iterations/neb0_image02_iter5_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)

Status: finished
 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 2024.09.29  00:23:14
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 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 = 0.77 1.11 0.73 0.75 0.32

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
  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 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 N 08Apr2002                   
  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 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         = 25.13
 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry 
 Optimized for a Real-space Cutoff    1.30 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.053   115.676    0.49E-03    0.72E-03    0.18E-06
   0      8    10.053    87.132    0.49E-03    0.71E-03    0.18E-06
   1      7    10.053     4.429    0.32E-03    0.31E-03    0.18E-06
   1      7    10.053     2.733    0.23E-03    0.19E-03    0.20E-06
 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         = 25.13
 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry 
 Optimized for a Real-space Cutoff    1.65 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    10.053    79.467    0.76E-04    0.72E-04    0.56E-06
   0     10    10.053    66.151    0.76E-04    0.72E-04    0.55E-06
   1     10    10.053     8.350    0.25E-03    0.92E-03    0.41E-05
   1     10    10.053     5.531    0.27E-03    0.10E-02    0.45E-05
 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 C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0288 (will be added to EATOM!!)
  PAW_PBE Si 05Jan2001                  :
 energy of atom  2       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  3       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  4       EATOM= -264.5486
 kinetic energy error for atom=    0.0736 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  5       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  0.351  0.555  0.422-  31 1.10  32 1.10   8 1.86   7 1.88
   2  0.364  0.446  0.568-  35 1.10  36 1.10  34 1.10   7 1.87
   3  0.455  0.540  0.411-  39 1.10  38 1.10  37 1.10   8 1.87
   4  0.591  0.328  0.310-  52 1.10  53 1.10  13 1.86  12 1.88
   5  0.527  0.370  0.464-  55 1.10  56 1.10  57 1.10  12 1.87
   6  0.514  0.228  0.268-  60 1.10  58 1.10  59 1.10  13 1.87
   7  0.332  0.522  0.533-  18 1.65  17 1.65   2 1.87   1 1.88
   8  0.406  0.597  0.418-  20 1.66  19 1.68   1 1.86   3 1.87
   9  0.227  0.506  0.556-  43 1.49  42 1.49  18 1.64  25 1.74
  10  0.171  0.423  0.679-  44 1.49  45 1.49  27 1.73  25 1.75
  11  0.223  0.357  0.523-  47 1.49  46 1.49  26 1.72  25 1.76
  12  0.586  0.361  0.427-  22 1.65  21 1.66   5 1.87   4 1.88
  13  0.575  0.239  0.292-  24 1.67  23 1.68   4 1.86   6 1.87
  14  0.652  0.481  0.461-  63 1.49  64 1.49  22 1.65  28 1.73
  15  0.643  0.590  0.598-  66 1.49  65 1.49  30 1.72  28 1.76
  16  0.613  0.616  0.409-  68 1.49  67 1.49  29 1.73  28 1.75
  17  0.335  0.582  0.608-  33 0.98   7 1.65
  18  0.279  0.500  0.525-   9 1.64   7 1.65
  19  0.408  0.642  0.513-  40 0.97   8 1.68
  20  0.407  0.648  0.330-  41 0.97   8 1.66
  21  0.615  0.312  0.495-  54 0.98  12 1.66
  22  0.609  0.436  0.432-  14 1.65  12 1.65
  23  0.590  0.200  0.386-  61 0.97  13 1.68
  24  0.605  0.202  0.212-  62 0.97  13 1.67
  25  0.207  0.427  0.587-   9 1.74  10 1.75  11 1.76
  26  0.224  0.369  0.409-  48 1.02  49 1.02  11 1.72
  27  0.124  0.471  0.672-  50 1.02  51 1.02  10 1.73
  28  0.637  0.562  0.487-  14 1.73  16 1.75  15 1.76
  29  0.624  0.597  0.299-  70 1.02  69 1.02  16 1.73
  30  0.696  0.609  0.634-  71 1.02  72 1.02  15 1.72
  31  0.351  0.515  0.372-   1 1.10
  32  0.326  0.592  0.400-   1 1.10
  33  0.359  0.614  0.595-  17 0.98
  34  0.360  0.405  0.520-   2 1.10
  35  0.351  0.428  0.633-   2 1.10
  36  0.399  0.457  0.577-   2 1.10
  37  0.487  0.567  0.411-   3 1.10
  38  0.454  0.509  0.350-   3 1.10
  39  0.456  0.505  0.469-   3 1.10
  40  0.433  0.671  0.523-  19 0.97
  41  0.435  0.657  0.301-  20 0.97
  42  0.221  0.551  0.634-   9 1.49
  43  0.201  0.532  0.478-   9 1.49
  44  0.158  0.351  0.687-  10 1.49
  45  0.194  0.447  0.761-  10 1.49
  46  0.269  0.335  0.548-  11 1.49
  47  0.190  0.304  0.543-  11 1.49
  48  0.250  0.393  0.382-  26 1.02
  49  0.196  0.380  0.375-  26 1.02
  50  0.123  0.519  0.695-  27 1.02
  51  0.101  0.465  0.622-  27 1.02
  52  0.571  0.359  0.264-   4 1.10
  53  0.626  0.333  0.290-   4 1.10
  54  0.613  0.265  0.477-  21 0.98
  55  0.508  0.403  0.419-   5 1.10
  56  0.526  0.391  0.531-   5 1.10
  57  0.510  0.321  0.466-   5 1.10
  58  0.505  0.175  0.264-   6 1.10
  59  0.505  0.252  0.205-   6 1.10
  60  0.494  0.251  0.321-   6 1.10
  61  0.593  0.152  0.384-  23 0.97
  62  0.591  0.197  0.153-  24 0.97
  63  0.674  0.452  0.541-  14 1.49
  64  0.684  0.481  0.384-  14 1.49
  65  0.616  0.652  0.605-  15 1.49
  66  0.627  0.537  0.660-  15 1.49
  67  0.563  0.615  0.416-  16 1.49
  68  0.630  0.685  0.427-  16 1.49
  69  0.608  0.558  0.269-  29 1.02
  70  0.656  0.600  0.275-  29 1.02
  71  0.718  0.572  0.652-  30 1.02
  72  0.713  0.649  0.607-  30 1.02
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =    15.0000000000
 B/A-ratio  =     1.3333333333
 C/A-ratio  =     2.0000000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   0.0000000000, -15.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (  30.0000000000,   0.0000000000,   0.0000000000)


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic 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 :    9000.0000

  direct lattice vectors                    reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 15.000000000     0.000000000  0.000000000  0.066666667

  length of vectors
    30.000000000 20.000000000 15.000000000     0.033333333  0.050000000  0.066666667

  position of ions in fractional coordinates (direct lattice)
     0.351114110  0.555093910  0.421889200
     0.363709190  0.446107290  0.568345390
     0.455426560  0.539603770  0.411427370
     0.590857560  0.327587560  0.309987230
     0.526829980  0.369853860  0.463598250
     0.514008110  0.227883410  0.268423280
     0.332022860  0.522068860  0.532962100
     0.406320340  0.597203730  0.417718250
     0.226796700  0.505663070  0.555635840
     0.171131570  0.422665190  0.678882740
     0.222771800  0.356987890  0.523066010
     0.586071750  0.361089440  0.426956100
     0.574905060  0.238504140  0.292045940
     0.652465110  0.481001580  0.460693990
     0.643384210  0.589750980  0.598165360
     0.613013380  0.615776480  0.408664050
     0.335319660  0.582346400  0.608209540
     0.279166820  0.500092340  0.525000640
     0.407952070  0.641624350  0.512789340
     0.406669180  0.648099660  0.329917540
     0.614703970  0.312067100  0.494984870
     0.608732580  0.436193340  0.431970630
     0.590182120  0.199852370  0.386337040
     0.604626770  0.201513290  0.212184320
     0.207174690  0.426992280  0.587051220
     0.223992240  0.369322850  0.409494540
     0.123622780  0.470963320  0.671733430
     0.636920050  0.562095700  0.487457380
     0.624105560  0.596661160  0.298592840
     0.696183410  0.609466490  0.634187420
     0.350657350  0.514652120  0.371859690
     0.326175310  0.592246640  0.399893080
     0.359097030  0.614489130  0.595155960
     0.360380830  0.405115850  0.519845210
     0.351028800  0.428056540  0.632845160
     0.399417780  0.457092110  0.576634470
     0.487199550  0.567251380  0.410657180
     0.453992270  0.509012080  0.350457340
     0.456383510  0.505437730  0.468865420
     0.433197470  0.670932510  0.523087780
     0.435011390  0.656898750  0.301139690
     0.221034110  0.551355970  0.633625800
     0.201298040  0.532258030  0.477911570
     0.158245390  0.350933140  0.687035910
     0.194171200  0.446976780  0.760802430
     0.268699980  0.335283270  0.548018260
     0.189640720  0.303557880  0.543393650
     0.250422270  0.393341810  0.381559960
     0.195518300  0.380009340  0.375498710
     0.123432360  0.518554430  0.695494210
     0.100954240  0.465029330  0.621952670
     0.571438040  0.359345390  0.264026150
     0.626184590  0.332719110  0.290386340
     0.613155490  0.264937330  0.477496290
     0.507703980  0.402824460  0.419026880
     0.525605960  0.391321980  0.531106240
     0.510036170  0.320938090  0.465964250
     0.504669480  0.174774790  0.263776100
     0.504768250  0.252058960  0.205061080
     0.493582440  0.250801160  0.321158340
     0.592853170  0.151511900  0.384087680
     0.591413240  0.197483760  0.153452400
     0.674461880  0.452218990  0.541266510
     0.684180020  0.480607000  0.383980560
     0.615920190  0.651905690  0.604786550
     0.627068120  0.536732400  0.659989760
     0.563345570  0.614864410  0.416367410
     0.630012700  0.684543040  0.426861770
     0.607782540  0.557954070  0.269070500
     0.655778620  0.600032200  0.274786680
     0.717573770  0.572354010  0.652195370
     0.713159660  0.648580960  0.607133490

  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

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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.033333333  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.066666667     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.033333333  0.050000000  0.066666667

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    129
   number of dos      NEDOS =    301   number of ions     NIONS =     72
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =   2501   max aug-charges    IRDMAX=   4568
   dimension x,y,z NGX =   150 NGY =   98 NGZ =   80
   dimension x,y,z NGXF=   300 NGYF=  196 NGZF=  160
   support grid    NGXF=   300 NGYF=  196 NGZF=  160
   ions per type =               6  10   8   6  42
   NGX,Y,Z   is equivalent  to a cutoff of   8.31,  8.15,  8.87 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  16.62, 16.29, 17.73 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.  48.92 32.61 24.46*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  644.9 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  -0.00050
   ROPT   =   -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=  -0.206E-25a.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 =  12.01 28.09 16.00 14.00  1.00
  Ionic Valenz
   ZVAL   =   4.00  4.00  6.00  5.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =   0.77  1.11  0.73  0.75  0.32
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     184.0000    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 =  0.19E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     125.00       843.54
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.447645  0.845925  2.726412  0.200386
  Thomas-Fermi vector in A             =   1.426660
 
 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           37
 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 :     9000.00
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 15.000000000     0.000000000  0.000000000  0.066666667

  length of vectors
    30.000000000 20.000000000 15.000000000     0.033333333  0.050000000  0.066666667


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.35111411  0.55509391  0.42188920
   0.36370919  0.44610729  0.56834539
   0.45542656  0.53960377  0.41142737
   0.59085756  0.32758756  0.30998723
   0.52682998  0.36985386  0.46359825
   0.51400811  0.22788341  0.26842328
   0.33202286  0.52206886  0.53296210
   0.40632034  0.59720373  0.41771825
   0.22679670  0.50566307  0.55563584
   0.17113157  0.42266519  0.67888274
   0.22277180  0.35698789  0.52306601
   0.58607175  0.36108944  0.42695610
   0.57490506  0.23850414  0.29204594
   0.65246511  0.48100158  0.46069399
   0.64338421  0.58975098  0.59816536
   0.61301338  0.61577648  0.40866405
   0.33531966  0.58234640  0.60820954
   0.27916682  0.50009234  0.52500064
   0.40795207  0.64162435  0.51278934
   0.40666918  0.64809966  0.32991754
   0.61470397  0.31206710  0.49498487
   0.60873258  0.43619334  0.43197063
   0.59018212  0.19985237  0.38633704
   0.60462677  0.20151329  0.21218432
   0.20717469  0.42699228  0.58705122
   0.22399224  0.36932285  0.40949454
   0.12362278  0.47096332  0.67173343
   0.63692005  0.56209570  0.48745738
   0.62410556  0.59666116  0.29859284
   0.69618341  0.60946649  0.63418742
   0.35065735  0.51465212  0.37185969
   0.32617531  0.59224664  0.39989308
   0.35909703  0.61448913  0.59515596
   0.36038083  0.40511585  0.51984521
   0.35102880  0.42805654  0.63284516
   0.39941778  0.45709211  0.57663447
   0.48719955  0.56725138  0.41065718
   0.45399227  0.50901208  0.35045734
   0.45638351  0.50543773  0.46886542
   0.43319747  0.67093251  0.52308778
   0.43501139  0.65689875  0.30113969
   0.22103411  0.55135597  0.63362580
   0.20129804  0.53225803  0.47791157
   0.15824539  0.35093314  0.68703591
   0.19417120  0.44697678  0.76080243
   0.26869998  0.33528327  0.54801826
   0.18964072  0.30355788  0.54339365
   0.25042227  0.39334181  0.38155996
   0.19551830  0.38000934  0.37549871
   0.12343236  0.51855443  0.69549421
   0.10095424  0.46502933  0.62195267
   0.57143804  0.35934539  0.26402615
   0.62618459  0.33271911  0.29038634
   0.61315549  0.26493733  0.47749629
   0.50770398  0.40282446  0.41902688
   0.52560596  0.39132198  0.53110624
   0.51003617  0.32093809  0.46596425
   0.50466948  0.17477479  0.26377610
   0.50476825  0.25205896  0.20506108
   0.49358244  0.25080116  0.32115834
   0.59285317  0.15151190  0.38408768
   0.59141324  0.19748376  0.15345240
   0.67446188  0.45221899  0.54126651
   0.68418002  0.48060700  0.38398056
   0.61592019  0.65190569  0.60478655
   0.62706812  0.53673240  0.65998976
   0.56334557  0.61486441  0.41636741
   0.63001270  0.68454304  0.42686177
   0.60778254  0.55795407  0.26907050
   0.65577862  0.60003220  0.27478668
   0.71757377  0.57235401  0.65219537
   0.71315966  0.64858096  0.60713349
 
 position of ions in cartesian coordinates  (Angst):
  10.53342330 11.10187820  6.32833800
  10.91127570  8.92214580  8.52518085
  13.66279680 10.79207540  6.17141055
  17.72572680  6.55175120  4.64980845
  15.80489940  7.39707720  6.95397375
  15.42024330  4.55766820  4.02634920
   9.96068580 10.44137720  7.99443150
  12.18961020 11.94407460  6.26577375
   6.80390100 10.11326140  8.33453760
   5.13394710  8.45330380 10.18324110
   6.68315400  7.13975780  7.84599015
  17.58215250  7.22178880  6.40434150
  17.24715180  4.77008280  4.38068910
  19.57395330  9.62003160  6.91040985
  19.30152630 11.79501960  8.97248040
  18.39040140 12.31552960  6.12996075
  10.05958980 11.64692800  9.12314310
   8.37500460 10.00184680  7.87500960
  12.23856210 12.83248700  7.69184010
  12.20007540 12.96199320  4.94876310
  18.44111910  6.24134200  7.42477305
  18.26197740  8.72386680  6.47955945
  17.70546360  3.99704740  5.79505560
  18.13880310  4.03026580  3.18276480
   6.21524070  8.53984560  8.80576830
   6.71976720  7.38645700  6.14241810
   3.70868340  9.41926640 10.07600145
  19.10760150 11.24191400  7.31186070
  18.72316680 11.93322320  4.47889260
  20.88550230 12.18932980  9.51281130
  10.51972050 10.29304240  5.57789535
   9.78525930 11.84493280  5.99839620
  10.77291090 12.28978260  8.92733940
  10.81142490  8.10231700  7.79767815
  10.53086400  8.56113080  9.49267740
  11.98253340  9.14184220  8.64951705
  14.61598650 11.34502760  6.15985770
  13.61976810 10.18024160  5.25686010
  13.69150530 10.10875460  7.03298130
  12.99592410 13.41865020  7.84631670
  13.05034170 13.13797500  4.51709535
   6.63102330 11.02711940  9.50438700
   6.03894120 10.64516060  7.16867355
   4.74736170  7.01866280 10.30553865
   5.82513600  8.93953560 11.41203645
   8.06099940  6.70566540  8.22027390
   5.68922160  6.07115760  8.15090475
   7.51266810  7.86683620  5.72339940
   5.86554900  7.60018680  5.63248065
   3.70297080 10.37108860 10.43241315
   3.02862720  9.30058660  9.32929005
  17.14314120  7.18690780  3.96039225
  18.78553770  6.65438220  4.35579510
  18.39466470  5.29874660  7.16244435
  15.23111940  8.05648920  6.28540320
  15.76817880  7.82643960  7.96659360
  15.30108510  6.41876180  6.98946375
  15.14008440  3.49549580  3.95664150
  15.14304750  5.04117920  3.07591620
  14.80747320  5.01602320  4.81737510
  17.78559510  3.03023800  5.76131520
  17.74239720  3.94967520  2.30178600
  20.23385640  9.04437980  8.11899765
  20.52540060  9.61214000  5.75970840
  18.47760570 13.03811380  9.07179825
  18.81204360 10.73464800  9.89984640
  16.90036710 12.29728820  6.24551115
  18.90038100 13.69086080  6.40292655
  18.23347620 11.15908140  4.03605750
  19.67335860 12.00064400  4.12180020
  21.52721310 11.44708020  9.78293055
  21.39478980 12.97161920  9.10700235
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  163657

 maximum and minimum number of plane-waves per node :    163657   163657

 maximum number of plane-waves:    163657
 maximum index in each direction: 
   IXMAX=   48   IYMAX=   32   IZMAX=   24
   IXMIN=  -48   IYMIN=  -32   IZMIN=  -24

 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   196 to avoid them
 WARNING: aliasing errors must be expected set NGY to   140 to avoid them
 WARNING: aliasing errors must be expected set NGZ to    98 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  1508467. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7989. kBytes
   fftplans  :     324100. kBytes
   grid      :     807441. kBytes
   one-center:        221. kBytes
   wavefun   :     338716. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 97   NGY = 65   NGZ = 49
  (NGX  =300   NGY  =196   NGZ  =160)
  gives a total of 308945 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     184.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         2397
 Maximum index for augmentation-charges         4250 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.085
 Maximum number of real-space cells 2x 3x 4
 Maximum number of reciprocal cells 4x 3x 2



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



 eigenvalue-minimisations  :   306
 total energy-change (2. order) : 0.1617859E+04  (-0.4227178E+04)
 number of electron     184.0000000 magnetization 
 augmentation part      184.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -19969.59238636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.63494840
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =        -0.03036650
  eigenvalues    EBANDS =      -933.02246213
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1617.85862312 eV

  energy without entropy =     1617.88898962  energy(sigma->0) =     1617.86874529


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




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



 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.1321154E+04  (-0.1243845E+04)
 number of electron     184.0000000 magnetization 
 augmentation part      184.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -19969.59238636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.63494840
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.04698858
  eigenvalues    EBANDS =     -2254.25411168
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       296.70432865 eV

  energy without entropy =      296.65734007  energy(sigma->0) =      296.68866579


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




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



 eigenvalue-minimisations  :   364
 total energy-change (2. order) :-0.6547441E+03  (-0.6510350E+03)
 number of electron     184.0000000 magnetization 
 augmentation part      184.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -19969.59238636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.63494840
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.01962519
  eigenvalues    EBANDS =     -2908.97081821
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -358.03974128 eV

  energy without entropy =     -358.05936647  energy(sigma->0) =     -358.04628301


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




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



 eigenvalue-minimisations  :   316
 total energy-change (2. order) :-0.7544099E+02  (-0.7512762E+02)
 number of electron     184.0000000 magnetization 
 augmentation part      184.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -19969.59238636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.63494840
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.03034313
  eigenvalues    EBANDS =     -2984.42253010
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -433.48073523 eV

  energy without entropy =     -433.51107835  energy(sigma->0) =     -433.49084960


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




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



 eigenvalue-minimisations  :   332
 total energy-change (2. order) :-0.1711086E+01  (-0.1708379E+01)
 number of electron     183.9999972 magnetization 
 augmentation part        8.2936867 magnetization 

 Broyden mixing:
  rms(total) = 0.42653E+01    rms(broyden)= 0.42627E+01
  rms(prec ) = 0.44256E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -19969.59238636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.63494840
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.03058343
  eigenvalues    EBANDS =     -2986.13385597
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -435.19182080 eV

  energy without entropy =     -435.22240422  energy(sigma->0) =     -435.20201527


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




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



 eigenvalue-minimisations  :   308
 total energy-change (2. order) : 0.4606732E+02  (-0.1503458E+02)
 number of electron     183.9999977 magnetization 
 augmentation part        6.3960744 magnetization 

 Broyden mixing:
  rms(total) = 0.20822E+01    rms(broyden)= 0.20814E+01
  rms(prec ) = 0.21201E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1495
  1.1495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20396.41184510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       448.98086110
  PAW double counting   =     10126.65815086    -9981.17413912
  entropy T*S    EENTRO =         0.04343518
  eigenvalues    EBANDS =     -2533.48160974
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -389.12450371 eV

  energy without entropy =     -389.16793889  energy(sigma->0) =     -389.13898210


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




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



 eigenvalue-minimisations  :   340
 total energy-change (2. order) : 0.3517424E+01  (-0.1244148E+01)
 number of electron     183.9999976 magnetization 
 augmentation part        6.1014248 magnetization 

 Broyden mixing:
  rms(total) = 0.10419E+01    rms(broyden)= 0.10417E+01
  rms(prec ) = 0.10670E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2885
  1.2885  1.2885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20536.69502131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       457.20266385
  PAW double counting   =     15030.84368217   -14886.07955968
  entropy T*S    EENTRO =         0.04475352
  eigenvalues    EBANDS =     -2397.18424184
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -385.60708018 eV

  energy without entropy =     -385.65183370  energy(sigma->0) =     -385.62199802


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




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



 eigenvalue-minimisations  :   332
 total energy-change (2. order) : 0.1447935E+01  (-0.2440736E+00)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1980465 magnetization 

 Broyden mixing:
  rms(total) = 0.43087E+00    rms(broyden)= 0.43080E+00
  rms(prec ) = 0.44961E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4705
  2.2645  1.0735  1.0735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20607.39397655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       461.20222619
  PAW double counting   =     17253.68211561   -17109.12674931
  entropy T*S    EENTRO =         0.02981403
  eigenvalues    EBANDS =     -2328.81321850
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -384.15914541 eV

  energy without entropy =     -384.18895944  energy(sigma->0) =     -384.16908342


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




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



 eigenvalue-minimisations  :   324
 total energy-change (2. order) : 0.5511320E+00  (-0.9961435E-01)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1686752 magnetization 

 Broyden mixing:
  rms(total) = 0.10987E+00    rms(broyden)= 0.10971E+00
  rms(prec ) = 0.12952E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3433
  2.3022  1.1237  0.9737  0.9737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20687.91564258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       465.38360683
  PAW double counting   =     18922.75307537   -18778.49878489
  entropy T*S    EENTRO =         0.02044999
  eigenvalues    EBANDS =     -2251.61136123
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.60801339 eV

  energy without entropy =     -383.62846338  energy(sigma->0) =     -383.61483006


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




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



 eigenvalue-minimisations  :   332
 total energy-change (2. order) : 0.7467089E-01  (-0.1457214E-01)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1585560 magnetization 

 Broyden mixing:
  rms(total) = 0.77621E-01    rms(broyden)= 0.77502E-01
  rms(prec ) = 0.93566E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2704
  2.2397  1.3814  1.0312  1.0312  0.6684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20706.10587343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       465.92316377
  PAW double counting   =     19009.42829358   -18865.14099946
  entropy T*S    EENTRO =         0.04319292
  eigenvalues    EBANDS =     -2233.94176299
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.53334250 eV

  energy without entropy =     -383.57653543  energy(sigma->0) =     -383.54774014


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




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



 eigenvalue-minimisations  :   324
 total energy-change (2. order) : 0.2359615E-01  (-0.3627916E-02)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1550900 magnetization 

 Broyden mixing:
  rms(total) = 0.53938E-01    rms(broyden)= 0.53885E-01
  rms(prec ) = 0.69573E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3545
  2.0797  2.0797  1.1871  1.1871  0.9836  0.6099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20719.03665461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.16889642
  PAW double counting   =     18993.82887897   -18849.48527954
  entropy T*S    EENTRO =         0.04523910
  eigenvalues    EBANDS =     -2221.29146981
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.50974635 eV

  energy without entropy =     -383.55498545  energy(sigma->0) =     -383.52482605


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




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



 eigenvalue-minimisations  :   316
 total energy-change (2. order) : 0.1445022E-01  (-0.1198561E-01)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1547587 magnetization 

 Broyden mixing:
  rms(total) = 0.54450E-01    rms(broyden)= 0.54309E-01
  rms(prec ) = 0.65384E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2959
  2.2371  2.2371  1.1704  1.1704  0.9044  0.9044  0.4475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20739.88184981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.56822667
  PAW double counting   =     18985.39829558   -18840.98368657
  entropy T*S    EENTRO =         0.04548547
  eigenvalues    EBANDS =     -2200.90241058
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.49529613 eV

  energy without entropy =     -383.54078160  energy(sigma->0) =     -383.51045795


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




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



 eigenvalue-minimisations  :   316
 total energy-change (2. order) : 0.9599990E-02  (-0.1917489E-02)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1526128 magnetization 

 Broyden mixing:
  rms(total) = 0.36562E-01    rms(broyden)= 0.36519E-01
  rms(prec ) = 0.46679E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2241
  2.2587  2.2587  1.2130  1.2130  1.0377  0.6177  0.5970  0.5970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20748.31253080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.72164954
  PAW double counting   =     18983.11937824   -18838.69084558
  entropy T*S    EENTRO =         0.04796737
  eigenvalues    EBANDS =     -2192.63195803
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.48569614 eV

  energy without entropy =     -383.53366351  energy(sigma->0) =     -383.50168526


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




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



 eigenvalue-minimisations  :   332
 total energy-change (2. order) :-0.2750520E-02  (-0.2859034E-02)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1507384 magnetization 

 Broyden mixing:
  rms(total) = 0.35676E-01    rms(broyden)= 0.35481E-01
  rms(prec ) = 0.43702E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2588
  2.7248  2.7248  1.0885  1.0885  1.0011  1.0011  0.8316  0.4346  0.4346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20753.60050726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.79613371
  PAW double counting   =     18976.01208124   -18831.57457689
  entropy T*S    EENTRO =         0.04813339
  eigenvalues    EBANDS =     -2187.43035396
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.48844666 eV

  energy without entropy =     -383.53658005  energy(sigma->0) =     -383.50449112


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




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



 eigenvalue-minimisations  :   292
 total energy-change (2. order) :-0.4590750E-03  (-0.1114988E-02)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1503550 magnetization 

 Broyden mixing:
  rms(total) = 0.17440E-01    rms(broyden)= 0.17417E-01
  rms(prec ) = 0.23855E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2775
  3.1155  2.5184  1.1083  1.1083  1.1071  1.0973  1.0973  0.7457  0.4385  0.4385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20764.92529115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.95042115
  PAW double counting   =     18950.35525456   -18805.88836715
  entropy T*S    EENTRO =         0.04938553
  eigenvalues    EBANDS =     -2176.29095178
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.48890573 eV

  energy without entropy =     -383.53829126  energy(sigma->0) =     -383.50536758


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




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



 eigenvalue-minimisations  :   316
 total energy-change (2. order) :-0.9277104E-02  (-0.6615206E-03)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1484068 magnetization 

 Broyden mixing:
  rms(total) = 0.11750E-01    rms(broyden)= 0.11706E-01
  rms(prec ) = 0.17134E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3345
  3.5375  2.4457  1.9048  1.0239  1.0239  1.1062  1.0556  1.0556  0.6524  0.4370
  0.4370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20772.00179495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.03433698
  PAW double counting   =     18946.42913860   -18801.96275150
  entropy T*S    EENTRO =         0.05132863
  eigenvalues    EBANDS =     -2169.30908371
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.49818284 eV

  energy without entropy =     -383.54951146  energy(sigma->0) =     -383.51529238


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




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



 eigenvalue-minimisations  :   292
 total energy-change (2. order) :-0.1392339E-01  (-0.5035069E-03)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1480688 magnetization 

 Broyden mixing:
  rms(total) = 0.22523E-01    rms(broyden)= 0.22457E-01
  rms(prec ) = 0.25962E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2831
  3.8177  2.4597  1.8260  0.9804  0.9804  1.1206  1.1206  0.8469  0.8469  0.5202
  0.4385  0.4385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20779.86201485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.08325452
  PAW double counting   =     18934.30738957   -18789.83774000
  entropy T*S    EENTRO =         0.05120147
  eigenvalues    EBANDS =     -2161.51484006
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.51210623 eV

  energy without entropy =     -383.56330770  energy(sigma->0) =     -383.52917339


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




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



 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.1573753E-02  (-0.2364348E-03)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1485179 magnetization 

 Broyden mixing:
  rms(total) = 0.87956E-02    rms(broyden)= 0.87370E-02
  rms(prec ) = 0.11095E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2896
  4.1640  2.4535  1.9596  0.9732  0.9732  1.1621  1.1621  0.8995  0.8664  0.8664
  0.4300  0.4300  0.4250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20781.66194924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.09632389
  PAW double counting   =     18930.71246697   -18786.24017647
  entropy T*S    EENTRO =         0.05189673
  eigenvalues    EBANDS =     -2159.73288497
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.51367998 eV

  energy without entropy =     -383.56557672  energy(sigma->0) =     -383.53097889


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




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



 eigenvalue-minimisations  :   268
 total energy-change (2. order) :-0.5514967E-02  (-0.1017828E-03)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1481470 magnetization 

 Broyden mixing:
  rms(total) = 0.79711E-02    rms(broyden)= 0.79617E-02
  rms(prec ) = 0.99390E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3780
  4.9827  2.5068  2.2574  1.2340  1.2340  1.1015  1.1015  1.0752  0.8339  0.8339
  0.8279  0.4288  0.4288  0.4460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20784.16279627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.11046957
  PAW double counting   =     18930.41152172   -18785.93815005
  entropy T*S    EENTRO =         0.05159791
  eigenvalues    EBANDS =     -2157.25248093
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.51919495 eV

  energy without entropy =     -383.57079286  energy(sigma->0) =     -383.53639425


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




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



 eigenvalue-minimisations  :   308
 total energy-change (2. order) :-0.8366511E-02  (-0.1012140E-03)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1481274 magnetization 

 Broyden mixing:
  rms(total) = 0.59706E-02    rms(broyden)= 0.59219E-02
  rms(prec ) = 0.71617E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3892
  5.5123  2.6148  2.3445  1.3814  1.2224  1.2224  1.0640  1.0640  0.8554  0.8554
  0.7083  0.7083  0.4284  0.4284  0.4274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20787.11586480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.11536126
  PAW double counting   =     18930.67193169   -18786.19655885
  entropy T*S    EENTRO =         0.05209456
  eigenvalues    EBANDS =     -2154.31516843
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.52756146 eV

  energy without entropy =     -383.57965602  energy(sigma->0) =     -383.54492631


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




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



 eigenvalue-minimisations  :   316
 total energy-change (2. order) :-0.4487761E-02  (-0.4083530E-04)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1482165 magnetization 

 Broyden mixing:
  rms(total) = 0.44538E-02    rms(broyden)= 0.44298E-02
  rms(prec ) = 0.53740E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4756
  6.3308  2.9653  2.4111  1.9071  1.1908  1.1908  1.0418  1.0418  0.9947  0.9947
  0.7900  0.7900  0.6844  0.4286  0.4286  0.4195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20788.24567327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.11238927
  PAW double counting   =     18931.37648356   -18786.90038162
  entropy T*S    EENTRO =         0.05152404
  eigenvalues    EBANDS =     -2153.18703431
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.53204922 eV

  energy without entropy =     -383.58357326  energy(sigma->0) =     -383.54922390


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




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



 eigenvalue-minimisations  :   308
 total energy-change (2. order) :-0.5815881E-02  (-0.4120106E-04)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1484350 magnetization 

 Broyden mixing:
  rms(total) = 0.22919E-02    rms(broyden)= 0.22823E-02
  rms(prec ) = 0.27155E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4968
  6.8928  3.2272  2.4122  1.5517  1.5517  1.2115  1.2115  0.9052  0.9052  0.9979
  0.9979  0.8936  0.7038  0.7038  0.4283  0.4283  0.4221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20789.15273589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.10366620
  PAW double counting   =     18933.90616698   -18789.42954913
  entropy T*S    EENTRO =         0.05161081
  eigenvalues    EBANDS =     -2152.27766718
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.53786510 eV

  energy without entropy =     -383.58947591  energy(sigma->0) =     -383.55506871


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




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



 eigenvalue-minimisations  :   316
 total energy-change (2. order) :-0.1945782E-02  (-0.9243347E-05)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1482810 magnetization 

 Broyden mixing:
  rms(total) = 0.22033E-02    rms(broyden)= 0.22026E-02
  rms(prec ) = 0.25742E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5336
  7.1610  3.5048  2.1628  2.1628  1.7735  1.3046  1.1692  1.1692  0.9924  0.9924
  0.8896  0.8896  0.7235  0.7235  0.7076  0.4286  0.4286  0.4204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20789.55756274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.10314624
  PAW double counting   =     18934.58764188   -18790.11122115
  entropy T*S    EENTRO =         0.05154929
  eigenvalues    EBANDS =     -2151.87400751
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.53981089 eV

  energy without entropy =     -383.59136017  energy(sigma->0) =     -383.55699398


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




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



 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.1963305E-02  (-0.1596651E-04)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1481463 magnetization 

 Broyden mixing:
  rms(total) = 0.10507E-02    rms(broyden)= 0.10444E-02
  rms(prec ) = 0.12674E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5421
  7.5339  3.8050  2.2571  2.2571  1.6312  1.3472  1.1415  1.1415  0.9842  0.9842
  0.9683  0.9683  0.8905  0.7298  0.6917  0.6917  0.4286  0.4286  0.4203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20789.66279313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.09934536
  PAW double counting   =     18934.82182744   -18790.34527130
  entropy T*S    EENTRO =         0.05170308
  eigenvalues    EBANDS =     -2151.76722876
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.54177419 eV

  energy without entropy =     -383.59347727  energy(sigma->0) =     -383.55900855


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




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



 eigenvalue-minimisations  :   268
 total energy-change (2. order) :-0.5936603E-03  (-0.2666293E-05)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1481080 magnetization 

 Broyden mixing:
  rms(total) = 0.95474E-03    rms(broyden)= 0.95335E-03
  rms(prec ) = 0.10918E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5479
  7.7726  4.1158  2.4022  2.4022  1.3285  1.3285  1.2190  1.2190  0.9782  0.9782
  1.0466  1.0466  0.9862  0.7303  0.7303  0.6986  0.6986  0.4286  0.4286  0.4205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20789.75357788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.09879966
  PAW double counting   =     18935.00513107   -18790.52871262
  entropy T*S    EENTRO =         0.05173908
  eigenvalues    EBANDS =     -2151.67639027
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.54236785 eV

  energy without entropy =     -383.59410693  energy(sigma->0) =     -383.55961421


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




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



 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.4245901E-03  (-0.1206204E-05)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1481188 magnetization 

 Broyden mixing:
  rms(total) = 0.83023E-03    rms(broyden)= 0.82834E-03
  rms(prec ) = 0.95413E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6167
  8.1272  4.5569  2.5709  2.5709  1.6670  1.6670  1.1681  1.1681  1.0424  1.0424
  1.1657  1.1657  1.0204  0.7989  0.7989  0.7155  0.7155  0.7126  0.4286  0.4286
  0.4204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20789.77156984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.09761955
  PAW double counting   =     18935.08378026   -18790.60735178
  entropy T*S    EENTRO =         0.05175644
  eigenvalues    EBANDS =     -2151.65767019
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.54279244 eV

  energy without entropy =     -383.59454888  energy(sigma->0) =     -383.56004459


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




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



 eigenvalue-minimisations  :   260
 total energy-change (2. order) :-0.4869721E-03  (-0.2972255E-05)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1481796 magnetization 

 Broyden mixing:
  rms(total) = 0.63433E-03    rms(broyden)= 0.63290E-03
  rms(prec ) = 0.72473E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6419
  8.4843  5.0087  2.7860  2.5600  1.7094  1.7094  1.0956  1.0956  1.1897  1.1897
  1.1026  1.1026  0.9626  0.9626  0.9608  0.7061  0.7061  0.7567  0.7567  0.4286
  0.4286  0.4204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20789.81648891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.09688383
  PAW double counting   =     18934.81510099   -18790.33856299
  entropy T*S    EENTRO =         0.05172208
  eigenvalues    EBANDS =     -2151.61257753
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.54327941 eV

  energy without entropy =     -383.59500149  energy(sigma->0) =     -383.56052011


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




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



 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1531324E-03  (-0.5011167E-06)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1481529 magnetization 

 Broyden mixing:
  rms(total) = 0.27334E-03    rms(broyden)= 0.26907E-03
  rms(prec ) = 0.31527E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6424
  8.5852  5.1321  2.9632  2.5316  1.9336  1.9336  1.1155  1.1155  1.1467  1.1467
  0.9993  0.9993  1.1005  1.1005  0.9830  0.7802  0.7802  0.7148  0.7148  0.7203
  0.4286  0.4286  0.4204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20789.83572825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.09713802
  PAW double counting   =     18934.81162548   -18790.33521100
  entropy T*S    EENTRO =         0.05170489
  eigenvalues    EBANDS =     -2151.59360479
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.54343255 eV

  energy without entropy =     -383.59513743  energy(sigma->0) =     -383.56066751


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




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



 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.6271013E-04  (-0.2378031E-06)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1481439 magnetization 

 Broyden mixing:
  rms(total) = 0.23760E-03    rms(broyden)= 0.23696E-03
  rms(prec ) = 0.27891E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6487
  8.6851  5.4383  3.0409  2.5281  1.8732  1.8732  1.2190  1.2190  1.2259  1.2259
  1.1554  1.1554  1.0291  1.0291  0.9381  0.9381  0.7155  0.7155  0.7473  0.7696
  0.7696  0.4286  0.4286  0.4204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20789.83716816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.09709466
  PAW double counting   =     18934.69812403   -18790.22169981
  entropy T*S    EENTRO =         0.05172075
  eigenvalues    EBANDS =     -2151.59220984
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.54349526 eV

  energy without entropy =     -383.59521601  energy(sigma->0) =     -383.56073551


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




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



 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.4681153E-04  (-0.1490786E-06)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1481321 magnetization 

 Broyden mixing:
  rms(total) = 0.10692E-03    rms(broyden)= 0.10661E-03
  rms(prec ) = 0.13561E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6820
  8.6904  5.8124  3.3009  2.4466  2.2977  1.8294  1.8294  1.1272  1.1272  1.1824
  1.1824  1.2149  1.2149  1.0236  1.0236  0.8716  0.8716  0.7124  0.7124  0.8301
  0.7349  0.7349  0.4286  0.4286  0.4204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20789.83964830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.09705321
  PAW double counting   =     18934.69633952   -18790.21994946
  entropy T*S    EENTRO =         0.05172027
  eigenvalues    EBANDS =     -2151.58970043
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.54354207 eV

  energy without entropy =     -383.59526234  energy(sigma->0) =     -383.56078216


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




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



 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.4049035E-04  (-0.1606216E-06)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1481200 magnetization 

 Broyden mixing:
  rms(total) = 0.17591E-03    rms(broyden)= 0.17555E-03
  rms(prec ) = 0.18906E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7121
  8.8050  6.0446  3.8093  2.7322  2.4460  1.8069  1.8069  1.2197  1.2197  1.2131
  1.2131  1.1837  1.1837  1.0399  1.0399  0.9334  0.9334  0.9299  0.7126  0.7126
  0.7656  0.7656  0.7202  0.4286  0.4286  0.4204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20789.84282822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.09717172
  PAW double counting   =     18934.70959862   -18790.23321603
  entropy T*S    EENTRO =         0.05171685
  eigenvalues    EBANDS =     -2151.58666861
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.54358256 eV

  energy without entropy =     -383.59529941  energy(sigma->0) =     -383.56082151


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




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



 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1486444E-04  (-0.7209402E-07)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1481220 magnetization 

 Broyden mixing:
  rms(total) = 0.12328E-03    rms(broyden)= 0.12303E-03
  rms(prec ) = 0.14027E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7011
  8.8027  6.1719  3.8989  2.7055  2.4655  1.8937  1.8937  1.1963  1.1963  1.2666
  1.2666  1.0550  1.0550  1.0745  1.0745  1.0779  1.0779  0.8822  0.8822  0.7139
  0.7139  0.7638  0.7638  0.7602  0.4286  0.4286  0.4204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20789.84425796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.09709069
  PAW double counting   =     18934.67589891   -18790.19948468
  entropy T*S    EENTRO =         0.05170554
  eigenvalues    EBANDS =     -2151.58519304
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.54359742 eV

  energy without entropy =     -383.59530296  energy(sigma->0) =     -383.56083260


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




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



 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.6306615E-05  (-0.4807773E-07)
 number of electron     183.9999975 magnetization 
 augmentation part        6.1481220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14451.01893752
  -Hartree energ DENC   =    -20789.84121265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.09699045
  PAW double counting   =     18934.66027776   -18790.18384407
  entropy T*S    EENTRO =         0.05170608
  eigenvalues    EBANDS =     -2151.58816442
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.54360373 eV

  energy without entropy =     -383.59530980  energy(sigma->0) =     -383.56083909


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.9892  0.7215  0.7089  0.5201
  (the norm of the test charge is              1.0000)
       1 -57.6051       2 -57.5310       3 -57.8929       4 -57.6727       5 -57.6028
       6 -58.0171       7 -93.1813       8 -93.4633       9 -93.3284      10 -93.0532
      11 -93.0042      12 -93.2099      13 -93.5790      14 -93.2269      15 -93.0397
      16 -93.0251      17 -79.4846      18 -79.9439      19 -80.3987      20 -80.1480
      21 -79.5362      22 -79.8635      23 -80.4953      24 -80.2733      25 -72.2310
      26 -72.4054      27 -72.5517      28 -72.0717      29 -72.3603      30 -72.5365
      31 -41.7092      32 -41.6310      33 -43.5400      34 -41.3437      35 -41.2905
      36 -41.3719      37 -41.6813      38 -41.7105      39 -41.6602      40 -44.7534
      41 -44.5698      42 -40.0840      43 -39.9832      44 -40.0485      45 -40.0477
      46 -39.9530      47 -40.0328      48 -43.1092      49 -43.1260      50 -43.2419
      51 -43.2558      52 -41.7968      53 -41.7025      54 -43.6144      55 -41.4284
      56 -41.3724      57 -41.4445      58 -41.8011      59 -41.8528      60 -41.7850
      61 -44.8065      62 -44.7055      63 -40.0223      64 -39.9406      65 -40.0872
      66 -40.0488      67 -40.0256      68 -40.0208      69 -43.1032      70 -43.0924
      71 -43.2228      72 -43.2335
 
 
 
 E-fermi :  -5.3993     XC(G=0):  -1.0434     alpha+bet : -0.5867


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0547      2.00000
      2     -24.9102      2.00000
      3     -24.4902      2.00000
      4     -24.4031      2.00000
      5     -24.2277      2.00000
      6     -24.2192      2.00000
      7     -23.6996      2.00000
      8     -23.6915      2.00000
      9     -20.7346      2.00000
     10     -20.7146      2.00000
     11     -20.5475      2.00000
     12     -20.5269      2.00000
     13     -19.7867      2.00000
     14     -19.7205      2.00000
     15     -17.3053      2.00000
     16     -17.2077      2.00000
     17     -16.8101      2.00000
     18     -16.7257      2.00000
     19     -16.4091      2.00000
     20     -16.3489      2.00000
     21     -13.7557      2.00000
     22     -13.7051      2.00000
     23     -13.4261      2.00000
     24     -13.3375      2.00000
     25     -13.0187      2.00000
     26     -12.9351      2.00000
     27     -12.5236      2.00000
     28     -12.4107      2.00000
     29     -12.3826      2.00000
     30     -12.3629      2.00000
     31     -11.7876      2.00000
     32     -11.7775      2.00000
     33     -11.6526      2.00000
     34     -11.6256      2.00000
     35     -11.5192      2.00000
     36     -11.4906      2.00000
     37     -10.6677      2.00000
     38     -10.6568      2.00000
     39     -10.2881      2.00000
     40     -10.2156      2.00000
     41     -10.0095      2.00000
     42      -9.9728      2.00000
     43      -9.8645      2.00000
     44      -9.8495      2.00000
     45      -9.7846      2.00000
     46      -9.7725      2.00000
     47      -9.6831      2.00000
     48      -9.6151      2.00000
     49      -9.4982      2.00000
     50      -9.4674      2.00000
     51      -9.3844      2.00000
     52      -9.3380      2.00000
     53      -9.2511      2.00000
     54      -9.1980      2.00000
     55      -9.1339      2.00000
     56      -9.1114      2.00000
     57      -8.8360      2.00000
     58      -8.8242      2.00000
     59      -8.7471      2.00000
     60      -8.6632      2.00000
     61      -8.6044      2.00000
     62      -8.5148      2.00000
     63      -8.2890      2.00000
     64      -8.2473      2.00000
     65      -8.1771      2.00000
     66      -8.1631      2.00000
     67      -8.0188      2.00000
     68      -7.9886      2.00000
     69      -7.8388      2.00000
     70      -7.7804      2.00000
     71      -7.6743      2.00000
     72      -7.5964      2.00000
     73      -7.4560      2.00000
     74      -7.3796      2.00000
     75      -7.2931      2.00000
     76      -7.2924      2.00000
     77      -7.2194      2.00000
     78      -7.0796      2.00000
     79      -7.0694      2.00000
     80      -7.0482      2.00000
     81      -6.8806      2.00000
     82      -6.8143      2.00000
     83      -6.7351      2.00000
     84      -6.6383      2.00000
     85      -6.3053      2.00000
     86      -6.2168      2.00000
     87      -6.0381      2.00006
     88      -6.0147      2.00012
     89      -5.6248      2.06762
     90      -5.6223      2.06663
     91      -5.5590      1.97945
     92      -5.5302      1.88613
     93      -0.9108     -0.00000
     94      -0.7211     -0.00000
     95      -0.4994     -0.00000
     96      -0.4790     -0.00000
     97      -0.3081     -0.00000
     98      -0.2718     -0.00000
     99      -0.0979     -0.00000
    100      -0.0500      0.00000
    101       0.0587      0.00000
    102       0.1968      0.00000
    103       0.2311      0.00000
    104       0.2556      0.00000
    105       0.3008      0.00000
    106       0.3530      0.00000
    107       0.4025      0.00000
    108       0.4227      0.00000
    109       0.4795      0.00000
    110       0.4947      0.00000
    111       0.5200      0.00000
    112       0.5837      0.00000
    113       0.5979      0.00000
    114       0.6720      0.00000
    115       0.7018      0.00000
    116       0.7115      0.00000
    117       0.7347      0.00000
    118       0.7827      0.00000
    119       0.8064      0.00000
    120       0.8232      0.00000
    121       0.8598      0.00000
    122       0.8796      0.00000
    123       0.9184      0.00000
    124       0.9241      0.00000
    125       1.0004      0.00000
    126       1.0258      0.00000
    127       1.0585      0.00000
    128       1.0670      0.00000
    129       1.0782      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
 10.181  13.538   0.000  -0.003  -0.001  -0.000   0.010   0.004
 13.538  18.002   0.000  -0.004  -0.002  -0.001   0.014   0.006
  0.000   0.000  -4.317  -0.002   0.003   8.447   0.005  -0.005
 -0.003  -0.004  -0.002  -4.313  -0.001   0.005   8.440   0.002
 -0.001  -0.002   0.003  -0.001  -4.313  -0.005   0.002   8.441
 -0.000  -0.001   8.447   0.005  -0.005 -18.665  -0.009   0.010
  0.010   0.014   0.005   8.440   0.002  -0.009 -18.651  -0.004
  0.004   0.006  -0.005   0.002   8.441   0.010  -0.004 -18.652
 total augmentation occupancy for first ion, spin component:           1
  7.263  -3.078   0.016  -0.194  -0.113   0.002  -0.030  -0.017
 -3.078   1.331  -0.011   0.155   0.083  -0.001   0.017   0.010
  0.016  -0.011   1.593  -0.005   0.004   0.137   0.005  -0.006
 -0.194   0.155  -0.005   1.599  -0.007   0.005   0.128   0.002
 -0.113   0.083   0.004  -0.007   1.593  -0.006   0.002   0.128
  0.002  -0.001   0.137   0.005  -0.006   0.012   0.001  -0.001
 -0.030   0.017   0.005   0.128   0.002   0.001   0.011   0.000
 -0.017   0.010  -0.006   0.002   0.128  -0.001   0.000   0.011


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    12.76275    12.76275    12.76275
  Ewald    3021.81918  5442.69264  5986.49465   976.37828  1039.48874  -850.01827
  Hartree  5103.87137  7467.94543  8218.01951   744.40587   875.90610  -811.22490
  E(xc)    -724.01630  -723.55676  -724.03502     0.71810     0.39593     0.01075
  Local  -10106.05530-14873.10190-16209.34444 -1678.02124 -1902.13611  1674.00095
  n-local   -63.39707   -63.62152   -66.42333     0.28967     0.65855     1.15616
  augment    10.06174     9.32103    11.91960    -2.14271    -0.62245    -0.50090
  Kinetic  2733.80791  2716.42043  2758.79043   -41.50061   -13.75374   -13.14668
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -11.1457314    -11.1379053    -11.8158506      0.1273655     -0.0629841      0.2771109
  in kB       -1.9841598     -1.9827666     -2.1034542      0.0226736     -0.0112124      0.0493312
  external PRESSURE =      -2.0234602 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     9000.00
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 15.000000000     0.000000000  0.000000000  0.066666667

  length of vectors
    30.000000000 20.000000000 15.000000000     0.033333333  0.050000000  0.066666667


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.846E+02 -.155E+02 0.116E+03   -.832E+02 0.153E+02 -.113E+03   -.137E+01 0.170E+00 -.336E+01   0.410E-03 0.112E-03 -.937E-04
   -.300E+02 0.125E+03 -.760E+02   0.282E+02 -.122E+03 0.752E+02   0.172E+01 -.246E+01 0.789E+00   0.536E-03 0.488E-04 0.916E-04
   -.543E+02 0.146E+02 0.422E+02   0.520E+02 -.128E+02 -.418E+02   0.223E+01 -.178E+01 -.366E+00   0.374E-03 0.702E-04 -.488E-04
   -.606E+02 -.100E+02 0.121E+03   0.594E+02 0.853E+01 -.118E+03   0.112E+01 0.148E+01 -.326E+01   0.607E-04 0.192E-03 0.336E-04
   0.935E+02 0.362E+02 -.641E+02   -.905E+02 -.363E+02 0.632E+02   -.307E+01 0.122E+00 0.837E+00   0.162E-03 0.142E-03 0.400E-04
   0.120E+03 0.856E+02 0.705E+02   -.117E+03 -.854E+02 -.697E+02   -.294E+01 -.222E+00 -.845E+00   0.125E-03 0.108E-03 0.329E-04
   0.778E+01 0.211E+02 -.145E+01   -.416E+01 -.213E+02 0.139E+01   -.357E+01 0.179E+00 0.565E-01   0.656E-03 0.202E-03 0.206E-04
   -.718E+00 -.228E+02 0.579E+02   0.126E+01 0.195E+02 -.588E+02   -.517E+00 0.333E+01 0.848E+00   0.369E-03 0.477E-04 0.464E-04
   0.172E+03 -.127E+03 -.123E+02   -.175E+03 0.129E+03 0.129E+02   0.236E+01 -.203E+01 -.608E+00   0.454E-03 0.109E-02 -.275E-03
   0.898E+02 0.757E+02 -.134E+03   -.902E+02 -.766E+02 0.137E+03   0.401E+00 0.870E+00 -.222E+01   -.178E-03 -.325E-03 0.888E-03
   0.607E+02 0.183E+03 -.161E+02   -.601E+02 -.185E+03 0.155E+02   -.547E+00 0.237E+01 0.697E+00   0.376E-03 -.905E-03 -.362E-03
   0.730E+01 0.343E+02 0.677E+01   -.953E+01 -.366E+02 -.702E+01   0.224E+01 0.236E+01 0.253E+00   0.565E-04 0.996E-04 0.526E-04
   0.161E+02 0.492E+02 0.756E+02   -.185E+02 -.472E+02 -.765E+02   0.246E+01 -.200E+01 0.944E+00   0.770E-04 0.118E-03 0.169E-03
   -.226E+03 0.138E+02 -.189E+02   0.230E+03 -.138E+02 0.197E+02   -.334E+01 0.193E-02 -.851E+00   -.502E-04 0.896E-03 0.706E-04
   -.120E+02 -.722E+02 -.132E+03   0.110E+02 0.727E+02 0.135E+03   0.824E+00 -.544E+00 -.234E+01   0.437E-03 0.583E-05 -.435E-03
   -.830E+01 -.172E+03 0.181E+02   0.751E+01 0.174E+03 -.192E+02   0.851E+00 -.154E+01 0.812E+00   0.386E-03 -.474E-03 -.317E-03
   0.106E+03 -.186E+03 -.275E+03   -.131E+03 0.185E+03 0.303E+03   0.251E+02 0.150E+01 -.286E+02   0.651E-03 0.218E-03 0.149E-03
   0.141E+03 -.387E+01 0.485E+02   -.140E+03 -.608E+01 -.595E+02   -.104E+01 0.993E+01 0.110E+02   0.103E-02 0.638E-03 -.212E-03
   -.186E+02 -.248E+03 -.159E+03   -.107E+02 0.241E+03 0.176E+03   0.293E+02 0.778E+01 -.171E+02   0.508E-03 0.207E-04 0.415E-04
   0.724E+02 -.229E+03 0.239E+03   -.108E+03 0.240E+03 -.246E+03   0.355E+02 -.117E+02 0.708E+01   0.510E-03 -.128E-03 -.147E-04
   -.215E+03 0.141E+03 -.254E+03   0.233E+03 -.123E+03 0.283E+03   -.179E+02 -.173E+02 -.290E+02   0.763E-04 0.197E-03 0.123E-03
   -.826E+02 -.566E+02 0.220E+02   0.703E+02 0.677E+02 -.283E+02   0.123E+02 -.111E+02 0.636E+01   0.310E-03 0.838E-03 0.802E-04
   -.914E+02 0.250E+03 -.141E+03   0.963E+02 -.225E+03 0.166E+03   -.482E+01 -.246E+02 -.251E+02   0.784E-04 0.189E-03 0.233E-03
   -.201E+03 0.180E+03 0.204E+03   0.234E+03 -.190E+03 -.190E+03   -.334E+02 0.104E+02 -.142E+02   -.246E-04 0.170E-03 -.315E-04
   0.127E+03 0.628E+02 -.540E+02   -.127E+03 -.644E+02 0.547E+02   -.297E+00 0.156E+01 -.648E+00   0.526E-03 -.497E-04 0.105E-03
   0.100E+03 0.131E+03 0.161E+03   -.980E+02 -.147E+03 -.159E+03   -.239E+01 0.153E+02 -.261E+01   0.127E-03 -.135E-03 -.700E-03
   0.206E+03 -.309E+02 -.700E+02   -.206E+03 0.213E+02 0.793E+02   -.313E+00 0.962E+01 -.931E+01   -.636E-03 0.328E-03 0.696E-04
   -.106E+03 -.930E+02 -.408E+02   0.106E+03 0.939E+02 0.407E+02   -.591E+00 -.943E+00 0.330E+00   0.208E-03 0.312E-03 -.226E-03
   -.794E+02 -.125E+03 0.177E+03   0.713E+02 0.139E+03 -.177E+03   0.805E+01 -.139E+02 0.291E+00   -.158E-03 0.245E-03 0.228E-03
   -.171E+03 -.912E+02 -.125E+03   0.161E+03 0.949E+02 0.135E+03   0.103E+02 -.365E+01 -.104E+02   -.312E-03 0.280E-04 -.125E-03
   0.188E+02 0.433E+02 0.689E+02   -.190E+02 -.471E+02 -.725E+02   0.116E+00 0.384E+01 0.360E+01   0.101E-03 0.290E-04 -.313E-04
   0.645E+02 -.536E+02 0.447E+02   -.681E+02 0.571E+02 -.463E+02   0.359E+01 -.352E+01 0.162E+01   0.936E-04 0.215E-04 -.214E-04
   -.399E+02 -.847E+02 -.284E+02   0.457E+02 0.901E+02 0.269E+02   -.581E+01 -.539E+01 0.144E+01   0.979E-04 0.172E-04 0.689E-05
   0.145E+01 0.713E+02 0.273E+02   -.193E+01 -.753E+02 -.308E+02   0.481E+00 0.404E+01 0.351E+01   0.131E-03 0.164E-04 0.174E-04
   0.118E+02 0.434E+02 -.717E+02   -.136E+02 -.452E+02 0.764E+02   0.185E+01 0.179E+01 -.474E+01   0.138E-03 0.609E-05 0.456E-04
   -.544E+02 0.149E+02 -.299E+02   0.596E+02 -.139E+02 0.305E+02   -.522E+01 -.102E+01 -.653E+00   0.980E-04 0.119E-04 0.247E-04
   -.530E+02 -.335E+02 0.759E+01   0.577E+02 0.361E+02 -.763E+01   -.469E+01 -.262E+01 0.396E-01   0.864E-04 0.488E-05 -.796E-05
   -.163E+01 0.340E+02 0.640E+02   0.146E+01 -.370E+02 -.685E+02   0.173E+00 0.300E+01 0.444E+01   0.859E-04 0.299E-04 -.650E-05
   -.116E+02 0.355E+02 -.412E+02   0.118E+02 -.389E+02 0.455E+02   -.191E+00 0.337E+01 -.422E+01   0.895E-04 0.338E-04 -.101E-04
   -.742E+02 -.907E+02 -.355E+02   0.806E+02 0.958E+02 0.370E+02   -.637E+01 -.509E+01 -.152E+01   0.193E-04 -.588E-04 -.363E-05
   -.740E+02 -.474E+02 0.708E+02   0.812E+02 0.491E+02 -.747E+02   -.714E+01 -.165E+01 0.387E+01   0.736E-04 -.429E-04 0.158E-04
   0.293E+02 -.470E+02 -.378E+02   -.296E+02 0.489E+02 0.402E+02   0.309E+00 -.192E+01 -.241E+01   0.874E-04 0.186E-03 0.560E-04
   0.514E+02 -.357E+02 0.375E+02   -.530E+02 0.368E+02 -.399E+02   0.158E+01 -.110E+01 0.242E+01   -.317E-05 0.154E-03 -.122E-03
   0.320E+02 0.505E+02 -.233E+02   -.328E+02 -.535E+02 0.236E+02   0.820E+00 0.299E+01 -.286E+00   -.392E-04 -.173E-03 0.969E-04
   0.185E+01 -.340E+01 -.554E+02   -.405E+00 0.439E+01 0.580E+02   -.144E+01 -.989E+00 -.256E+01   0.112E-03 0.132E-04 0.214E-03
   -.188E+02 0.491E+02 -.138E+02   0.216E+02 -.500E+02 0.146E+02   -.284E+01 0.909E+00 -.780E+00   0.177E-03 -.120E-03 0.241E-04
   0.392E+02 0.563E+02 -.505E+01   -.412E+02 -.586E+02 0.568E+01   0.205E+01 0.225E+01 -.629E+00   -.298E-04 -.182E-03 -.200E-04
   -.356E+02 -.111E+02 0.612E+02   0.413E+02 0.144E+02 -.642E+02   -.565E+01 -.331E+01 0.299E+01   0.168E-03 0.620E-04 -.167E-03
   0.829E+02 0.107E+01 0.624E+02   -.889E+02 0.340E+00 -.660E+02   0.602E+01 -.141E+01 0.364E+01   -.124E-03 0.144E-04 -.180E-03
   0.331E+02 -.777E+02 -.371E+02   -.332E+02 0.845E+02 0.397E+02   0.700E-01 -.674E+01 -.262E+01   -.871E-04 0.284E-03 0.974E-04
   0.830E+02 0.403E+01 0.468E+02   -.879E+02 -.491E+01 -.521E+02   0.487E+01 0.885E+00 0.524E+01   -.282E-03 0.212E-04 -.181E-03
   0.205E+02 -.352E+02 0.668E+02   -.232E+02 0.383E+02 -.701E+02   0.273E+01 -.306E+01 0.329E+01   0.190E-04 0.579E-04 0.571E-05
   -.819E+02 -.508E+01 0.435E+02   0.870E+02 0.560E+01 -.449E+02   -.506E+01 -.516E+00 0.143E+01   -.808E-05 0.515E-04 0.175E-04
   -.306E+02 0.101E+03 -.195E+02   0.304E+02 -.108E+03 0.175E+02   0.257E+00 0.781E+01 0.200E+01   0.262E-05 0.336E-04 0.148E-04
   0.431E+02 -.212E+02 0.290E+02   -.460E+02 0.244E+02 -.323E+02   0.282E+01 -.323E+01 0.322E+01   0.556E-04 0.387E-04 0.229E-05
   0.163E+02 -.101E+02 -.731E+02   -.165E+02 0.122E+02 0.780E+02   0.196E+00 -.210E+01 -.496E+01   0.439E-04 0.351E-04 0.132E-04
   0.471E+02 0.595E+02 -.201E+02   -.496E+02 -.642E+02 0.203E+02   0.248E+01 0.474E+01 -.229E+00   0.463E-04 0.317E-04 0.172E-04
   0.377E+02 0.747E+02 0.155E+02   -.391E+02 -.799E+02 -.158E+02   0.142E+01 0.518E+01 0.339E+00   0.335E-04 0.176E-04 0.879E-05
   0.367E+02 -.851E+01 0.671E+02   -.381E+02 0.108E+02 -.717E+02   0.142E+01 -.234E+01 0.459E+01   0.286E-04 0.431E-04 -.123E-04
   0.589E+02 0.171E+01 -.247E+02   -.620E+02 0.510E+00 0.285E+02   0.304E+01 -.223E+01 -.386E+01   0.321E-04 0.355E-04 0.201E-04
   -.210E+02 0.126E+03 -.138E+02   0.218E+02 -.134E+03 0.137E+02   -.774E+00 0.826E+01 0.905E-01   0.396E-05 0.105E-03 0.374E-04
   0.165E+02 0.296E+02 0.111E+03   -.197E+02 -.304E+02 -.118E+03   0.317E+01 0.812E+00 0.762E+01   -.165E-04 0.247E-04 -.354E-04
   -.557E+02 0.217E+02 -.397E+02   0.571E+02 -.230E+02 0.422E+02   -.136E+01 0.126E+01 -.248E+01   -.303E-04 0.143E-03 -.218E-04
   -.684E+02 0.228E+01 0.333E+02   0.704E+02 -.230E+01 -.357E+02   -.196E+01 0.142E-01 0.237E+01   -.904E-04 0.140E-03 0.431E-04
   0.117E+02 -.505E+02 -.262E+02   -.133E+02 0.530E+02 0.265E+02   0.169E+01 -.254E+01 -.260E+00   0.105E-03 -.984E-04 -.686E-04
   0.233E+01 0.147E+02 -.515E+02   -.335E+01 -.169E+02 0.535E+02   0.103E+01 0.219E+01 -.194E+01   0.760E-04 0.860E-04 -.108E-03
   0.259E+02 -.315E+02 0.118E+01   -.289E+02 0.314E+02 -.936E+00   0.300E+01 0.266E-01 -.235E+00   0.190E-03 -.415E-04 -.452E-04
   -.227E+02 -.637E+02 0.629E+00   0.237E+02 0.665E+02 -.801E-01   -.103E+01 -.285E+01 -.537E+00   -.116E-05 -.198E-03 -.266E-04
   0.202E+02 0.343E+02 0.650E+02   -.237E+02 -.397E+02 -.682E+02   0.351E+01 0.538E+01 0.318E+01   0.189E-03 0.320E-03 0.221E-03
   -.888E+02 -.240E+02 0.528E+02   0.955E+02 0.245E+02 -.554E+02   -.668E+01 -.566E+00 0.258E+01   -.403E-03 -.334E-04 0.209E-03
   -.777E+02 0.419E+02 -.380E+02   0.823E+02 -.471E+02 0.400E+02   -.451E+01 0.523E+01 -.201E+01   -.225E-03 0.202E-03 -.121E-03
   -.668E+02 -.725E+02 0.136E+02   0.704E+02 0.781E+02 -.164E+02   -.357E+01 -.557E+01 0.278E+01   -.197E-03 -.239E-03 0.706E-04
 -----------------------------------------------------------------------------------------------
   -.431E+02 0.226E+02 0.912E+02   0.313E-12 -.213E-12 -.149E-12   0.430E+02 -.226E+02 -.912E+02   0.799E-02 0.539E-02 -.279E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     10.53342     11.10188      6.32834        -0.020321     -0.010518      0.011156
     10.91128      8.92215      8.52518        -0.009510      0.001813      0.000719
     13.66280     10.79208      6.17141        -0.014623      0.003067      0.004200
     17.72573      6.55175      4.64981        -0.004457     -0.006786     -0.005841
     15.80490      7.39708      6.95397        -0.008001     -0.004107     -0.004569
     15.42024      4.55767      4.02635        -0.000692     -0.006247      0.001848
      9.96069     10.44138      7.99443         0.049275      0.010005     -0.004644
     12.18961     11.94407      6.26577         0.028175      0.003927     -0.010141
      6.80390     10.11326      8.33454         0.034431      0.028861     -0.018188
      5.13395      8.45330     10.18324         0.001442     -0.013921      0.019817
      6.68315      7.13976      7.84599         0.010399     -0.025675      0.003477
     17.58215      7.22179      6.40434         0.018100      0.041926     -0.002629
     17.24715      4.77008      4.38069         0.006311      0.014715      0.005369
     19.57395      9.62003      6.91041        -0.017015      0.030640     -0.053275
     19.30153     11.79502      8.97248        -0.220218     -0.093653     -0.146064
     18.39040     12.31553      6.12996         0.062582     -0.022427     -0.270684
     10.05959     11.64693      9.12314        -0.006250     -0.009595      0.002863
      8.37500     10.00185      7.87501        -0.077429     -0.017715      0.007051
     12.23856     12.83249      7.69184        -0.011669     -0.001180      0.003560
     12.20008     12.96199      4.94876        -0.008778      0.002189      0.005668
     18.44112      6.24134      7.42477         0.003232     -0.010594      0.009546
     18.26198      8.72387      6.47956        -0.015068     -0.046748      0.006817
     17.70546      3.99705      5.79506        -0.005384      0.002050     -0.004379
     18.13880      4.03027      3.18276         0.002304      0.005696     -0.012696
      6.21524      8.53985      8.80577        -0.004249     -0.011653     -0.000107
      6.71977      7.38646      6.14242        -0.004245      0.003861     -0.014222
      3.70868      9.41927     10.07600        -0.008254      0.004822     -0.003875
     19.10760     11.24191      7.31186         0.079095     -0.005184      0.224496
     18.72317     11.93322      4.47889        -0.075075      0.036878      0.157478
     20.88550     12.18933      9.51281         0.148727      0.037832      0.029078
     10.51972     10.29304      5.57790         0.001718      0.002867      0.002261
      9.78526     11.84493      5.99840        -0.001961     -0.001098     -0.001692
     10.77291     12.28978      8.92734         0.005751      0.002755     -0.003737
     10.81142      8.10232      7.79768         0.000003     -0.002971      0.000544
     10.53086      8.56113      9.49268         0.001313     -0.003584      0.003015
     11.98253      9.14184      8.64952         0.000384      0.000955     -0.000481
     14.61599     11.34503      6.15986         0.003410      0.003245      0.000323
     13.61977     10.18024      5.25686         0.001326      0.001303      0.000405
     13.69151     10.10875      7.03298         0.001301      0.000742     -0.000196
     12.99592     13.41865      7.84632         0.002906      0.005971     -0.001077
     13.05034     13.13798      4.51710         0.002047     -0.002192     -0.000684
      6.63102     11.02712      9.50439        -0.000045     -0.004196     -0.003174
      6.03894     10.64516      7.16867         0.001402     -0.002275      0.001201
      4.74736      7.01866     10.30554         0.004341      0.011110      0.000234
      5.82514      8.93954     11.41204         0.003718      0.005009     -0.004597
      8.06100      6.70567      8.22027        -0.006806      0.005252     -0.002343
      5.68922      6.07116      8.15090         0.001786      0.006900     -0.002098
      7.51267      7.86684      5.72340         0.000047     -0.002016     -0.002210
      5.86555      7.60019      5.63248        -0.002560      0.001230     -0.001347
      3.70297     10.37109     10.43241         0.001275      0.005190      0.000873
      3.02863      9.30059      9.32929        -0.000218     -0.000342      0.001566
     17.14314      7.18691      3.96039         0.002040      0.002447      0.001667
     18.78554      6.65438      4.35580         0.000519      0.001827      0.001859
     18.39466      5.29875      7.16244         0.002126     -0.003997     -0.001538
     15.23112      8.05649      6.28540         0.003657      0.000423      0.000460
     15.76818      7.82644      7.96659        -0.000174      0.001885      0.003602
     15.30109      6.41876      6.98946         0.000546      0.005290     -0.002311
     15.14008      3.49550      3.95664         0.005003     -0.001092      0.002144
     15.14305      5.04118      3.07592        -0.003469     -0.001652      0.000276
     14.80747      5.01602      4.81738         0.004046     -0.005522      0.001498
     17.78560      3.03024      5.76132         0.008625     -0.001958     -0.002762
     17.74240      3.94968      2.30179         0.004699      0.002925      0.006767
     20.23386      9.04438      8.11900         0.009375     -0.002016      0.019532
     20.52540      9.61214      5.75971        -0.002404     -0.004864      0.009709
     18.47761     13.03811      9.07180         0.019115     -0.010438      0.004296
     18.81204     10.73465      9.89985         0.018812      0.020573     -0.012876
     16.90037     12.29729      6.24551        -0.039732      0.010405      0.011366
     18.90038     13.69086      6.40293         0.002478      0.013541      0.010719
     18.23348     11.15908      4.03606         0.008016      0.001658      0.004940
     19.67336     12.00064      4.12180         0.009435     -0.008738     -0.005115
     21.52721     11.44708      9.78293        -0.003038     -0.000267      0.008211
     21.39479     12.97162      9.10700        -0.003650      0.003437      0.008944
 -----------------------------------------------------------------------------------
    total drift:                               -0.004513     -0.030506      0.016588


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -383.5436037282 eV

  energy  without entropy=     -383.5953098042  energy(sigma->0) =     -383.56083909
 


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




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



volume of typ            1:     0.1 %

volume of typ            2:     0.6 %

volume of typ            3:     0.1 %

volume of typ            4:     0.1 %

volume of typ            5:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.671   1.494   0.013   2.178
    2        0.672   1.505   0.017   2.194
    3        0.672   1.504   0.017   2.193
    4        0.672   1.492   0.013   2.177
    5        0.672   1.505   0.017   2.194
    6        0.672   1.504   0.017   2.192
    7        0.667   0.959   0.335   1.961
    8        0.672   0.959   0.317   1.948
    9        0.674   0.965   0.272   1.911
   10        0.678   0.982   0.237   1.898
   11        0.680   0.981   0.235   1.896
   12        0.667   0.959   0.334   1.960
   13        0.672   0.958   0.318   1.948
   14        0.674   0.967   0.273   1.913
   15        0.678   0.981   0.237   1.896
   16        0.679   0.978   0.239   1.896
   17        1.244   2.947   0.010   4.202
   18        1.233   2.980   0.004   4.217
   19        1.243   2.949   0.010   4.202
   20        1.246   2.943   0.011   4.199
   21        1.245   2.947   0.011   4.202
   22        1.235   2.974   0.005   4.214
   23        1.242   2.951   0.010   4.203
   24        1.245   2.944   0.010   4.199
   25        0.976   2.189   0.006   3.171
   26        0.963   2.237   0.014   3.214
   27        0.962   2.238   0.014   3.213
   28        0.974   2.198   0.006   3.178
   29        0.962   2.236   0.014   3.212
   30        0.965   2.235   0.014   3.213
   31        0.159   0.002   0.000   0.162
   32        0.158   0.002   0.000   0.160
   33        0.149   0.006   0.000   0.155
   34        0.162   0.002   0.000   0.164
   35        0.161   0.002   0.000   0.163
   36        0.162   0.002   0.000   0.164
   37        0.161   0.002   0.000   0.163
   38        0.161   0.002   0.000   0.164
   39        0.161   0.002   0.000   0.164
   40        0.155   0.006   0.000   0.161
   41        0.155   0.006   0.000   0.161
   42        0.151   0.001   0.000   0.152
   43        0.152   0.001   0.000   0.153
   44        0.152   0.001   0.000   0.152
   45        0.151   0.001   0.000   0.152
   46        0.152   0.001   0.000   0.152
   47        0.152   0.001   0.000   0.152
   48        0.161   0.004   0.000   0.165
   49        0.161   0.004   0.000   0.165
   50        0.161   0.004   0.000   0.165
   51        0.161   0.004   0.000   0.165
   52        0.159   0.002   0.000   0.162
   53        0.158   0.002   0.000   0.161
   54        0.149   0.006   0.000   0.155
   55        0.162   0.002   0.000   0.164
   56        0.161   0.002   0.000   0.163
   57        0.162   0.002   0.000   0.164
   58        0.161   0.002   0.000   0.164
   59        0.161   0.002   0.000   0.164
   60        0.161   0.002   0.000   0.163
   61        0.154   0.006   0.000   0.160
   62        0.155   0.006   0.000   0.161
   63        0.152   0.001   0.000   0.152
   64        0.152   0.001   0.000   0.153
   65        0.152   0.001   0.000   0.152
   66        0.151   0.001   0.000   0.152
   67        0.152   0.001   0.000   0.153
   68        0.152   0.001   0.000   0.153
   69        0.161   0.004   0.000   0.165
   70        0.161   0.004   0.000   0.165
   71        0.161   0.004   0.000   0.165
   72        0.161   0.004   0.000   0.165
--------------------------------------------------
tot          33.10   55.77    3.04   91.90
 

 total amount of memory used by VASP MPI-rank0  1508467. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7989. kBytes
   fftplans  :     324100. kBytes
   grid      :     807441. kBytes
   one-center:        221. kBytes
   wavefun   :     338716. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      316.859
                            User time (sec):      312.100
                          System time (sec):        4.759
                         Elapsed time (sec):      317.315
  
                   Maximum memory used (kb):     2893644.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       255203
                          Major page faults:            0
                 Voluntary context switches:         5016