  energy(sigma->0) =     -847.23146297


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.3345950E-04  (-0.3273264E-06)
 number of electron     559.9999934 magnetization 
 augmentation part       41.6722123 magnetization 

 Broyden mixing:
  rms(total) = 0.58803E-03    rms(broyden)= 0.58799E-03
  rms(prec ) = 0.63805E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8176
  7.3934  3.7321  2.8034  2.4467  1.5936  1.2546  1.2546  1.0506  1.0506  0.8631
  0.9048  0.9048  0.9796  0.9796  0.9348  0.9348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45962.59382442
  -Hartree energ DENC   =    -77888.98452901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75055032
  PAW double counting   =     82551.77841064   -82155.21387256
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5275.88078181
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.22763115 eV

  energy without entropy =     -847.23922700  energy(sigma->0) =     -847.23149643


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.2083341E-04  (-0.2078447E-06)
 number of electron     559.9999934 magnetization 
 augmentation part       41.6722474 magnetization 

 Broyden mixing:
  rms(total) = 0.27117E-03    rms(broyden)= 0.27105E-03
  rms(prec ) = 0.30803E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9013
  7.8223  4.6810  2.9260  2.4968  2.2118  1.2448  1.2448  0.9836  0.9836  0.9694
  0.9694  1.0127  1.0127  1.0219  1.0219  0.8600  0.8600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45962.59382442
  -Hartree energ DENC   =    -77889.02733042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75113218
  PAW double counting   =     82554.02182349   -82157.45675751
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5275.83911099
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.22765198 eV

  energy without entropy =     -847.23924783  energy(sigma->0) =     -847.23151726


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.9216601E-05  (-0.1615737E-06)
 number of electron     559.9999934 magnetization 
 augmentation part       41.6722474 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45962.59382442
  -Hartree energ DENC   =    -77889.09333215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75181049
  PAW double counting   =     82554.50706371   -82157.94170993
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5275.77408458
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.22766120 eV

  energy without entropy =     -847.23925705  energy(sigma->0) =     -847.23152648


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




 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 -90.3104       2 -90.2978       3 -90.2494       4 -89.9466       5 -90.0557
       6 -90.2155       7 -90.4163       8 -90.1682       9 -90.2352      10 -90.2058
      11 -89.9173      12 -90.4413      13 -90.2021      14 -90.3687      15 -90.4585
      16 -90.2790      17 -91.1980      18 -89.9633      19 -90.4006      20 -90.1871
      21 -90.4757      22 -90.2397      23 -90.1659      24 -90.6539      25 -89.9405
      26 -90.5900      27 -90.1803      28 -91.1896      29 -90.7815      30 -90.7187
      31 -90.5090      32 -75.4318      33 -76.3278      34 -76.1475      35 -76.0008
      36 -76.4473      37 -76.1202      38 -76.1378      39 -75.9553      40 -76.0558
      41 -76.2312      42 -76.0631      43 -75.7000      44 -76.1952      45 -76.3129
      46 -76.1963      47 -76.7580      48 -75.4613      49 -75.9583      50 -76.0965
      51 -76.1973      52 -76.4112      53 -76.1895      54 -76.1554      55 -76.2271
      56 -76.0423      57 -76.3553      58 -76.0421      59 -76.3604      60 -76.1108
      61 -76.0626      62 -76.5023      63 -75.4641      64 -76.5197      65 -76.1299
      66 -76.9438      67 -76.5033      68 -76.4322      69 -76.1115      70 -76.6039
      71 -76.0657      72 -76.3693      73 -76.0509      74 -76.5527      75 -76.2729
      76 -76.8063      77 -76.2898      78 -76.4062      79 -75.4914      80 -76.1087
      81 -76.0824      82 -76.5193      83 -76.4839      84 -76.2452      85 -76.1557
      86 -76.9535      87 -76.0404      88 -76.5308      89 -76.0325      90 -76.4882
      91 -76.1744      92 -76.3047      93 -76.1847      94 -76.3059      95 -76.6328
      96 -76.6104      97 -76.2953      98 -76.4003      99 -76.0633     100 -76.4759
     101 -74.6865     102 -38.9195     103 -40.6563     104 -38.9549     105 -40.6039
     106 -38.9376     107 -40.7094     108 -38.9666     109 -40.6864     110 -40.4952
     111 -40.3155     112 -40.5647     113 -40.2881     114 -40.1736     115 -40.7140
     116 -38.5215     117 -38.6328
 
 
 
 E-fermi :  -1.1905     XC(G=0):  -6.1502     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4566      2.00000
      2     -21.8826      2.00000
      3     -21.8688      2.00000
      4     -21.7401      2.00000
      5     -21.6407      2.00000
      6     -21.6166      2.00000
      7     -21.5625      2.00000
      8     -21.4780      2.00000
      9     -21.4571      2.00000
     10     -21.4072      2.00000
     11     -21.3840      2.00000
     12     -21.3599      2.00000
     13     -21.3004      2.00000
     14     -21.2425      2.00000
     15     -21.1333      2.00000
     16     -21.1065      2.00000
     17     -21.0995      2.00000
     18     -21.0807      2.00000
     19     -21.0485      2.00000
     20     -21.0155      2.00000
     21     -20.9541      2.00000
     22     -20.8832      2.00000
     23     -20.8731      2.00000
     24     -20.7874      2.00000
     25     -20.7737      2.00000
     26     -20.7431      2.00000
     27     -20.6425      2.00000
     28     -20.5727      2.00000
     29     -20.5466      2.00000
     30     -20.5058      2.00000
     31     -20.4804      2.00000
     32     -20.4150      2.00000
     33     -20.3936      2.00000
     34     -20.3618      2.00000
     35     -20.3364      2.00000
     36     -20.3268      2.00000
     37     -20.3102      2.00000
     38     -20.2587      2.00000
     39     -20.1942      2.00000
     40     -20.1638      2.00000
     41     -20.1462      2.00000
     42     -20.1325      2.00000
     43     -20.1288      2.00000
     44     -20.0777      2.00000
     45     -20.0693      2.00000
     46     -20.0395      2.00000
     47     -20.0029      2.00000
     48     -19.9754      2.00000
     49     -19.9574      2.00000
     50     -19.9432      2.00000
     51     -19.9236      2.00000
     52     -19.8991      2.00000
     53     -19.8812      2.00000
     54     -19.8556      2.00000
     55     -19.8487      2.00000
     56     -19.8097      2.00000
     57     -19.8028      2.00000
     58     -19.7761      2.00000
     59     -19.7586      2.00000
     60     -19.7328      2.00000
     61     -19.7250      2.00000
     62     -19.6919      2.00000
     63     -19.6898      2.00000
     64     -19.6765      2.00000
     65     -19.6538      2.00000
     66     -19.6475      2.00000
     67     -19.5719      2.00000
     68     -19.5400      2.00000
     69     -19.4969      2.00000
     70     -19.3126      2.00000
     71     -11.7182      2.00000
     72     -11.2893      2.00000
     73     -11.1691      2.00000
     74     -10.9793      2.00000
     75     -10.9380      2.00000
     76     -10.9080      2.00000
     77     -10.8836      2.00000
     78     -10.7770      2.00000
     79     -10.7669      2.00000
     80     -10.7369      2.00000
     81     -10.4971      2.00000
     82     -10.1069      2.00000
     83     -10.0025      2.00000
     84      -9.9857      2.00000
     85      -9.9674      2.00000
     86      -9.9486      2.00000
     87      -9.9342      2.00000
     88      -9.8757      2.00000
     89      -9.8601      2.00000
     90      -9.7208      2.00000
     91      -9.6508      2.00000
     92      -9.5453      2.00000
     93      -9.1464      2.00000
     94      -9.0741      2.00000
     95      -8.9750      2.00000
     96      -8.9355      2.00000
     97      -8.8621      2.00000
     98      -8.8423      2.00000
     99      -8.8181      2.00000
    100      -8.7499      2.00000
    101      -8.7256      2.00000
    102      -8.6470      2.00000
    103      -8.5940      2.00000
    104      -8.5151      2.00000
    105      -8.4730      2.00000
    106      -8.3938      2.00000
    107      -8.3035      2.00000
    108      -8.2388      2.00000
    109      -8.1590      2.00000
    110      -8.1282      2.00000
    111      -8.1138      2.00000
    112      -8.0362      2.00000
    113      -8.0188      2.00000
    114      -7.9904      2.00000
    115      -7.9776      2.00000
    116      -7.9624      2.00000
    117      -7.9397      2.00000
    118      -7.9177      2.00000
    119      -7.8860      2.00000
    120      -7.8802      2.00000
    121      -7.8687      2.00000
    122      -7.8353      2.00000
    123      -7.8112      2.00000
    124      -7.7753      2.00000
    125      -7.7249      2.00000
    126      -7.6936      2.00000
    127      -7.6749      2.00000
    128      -7.6360      2.00000
    129      -7.5984      2.00000
    130      -7.5440      2.00000
    131      -7.5288      2.00000
    132      -7.4797      2.00000
    133      -7.4690      2.00000
    134      -7.4212      2.00000
    135      -7.4126      2.00000
    136      -7.3625      2.00000
    137      -7.2736      2.00000
    138      -7.2448      2.00000
    139      -7.1564      2.00000
    140      -7.0568      2.00000
    141      -6.9503      2.00000
    142      -6.6863      2.00000
    143      -6.2442      2.00000
    144      -6.0255      2.00000
    145      -5.9611      2.00000
    146      -5.8101      2.00000
    147      -5.7518      2.00000
    148      -5.7474      2.00000
    149      -5.6853      2.00000
    150      -5.6645      2.00000
    151      -5.6278      2.00000
    152      -5.6159      2.00000
    153      -5.5616      2.00000
    154      -5.5243      2.00000
    155      -5.5011      2.00000
    156      -5.4714      2.00000
    157      -5.4511      2.00000
    158      -5.4390      2.00000
    159      -5.3980      2.00000
    160      -5.3876      2.00000
    161      -5.3814      2.00000
    162      -5.3604      2.00000
    163      -5.3501      2.00000
    164      -5.3119      2.00000
    165      -5.2434      2.00000
    166      -5.2371      2.00000
    167      -5.2067      2.00000
    168      -5.1749      2.00000
    169      -5.1008      2.00000
    170      -5.0638      2.00000
    171      -5.0482      2.00000
    172      -5.0327      2.00000
    173      -5.0159      2.00000
    174      -4.9933      2.00000
    175      -4.9811      2.00000
    176      -4.9418      2.00000
    177      -4.9179      2.00000
    178      -4.8986      2.00000
    179      -4.8663      2.00000
    180      -4.8519      2.00000
    181      -4.8348      2.00000
    182      -4.8250      2.00000
    183      -4.8100      2.00000
    184      -4.7951      2.00000
    185      -4.7369      2.00000
    186      -4.7212      2.00000
    187      -4.7020      2.00000
    188      -4.6948      2.00000
    189      -4.6836      2.00000
    190      -4.6739      2.00000
    191      -4.6332      2.00000
    192      -4.6043      2.00000
    193      -4.5808      2.00000
    194      -4.5764      2.00000
    195      -4.5333      2.00000
    196      -4.5071      2.00000
    197      -4.4948      2.00000
    198      -4.4623      2.00000
    199      -4.4407      2.00000
    200      -4.4294      2.00000
    201      -4.3928      2.00000
    202      -4.3901      2.00000
    203      -4.3527      2.00000
    204      -4.3334      2.00000
    205      -4.3161      2.00000
    206      -4.2911      2.00000
    207      -4.2788      2.00000
    208      -4.2542      2.00000
    209      -4.2442      2.00000
    210      -4.2119      2.00000
    211      -4.1855      2.00000
    212      -4.1654      2.00000
    213      -4.1346      2.00000
    214      -4.1047      2.00000
    215      -4.0762      2.00000
    216      -4.0543      2.00000
    217      -4.0183      2.00000
    218      -3.9747      2.00000
    219      -3.9665      2.00000
    220      -3.9412      2.00000
    221      -3.9126      2.00000
    222      -3.9002      2.00000
    223      -3.8622      2.00000
    224      -3.8583      2.00000
    225      -3.8459      2.00000
    226      -3.8190      2.00000
    227      -3.8016      2.00000
    228      -3.7778      2.00000
    229      -3.7415      2.00000
    230      -3.7303      2.00000
    231      -3.7086      2.00000
    232      -3.6925      2.00000
    233      -3.6714      2.00000
    234      -3.6504      2.00000
    235      -3.6073      2.00000
    236      -3.6001      2.00000
    237      -3.5730      2.00000
    238      -3.5574      2.00000
    239      -3.5396      2.00000
    240      -3.4949      2.00000
    241      -3.4734      2.00000
    242      -3.4608      2.00000
    243      -3.4356      2.00000
    244      -3.4196      2.00000
    245      -3.3902      2.00000
    246      -3.3832      2.00000
    247      -3.3416      2.00000
    248      -3.3339      2.00000
    249      -3.3098      2.00000
    250      -3.2877      2.00000
    251      -3.2688      2.00000
    252      -3.2581      2.00000
    253      -3.2390      2.00000
    254      -3.2142      2.00000
    255      -3.1962      2.00000
    256      -3.1699      2.00000
    257      -3.1456      2.00000
    258      -3.1295      2.00000
    259      -3.0984      2.00000
    260      -3.0796      2.00000
    261      -3.0746      2.00000
    262      -3.0515      2.00000
    263      -3.0274      2.00000
    264      -3.0046      2.00000
    265      -2.9960      2.00000
    266      -2.9837      2.00000
    267      -2.9647      2.00000
    268      -2.9459      2.00000
    269      -2.8678      2.00000
    270      -2.8387      2.00000
    271      -2.8035      2.00000
    272      -2.7485      2.00000
    273      -2.7176      2.00000
    274      -2.6880      2.00000
    275      -2.6512      2.00000
    276      -2.5552      2.00000
    277      -2.4964      2.00000
    278      -2.4509      2.00000
    279      -2.4187      2.00000
    280      -1.3588      1.99990
    281       2.5518     -0.00000
    282       3.1397     -0.00000
    283       3.6269     -0.00000
    284       4.0193     -0.00000
    285       4.3782      0.00000
    286       4.4679      0.00000
    287       4.4979      0.00000
    288       4.5666      0.00000
    289       4.6170      0.00000
    290       4.8079      0.00000
    291       4.8394      0.00000
    292       5.1043      0.00000
    293       5.1614      0.00000
    294       5.1932      0.00000
    295       5.2411      0.00000
    296       5.2899      0.00000
    297       5.3682      0.00000
    298       5.3771      0.00000
    299       5.4495      0.00000
    300       5.4849      0.00000
    301       5.5895      0.00000
    302       5.6404      0.00000
    303       5.7110      0.00000
    304       5.7163      0.00000
    305       5.8519      0.00000
    306       5.9096      0.00000
    307       5.9946      0.00000
    308       6.0345      0.00000
    309       6.0885      0.00000
    310       6.1197      0.00000
    311       6.1905      0.00000
    312       6.2235      0.00000
    313       6.2528      0.00000
    314       6.2699      0.00000
    315       6.3393      0.00000
    316       6.3481      0.00000
    317       6.3638      0.00000
    318       6.4113      0.00000
    319       6.4532      0.00000
    320       6.5127      0.00000
    321       6.5482      0.00000
    322       6.5565      0.00000
    323       6.5815      0.00000
    324       6.5920      0.00000
    325       6.6335      0.00000
    326       6.6555      0.00000
    327       6.6649      0.00000
    328       6.7452      0.00000
    329       6.7664      0.00000
    330       6.8020      0.00000
    331       6.8286      0.00000
    332       6.8456      0.00000
    333       6.8573      0.00000
    334       6.8771      0.00000
    335       6.8812      0.00000
    336       6.9266      0.00000
    337       6.9926      0.00000
    338       6.9976      0.00000
    339       7.0345      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4394      2.00000
      2     -21.9573      2.00000
      3     -21.8023      2.00000
      4     -21.7042      2.00000
      5     -21.6914      2.00000
      6     -21.5945      2.00000
      7     -21.5489      2.00000
      8     -21.5091      2.00000
      9     -21.4288      2.00000
     10     -21.3818      2.00000
     11     -21.3533      2.00000
     12     -21.3138      2.00000
     13     -21.2943      2.00000
     14     -21.2862      2.00000
     15     -21.2566      2.00000
     16     -21.2346      2.00000
     17     -21.2027      2.00000
     18     -21.1742      2.00000
     19     -20.9867      2.00000
     20     -20.9640      2.00000
     21     -20.8536      2.00000
     22     -20.8235      2.00000
     23     -20.8179      2.00000
     24     -20.7786      2.00000
     25     -20.7071      2.00000
     26     -20.6764      2.00000
     27     -20.6457      2.00000
     28     -20.6006      2.00000
     29     -20.5847      2.00000
     30     -20.5421      2.00000
     31     -20.4704      2.00000
     32     -20.4317      2.00000
     33     -20.4165      2.00000
     34     -20.3600      2.00000
     35     -20.3136      2.00000
     36     -20.2915      2.00000
     37     -20.2385      2.00000
     38     -20.2314      2.00000
     39     -20.2061      2.00000
     40     -20.1968      2.00000
     41     -20.1621      2.00000
     42     -20.1274      2.00000
     43     -20.1060      2.00000
     44     -20.0758      2.00000
     45     -20.0320      2.00000
     46     -20.0188      2.00000
     47     -20.0103      2.00000
     48     -19.9847      2.00000
     49     -19.9703      2.00000
     50     -19.9644      2.00000
     51     -19.9258      2.00000
     52     -19.9148      2.00000
     53     -19.8816      2.00000
     54     -19.8702      2.00000
     55     -19.8481      2.00000
     56     -19.8178      2.00000
     57     -19.8092      2.00000
     58     -19.7690      2.00000
     59     -19.7555      2.00000
     60     -19.7438      2.00000
     61     -19.7312      2.00000
     62     -19.7240      2.00000
     63     -19.7200      2.00000
     64     -19.6914      2.00000
     65     -19.6642      2.00000
     66     -19.6428      2.00000
     67     -19.5629      2.00000
     68     -19.5387      2.00000
     69     -19.4968      2.00000
     70     -19.3127      2.00000
     71     -11.5057      2.00000
     72     -11.3830      2.00000
     73     -11.2094      2.00000
     74     -11.0731      2.00000
     75     -10.9890      2.00000
     76     -10.9075      2.00000
     77     -10.7001      2.00000
     78     -10.6517      2.00000
     79     -10.6000      2.00000
     80     -10.5787      2.00000
     81     -10.5667      2.00000
     82     -10.5098      2.00000
     83     -10.4257      2.00000
     84     -10.3467      2.00000
     85     -10.0247      2.00000
     86      -9.9581      2.00000
     87      -9.8724      2.00000
     88      -9.7774      2.00000
     89      -9.6562      2.00000
     90      -9.3326      2.00000
     91      -9.2671      2.00000
     92      -9.2167      2.00000
     93      -9.1843      2.00000
     94      -9.1607      2.00000
     95      -9.1428      2.00000
     96      -9.1124      2.00000
     97      -9.0740      2.00000
     98      -8.9456      2.00000
     99      -8.8422      2.00000
    100      -8.7781      2.00000
    101      -8.7344      2.00000
    102      -8.6704      2.00000
    103      -8.6007      2.00000
    104      -8.5403      2.00000
    105      -8.4715      2.00000
    106      -8.3553      2.00000
    107      -8.2478      2.00000
    108      -8.2431      2.00000
    109      -8.1486      2.00000
    110      -8.1014      2.00000
    111      -8.0830      2.00000
    112      -8.0290      2.00000
    113      -8.0264      2.00000
    114      -8.0141      2.00000
    115      -7.9874      2.00000
    116      -7.9546      2.00000
    117      -7.9157      2.00000
    118      -7.9068      2.00000
    119      -7.8716      2.00000
    120      -7.8594      2.00000
    121      -7.8269      2.00000
    122      -7.8034      2.00000
    123      -7.7738      2.00000
    124      -7.7409      2.00000
    125      -7.7250      2.00000
    126      -7.7135      2.00000
    127      -7.6942      2.00000
    128      -7.6580      2.00000
    129      -7.6376      2.00000
    130      -7.5666      2.00000
    131      -7.5591      2.00000
    132      -7.5030      2.00000
    133      -7.4558      2.00000
    134      -7.4289      2.00000
    135      -7.4185      2.00000
    136      -7.4063      2.00000
    137      -7.3293      2.00000
    138      -7.2023      2.00000
    139      -7.1388      2.00000
    140      -7.0566      2.00000
    141      -6.9377      2.00000
    142      -6.7244      2.00000
    143      -6.1713      2.00000
    144      -6.0419      2.00000
    145      -5.9421      2.00000
    146      -5.8381      2.00000
    147      -5.7681      2.00000
    148      -5.7225      2.00000
    149      -5.6968      2.00000
    150      -5.6815      2.00000
    151      -5.6527      2.00000
    152      -5.6180      2.00000
    153      -5.5589      2.00000
    154      -5.5395      2.00000
    155      -5.5087      2.00000
    156      -5.4708      2.00000
    157      -5.4394      2.00000
    158      -5.3818      2.00000
    159      -5.3538      2.00000
    160      -5.3458      2.00000
    161      -5.3269      2.00000
    162      -5.3212      2.00000
    163      -5.2901      2.00000
    164      -5.2472      2.00000
    165      -5.2428      2.00000
    166      -5.2065      2.00000
    167      -5.1875      2.00000
    168      -5.1741      2.00000
    169      -5.1330      2.00000
    170      -5.1196      2.00000
    171      -5.1174      2.00000
    172      -5.0675      2.00000
    173      -5.0594      2.00000
    174      -5.0365      2.00000
    175      -5.0066      2.00000
    176      -4.9914      2.00000
    177      -4.9777      2.00000
    178      -4.9519      2.00000
    179      -4.9184      2.00000
    180      -4.8730      2.00000
    181      -4.8478      2.00000
    182      -4.8374      2.00000
    183      -4.8124      2.00000
    184      -4.7649      2.00000
    185      -4.7535      2.00000
    186      -4.7344      2.00000
    187      -4.6832      2.00000
    188      -4.6764      2.00000
    189      -4.6460      2.00000
    190      -4.6218      2.00000
    191      -4.5982      2.00000
    192      -4.5781      2.00000
    193      -4.5353      2.00000
    194      -4.5184      2.00000
    195      -4.5080      2.00000
    196      -4.4909      2.00000
    197      -4.4730      2.00000
    198      -4.4645      2.00000
    199      -4.4412      2.00000
    200      -4.4269      2.00000
    201      -4.3890      2.00000
    202      -4.3650      2.00000
    203      -4.3568      2.00000
    204      -4.3361      2.00000
    205      -4.3017      2.00000
    206      -4.2866      2.00000
    207      -4.2604      2.00000
    208      -4.2300      2.00000
    209      -4.2246      2.00000
    210      -4.2135      2.00000
    211      -4.1627      2.00000
    212      -4.1506      2.00000
    213      -4.1260      2.00000
    214      -4.1105      2.00000
    215      -4.0839      2.00000
    216      -4.0692      2.00000
    217      -4.0612      2.00000
    218      -4.0535      2.00000
    219      -3.9717      2.00000
    220      -3.9493      2.00000
    221      -3.9100      2.00000
    222      -3.8726      2.00000
    223      -3.8609      2.00000
    224      -3.8546      2.00000
    225      -3.8398      2.00000
    226      -3.8228      2.00000
    227      -3.8148      2.00000
    228      -3.8089      2.00000
    229      -3.7834      2.00000
    230      -3.7361      2.00000
    231      -3.7289      2.00000
    232      -3.7136      2.00000
    233      -3.6735      2.00000
    234      -3.6698      2.00000
    235      -3.6494      2.00000
    236      -3.6214      2.00000
    237      -3.5993      2.00000
    238      -3.5649      2.00000
    239      -3.5382      2.00000
    240      -3.5272      2.00000
    241      -3.4897      2.00000
    242      -3.4525      2.00000
    243      -3.4332      2.00000
    244      -3.3866      2.00000
    245      -3.3680      2.00000
    246      -3.3452      2.00000
    247      -3.3351      2.00000
    248      -3.3264      2.00000
    249      -3.2935      2.00000
    250      -3.2854      2.00000
    251      -3.2707      2.00000
    252      -3.2605      2.00000
    253      -3.2401      2.00000
    254      -3.2057      2.00000
    255      -3.1707      2.00000
    256      -3.1647      2.00000
    257      -3.1317      2.00000
    258      -3.1099      2.00000
    259      -3.0896      2.00000
    260      -3.0775      2.00000
    261      -3.0678      2.00000
    262      -3.0563      2.00000
    263      -3.0378      2.00000
    264      -3.0092      2.00000
    265      -2.9881      2.00000
    266      -2.9775      2.00000
    267      -2.9509      2.00000
    268      -2.9237      2.00000
    269      -2.8770      2.00000
    270      -2.8734      2.00000
    271      -2.8027      2.00000
    272      -2.7887      2.00000
    273      -2.7302      2.00000
    274      -2.6508      2.00000
    275      -2.6268      2.00000
    276      -2.5784      2.00000
    277      -2.5093      2.00000
    278      -2.4601      2.00000
    279      -2.4567      2.00000
    280      -1.3587      1.99953
    281       2.8410     -0.00000
    282       3.5667     -0.00000
    283       3.6644     -0.00000
    284       3.7300     -0.00000
    285       3.9760     -0.00000
    286       4.1821      0.00000
    287       4.3338      0.00000
    288       4.7484      0.00000
    289       4.7627      0.00000
    290       4.7762      0.00000
    291       4.8321      0.00000
    292       4.8646      0.00000
    293       4.9185      0.00000
    294       5.0917      0.00000
    295       5.1599      0.00000
    296       5.3205      0.00000
    297       5.3781      0.00000
    298       5.4505      0.00000
    299       5.5523      0.00000
    300       5.6303      0.00000
    301       5.6721      0.00000
    302       5.7308      0.00000
    303       5.7713      0.00000
    304       5.7868      0.00000
    305       5.8147      0.00000
    306       5.8908      0.00000
    307       5.9873      0.00000
    308       6.0664      0.00000
    309       6.1010      0.00000
    310       6.1347      0.00000
    311       6.1590      0.00000
    312       6.1852      0.00000
    313       6.2571      0.00000
    314       6.2965      0.00000
    315       6.3043      0.00000
    316       6.3715      0.00000
    317       6.4102      0.00000
    318       6.4405      0.00000
    319       6.5068      0.00000
    320       6.5333      0.00000
    321       6.5537      0.00000
    322       6.5918      0.00000
    323       6.6218      0.00000
    324       6.6571      0.00000
    325       6.6678      0.00000
    326       6.7144      0.00000
    327       6.7437      0.00000
    328       6.7630      0.00000
    329       6.7913      0.00000
    330       6.8170      0.00000
    331       6.8296      0.00000
    332       6.8566      0.00000
    333       6.8675      0.00000
    334       6.9080      0.00000
    335       6.9339      0.00000
    336       6.9534      0.00000
    337       6.9738      0.00000
    338       7.0022      0.00000
    339       7.0417      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4451      2.00000
      2     -21.8861      2.00000
      3     -21.8379      2.00000
      4     -21.7513      2.00000
      5     -21.7102      2.00000
      6     -21.5681      2.00000
      7     -21.5467      2.00000
      8     -21.4914      2.00000
      9     -21.4556      2.00000
     10     -21.3601      2.00000
     11     -21.3591      2.00000
     12     -21.3374      2.00000
     13     -21.2968      2.00000
     14     -21.2851      2.00000
     15     -21.2516      2.00000
     16     -21.2257      2.00000
     17     -21.1996      2.00000
     18     -21.1090      2.00000
     19     -21.0001      2.00000
     20     -20.9748      2.00000
     21     -20.8935      2.00000
     22     -20.8685      2.00000
     23     -20.7930      2.00000
     24     -20.7689      2.00000
     25     -20.7307      2.00000
     26     -20.6850      2.00000
     27     -20.6355      2.00000
     28     -20.5880      2.00000
     29     -20.5695      2.00000
     30     -20.5331      2.00000
     31     -20.4894      2.00000
     32     -20.4630      2.00000
     33     -20.4030      2.00000
     34     -20.3593      2.00000
     35     -20.3179      2.00000
     36     -20.2671      2.00000
     37     -20.2385      2.00000
     38     -20.2306      2.00000
     39     -20.2211      2.00000
     40     -20.2069      2.00000
     41     -20.1735      2.00000
     42     -20.1264      2.00000
     43     -20.0918      2.00000
     44     -20.0464      2.00000
     45     -20.0347      2.00000
     46     -20.0255      2.00000
     47     -20.0002      2.00000
     48     -19.9719      2.00000
     49     -19.9415      2.00000
     50     -19.9379      2.00000
     51     -19.9052      2.00000
     52     -19.8950      2.00000
     53     -19.8837      2.00000
     54     -19.8653      2.00000
     55     -19.8456      2.00000
     56     -19.8404      2.00000
     57     -19.8228      2.00000
     58     -19.7849      2.00000
     59     -19.7702      2.00000
     60     -19.7650      2.00000
     61     -19.7562      2.00000
     62     -19.7400      2.00000
     63     -19.6827      2.00000
     64     -19.6593      2.00000
     65     -19.6453      2.00000
     66     -19.6227      2.00000
     67     -19.6133      2.00000
     68     -19.5842      2.00000
     69     -19.4858      2.00000
     70     -19.3128      2.00000
     71     -11.5384      2.00000
     72     -11.4345      2.00000
     73     -11.2144      2.00000
     74     -11.0486      2.00000
     75     -10.8861      2.00000
     76     -10.8665      2.00000
     77     -10.7485      2.00000
     78     -10.6630      2.00000
     79     -10.5961      2.00000
     80     -10.5213      2.00000
     81     -10.5144      2.00000
     82     -10.4999      2.00000
     83     -10.4683      2.00000
     84     -10.4502      2.00000
     85      -9.9972      2.00000
     86      -9.9420      2.00000
     87      -9.9121      2.00000
     88      -9.8615      2.00000
     89      -9.4216      2.00000
     90      -9.3471      2.00000
     91      -9.3266      2.00000
     92      -9.2636      2.00000
     93      -9.2103      2.00000
     94      -9.1797      2.00000
     95      -9.1245      2.00000
     96      -9.1051      2.00000
     97      -9.0874      2.00000
     98      -8.9271      2.00000
     99      -8.8654      2.00000
    100      -8.7261      2.00000
    101      -8.6192      2.00000
    102      -8.5590      2.00000
    103      -8.4772      2.00000
    104      -8.4591      2.00000
    105      -8.4230      2.00000
    106      -8.3930      2.00000
    107      -8.3709      2.00000
    108      -8.3601      2.00000
    109      -8.3057      2.00000
    110      -8.2093      2.00000
    111      -8.1723      2.00000
    112      -8.1267      2.00000
    113      -8.0708      2.00000
    114      -8.0183      2.00000
    115      -7.9694      2.00000
    116      -7.9403      2.00000
    117      -7.9188      2.00000
    118      -7.8748      2.00000
    119      -7.8511      2.00000
    120      -7.8365      2.00000
    121      -7.8184      2.00000
    122      -7.7927      2.00000
    123      -7.7653      2.00000
    124      -7.7441      2.00000
    125      -7.7217      2.00000
    126      -7.7153      2.00000
    127      -7.6746      2.00000
    128      -7.6423      2.00000
    129      -7.6067      2.00000
    130      -7.5997      2.00000
    131      -7.5820      2.00000
    132      -7.5142      2.00000
    133      -7.4917      2.00000
    134      -7.4135      2.00000
    135      -7.3810      2.00000
    136      -7.3596      2.00000
    137      -7.3477      2.00000
    138      -7.2464      2.00000
    139      -7.1527      2.00000
    140      -7.0560      2.00000
    141      -6.9624      2.00000
    142      -6.6793      2.00000
    143      -6.1980      2.00000
    144      -6.0391      2.00000
    145      -5.9628      2.00000
    146      -5.8797      2.00000
    147      -5.7639      2.00000
    148      -5.6776      2.00000
    149      -5.6423      2.00000
    150      -5.5987      2.00000
    151      -5.5901      2.00000
    152      -5.5704      2.00000
    153      -5.5475      2.00000
    154      -5.5337      2.00000
    155      -5.5008      2.00000
    156      -5.4751      2.00000
    157      -5.4509      2.00000
    158      -5.4138      2.00000
    159      -5.4006      2.00000
    160      -5.3846      2.00000
    161      -5.3489      2.00000
    162      -5.3201      2.00000
    163      -5.2997      2.00000
    164      -5.2475      2.00000
    165      -5.2078      2.00000
    166      -5.1802      2.00000
    167      -5.1703      2.00000
    168      -5.1485      2.00000
    169      -5.1346      2.00000
    170      -5.1035      2.00000
    171      -5.0761      2.00000
    172      -5.0610      2.00000
    173      -5.0365      2.00000
    174      -5.0159      2.00000
    175      -4.9967      2.00000
    176      -4.9610      2.00000
    177      -4.9375      2.00000
    178      -4.9250      2.00000
    179      -4.9016      2.00000
    180      -4.8577      2.00000
    181      -4.8409      2.00000
    182      -4.8092      2.00000
    183      -4.7981      2.00000
    184      -4.7783      2.00000
    185      -4.7596      2.00000
    186      -4.7429      2.00000
    187      -4.7230      2.00000
    188      -4.7080      2.00000
    189      -4.6849      2.00000
    190      -4.6737      2.00000
    191      -4.6357      2.00000
    192      -4.6347      2.00000
    193      -4.5930      2.00000
    194      -4.5714      2.00000
    195      -4.5474      2.00000
    196      -4.5148      2.00000
    197      -4.4898      2.00000
    198      -4.4689      2.00000
    199      -4.4467      2.00000
    200      -4.4095      2.00000
    201      -4.3751      2.00000
    202      -4.3557      2.00000
    203      -4.3372      2.00000
    204      -4.3204      2.00000
    205      -4.2877      2.00000
    206      -4.2596      2.00000
    207      -4.2364      2.00000
    208      -4.2078      2.00000
    209      -4.1956      2.00000
    210      -4.1591      2.00000
    211      -4.1512      2.00000
    212      -4.1285      2.00000
    213      -4.1216      2.00000
    214      -4.0944      2.00000
    215      -4.0662      2.00000
    216      -4.0563      2.00000
    217      -4.0366      2.00000
    218      -4.0091      2.00000
    219      -3.9956      2.00000
    220      -3.9848      2.00000
    221      -3.9754      2.00000
    222      -3.9305      2.00000
    223      -3.9266      2.00000
    224      -3.9209      2.00000
    225      -3.8816      2.00000
    226      -3.8499      2.00000
    227      -3.8314      2.00000
    228      -3.7916      2.00000
    229      -3.7477      2.00000
    230      -3.7240      2.00000
    231      -3.6956      2.00000
    232      -3.6893      2.00000
    233      -3.6849      2.00000
    234      -3.6601      2.00000
    235      -3.6247      2.00000
    236      -3.5960      2.00000
    237      -3.5923      2.00000
    238      -3.5771      2.00000
    239      -3.5081      2.00000
    240      -3.4788      2.00000
    241      -3.4604      2.00000
    242      -3.4427      2.00000
    243      -3.4202      2.00000
    244      -3.4081      2.00000
    245      -3.4020      2.00000
    246      -3.3379      2.00000
    247      -3.3266      2.00000
    248      -3.3180      2.00000
    249      -3.2988      2.00000
    250      -3.2693      2.00000
    251      -3.2596      2.00000
    252      -3.2588      2.00000
    253      -3.2369      2.00000
    254      -3.2085      2.00000
    255      -3.1946      2.00000
    256      -3.1726      2.00000
    257      -3.1681      2.00000
    258      -3.1326      2.00000
    259      -3.1247      2.00000
    260      -3.1004      2.00000
    261      -3.0947      2.00000
    262      -3.0679      2.00000
    263      -3.0369      2.00000
    264      -2.9919      2.00000
    265      -2.9769      2.00000
    266      -2.9492      2.00000
    267      -2.9471      2.00000
    268      -2.9156      2.00000
    269      -2.8961      2.00000
    270      -2.8733      2.00000
    271      -2.8597      2.00000
    272      -2.7729      2.00000
    273      -2.7107      2.00000
    274      -2.6694      2.00000
    275      -2.6173      2.00000
    276      -2.6068      2.00000
    277      -2.4811      2.00000
    278      -2.4746      2.00000
    279      -2.4401      2.00000
    280      -1.3591      2.00061
    281       3.0278     -0.00000
    282       3.3008     -0.00000
    283       3.6278     -0.00000
    284       3.6765     -0.00000
    285       4.0802     -0.00000
    286       4.1035     -0.00000
    287       4.4282      0.00000
    288       4.6498      0.00000
    289       4.7644      0.00000
    290       4.7805      0.00000
    291       4.8091      0.00000
    292       4.8331      0.00000
    293       5.0598      0.00000
    294       5.1410      0.00000
    295       5.2459      0.00000
    296       5.3055      0.00000
    297       5.3794      0.00000
    298       5.4838      0.00000
    299       5.5336      0.00000
    300       5.5903      0.00000
    301       5.6547      0.00000
    302       5.6668      0.00000
    303       5.7472      0.00000
    304       5.7983      0.00000
    305       5.8819      0.00000
    306       5.8994      0.00000
    307       5.9340      0.00000
    308       6.0019      0.00000
    309       6.0303      0.00000
    310       6.1060      0.00000
    311       6.1913      0.00000
    312       6.2567      0.00000
    313       6.2862      0.00000
    314       6.3177      0.00000
    315       6.3882      0.00000
    316       6.3980      0.00000
    317       6.4187      0.00000
    318       6.4601      0.00000
    319       6.4672      0.00000
    320       6.4871      0.00000
    321       6.5282      0.00000
    322       6.5344      0.00000
    323       6.6143      0.00000
    324       6.6380      0.00000
    325       6.6566      0.00000
    326       6.6707      0.00000
    327       6.7303      0.00000
    328       6.7607      0.00000
    329       6.7803      0.00000
    330       6.7969      0.00000
    331       6.8060      0.00000
    332       6.8364      0.00000
    333       6.8495      0.00000
    334       6.9379      0.00000
    335       6.9423      0.00000
    336       6.9838      0.00000
    337       6.9950      0.00000
    338       7.0258      0.00000
    339       7.0534      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4291      2.00000
      2     -21.9288      2.00000
      3     -21.7970      2.00000
      4     -21.7255      2.00000
      5     -21.6651      2.00000
      6     -21.6386      2.00000
      7     -21.5564      2.00000
      8     -21.4972      2.00000
      9     -21.4718      2.00000
     10     -21.4386      2.00000
     11     -21.3841      2.00000
     12     -21.3606      2.00000
     13     -21.3003      2.00000
     14     -21.2819      2.00000
     15     -21.2163      2.00000
     16     -21.1725      2.00000
     17     -21.1384      2.00000
     18     -21.0966      2.00000
     19     -21.0615      2.00000
     20     -20.9635      2.00000
     21     -20.9413      2.00000
     22     -20.9041      2.00000
     23     -20.8099      2.00000
     24     -20.7764      2.00000
     25     -20.7131      2.00000
     26     -20.6638      2.00000
     27     -20.6343      2.00000
     28     -20.5645      2.00000
     29     -20.5152      2.00000
     30     -20.4879      2.00000
     31     -20.4505      2.00000
     32     -20.4192      2.00000
     33     -20.3984      2.00000
     34     -20.3782      2.00000
     35     -20.3525      2.00000
     36     -20.3151      2.00000
     37     -20.2376      2.00000
     38     -20.2012      2.00000
     39     -20.1676      2.00000
     40     -20.1262      2.00000
     41     -20.1086      2.00000
     42     -20.1049      2.00000
     43     -20.0892      2.00000
     44     -20.0678      2.00000
     45     -20.0569      2.00000
     46     -20.0541      2.00000
     47     -20.0217      2.00000
     48     -19.9977      2.00000
     49     -19.9759      2.00000
     50     -19.9469      2.00000
     51     -19.9332      2.00000
     52     -19.9145      2.00000
     53     -19.8822      2.00000
     54     -19.8689      2.00000
     55     -19.8492      2.00000
     56     -19.8353      2.00000
     57     -19.8247      2.00000
     58     -19.7897      2.00000
     59     -19.7695      2.00000
     60     -19.7563      2.00000
     61     -19.7460      2.00000
     62     -19.7382      2.00000
     63     -19.7337      2.00000
     64     -19.7170      2.00000
     65     -19.6328      2.00000
     66     -19.6134      2.00000
     67     -19.6072      2.00000
     68     -19.5819      2.00000
     69     -19.4851      2.00000
     70     -19.3127      2.00000
     71     -11.3891      2.00000
     72     -11.2147      2.00000
     73     -11.1555      2.00000
     74     -11.0948      2.00000
     75     -11.0638      2.00000
     76     -10.8896      2.00000
     77     -10.8387      2.00000
     78     -10.8208      2.00000
     79     -10.7556      2.00000
     80     -10.6994      2.00000
     81     -10.4988      2.00000
     82     -10.4246      2.00000
     83     -10.3222      2.00000
     84     -10.2924      2.00000
     85     -10.0227      2.00000
     86      -9.9764      2.00000
     87      -9.8497      2.00000
     88      -9.7206      2.00000
     89      -9.5451      2.00000
     90      -9.4595      2.00000
     91      -9.4393      2.00000
     92      -9.2711      2.00000
     93      -9.2329      2.00000
     94      -9.1260      2.00000
     95      -9.0797      2.00000
     96      -8.9902      2.00000
     97      -8.9263      2.00000
     98      -8.8478      2.00000
     99      -8.7890      2.00000
    100      -8.7590      2.00000
    101      -8.7092      2.00000
    102      -8.6946      2.00000
    103      -8.6007      2.00000
    104      -8.4689      2.00000
    105      -8.4436      2.00000
    106      -8.4211      2.00000
    107      -8.3491      2.00000
    108      -8.3225      2.00000
    109      -8.3151      2.00000
    110      -8.2212      2.00000
    111      -8.1636      2.00000
    112      -8.0578      2.00000
    113      -7.9855      2.00000
    114      -7.9830      2.00000
    115      -7.9603      2.00000
    116      -7.9342      2.00000
    117      -7.9151      2.00000
    118      -7.9031      2.00000
    119      -7.8721      2.00000
    120      -7.8457      2.00000
    121      -7.8143      2.00000
    122      -7.8040      2.00000
    123      -7.7744      2.00000
    124      -7.7602      2.00000
    125      -7.7241      2.00000
    126      -7.6901      2.00000
    127      -7.6787      2.00000
    128      -7.6449      2.00000
    129      -7.6350      2.00000
    130      -7.6064      2.00000
    131      -7.5861      2.00000
    132      -7.5068      2.00000
    133      -7.5012      2.00000
    134      -7.4452      2.00000
    135      -7.3910      2.00000
    136      -7.3820      2.00000
    137      -7.3757      2.00000
    138      -7.1725      2.00000
    139      -7.1650      2.00000
    140      -7.0557      2.00000
    141      -6.9563      2.00000
    142      -6.7235      2.00000
    143      -6.1206      2.00000
    144      -6.0380      2.00000
    145      -5.9337      2.00000
    146      -5.8472      2.00000
    147      -5.7578      2.00000
    148      -5.7376      2.00000
    149      -5.6675      2.00000
    150      -5.6156      2.00000
    151      -5.5986      2.00000
    152      -5.5595      2.00000
    153      -5.5467      2.00000
    154      -5.5099      2.00000
    155      -5.5069      2.00000
    156      -5.4969      2.00000
    157      -5.4366      2.00000
    158      -5.4068      2.00000
    159      -5.3730      2.00000
    160      -5.3349      2.00000
    161      -5.3075      2.00000
    162      -5.3048      2.00000
    163      -5.2815      2.00000
    164      -5.2524      2.00000
    165      -5.2333      2.00000
    166      -5.2239      2.00000
    167      -5.1979      2.00000
    168      -5.1686      2.00000
    169      -5.1568      2.00000
    170      -5.1282      2.00000
    171      -5.1106      2.00000
    172      -5.0852      2.00000
    173      -5.0472      2.00000
    174      -5.0096      2.00000
    175      -4.9922      2.00000
    176      -4.9337      2.00000
    177      -4.9183      2.00000
    178      -4.9053      2.00000
    179      -4.8795      2.00000
    180      -4.8551      2.00000
    181      -4.8379      2.00000
    182      -4.8256      2.00000
    183      -4.8116      2.00000
    184      -4.8033      2.00000
    185      -4.7640      2.00000
    186      -4.7550      2.00000
    187      -4.7372      2.00000
    188      -4.7177      2.00000
    189      -4.6793      2.00000
    190      -4.6620      2.00000
    191      -4.6477      2.00000
    192      -4.6206      2.00000
    193      -4.5738      2.00000
    194      -4.5568      2.00000
    195      -4.5303      2.00000
    196      -4.4746      2.00000
    197      -4.4505      2.00000
    198      -4.4400      2.00000
    199      -4.4121      2.00000
    200      -4.3960      2.00000
    201      -4.3674      2.00000
    202      -4.3384      2.00000
    203      -4.3344      2.00000
    204      -4.2982      2.00000
    205      -4.2675      2.00000
    206      -4.2553      2.00000
    207      -4.2264      2.00000
    208      -4.2076      2.00000
    209      -4.1894      2.00000
    210      -4.1860      2.00000
    211      -4.1816      2.00000
    212      -4.1516      2.00000
    213      -4.1436      2.00000
    214      -4.1342      2.00000
    215      -4.1054      2.00000
    216      -4.0502      2.00000
    217      -4.0317      2.00000
    218      -4.0066      2.00000
    219      -3.9725      2.00000
    220      -3.9566      2.00000
    221      -3.9419      2.00000
    222      -3.9287      2.00000
    223      -3.8971      2.00000
    224      -3.8929      2.00000
    225      -3.8682      2.00000
    226      -3.8565      2.00000
    227      -3.8180      2.00000
    228      -3.8115      2.00000
    229      -3.7798      2.00000
    230      -3.7725      2.00000
    231      -3.7266      2.00000
    232      -3.7176      2.00000
    233      -3.7038      2.00000
    234      -3.6780      2.00000
    235      -3.6682      2.00000
    236      -3.6321      2.00000
    237      -3.5973      2.00000
    238      -3.5633      2.00000
    239      -3.5537      2.00000
    240      -3.5266      2.00000
    241      -3.5014      2.00000
    242      -3.4755      2.00000
    243      -3.4140      2.00000
    244      -3.3932      2.00000
    245      -3.3797      2.00000
    246      -3.3339      2.00000
    247      -3.3215      2.00000
    248      -3.3035      2.00000
    249      -3.2808      2.00000
    250      -3.2665      2.00000
    251      -3.2361      2.00000
    252      -3.2234      2.00000
    253      -3.2091      2.00000
    254      -3.1844      2.00000
    255      -3.1828      2.00000
    256      -3.1643      2.00000
    257      -3.1413      2.00000
    258      -3.1245      2.00000
    259      -3.1112      2.00000
    260      -3.0985      2.00000
    261      -3.0656      2.00000
    262      -3.0571      2.00000
    263      -3.0333      2.00000
    264      -2.9895      2.00000
    265      -2.9851      2.00000
    266      -2.9603      2.00000
    267      -2.9341      2.00000
    268      -2.9265      2.00000
    269      -2.8910      2.00000
    270      -2.8776      2.00000
    271      -2.8711      2.00000
    272      -2.8053      2.00000
    273      -2.7252      2.00000
    274      -2.7142      2.00000
    275      -2.5689      2.00000
    276      -2.5513      2.00000
    277      -2.5305      2.00000
    278      -2.4953      2.00000
    279      -2.4843      2.00000
    280      -1.3588      1.99996
    281       3.2475     -0.00000
    282       3.5518     -0.00000
    283       4.0074     -0.00000
    284       4.0551     -0.00000
    285       4.0909     -0.00000
    286       4.1115     -0.00000
    287       4.1341      0.00000
    288       4.2050      0.00000
    289       4.4223      0.00000
    290       4.4784      0.00000
    291       4.6593      0.00000
    292       4.6814      0.00000
    293       4.8267      0.00000
    294       4.9905      0.00000
    295       5.1031      0.00000
    296       5.2145      0.00000
    297       5.3095      0.00000
    298       5.3766      0.00000
    299       5.4756      0.00000
    300       5.6200      0.00000
    301       5.6496      0.00000
    302       5.6666      0.00000
    303       5.7369      0.00000
    304       5.8385      0.00000
    305       5.9814      0.00000
    306       6.0069      0.00000
    307       6.1197      0.00000
    308       6.1351      0.00000
    309       6.2059      0.00000
    310       6.2624      0.00000
    311       6.2829      0.00000
    312       6.3203      0.00000
    313       6.3388      0.00000
    314       6.3706      0.00000
    315       6.3982      0.00000
    316       6.4700      0.00000
    317       6.4827      0.00000
    318       6.5164      0.00000
    319       6.5417      0.00000
    320       6.5596      0.00000
    321       6.5795      0.00000
    322       6.6312      0.00000
    323       6.6852      0.00000
    324       6.7119      0.00000
    325       6.7217      0.00000
    326       6.7562      0.00000
    327       6.7588      0.00000
    328       6.7857      0.00000
    329       6.8100      0.00000
    330       6.8650      0.00000
    331       6.8882      0.00000
    332       6.8972      0.00000
    333       6.9151      0.00000
    334       6.9368      0.00000
    335       6.9541      0.00000
    336       6.9838      0.00000
    337       6.9980      0.00000
    338       7.0015      0.00000
    339       7.0820      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
 19.210  26.807  -0.002  -0.000  -0.001  -0.004  -0.001  -0.002
 26.807  37.413  -0.003  -0.000  -0.002  -0.005  -0.001  -0.003
 -0.002  -0.003   4.283  -0.000   0.000   7.988  -0.000   0.000
 -0.000  -0.000  -0.000   4.283  -0.000  -0.000   7.988  -0.000
 -0.001  -0.002   0.000  -0.000   4.283   0.000  -0.000   7.988
 -0.004  -0.005   7.988  -0.000   0.000  14.908  -0.001   0.000
 -0.001  -0.001  -0.000   7.988  -0.000  -0.001  14.908  -0.001
 -0.002  -0.003   0.000  -0.000   7.988   0.000  -0.001  14.908
 total augmentation occupancy for first ion, spin component:           1
 13.355  -7.077   0.199   0.018   0.073  -0.082  -0.008  -0.032
 -7.077   3.881  -0.117  -0.012  -0.040   0.047   0.005   0.019
  0.199  -0.117   5.977   0.057  -0.119  -1.968  -0.014   0.046
  0.018  -0.012   0.057   6.440   0.023  -0.014  -2.147  -0.010
  0.073  -0.040  -0.119   0.023   5.974   0.046  -0.010  -1.964
 -0.082   0.047  -1.968  -0.014   0.046   0.667   0.004  -0.017
 -0.008   0.005  -0.014  -2.147  -0.010   0.004   0.736   0.003
 -0.032   0.019   0.046  -0.010  -1.964  -0.017   0.003   0.665


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57637.98937 57568.52439-69244.10854   -99.20509   444.09176  -170.17718
  Hartree 67573.74695 67270.21571-56954.75072    -6.17420   467.55648  -112.03341
  E(xc)   -2610.93158 -2609.43551 -2611.03095     0.54168    -0.15268    -0.34485
  Local  ************************118296.71201   107.56942  -930.66977   253.01374
  n-local  -799.84176  -795.10010  -780.61068   -10.95669    -3.99693    -0.22104
  augment   335.32862   332.12844   329.58347     1.12377     1.55761     1.87501
  Kinetic 10531.34769 10479.00019 10439.20141    15.02421    23.37525    26.68847
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -18.0370570    -24.7267581    -41.4068088      7.9230970      1.7617225     -1.1992675
  in kB      -12.9910395    -17.8092407    -29.8229077      5.7065443      1.2688659     -0.8637624
  external PRESSURE =     -20.2077293 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
 -----------------------------------------------------------------------------------------------
   0.491E+01 0.112E+02 0.735E+02   -.443E+01 -.104E+02 -.734E+02   -.457E+00 -.760E+00 -.318E-01   -.236E-04 -.117E-03 -.250E-03
   0.233E+01 0.784E+01 0.231E+03   -.249E+01 -.763E+01 -.231E+03   0.763E-01 -.258E+00 -.307E+00   -.173E-04 -.528E-04 0.170E-03
   0.448E+02 0.564E+02 -.459E+03   -.448E+02 -.575E+02 0.459E+03   -.240E-01 0.107E+01 0.301E+00   0.112E-04 -.308E-03 0.404E-03
   0.248E+01 -.905E+01 0.508E+03   -.280E+01 0.117E+02 -.509E+03   0.320E+00 -.270E+01 0.146E+01   0.106E-03 -.615E-04 0.190E-03
   0.186E+02 0.247E+00 -.773E+02   -.158E+02 0.118E+01 0.779E+02   -.292E+01 -.890E+00 -.116E+01   -.103E-03 -.801E-04 -.493E-03
   0.814E+01 0.289E+00 0.375E+03   -.796E+01 -.104E+00 -.375E+03   -.188E+00 -.171E+00 0.289E+00   -.760E-04 -.337E-04 0.386E-03
   -.669E+01 0.499E+01 -.215E+03   0.480E-01 -.213E+01 0.216E+03   0.667E+01 -.283E+01 -.836E+00   0.108E-03 -.170E-03 -.114E-03
   -.384E+00 -.162E+00 0.743E+02   0.252E+00 -.403E-01 -.741E+02   0.211E-01 -.187E-01 0.643E-02   0.537E-05 0.612E-04 -.230E-03
   -.336E+00 0.557E+01 0.228E+03   0.198E+00 -.522E+01 -.227E+03   0.105E+00 -.346E+00 -.268E+00   0.561E-05 -.956E-05 0.211E-03
   0.292E+02 -.648E+02 -.450E+03   -.308E+02 0.639E+02 0.449E+03   0.164E+01 0.901E+00 0.535E+00   0.598E-04 0.383E-03 0.849E-03
   0.329E+01 -.146E+02 0.509E+03   -.352E+01 0.172E+02 -.511E+03   0.230E+00 -.262E+01 0.162E+01   0.105E-03 0.197E-03 0.491E-04
   0.949E+01 0.143E+01 -.104E+03   -.903E+01 -.208E+01 0.103E+03   -.434E-01 0.374E+00 0.103E+01   -.153E-03 0.647E-04 -.206E-03
   0.661E+01 -.219E+01 0.373E+03   -.655E+01 0.217E+01 -.374E+03   -.759E-01 -.182E-01 0.373E+00   -.724E-04 0.132E-03 0.352E-03
   0.254E+01 0.226E+02 -.272E+03   -.221E+01 -.212E+02 0.273E+03   -.317E+00 -.147E+01 -.134E+01   -.233E-04 0.823E-04 0.336E-04
   -.413E+01 -.158E+01 0.816E+02   0.420E+01 0.113E+01 -.821E+02   -.339E-01 0.410E+00 0.262E+00   0.574E-04 -.906E-04 -.176E-03
   -.651E+01 0.635E+01 0.227E+03   0.651E+01 -.607E+01 -.227E+03   0.706E-01 -.315E+00 0.249E+00   -.563E-05 -.314E-04 0.187E-03
   -.467E+02 0.863E+02 -.496E+03   0.438E+02 -.825E+02 0.494E+03   0.297E+01 -.382E+01 0.250E+01   -.184E-04 -.223E-03 0.262E-03
   -.601E+01 -.429E+01 0.511E+03   0.562E+01 0.709E+01 -.513E+03   0.438E+00 -.281E+01 0.157E+01   0.518E-04 -.128E-03 0.309E-03
   0.748E+00 -.170E+02 -.648E+02   -.152E+01 0.182E+02 0.643E+02   0.510E+00 -.375E+00 0.337E+00   0.905E-04 -.147E-03 -.455E-03
   -.125E+01 0.718E+00 0.381E+03   0.129E+01 -.684E+00 -.381E+03   -.298E-01 0.351E-01 -.337E+00   -.376E-04 -.354E-04 0.408E-03
   -.116E+02 -.253E+02 -.230E+03   0.143E+02 0.247E+02 0.229E+03   -.270E+01 0.575E+00 0.165E+01   -.387E-04 -.102E-03 -.143E-03
   -.258E+01 -.860E+01 0.746E+02   0.240E+01 0.760E+01 -.743E+02   0.120E+00 0.922E+00 -.197E+00   0.719E-04 0.128E-03 -.273E-03
   -.146E-02 0.450E+01 0.232E+03   0.387E+00 -.428E+01 -.233E+03   -.309E+00 -.206E+00 0.236E+00   -.498E-04 0.293E-04 0.195E-03
   -.389E+02 -.696E+02 -.481E+03   0.345E+02 0.713E+02 0.484E+03   0.445E+01 -.171E+01 -.338E+01   0.606E-05 0.177E-03 0.700E-03
   -.678E+01 -.683E+01 0.512E+03   0.625E+01 0.962E+01 -.513E+03   0.580E+00 -.280E+01 0.159E+01   0.302E-04 0.146E-03 0.199E-03
   -.362E+01 0.472E+01 -.104E+03   0.257E+01 -.622E+01 0.102E+03   0.147E+01 0.850E+00 0.246E+01   0.887E-04 0.606E-04 -.312E-03
   -.264E+01 -.644E+01 0.385E+03   0.243E+01 0.607E+01 -.385E+03   0.221E+00 0.366E+00 -.622E-01   -.553E-04 0.132E-03 0.438E-03
   -.227E+02 0.120E+02 -.281E+03   0.205E+02 -.132E+02 0.280E+03   0.228E+01 0.128E+01 0.875E+00   0.184E-04 0.906E-04 -.901E-04
   -.245E+02 0.229E+02 -.559E+03   0.276E+02 -.221E+02 0.557E+03   -.313E+01 -.808E+00 0.221E+01   -.142E-04 0.145E-03 0.748E-03
   -.570E+01 0.639E+02 -.576E+03   0.346E+01 -.630E+02 0.573E+03   0.220E+01 -.898E+00 0.299E+01   -.817E-05 -.178E-03 0.596E-03
   0.137E+02 -.108E+02 -.562E+03   -.121E+02 0.131E+02 0.562E+03   -.166E+01 -.222E+01 0.200E+00   -.201E-03 0.329E-03 0.983E-03
   0.769E+02 -.486E+02 0.902E+03   -.968E+02 0.417E+02 -.928E+03   0.198E+02 0.691E+01 0.256E+02   0.114E-03 -.302E-03 -.216E-03
   0.518E+02 -.242E+02 -.116E+03   -.622E+02 0.364E+02 0.129E+03   0.103E+02 -.122E+02 -.127E+02   -.234E-03 -.210E-03 -.482E-03
   0.108E+03 0.537E+01 0.458E+03   -.132E+03 -.709E+01 -.457E+03   0.240E+02 0.172E+01 -.252E+00   -.334E-05 -.945E-04 0.511E-03
   0.951E+02 0.978E+02 -.345E+03   -.106E+03 -.108E+03 0.326E+03   0.107E+02 0.976E+01 0.190E+02   -.619E-04 -.549E-03 0.254E-03
   -.377E+02 0.793E+02 0.863E+03   0.311E+02 -.108E+03 -.848E+03   0.655E+01 0.291E+02 -.144E+02   0.570E-04 -.153E-03 -.325E-03
   -.614E+02 -.288E+02 0.703E+02   0.798E+02 0.384E+02 -.793E+02   -.184E+02 -.982E+01 0.894E+01   -.130E-03 -.217E-03 -.622E-03
   -.857E+02 0.649E+01 0.447E+03   0.107E+03 -.905E+01 -.447E+03   -.211E+02 0.250E+01 -.729E-01   -.116E-06 -.121E-03 0.561E-03
   0.299E+02 -.263E+02 -.617E+03   -.218E+02 0.136E+02 0.633E+03   -.803E+01 0.127E+02 -.152E+02   0.759E-05 0.315E-03 0.741E-03
   0.166E+02 0.975E+02 0.708E+03   -.203E+02 -.120E+03 -.713E+03   0.370E+01 0.230E+02 0.436E+01   -.608E-04 -.292E-05 0.621E-03
   0.634E+02 -.115E+02 -.909E+02   -.773E+02 0.882E+01 0.755E+02   0.134E+02 0.196E+01 0.166E+02   0.217E-03 -.896E-04 -.805E-03
   0.168E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.636E+03   0.176E+01 -.212E+02 -.443E+01   -.107E-03 -.919E-04 0.535E-03
   0.474E+02 -.943E+02 -.325E+03   -.521E+02 0.112E+03 0.341E+03   0.460E+01 -.181E+02 -.158E+02   -.140E-03 -.122E-03 -.477E-03
   -.213E+02 0.979E+02 0.159E+03   0.281E+02 -.120E+03 -.150E+03   -.679E+01 0.217E+02 -.898E+01   0.167E-04 -.860E-04 -.165E-03
   0.783E+02 0.867E+02 -.866E+03   -.812E+02 -.709E+02 0.897E+03   0.289E+01 -.159E+02 -.309E+02   0.298E-03 -.613E-03 0.876E-03
   -.255E+02 -.453E+02 0.303E+03   0.320E+02 0.585E+02 -.313E+03   -.654E+01 -.131E+02 0.107E+02   -.735E-04 -.207E-03 0.423E-04
   -.544E+02 0.108E+03 -.956E+03   0.580E+02 -.116E+03 0.979E+03   -.360E+01 0.719E+01 -.226E+02   0.892E-04 0.186E-04 0.749E-03
   0.902E+02 -.464E+02 0.892E+03   -.116E+03 0.420E+02 -.912E+03   0.262E+02 0.444E+01 0.204E+02   0.265E-03 -.346E-03 0.160E-03
   0.730E+02 -.459E+02 -.691E+02   -.884E+02 0.550E+02 0.784E+02   0.150E+02 -.898E+01 -.986E+01   -.109E-03 0.224E-03 -.604E-03
   0.103E+03 -.263E+00 0.455E+03   -.127E+03 -.120E+01 -.455E+03   0.241E+02 0.152E+01 -.448E+00   0.558E-04 0.126E-03 0.559E-03
   -.648E+02 -.160E+02 -.449E+03   0.823E+02 0.475E+01 0.438E+03   -.176E+02 0.113E+02 0.111E+02   -.481E-05 0.564E-03 0.468E-03
   -.455E+02 0.853E+02 0.859E+03   0.397E+02 -.114E+03 -.844E+03   0.583E+01 0.288E+02 -.158E+02   0.142E-03 0.377E-03 -.548E-03
   -.519E+02 -.410E+02 0.586E+02   0.664E+02 0.515E+02 -.694E+02   -.146E+02 -.104E+02 0.109E+02   -.176E-03 0.198E-03 -.298E-03
   -.892E+02 0.392E+01 0.447E+03   0.111E+03 -.564E+01 -.446E+03   -.219E+02 0.171E+01 -.192E+00   -.184E-04 0.513E-04 0.594E-03
   -.657E+02 0.777E+02 -.699E+03   0.864E+02 -.851E+02 0.715E+03   -.207E+02 0.741E+01 -.166E+02   -.107E-03 -.186E-03 0.668E-03
   0.983E+01 0.949E+02 0.693E+03   -.121E+02 -.118E+03 -.696E+03   0.224E+01 0.232E+02 0.247E+01   -.760E-04 0.300E-03 0.555E-03
   0.482E+02 0.325E+02 -.145E+03   -.601E+02 -.363E+02 0.128E+03   0.121E+02 0.381E+01 0.173E+02   0.113E-03 0.124E-03 -.324E-03
   0.183E+02 -.986E+02 0.647E+03   -.200E+02 0.120E+03 -.643E+03   0.164E+01 -.211E+02 -.376E+01   -.136E-03 0.169E-03 0.432E-03
   0.575E+02 0.169E+02 -.404E+03   -.693E+02 -.162E+02 0.420E+03   0.117E+02 -.657E+00 -.163E+02   -.104E-03 0.141E-03 -.138E-03
   -.356E+02 0.763E+02 0.131E+03   0.450E+02 -.954E+02 -.118E+03   -.933E+01 0.192E+02 -.132E+02   0.484E-04 0.101E-03 -.218E-03
   -.412E+02 -.395E+02 0.345E+03   0.520E+02 0.500E+02 -.361E+03   -.109E+02 -.104E+02 0.159E+02   -.681E-04 0.386E-04 0.197E-03
   -.867E+02 -.529E+02 -.960E+03   0.950E+02 0.598E+02 0.985E+03   -.832E+01 -.693E+01 -.253E+02   0.146E-03 0.411E-03 0.146E-02
   0.681E+02 -.483E+02 0.909E+03   -.895E+02 0.416E+02 -.933E+03   0.214E+02 0.666E+01 0.249E+02   0.479E-04 -.268E-03 -.455E-04
   0.528E+02 -.163E+02 -.116E+03   -.659E+02 0.301E+02 0.131E+03   0.132E+02 -.138E+02 -.143E+02   0.227E-03 -.232E-03 -.577E-03
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.108E+02 0.121E+02   0.971E-04 -.791E-04 0.681E-03
   -.221E+02 0.108E+03 -.355E+03   0.118E+02 -.122E+03 0.336E+03   0.103E+02 0.140E+02 0.185E+02   0.190E-03 -.439E-03 -.132E-03
   -.580E+02 0.821E+02 0.857E+03   0.546E+02 -.111E+03 -.840E+03   0.332E+01 0.289E+02 -.166E+02   0.242E-03 -.240E-03 -.784E-04
   -.791E+02 -.458E+02 0.117E+03   0.972E+02 0.572E+02 -.131E+03   -.180E+02 -.115E+02 0.136E+02   0.791E-04 -.172E-03 -.603E-03
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.329E+03   -.715E+01 0.123E+02 -.156E+02   -.268E-04 -.106E-03 0.372E-03
   -.820E+02 -.103E+03 -.500E+03   0.932E+02 0.127E+03 0.493E+03   -.112E+02 -.233E+02 0.623E+01   -.162E-03 -.630E-04 0.464E-03
   0.167E+00 0.701E+02 0.696E+03   0.263E+00 -.869E+02 -.700E+03   -.377E+00 0.168E+02 0.367E+01   0.783E-04 -.652E-04 0.571E-03
   0.781E+01 0.634E+02 -.129E+03   -.122E+02 -.798E+02 0.114E+03   0.553E+01 0.160E+02 0.124E+02   -.237E-03 -.271E-03 -.355E-03
   0.541E+01 -.822E+02 0.643E+03   -.823E+01 0.102E+03 -.638E+03   0.277E+01 -.197E+02 -.489E+01   0.335E-04 -.145E-03 0.683E-03
   -.951E+01 -.144E+03 -.320E+03   0.201E+01 0.165E+03 0.333E+03   0.750E+01 -.210E+02 -.135E+02   0.205E-03 0.242E-04 -.437E-03
   -.314E+02 0.592E+02 0.147E+03   0.365E+02 -.743E+02 -.135E+03   -.528E+01 0.152E+02 -.118E+02   -.286E-04 -.440E-04 -.527E-04
   0.140E+02 0.208E+03 -.911E+03   -.203E+02 -.232E+03 0.926E+03   0.625E+01 0.244E+02 -.155E+02   -.214E-03 -.569E-03 0.854E-03
   -.146E+02 -.615E+02 0.290E+03   0.180E+02 0.778E+02 -.299E+03   -.332E+01 -.163E+02 0.907E+01   0.743E-04 -.168E-03 0.763E-04
   0.732E+02 0.107E+03 -.101E+04   -.864E+02 -.108E+03 0.103E+04   0.133E+02 0.968E+00 -.297E+02   0.281E-04 -.608E-03 0.131E-02
   0.701E+02 -.465E+02 0.905E+03   -.922E+02 0.406E+02 -.929E+03   0.222E+02 0.588E+01 0.240E+02   -.572E-04 -.365E-03 0.302E-03
   0.469E+02 -.596E+02 -.111E+03   -.581E+02 0.718E+02 0.126E+03   0.109E+02 -.121E+02 -.154E+02   0.271E-03 0.218E-03 -.765E-03
   0.623E+02 0.448E+02 0.563E+03   -.782E+02 -.567E+02 -.577E+03   0.159E+02 0.120E+02 0.140E+02   0.521E-04 0.710E-04 0.759E-03
   -.366E+02 0.492E+01 -.497E+03   0.416E+02 -.203E+02 0.486E+03   -.503E+01 0.153E+02 0.105E+02   -.122E-03 0.461E-03 0.600E-03
   -.556E+02 0.823E+02 0.856E+03   0.512E+02 -.111E+03 -.840E+03   0.441E+01 0.289E+02 -.166E+02   0.126E-03 0.381E-03 -.176E-03
   -.600E+02 -.361E+02 0.806E+02   0.751E+02 0.481E+02 -.936E+02   -.151E+02 -.119E+02 0.130E+02   0.547E-05 0.161E-03 -.238E-03
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.118E+02 -.133E+02   0.685E-05 0.133E-03 0.445E-03
   -.106E+03 0.575E+02 -.652E+03   0.124E+03 -.654E+02 0.659E+03   -.183E+02 0.793E+01 -.761E+01   0.211E-04 -.308E-03 0.255E-03
   0.468E+01 0.491E+02 0.701E+03   -.474E+01 -.641E+02 -.705E+03   0.121E+00 0.150E+02 0.389E+01   0.918E-04 0.382E-03 0.454E-03
   0.433E+02 0.621E+02 -.178E+03   -.569E+02 -.765E+02 0.163E+03   0.130E+02 0.149E+02 0.173E+02   -.355E-04 0.268E-03 -.500E-03
   0.109E+01 -.922E+02 0.655E+03   -.326E+01 0.113E+03 -.651E+03   0.212E+01 -.205E+02 -.389E+01   0.517E-04 0.177E-03 0.538E-03
   0.253E+02 0.179E+02 -.390E+03   -.355E+02 -.116E+02 0.402E+03   0.103E+02 -.628E+01 -.123E+02   0.952E-04 0.120E-04 -.244E-03
   -.361E+02 0.226E+02 0.127E+03   0.459E+02 -.301E+02 -.113E+03   -.977E+01 0.743E+01 -.144E+02   -.731E-04 0.118E-03 -.921E-04
   0.349E+02 -.889E+02 -.617E+03   -.444E+02 0.873E+02 0.592E+03   0.948E+01 0.156E+01 0.246E+02   0.402E-04 0.636E-03 0.135E-02
   -.231E+02 -.528E+02 0.301E+03   0.287E+02 0.659E+02 -.313E+03   -.562E+01 -.131E+02 0.114E+02   0.593E-04 0.903E-04 0.202E-03
   0.937E+02 -.135E+03 -.875E+03   -.106E+03 0.148E+03 0.894E+03   0.129E+02 -.133E+02 -.194E+02   -.224E-03 0.614E-03 0.159E-02
   -.159E+02 0.912E+02 -.960E+03   0.228E+02 -.963E+02 0.979E+03   -.688E+01 0.505E+01 -.187E+02   -.215E-03 0.127E-03 0.146E-02
   0.277E+01 0.165E+02 -.476E+03   -.256E+02 0.244E+01 0.468E+03   0.228E+02 -.189E+02 0.800E+01   0.793E-04 -.350E-03 0.388E-03
   -.762E+02 -.157E+03 -.950E+03   0.102E+03 0.149E+03 0.978E+03   -.257E+02 0.783E+01 -.280E+02   -.227E-03 -.160E-03 0.749E-03
   -.893E+02 0.996E+01 -.929E+03   0.110E+03 0.214E+02 0.939E+03   -.209E+02 -.313E+02 -.988E+01   -.379E-04 0.123E-03 0.174E-02
   0.994E+02 -.155E+03 -.719E+03   -.113E+03 0.180E+03 0.694E+03   0.141E+02 -.250E+02 0.252E+02   0.247E-03 0.500E-03 0.155E-02
   -.237E+02 -.378E+02 -.917E+03   -.457E+01 0.512E+02 0.936E+03   0.282E+02 -.134E+02 -.198E+02   -.315E-03 0.368E-03 0.112E-02
   0.104E+03 -.100E+03 -.677E+03   -.130E+03 0.118E+03 0.712E+03   0.260E+02 -.176E+02 -.360E+02   -.689E-03 0.434E-03 0.833E-03
   -.120E+02 -.497E+02 0.133E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   0.106E-04 -.175E-04 -.390E-04
   -.436E+02 -.177E+02 0.210E+03   0.474E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.118E-04 -.401E-04 -.974E-04
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.531E+02 -.140E+03   -.307E+01 -.656E+01 0.131E+00   0.331E-04 0.143E-04 -.212E-04
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.150E-04 0.627E-04 -.205E-03
   -.145E+02 -.493E+02 0.135E+03   0.168E+02 0.561E+02 -.134E+03   -.229E+01 -.675E+01 -.475E+00   0.245E-04 0.107E-04 -.107E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.171E-05 -.682E-04 -.707E-05
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.325E+00   -.634E-05 0.225E-04 0.213E-04
   -.419E+02 -.147E+02 0.211E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.574E-05 0.704E-04 -.101E-03
   -.354E+02 0.363E+02 -.268E+02   0.413E+02 -.390E+02 0.225E+02   -.589E+01 0.270E+01 0.431E+01   -.337E-04 -.388E-04 0.306E-04
   0.454E+02 0.544E+02 -.975E+02   -.512E+02 -.590E+02 0.942E+02   0.582E+01 0.462E+01 0.327E+01   -.149E-04 -.116E-03 0.713E-04
   0.463E+02 -.770E+02 -.146E+03   -.512E+02 0.837E+02 0.146E+03   0.489E+01 -.671E+01 0.441E+00   -.995E-04 -.276E-05 0.136E-03
   -.257E+02 0.752E+02 -.164E+03   0.283E+02 -.829E+02 0.165E+03   -.256E+01 0.773E+01 -.593E+00   0.518E-04 -.633E-04 0.277E-03
   0.313E+02 -.177E-01 -.204E+03   -.350E+02 -.275E+01 0.211E+03   0.378E+01 0.278E+01 -.682E+01   0.673E-05 0.559E-04 0.372E-03
   -.869E+02 0.108E+02 -.167E+03   0.947E+02 -.118E+02 0.169E+03   -.785E+01 0.105E+01 -.256E+01   -.424E-04 0.762E-04 0.126E-03
   -.552E+02 0.227E+02 -.122E+03   0.620E+02 -.264E+02 0.123E+03   -.707E+01 0.379E+01 -.457E+00   -.175E-03 0.892E-04 0.119E-03
   0.337E+02 -.233E+02 -.549E+02   -.353E+02 0.234E+02 0.475E+02   0.161E+01 -.127E+00 0.783E+01   -.659E-04 0.677E-04 0.285E-03
 -----------------------------------------------------------------------------------------------
   -.139E+03 -.190E+02 0.100E+03   0.853E-13 -.249E-13 -.995E-13   0.139E+03 0.190E+02 -.100E+03   -.635E-03 0.925E-03 0.257E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.25824      1.24101      9.03691         0.021099      0.093658      0.059822
      3.65212      1.18156      7.18930        -0.084899     -0.053327     -0.084920
      2.94167      0.85400     14.25097        -0.027362      0.014875     -0.033911
      0.98910      3.84707      3.50002        -0.006659     -0.017494     -0.035342
      0.92085      3.69558     10.83033        -0.051144      0.536886     -0.590840
      3.43530      3.58730      5.34971        -0.010680      0.013641     -0.085962
      3.37152      3.35209     12.55696         0.030269      0.020262     -0.007687
      1.26609      6.12413      8.94221        -0.112443     -0.221415      0.239689
      3.70954      6.05660      7.17783        -0.033833      0.002356      0.037180
      3.23202      5.73597     14.48575        -0.004087      0.022045     -0.022539
      1.11662      8.70475      3.42756         0.001164     -0.009584     -0.043345
      0.87078      8.50959     10.85368         0.418559     -0.272440     -0.031007
      3.51474      8.46827      5.34655        -0.020658     -0.032683     -0.095042
      3.38982      8.16328     12.63601         0.014583     -0.057051      0.011013
      6.09869      1.66134      9.05363         0.035663     -0.039838     -0.232985
      8.48284      0.93746      7.21389         0.066634     -0.037489     -0.119555
      7.94098      1.18202     14.44753         0.045555     -0.000536     -0.033467
      5.82459      3.56938      3.47336         0.043858     -0.007484     -0.015739
      5.85726      4.11193     10.79327        -0.260318      0.863180     -0.178588
      8.26296      3.36034      5.36980         0.009340      0.068721     -0.090363
      8.18880      3.44107     12.55474         0.009371     -0.003606     -0.010409
      6.17059      6.58832      9.01652        -0.060606     -0.084598      0.102680
      8.54518      5.86533      7.14066         0.076018      0.015918      0.013813
      7.97337      6.37593     15.21444         0.038771      0.006427     -0.029448
      5.89578      8.44666      3.45139         0.049334     -0.008989      0.000798
      5.76001      8.98597     10.84576         0.416938     -0.654276      0.582896
      8.36136      8.25931      5.29831         0.011078      0.002610     -0.109726
      8.21872      8.33434     12.75418         0.000691      0.046147     -0.035603
      9.40918      3.75948     15.25779         0.032665     -0.028899     -0.003892
      5.29915      2.09930     15.16094        -0.037619     -0.005088     -0.013601
      5.51918      5.01179     16.22545        -0.033089      0.032255     -0.050528
      0.70693      0.14143      2.41478        -0.016988     -0.014961      0.022512
      0.80354      0.27316     10.26625        -0.098027     -0.026070      0.004595
      2.94701      2.33916      6.28181         0.005359      0.006487      0.037586
      2.89410      1.80866     12.91993        -0.019454     -0.030343      0.016077
      1.51405      2.61122      2.51433         0.000622      0.037594      0.011725
      1.53129      2.68814      9.71572        -0.029280     -0.179286     -0.068351
      4.08418      4.76374      6.26957         0.021274     -0.069024     -0.006282
      3.51516      4.24148     13.92677         0.009013     -0.052347     -0.018416
      4.54227      3.00340      4.30632         0.032493     -0.020722      0.012115
      4.37915      3.64663     11.25426        -0.475151     -0.669640      1.131070
      2.17960      4.23687      4.54798        -0.037618      0.019647      0.021159
      1.95186      3.96904     12.01757        -0.026681      0.015951     -0.015704
      2.61443      0.67776      8.34077         0.024678     -0.005712     -0.010786
      1.47536      0.66663     14.93490         0.004457     -0.002002      0.004894
      0.14594      1.40314      7.86828        -0.034163      0.024456     -0.017063
      8.73950      2.23648     15.43262        -0.001412     -0.004094     -0.000787
      0.50429      5.06347      2.56386        -0.008803     -0.017679      0.023911
      0.70026      5.12930     10.09721        -0.302369      0.179443     -0.500685
      3.01379      7.22496      6.27768        -0.012360      0.051233     -0.008065
      3.74247      6.71057     13.27019        -0.035052      0.035314     -0.025426
      1.62502      7.42434      2.49227         0.003304      0.006979      0.024545
      1.41301      7.57706      9.64875        -0.049109      0.132633     -0.001179
      4.11910      9.66193      6.27926         0.020966     -0.022572      0.027097
      3.67958      9.21222     13.84338        -0.001403      0.010836      0.000797
      4.65353      7.88023      4.34164         0.015486      0.004608      0.032418
      4.29534      8.47306     11.32413         0.165058     -0.058332      0.004871
      2.28489      9.10392      4.49575        -0.011684      0.025918      0.035417
      1.84020      8.36877     12.16424        -0.033333      0.025957     -0.001545
      2.70938      5.61923      8.39061         0.071685      0.018135     -0.073061
      0.28934      6.25201      7.65414        -0.019831      0.063496     -0.085489
      8.94016      5.20144     15.92854        -0.026962     -0.004071      0.017590
      5.44646      9.61874      2.44216         0.012399     -0.010779      0.014560
      5.61774      0.77526     10.33697         0.067730     -0.057647      0.259482
      7.97477      1.89250      6.00260        -0.025595      0.023051      0.042723
      7.66235      1.96242     13.03086        -0.001644     -0.006261      0.014927
      6.34807      2.30089      2.53032        -0.009376      0.026331      0.007192
      6.42912      3.15709      9.60395         0.087948     -0.052787      0.206326
      8.57548      4.32833      6.63677        -0.011412     -0.088594     -0.032427
      9.03235      4.16172     13.72088         0.009237      0.004515     -0.003966
      9.51132      3.20221      4.34874         0.052142     -0.032607      0.004507
      9.23204      3.17467     11.40587         1.098047     -0.326263     -1.742837
      6.98899      3.94268      4.55149        -0.044563      0.012753      0.015121
      6.89369      4.24079     12.04774         0.001700     -0.000840     -0.000763
      7.40348      0.94330      8.42361        -0.098152      0.025663      0.086620
      6.50732      0.95278     15.22531        -0.009287     -0.007120      0.017051
      4.96210      1.80524      7.91040         0.078242      0.018039      0.096803
      3.83195      1.48642     15.48655         0.033997      0.027635      0.015962
      5.40975      4.75821      2.47045        -0.007895     -0.002454     -0.007823
      5.73783      5.63544     10.25661        -0.195709      0.061956     -0.333006
      8.05979      6.77225      5.88408        -0.032986      0.041137      0.007791
      8.23797      6.99324     13.69903         0.006422     -0.035641      0.019541
      6.38818      7.16377      2.51243         0.009110      0.017916      0.014374
      6.32809      8.08806      9.62085        -0.015233      0.130676     -0.043173
      8.67768      9.19784      6.59030         0.012405     -0.020308      0.023089
      8.65439      9.53288     13.90338        -0.005710      0.020259      0.007288
      9.60864      8.12604      4.27782         0.060403     -0.026358      0.023822
      9.13650      8.06737     11.37972        -0.638902      0.479905      1.572739
      7.09137      8.85605      4.48321        -0.050908      0.037120      0.003326
      6.76935      8.82137     12.15946        -0.003058     -0.006658     -0.003260
      7.57319      6.05444      8.42243        -0.025627     -0.005134     -0.000228
      6.52336      5.64076     15.10114        -0.022851     -0.005726     -0.031509
      5.07830      6.63346      7.82361         0.012957      0.023122     -0.042321
      4.07600      5.71667     15.91107         0.050682     -0.009580      0.019914
      5.58280      3.37240     16.12159         0.008069     -0.000243     -0.025504
      5.24685      2.52389     13.56266         0.000721     -0.015177     -0.030250
      8.05443      7.55045     16.35023        -0.014504     -0.009714      0.012701
      1.18683      3.57334     15.79283        -0.005060     -0.012129      0.000352
      1.72879      6.27621     14.82474         0.027786     -0.036085      0.005957
      5.92947      5.40358     17.76253        -0.055943      0.051640      0.006489
      3.54769      6.75838     18.73892         0.110755     -0.083784     -0.305414
      1.01464      1.08523      2.51103         0.002948     -0.016243     -0.013600
      1.95568      2.89529      1.69761         0.007230     -0.015238     -0.005403
      0.94436      5.95778      2.56480         0.010663      0.012290     -0.012075
      2.05618      7.67303      1.65822        -0.000046     -0.016204      0.000787
      5.78160      0.81113      2.52924         0.002111     -0.015347     -0.027737
      6.72430      2.56641      1.67514         0.000191     -0.011942      0.003948
      5.78424      5.68039      2.53562         0.012851      0.019833     -0.010854
      6.77779      7.41649      1.65929         0.003872     -0.018365      0.004754
      6.00354      2.17422     13.03867        -0.014436      0.002208     -0.005330
      0.78816      0.11046     14.51727         0.007511      0.003362     -0.000407
      7.47368      8.32445     16.26753        -0.008855     -0.008333     -0.009006
      1.47226      2.63849     15.85005        -0.001119      0.017111     -0.000533
      1.30533      5.93301     15.63218         0.036286      0.013885      0.033675
      6.85256      5.26745     18.03347        -0.036290      0.022820      0.027797
      4.41133      6.29131     18.77122        -0.202537      0.145916      0.044058
      3.36980      6.76326     17.77270         0.000381      0.028399      0.384816
 -----------------------------------------------------------------------------------
    total drift:                                0.088721      0.024647      0.007388


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -847.2276611997 eV

  energy  without entropy=     -847.2392570452  energy(sigma->0) =     -847.23152648
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.985   0.501   2.116
    4        0.627   0.982   0.503   2.113
    5        0.624   0.997   0.530   2.151
    6        0.619   0.975   0.509   2.103
    7        0.604   0.924   0.472   2.000
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.624   0.970   0.492   2.086
   11        0.627   0.983   0.505   2.115
   12        0.619   0.980   0.514   2.113
   13        0.619   0.975   0.508   2.102
   14        0.622   0.982   0.513   2.117
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.953   0.477   2.050
   18        0.629   0.982   0.501   2.112
   19        0.622   0.985   0.518   2.125
   20        0.617   0.981   0.519   2.118
   21        0.636   1.032   0.557   2.225
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.945   0.469   2.032
   25        0.629   0.982   0.500   2.112
   26        0.616   0.965   0.501   2.082
   27        0.617   0.981   0.518   2.116
   28        0.602   0.901   0.441   1.944
   29        0.624   0.960   0.477   2.061
   30        0.627   0.974   0.491   2.092
   31        0.625   0.970   0.491   2.086
   32        1.239   2.972   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.227
   35        1.237   2.977   0.006   4.220
   36        1.238   2.973   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.236   3.001   0.006   4.242
   40        1.235   2.990   0.006   4.230
   41        1.234   2.978   0.005   4.217
   42        1.234   2.991   0.005   4.230
   43        1.238   3.006   0.006   4.250
   44        1.235   2.991   0.006   4.232
   45        1.239   2.971   0.010   4.220
   46        1.230   3.004   0.005   4.240
   47        1.236   2.961   0.006   4.203
   48        1.239   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.238
   50        1.235   2.988   0.006   4.228
   51        1.234   2.988   0.006   4.228
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.989   0.007   4.236
   56        1.235   2.991   0.006   4.231
   57        1.233   2.998   0.005   4.236
   58        1.234   2.992   0.005   4.231
   59        1.233   2.992   0.005   4.230
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.241   2.951   0.006   4.198
   63        1.240   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.993   0.007   4.242
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.996   0.007   4.244
   71        1.230   3.006   0.005   4.240
   72        1.233   3.021   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.237   2.996   0.006   4.240
   75        1.232   3.005   0.005   4.242
   76        1.241   2.955   0.007   4.202
   77        1.231   3.005   0.005   4.241
   78        1.244   2.968   0.008   4.220
   79        1.239   2.972   0.009   4.220
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.230   2.975   0.005   4.210
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   2.950   0.005   4.188
   87        1.229   3.009   0.004   4.242
   88        1.238   2.961   0.006   4.205
   89        1.233   2.995   0.005   4.233
   90        1.229   2.979   0.004   4.212
   91        1.231   3.008   0.005   4.244
   92        1.240   2.984   0.006   4.231
   93        1.231   3.007   0.005   4.242
   94        1.239   2.971   0.006   4.216
   95        1.233   2.988   0.005   4.226
   96        1.243   2.986   0.010   4.240
   97        1.243   2.956   0.011   4.210
   98        1.245   2.959   0.011   4.214
   99        1.244   2.960   0.011   4.214
  100        1.240   2.965   0.010   4.215
  101        1.251   2.925   0.015   4.191
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.146   0.006   0.000   0.153
  111        0.147   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.157
  115        0.152   0.006   0.000   0.158
  116        0.153   0.006   0.000   0.159
  117        0.154   0.005   0.000   0.160
--------------------------------------------------
tot         108.13  239.32   16.12  363.57
 

 total amount of memory used by VASP MPI-rank0   426165. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12099. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1071.076
                            User time (sec):      882.719
                          System time (sec):      188.357
                         Elapsed time (sec):     1073.022
  
                   Maximum memory used (kb):      945140.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       296591
                          Major page faults:            0
                 Voluntary context switches:        23311