iterations/neb0_image03_iter58_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)

Status: terminated
 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  10:11:10
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


 INCAR:
   SYSTEM = No title
   PREC = Normal
   ENCUT = 400.000
   IBRION = -1
   NSW = 0
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 200
   ALGO = Normal (blocked Davidson)
   ISPIN = 1
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = Auto
   LSCALAPACK = .FALSE.
   RWIGS = 0.77 1.11 0.73 0.75 0.32
   NPAR = 3

 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  0.208  0.528  0.314-  31 1.10  32 1.10   8 1.86   7 1.89
   2  0.260  0.397  0.266-  34 1.10  35 1.10  36 1.10   7 1.87
   3  0.130  0.457  0.215-  37 1.10  39 1.10  38 1.10   8 1.87
   4  0.654  0.638  0.498-  52 1.10  53 1.10  13 1.86  12 1.88
   5  0.558  0.580  0.504-  55 1.10  56 1.10  57 1.10  12 1.86
   6  0.603  0.775  0.498-  60 1.10  58 1.10  59 1.10  13 1.88
   7  0.262  0.491  0.272-  18 1.65  17 1.65   2 1.87   1 1.89
   8  0.161  0.537  0.233-  20 1.67  19 1.68   1 1.86   3 1.87
   9  0.353  0.541  0.349-  42 1.48  43 1.50  18 1.65  25 1.74
  10  0.442  0.475  0.347-  44 1.49  45 1.50  27 1.73  25 1.74
  11  0.368  0.423  0.473-  47 1.49  46 1.49  26 1.73  25 1.75
  12  0.614  0.575  0.452-  22 1.65  21 1.65   5 1.86   4 1.88
  13  0.651  0.725  0.453-  24 1.67  23 1.68   4 1.86   6 1.88
  14  0.643  0.421  0.447-  63 1.49  64 1.49  22 1.65  28 1.74
  15  0.578  0.320  0.376-  66 1.48  65 1.49  30 1.73  28 1.77
  16  0.573  0.365  0.571-  68 1.49  67 1.50  29 1.72  28 1.75
  17  0.274  0.521  0.173-  33 0.98   7 1.65
  18  0.302  0.512  0.342-   7 1.65   9 1.65
  19  0.186  0.563  0.139-  40 0.97   8 1.68
  20  0.126  0.598  0.262-  41 0.97   8 1.67
  21  0.609  0.583  0.343-  54 0.98  12 1.65
  22  0.634  0.500  0.475-  14 1.65  12 1.65
  23  0.647  0.713  0.343-  61 0.97  13 1.68
  24  0.698  0.767  0.469-  62 0.97  13 1.67
  25  0.388  0.478  0.390-  10 1.74   9 1.74  11 1.75
  26  0.338  0.461  0.559-  49 1.02  48 1.02  11 1.73
  27  0.462  0.556  0.350-  51 1.02  50 1.02  10 1.73
  28  0.598  0.370  0.466-  14 1.74  16 1.75  15 1.77
  29  0.608  0.385  0.657-  69 1.04  70 1.05  16 1.72
  30  0.612  0.257  0.338-  72 1.01  71 1.02  15 1.73
  31  0.196  0.500  0.373-   1 1.10
  32  0.216  0.579  0.337-   1 1.10
  33  0.249  0.544  0.143-  17 0.98
  34  0.254  0.374  0.332-   2 1.10
  35  0.291  0.378  0.239-   2 1.10
  36  0.233  0.381  0.221-   2 1.10
  37  0.103  0.464  0.165-   3 1.10
  38  0.114  0.440  0.277-   3 1.10
  39  0.152  0.417  0.192-   3 1.10
  40  0.167  0.586  0.096-  19 0.97
  41  0.098  0.585  0.287-  20 0.97
  42  0.370  0.561  0.260-   9 1.48
  43  0.352  0.599  0.411-   9 1.50
  44  0.466  0.424  0.400-  10 1.49
  45  0.444  0.456  0.251-  10 1.50
  46  0.336  0.374  0.432-  11 1.49
  47  0.407  0.389  0.512-  11 1.49
  48  0.307  0.477  0.547-  26 1.02
  49  0.354  0.492  0.602-  26 1.02
  50  0.487  0.569  0.308-  27 1.02
  51  0.466  0.579  0.410-  27 1.02
  52  0.649  0.640  0.571-   4 1.10
  53  0.688  0.620  0.486-   4 1.10
  54  0.622  0.624  0.319-  21 0.98
  55  0.558  0.572  0.577-   5 1.10
  56  0.537  0.541  0.473-   5 1.10
  57  0.542  0.629  0.491-   5 1.10
  58  0.602  0.826  0.469-   6 1.10
  59  0.605  0.781  0.571-   6 1.10
  60  0.570  0.751  0.483-   6 1.10
  61  0.654  0.751  0.304-  23 0.97
  62  0.698  0.802  0.514-  24 0.97
  63  0.655  0.416  0.351-  14 1.49
  64  0.683  0.401  0.502-  14 1.49
  65  0.536  0.289  0.410-  15 1.49
  66  0.570  0.363  0.298-  15 1.48
  67  0.535  0.414  0.579-  16 1.50
  68  0.556  0.295  0.584-  16 1.49
  69  0.614  0.434  0.674-  29 1.04
  70  0.636  0.355  0.672-  29 1.05
  71  0.637  0.268  0.294-  30 1.02
  72  0.622  0.219  0.378-  30 1.01
 
  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)
     0.208127770  0.528144270  0.313725630
     0.259523550  0.397384700  0.266263170
     0.129536500  0.457190100  0.215295150
     0.653514290  0.638440260  0.498318900
     0.557565750  0.579828410  0.504124780
     0.602569320  0.775047920  0.497643470
     0.261949530  0.490595030  0.272167160
     0.161417580  0.536580710  0.233154570
     0.353344390  0.540578790  0.348808880
     0.441590340  0.475087030  0.346973120
     0.367622170  0.423364670  0.472798970
     0.613820540  0.574613440  0.452086060
     0.650501150  0.724936480  0.453165050
     0.643464570  0.421439800  0.447373770
     0.578147190  0.320192480  0.376182380
     0.572755650  0.365052690  0.570823820
     0.273933560  0.521365160  0.172841980
     0.301902440  0.511759100  0.342198190
     0.185707180  0.562798420  0.138836820
     0.126275590  0.597598410  0.261696690
     0.608941640  0.583068280  0.342848490
     0.633981800  0.499801760  0.475236180
     0.647204610  0.713322680  0.342719670
     0.697867880  0.766960400  0.469281750
     0.387802400  0.477598440  0.390343840
     0.338248580  0.460540310  0.558554330
     0.461959660  0.555831080  0.349868460
     0.597974340  0.369517560  0.465626140
     0.608172340  0.384764140  0.657224390
     0.612467170  0.256814720  0.338106060
     0.196477680  0.499981170  0.372546330
     0.216085780  0.579066590  0.337451550
     0.248905520  0.544010200  0.143308840
     0.254135110  0.374090600  0.331861730
     0.291164640  0.378126900  0.239414930
     0.232731310  0.380893500  0.221176270
     0.103152450  0.463863680  0.165153510
     0.113757870  0.439901700  0.277437720
     0.151559430  0.416864180  0.191873350
     0.166953810  0.585972280  0.096097420
     0.097722760  0.584679790  0.286621630
     0.369952570  0.561315390  0.259818990
     0.351906260  0.599232440  0.410683570
     0.466353130  0.424025870  0.399675480
     0.443529100  0.455950260  0.250666270
     0.336212510  0.373865820  0.432460690
     0.407179440  0.388749840  0.511988430
     0.306617710  0.477035320  0.546686160
     0.353879930  0.491756090  0.601819620
     0.487162370  0.569032560  0.307987300
     0.466071830  0.578606000  0.409894700
     0.649019770  0.639706400  0.571315050
     0.687756280  0.620483030  0.485859790
     0.622344670  0.623845370  0.319206850
     0.557663980  0.571856960  0.576716410
     0.536782260  0.540706390  0.473496440
     0.541889400  0.628629120  0.490517090
     0.601600120  0.825547490  0.468503420
     0.604745410  0.780682090  0.570593940
     0.570423690  0.750898510  0.483085130
     0.654018180  0.750923420  0.304458050
     0.697924730  0.801854880  0.514468660
     0.654599340  0.416290440  0.350833290
     0.682588540  0.400998220  0.502495870
     0.536322300  0.288832800  0.410292090
     0.569948680  0.363329580  0.297709610
     0.535257930  0.413920340  0.579434370
     0.556370970  0.295450400  0.583885900
     0.614353060  0.434138920  0.673788200
     0.635865680  0.354920240  0.672353490
     0.637003880  0.268290710  0.293724790
     0.621798440  0.218759910  0.378157270

  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) 
   0.20812777  0.52814427  0.31372563
   0.25952355  0.39738470  0.26626317
   0.12953650  0.45719010  0.21529515
   0.65351429  0.63844026  0.49831890
   0.55756575  0.57982841  0.50412478
   0.60256932  0.77504792  0.49764347
   0.26194953  0.49059503  0.27216716
   0.16141758  0.53658071  0.23315457
   0.35334439  0.54057879  0.34880888
   0.44159034  0.47508703  0.34697312
   0.36762217  0.42336467  0.47279897
   0.61382054  0.57461344  0.45208606
   0.65050115  0.72493648  0.45316505
   0.64346457  0.42143980  0.44737377
   0.57814719  0.32019248  0.37618238
   0.57275565  0.36505269  0.57082382
   0.27393356  0.52136516  0.17284198
   0.30190244  0.51175910  0.34219819
   0.18570718  0.56279842  0.13883682
   0.12627559  0.59759841  0.26169669
   0.60894164  0.58306828  0.34284849
   0.63398180  0.49980176  0.47523618
   0.64720461  0.71332268  0.34271967
   0.69786788  0.76696040  0.46928175
   0.38780240  0.47759844  0.39034384
   0.33824858  0.46054031  0.55855433
   0.46195966  0.55583108  0.34986846
   0.59797434  0.36951756  0.46562614
   0.60817234  0.38476414  0.65722439
   0.61246717  0.25681472  0.33810606
   0.19647768  0.49998117  0.37254633
   0.21608578  0.57906659  0.33745155
   0.24890552  0.54401020  0.14330884
   0.25413511  0.37409060  0.33186173
   0.29116464  0.37812690  0.23941493
   0.23273131  0.38089350  0.22117627
   0.10315245  0.46386368  0.16515351
   0.11375787  0.43990170  0.27743772
   0.15155943  0.41686418  0.19187335
   0.16695381  0.58597228  0.09609742
   0.09772276  0.58467979  0.28662163
   0.36995257  0.56131539  0.25981899
   0.35190626  0.59923244  0.41068357
   0.46635313  0.42402587  0.39967548
   0.44352910  0.45595026  0.25066627
   0.33621251  0.37386582  0.43246069
   0.40717944  0.38874984  0.51198843
   0.30661771  0.47703532  0.54668616
   0.35387993  0.49175609  0.60181962
   0.48716237  0.56903256  0.30798730
   0.46607183  0.57860600  0.40989470
   0.64901977  0.63970640  0.57131505
   0.68775628  0.62048303  0.48585979
   0.62234467  0.62384537  0.31920685
   0.55766398  0.57185696  0.57671641
   0.53678226  0.54070639  0.47349644
   0.54188940  0.62862912  0.49051709
   0.60160012  0.82554749  0.46850342
   0.60474541  0.78068209  0.57059394
   0.57042369  0.75089851  0.48308513
   0.65401818  0.75092342  0.30445805
   0.69792473  0.80185488  0.51446866
   0.65459934  0.41629044  0.35083329
   0.68258854  0.40099822  0.50249587
   0.53632230  0.28883280  0.41029209
   0.56994868  0.36332958  0.29770961
   0.53525793  0.41392034  0.57943437
   0.55637097  0.29545040  0.58388590
   0.61435306  0.43413892  0.67378820
   0.63586568  0.35492024  0.67235349
   0.63700388  0.26829071  0.29372479
   0.62179844  0.21875991  0.37815727
 
 position of ions in cartesian coordinates  (Angst):
   6.24383310 10.56288540  4.70588445
   7.78570650  7.94769400  3.99394755
   3.88609500  9.14380200  3.22942725
  19.60542870 12.76880520  7.47478350
  16.72697250 11.59656820  7.56187170
  18.07707960 15.50095840  7.46465205
   7.85848590  9.81190060  4.08250740
   4.84252740 10.73161420  3.49731855
  10.60033170 10.81157580  5.23213320
  13.24771020  9.50174060  5.20459680
  11.02866510  8.46729340  7.09198455
  18.41461620 11.49226880  6.78129090
  19.51503450 14.49872960  6.79747575
  19.30393710  8.42879600  6.71060655
  17.34441570  6.40384960  5.64273570
  17.18266950  7.30105380  8.56235730
   8.21800680 10.42730320  2.59262970
   9.05707320 10.23518200  5.13297285
   5.57121540 11.25596840  2.08255230
   3.78826770 11.95196820  3.92545035
  18.26824920 11.66136560  5.14272735
  19.01945400  9.99603520  7.12854270
  19.41613830 14.26645360  5.14079505
  20.93603640 15.33920800  7.03922625
  11.63407200  9.55196880  5.85515760
  10.14745740  9.21080620  8.37831495
  13.85878980 11.11662160  5.24802690
  17.93923020  7.39035120  6.98439210
  18.24517020  7.69528280  9.85836585
  18.37401510  5.13629440  5.07159090
   5.89433040  9.99962340  5.58819495
   6.48257340 11.58133180  5.06177325
   7.46716560 10.88020400  2.14963260
   7.62405330  7.48181200  4.97792595
   8.73493920  7.56253800  3.59122395
   6.98193930  7.61787000  3.31764405
   3.09457350  9.27727360  2.47730265
   3.41273610  8.79803400  4.16156580
   4.54678290  8.33728360  2.87810025
   5.00861430 11.71944560  1.44146130
   2.93168280 11.69359580  4.29932445
  11.09857710 11.22630780  3.89728485
  10.55718780 11.98464880  6.16025355
  13.99059390  8.48051740  5.99513220
  13.30587300  9.11900520  3.75999405
  10.08637530  7.47731640  6.48691035
  12.21538320  7.77499680  7.67982645
   9.19853130  9.54070640  8.20029240
  10.61639790  9.83512180  9.02729430
  14.61487110 11.38065120  4.61980950
  13.98215490 11.57212000  6.14842050
  19.47059310 12.79412800  8.56972575
  20.63268840 12.40966060  7.28789685
  18.67034010 12.47690740  4.78810275
  16.72991940 11.43713920  8.65074615
  16.10346780 10.81412780  7.10244660
  16.25668200 12.57258240  7.35775635
  18.04800360 16.51094980  7.02755130
  18.14236230 15.61364180  8.55890910
  17.11271070 15.01797020  7.24627695
  19.62054540 15.01846840  4.56687075
  20.93774190 16.03709760  7.71702990
  19.63798020  8.32580880  5.26249935
  20.47765620  8.01996440  7.53743805
  16.08966900  5.77665600  6.15438135
  17.09846040  7.26659160  4.46564415
  16.05773790  8.27840680  8.69151555
  16.69112910  5.90900800  8.75828850
  18.43059180  8.68277840 10.10682300
  19.07597040  7.09840480 10.08530235
  19.11011640  5.36581420  4.40587185
  18.65395320  4.37519820  5.67235905
 


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


 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   563008. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7976. kBytes
   fftplans  :     111241. kBytes
   grid      :     300664. kBytes
   one-center:        221. kBytes
   wavefun   :     112906. 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         2384
 Maximum index for augmentation-charges         1422 (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  :   330
 total energy-change (2. order) : 0.1447513E+04  (-0.4419325E+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  =     14170.60833072
  -Hartree energ DENC   =    -19690.05063006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.76198570
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =        -0.00327189
  eigenvalues    EBANDS =     -1102.65367599
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1447.51269065 eV

  energy without entropy =     1447.51596254  energy(sigma->0) =     1447.51378128


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




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



 eigenvalue-minimisations  :   435
 total energy-change (2. order) :-0.1223562E+04  (-0.1147491E+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  =     14170.60833072
  -Hartree energ DENC   =    -19690.05063006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.76198570
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.05086011
  eigenvalues    EBANDS =     -2326.26963370
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       223.95086495 eV

  energy without entropy =      223.90000484  energy(sigma->0) =      223.93391158


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




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



 eigenvalue-minimisations  :   345
 total energy-change (2. order) :-0.5865868E+03  (-0.5833675E+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  =     14170.60833072
  -Hartree energ DENC   =    -19690.05063006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.76198570
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.03563495
  eigenvalues    EBANDS =     -2912.84123324
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -362.63595975 eV

  energy without entropy =     -362.67159470  energy(sigma->0) =     -362.64783807


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) :-0.7065728E+02  (-0.7041954E+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  =     14170.60833072
  -Hartree energ DENC   =    -19690.05063006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.76198570
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.03885261
  eigenvalues    EBANDS =     -2983.50173123
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -433.29324008 eV

  energy without entropy =     -433.33209270  energy(sigma->0) =     -433.30619095


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.1590912E+01  (-0.1588300E+01)
 number of electron     183.9999940 magnetization 
 augmentation part        8.2770041 magnetization 

 Broyden mixing:
  rms(total) = 0.42585E+01    rms(broyden)= 0.42560E+01
  rms(prec ) = 0.44185E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -19690.05063006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.76198570
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.03908445
  eigenvalues    EBANDS =     -2985.09287546
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -434.88415247 eV

  energy without entropy =     -434.92323692  energy(sigma->0) =     -434.89718062


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) : 0.4585582E+02  (-0.1477977E+02)
 number of electron     183.9999957 magnetization 
 augmentation part        6.3826938 magnetization 

 Broyden mixing:
  rms(total) = 0.20805E+01    rms(broyden)= 0.20797E+01
  rms(prec ) = 0.21189E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1502
  1.1502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20118.42728999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       449.04298084
  PAW double counting   =     10124.58399007    -9979.08691436
  entropy T*S    EENTRO =         0.05573009
  eigenvalues    EBANDS =     -2531.04687015
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -389.02833719 eV

  energy without entropy =     -389.08406728  energy(sigma->0) =     -389.04691389


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




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



 eigenvalue-minimisations  :   345
 total energy-change (2. order) : 0.3460154E+01  (-0.1342493E+01)
 number of electron     183.9999958 magnetization 
 augmentation part        6.0938875 magnetization 

 Broyden mixing:
  rms(total) = 0.10397E+01    rms(broyden)= 0.10394E+01
  rms(prec ) = 0.10649E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2845
  1.2845  1.2845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20260.84338229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       457.21717195
  PAW double counting   =     15020.76804391   -14875.98675966
  entropy T*S    EENTRO =         0.03052927
  eigenvalues    EBANDS =     -2392.60382265
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -385.56818316 eV

  energy without entropy =     -385.59871243  energy(sigma->0) =     -385.57835958


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




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



 eigenvalue-minimisations  :   345
 total energy-change (2. order) : 0.1460902E+01  (-0.2366934E+00)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1892470 magnetization 

 Broyden mixing:
  rms(total) = 0.43735E+00    rms(broyden)= 0.43726E+00
  rms(prec ) = 0.45726E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4607
  2.2426  1.0698  1.0698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20334.09557896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       461.20553480
  PAW double counting   =     17224.14402584   -17079.57221772
  entropy T*S    EENTRO =         0.04382606
  eigenvalues    EBANDS =     -2321.68290739
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -384.10728106 eV

  energy without entropy =     -384.15110711  energy(sigma->0) =     -384.12188974


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




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



 eigenvalue-minimisations  :   354
 total energy-change (2. order) : 0.5301744E+00  (-0.2013169E+00)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1621451 magnetization 

 Broyden mixing:
  rms(total) = 0.15169E+00    rms(broyden)= 0.15151E+00
  rms(prec ) = 0.17022E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2899
  2.2914  1.0533  0.9715  0.8436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20414.95887329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       465.31504740
  PAW double counting   =     18875.69854868   -18731.42775166
  entropy T*S    EENTRO =         0.03370075
  eigenvalues    EBANDS =     -2244.08781485
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.57710666 eV

  energy without entropy =     -383.61080741  energy(sigma->0) =     -383.58834025


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) : 0.9403490E-01  (-0.2610751E-01)
 number of electron     183.9999957 magnetization 
 augmentation part        6.1539266 magnetization 

 Broyden mixing:
  rms(total) = 0.10224E+00    rms(broyden)= 0.10212E+00
  rms(prec ) = 0.11900E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2045
  2.2967  1.1517  0.9464  0.8137  0.8137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20432.11538230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       465.80320853
  PAW double counting   =     18979.90900957   -18835.61708303
  entropy T*S    EENTRO =         0.04269412
  eigenvalues    EBANDS =     -2227.35555496
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.48307177 eV

  energy without entropy =     -383.52576589  energy(sigma->0) =     -383.49730314


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) : 0.2583548E-01  (-0.9534082E-02)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1491403 magnetization 

 Broyden mixing:
  rms(total) = 0.99623E-01    rms(broyden)= 0.99436E-01
  rms(prec ) = 0.11642E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1511
  2.2565  1.2920  1.0368  1.0368  0.8942  0.3903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20443.03878213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.03165094
  PAW double counting   =     19002.53530346   -18858.21065001
  entropy T*S    EENTRO =         0.05290914
  eigenvalues    EBANDS =     -2216.67770399
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.45723629 eV

  energy without entropy =     -383.51014542  energy(sigma->0) =     -383.47487267


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




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



 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.1744042E-01  (-0.2167526E-01)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1526627 magnetization 

 Broyden mixing:
  rms(total) = 0.94545E-01    rms(broyden)= 0.94256E-01
  rms(prec ) = 0.10904E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0784
  2.2417  1.4705  1.0116  1.0116  0.7355  0.7355  0.3427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20454.57631546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.21697978
  PAW double counting   =     18993.40412690   -18849.03741054
  entropy T*S    EENTRO =         0.05523379
  eigenvalues    EBANDS =     -2205.35244664
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.43979586 eV

  energy without entropy =     -383.49502965  energy(sigma->0) =     -383.45820713


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




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



 eigenvalue-minimisations  :   345
 total energy-change (2. order) : 0.1660748E-01  (-0.1169351E-01)
 number of electron     183.9999957 magnetization 
 augmentation part        6.1475763 magnetization 

 Broyden mixing:
  rms(total) = 0.54969E-01    rms(broyden)= 0.54701E-01
  rms(prec ) = 0.68793E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0771
  1.9992  1.9992  1.1125  1.1125  0.7461  0.7461  0.4505  0.4505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20461.46692456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.36007654
  PAW double counting   =     18996.25167230   -18851.87301107
  entropy T*S    EENTRO =         0.04917000
  eigenvalues    EBANDS =     -2198.59420790
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.42318839 eV

  energy without entropy =     -383.47235838  energy(sigma->0) =     -383.43957839


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) : 0.1331504E-01  (-0.1296416E-02)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1466138 magnetization 

 Broyden mixing:
  rms(total) = 0.28712E-01    rms(broyden)= 0.28605E-01
  rms(prec ) = 0.41265E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2077
  2.6568  2.6568  1.0780  1.0780  0.8995  0.8995  0.7978  0.4017  0.4017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20476.64715573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.60225947
  PAW double counting   =     18981.45268268   -18837.03649321
  entropy T*S    EENTRO =         0.04945028
  eigenvalues    EBANDS =     -2183.68065314
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.40987334 eV

  energy without entropy =     -383.45932362  energy(sigma->0) =     -383.42635677


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) : 0.4536315E-02  (-0.1570376E-02)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1443607 magnetization 

 Broyden mixing:
  rms(total) = 0.30366E-01    rms(broyden)= 0.30347E-01
  rms(prec ) = 0.37182E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2398
  3.0217  2.5991  1.0629  1.0629  1.1103  1.1103  0.9536  0.6436  0.4170  0.4170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20497.60071402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.91096542
  PAW double counting   =     18955.45142721   -18810.99102549
  entropy T*S    EENTRO =         0.04982988
  eigenvalues    EBANDS =     -2163.07585634
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.40533703 eV

  energy without entropy =     -383.45516690  energy(sigma->0) =     -383.42194699


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.8685236E-02  (-0.1036241E-02)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1416612 magnetization 

 Broyden mixing:
  rms(total) = 0.15021E-01    rms(broyden)= 0.14914E-01
  rms(prec ) = 0.19993E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2365
  3.4846  2.4794  1.2141  1.2141  0.9844  0.9844  1.0814  0.6664  0.6664  0.4130
  0.4130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20507.87326542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.00883785
  PAW double counting   =     18936.86894801   -18792.40186107
  entropy T*S    EENTRO =         0.04924528
  eigenvalues    EBANDS =     -2152.91596323
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.41402226 eV

  energy without entropy =     -383.46326755  energy(sigma->0) =     -383.43043736


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.6391518E-02  (-0.3284331E-03)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1411953 magnetization 

 Broyden mixing:
  rms(total) = 0.21245E-01    rms(broyden)= 0.21199E-01
  rms(prec ) = 0.25215E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2029
  3.6410  2.4883  1.3339  1.3339  0.9932  0.9932  0.9109  0.9109  0.5010  0.5010
  0.4140  0.4140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20513.64386183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.06045062
  PAW double counting   =     18929.19906783   -18784.72630936
  entropy T*S    EENTRO =         0.04849977
  eigenvalues    EBANDS =     -2147.20829711
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.42041378 eV

  energy without entropy =     -383.46891355  energy(sigma->0) =     -383.43658037


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




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



 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.4896969E-02  (-0.1491284E-03)
 number of electron     183.9999957 magnetization 
 augmentation part        6.1414854 magnetization 

 Broyden mixing:
  rms(total) = 0.17696E-01    rms(broyden)= 0.17652E-01
  rms(prec ) = 0.20548E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2481
  4.0276  2.4411  1.8425  1.0707  1.0707  1.1046  1.1046  0.8639  0.8639  0.6945
  0.4163  0.4163  0.3079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20516.58845506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.07321446
  PAW double counting   =     18924.99967733   -18780.52509397
  entropy T*S    EENTRO =         0.04914584
  eigenvalues    EBANDS =     -2144.28383567
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.42531075 eV

  energy without entropy =     -383.47445660  energy(sigma->0) =     -383.44169270


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.8369810E-02  (-0.1410820E-03)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1417365 magnetization 

 Broyden mixing:
  rms(total) = 0.57780E-02    rms(broyden)= 0.57214E-02
  rms(prec ) = 0.79099E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3502
  5.2314  2.4910  2.3985  1.0098  1.0098  1.0989  1.0989  0.9658  0.8960  0.8960
  0.6731  0.4160  0.4160  0.3015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20521.50537607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.09864699
  PAW double counting   =     18924.51993515   -18780.04434236
  entropy T*S    EENTRO =         0.04892043
  eigenvalues    EBANDS =     -2139.40150101
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.43368056 eV

  energy without entropy =     -383.48260099  energy(sigma->0) =     -383.44998737


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) :-0.7560174E-02  (-0.9587027E-04)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1418071 magnetization 

 Broyden mixing:
  rms(total) = 0.51410E-02    rms(broyden)= 0.51195E-02
  rms(prec ) = 0.63772E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4242
  6.0964  2.7663  2.3809  1.1635  1.1635  1.2102  1.0991  1.0991  0.9110  0.9110
  0.7160  0.7160  0.4159  0.4159  0.2988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20525.36339811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.11030333
  PAW double counting   =     18921.65567510   -18777.17804498
  entropy T*S    EENTRO =         0.04925055
  eigenvalues    EBANDS =     -2135.56506294
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.44124074 eV

  energy without entropy =     -383.49049129  energy(sigma->0) =     -383.45765759


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) :-0.6615099E-02  (-0.6570822E-04)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1414255 magnetization 

 Broyden mixing:
  rms(total) = 0.46408E-02    rms(broyden)= 0.46308E-02
  rms(prec ) = 0.53398E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4431
  6.4560  2.9933  2.4170  1.3283  1.3283  1.1987  0.9849  0.9849  0.9927  0.9927
  0.8117  0.8117  0.6580  0.4159  0.4159  0.2993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20526.99784656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.10775130
  PAW double counting   =     18923.38419444   -18778.90649734
  entropy T*S    EENTRO =         0.04903644
  eigenvalues    EBANDS =     -2133.93453043
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.44785584 eV

  energy without entropy =     -383.49689228  energy(sigma->0) =     -383.46420132


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.4643370E-02  (-0.2359746E-04)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1411952 magnetization 

 Broyden mixing:
  rms(total) = 0.19801E-02    rms(broyden)= 0.19758E-02
  rms(prec ) = 0.24981E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5174
  7.1280  3.3284  2.3217  2.1528  1.2385  1.2385  1.0623  1.0623  0.9910  0.9910
  0.8627  0.8627  0.7473  0.6768  0.4159  0.4159  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20527.55641663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.10195320
  PAW double counting   =     18928.09263468   -18783.61554188
  entropy T*S    EENTRO =         0.04901618
  eigenvalues    EBANDS =     -2133.37418105
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.45249921 eV

  energy without entropy =     -383.50151538  energy(sigma->0) =     -383.46883793


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.3508737E-02  (-0.2424049E-04)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1414702 magnetization 

 Broyden mixing:
  rms(total) = 0.24938E-02    rms(broyden)= 0.24844E-02
  rms(prec ) = 0.28114E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5723
  7.6458  3.9381  2.4140  2.4140  1.1895  1.1895  0.9769  0.9769  1.1699  0.9914
  0.9914  0.9215  0.9215  0.7152  0.7152  0.4159  0.4159  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20527.94149832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.09366546
  PAW double counting   =     18930.37064635   -18785.89230397
  entropy T*S    EENTRO =         0.04908740
  eigenvalues    EBANDS =     -2132.98564118
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.45600794 eV

  energy without entropy =     -383.50509535  energy(sigma->0) =     -383.47237041


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.1626875E-02  (-0.7032045E-05)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1414092 magnetization 

 Broyden mixing:
  rms(total) = 0.20006E-02    rms(broyden)= 0.20005E-02
  rms(prec ) = 0.22116E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5792
  7.7849  4.1098  2.4960  2.4960  1.0052  1.0052  1.2388  1.2388  1.2586  0.9622
  0.9622  1.0263  1.0263  0.7963  0.7963  0.6708  0.4159  0.4159  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20528.07029362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.09070017
  PAW double counting   =     18931.11890844   -18786.64056076
  entropy T*S    EENTRO =         0.04907361
  eigenvalues    EBANDS =     -2132.85549897
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.45763482 eV

  energy without entropy =     -383.50670843  energy(sigma->0) =     -383.47399269


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




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



 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.6770136E-03  (-0.2556132E-05)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1413348 magnetization 

 Broyden mixing:
  rms(total) = 0.10443E-02    rms(broyden)= 0.10432E-02
  rms(prec ) = 0.11888E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6390
  8.0038  4.8472  2.5795  2.5795  1.4942  1.4942  1.0166  1.0166  1.1450  1.1450
  1.1799  0.9891  0.9891  0.8709  0.8709  0.7415  0.6863  0.4159  0.4159  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20528.12400138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.09012321
  PAW double counting   =     18930.23369269   -18785.75528990
  entropy T*S    EENTRO =         0.04906357
  eigenvalues    EBANDS =     -2132.80193633
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.45831183 eV

  energy without entropy =     -383.50737540  energy(sigma->0) =     -383.47466635


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




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



 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.5411680E-03  (-0.2926340E-05)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1412387 magnetization 

 Broyden mixing:
  rms(total) = 0.10314E-02    rms(broyden)= 0.10252E-02
  rms(prec ) = 0.11461E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6265
  8.0062  5.0752  2.5867  2.5867  1.9519  1.0298  1.0298  1.2548  1.2548  1.1409
  1.1409  1.0236  1.0236  0.8735  0.8735  0.7462  0.7462  0.6809  0.4159  0.4159
  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20528.17102216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.08967092
  PAW double counting   =     18929.73080040   -18785.25268380
  entropy T*S    EENTRO =         0.04902261
  eigenvalues    EBANDS =     -2132.75467728
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.45885300 eV

  energy without entropy =     -383.50787561  energy(sigma->0) =     -383.47519387


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




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



 eigenvalue-minimisations  :   237
 total energy-change (2. order) :-0.1519277E-03  (-0.3824756E-06)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1412483 magnetization 

 Broyden mixing:
  rms(total) = 0.57238E-03    rms(broyden)= 0.57222E-03
  rms(prec ) = 0.63630E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6345
  8.1795  5.1597  2.6526  2.6526  1.8122  1.8122  1.0574  1.0574  1.1778  1.1778
  1.0109  1.0109  1.0288  1.0288  0.8882  0.8882  0.7774  0.7774  0.6790  0.4159
  0.4159  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20528.19854452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.08993526
  PAW double counting   =     18929.55963201   -18785.08165202
  entropy T*S    EENTRO =         0.04903516
  eigenvalues    EBANDS =     -2132.72744712
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.45900493 eV

  energy without entropy =     -383.50804008  energy(sigma->0) =     -383.47534998


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




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



 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.1221901E-03  (-0.4586203E-06)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1412873 magnetization 

 Broyden mixing:
  rms(total) = 0.31463E-03    rms(broyden)= 0.31417E-03
  rms(prec ) = 0.35707E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6690
  8.4549  5.4247  3.0157  2.4098  2.1474  2.1474  1.0757  1.0757  1.0961  1.0961
  1.1665  1.1665  0.9746  0.9746  0.9648  0.9648  0.8365  0.8365  0.7418  0.6859
  0.4159  0.4159  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20528.21981007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.08982083
  PAW double counting   =     18929.32165366   -18784.84368242
  entropy T*S    EENTRO =         0.04904076
  eigenvalues    EBANDS =     -2132.70618619
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.45912712 eV

  energy without entropy =     -383.50816788  energy(sigma->0) =     -383.47547404


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




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



 eigenvalue-minimisations  :   219
 total energy-change (2. order) :-0.7944858E-04  (-0.2058961E-06)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1412918 magnetization 

 Broyden mixing:
  rms(total) = 0.24421E-03    rms(broyden)= 0.24301E-03
  rms(prec ) = 0.28090E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6843
  8.6020  5.7586  3.3764  2.3400  2.3400  1.5650  1.5650  1.3716  1.1972  1.1972
  1.0595  1.0595  0.9755  0.9755  1.0265  1.0265  0.4159  0.4159  0.8543  0.8543
  0.7349  0.7349  0.6781  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20528.23958803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.09001206
  PAW double counting   =     18929.32143789   -18784.84347229
  entropy T*S    EENTRO =         0.04905407
  eigenvalues    EBANDS =     -2132.68668657
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.45920657 eV

  energy without entropy =     -383.50826063  energy(sigma->0) =     -383.47555792


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




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



 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.3909513E-04  (-0.1187391E-06)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1412825 magnetization 

 Broyden mixing:
  rms(total) = 0.10532E-03    rms(broyden)= 0.10510E-03
  rms(prec ) = 0.12524E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7146
  8.7170  5.9927  3.6536  2.3984  2.3984  1.9698  1.9698  1.1304  1.1304  1.0637
  1.0637  1.1763  1.1763  1.0084  1.0084  0.9927  0.8969  0.8969  0.8250  0.8250
  0.7562  0.6832  0.4159  0.4159  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20528.24499953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.08995758
  PAW double counting   =     18929.31981374   -18784.84179764
  entropy T*S    EENTRO =         0.04904879
  eigenvalues    EBANDS =     -2132.68130491
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.45924566 eV

  energy without entropy =     -383.50829445  energy(sigma->0) =     -383.47559526


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




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



 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.2872037E-04  (-0.9269981E-07)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1412840 magnetization 

 Broyden mixing:
  rms(total) = 0.54450E-04    rms(broyden)= 0.54224E-04
  rms(prec ) = 0.66530E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7430
  8.7986  6.4638  4.0661  2.5846  2.5846  1.8008  1.8008  1.2376  1.2376  1.3523
  1.3523  1.0561  1.0561  0.9965  0.9965  0.4159  0.4159  0.9690  0.9690  0.8796
  0.8796  0.8959  0.6822  0.7638  0.7638  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20528.24683547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.08983540
  PAW double counting   =     18929.37289727   -18784.89483420
  entropy T*S    EENTRO =         0.04904670
  eigenvalues    EBANDS =     -2132.67942038
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.45927438 eV

  energy without entropy =     -383.50832108  energy(sigma->0) =     -383.47562328


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




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



 eigenvalue-minimisations  :   219
 total energy-change (2. order) :-0.1229233E-04  (-0.5914777E-07)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1412938 magnetization 

 Broyden mixing:
  rms(total) = 0.10607E-03    rms(broyden)= 0.10590E-03
  rms(prec ) = 0.11650E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7334
  8.8589  6.5546  4.3010  2.5875  2.5875  1.6718  1.6718  1.4156  1.4156  1.1140
  1.1140  1.0458  1.0458  1.1883  1.1883  0.9846  0.9846  0.4159  0.4159  0.9804
  0.9804  0.8714  0.8714  0.6823  0.7780  0.7780  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20528.24972594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.08981031
  PAW double counting   =     18929.42095306   -18784.94289330
  entropy T*S    EENTRO =         0.04904993
  eigenvalues    EBANDS =     -2132.67651703
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.45928667 eV

  energy without entropy =     -383.50833660  energy(sigma->0) =     -383.47563665


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




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



 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.5015336E-05  (-0.2343008E-07)
 number of electron     183.9999958 magnetization 
 augmentation part        6.1412938 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14170.60833072
  -Hartree energ DENC   =    -20528.25213200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.08984525
  PAW double counting   =     18929.40970235   -18784.93165165
  entropy T*S    EENTRO =         0.04904649
  eigenvalues    EBANDS =     -2132.67413843
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.45929169 eV

  energy without entropy =     -383.50833818  energy(sigma->0) =     -383.47564052


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




 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 -57.5508       2 -57.3912       3 -57.9553       4 -57.6554       5 -57.5644
       6 -58.0456       7 -93.0364       8 -93.4936       9 -93.0472      10 -92.7795
      11 -92.7789      12 -93.1711      13 -93.5865      14 -93.1354      15 -92.8639
      16 -92.8155      17 -79.3499      18 -79.7199      19 -80.4156      20 -80.2180
      21 -79.5626      22 -79.7820      23 -80.4981      24 -80.2810      25 -72.0002
      26 -72.2248      27 -72.2328      28 -71.9468      29 -72.2449      30 -72.3397
      31 -41.6786      32 -41.5816      33 -43.3763      34 -41.1835      35 -41.1466
      36 -41.2479      37 -41.7639      38 -41.7934      39 -41.7213      40 -44.7346
      41 -44.6569      42 -39.7622      43 -39.7142      44 -39.7341      45 -39.7451
      46 -39.6876      47 -39.7725      48 -42.8884      49 -42.9561      50 -42.8930
      51 -42.9559      52 -41.7862      53 -41.6904      54 -43.6495      55 -41.3882
      56 -41.3260      57 -41.4460      58 -41.8314      59 -41.8622      60 -41.8059
      61 -44.8507      62 -44.6789      63 -39.9620      64 -39.8170      65 -39.8635
      66 -39.9308      67 -39.7415      68 -39.8561      69 -42.7927      70 -42.6862
      71 -43.0351      72 -43.1552
 
 
 
 E-fermi :  -5.2081     XC(G=0):  -1.0349     alpha+bet : -0.5867


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0571      2.00000
      2     -24.9854      2.00000
      3     -24.4915      2.00000
      4     -24.4287      2.00000
      5     -24.1779      2.00000
      6     -24.0553      2.00000
      7     -23.6596      2.00000
      8     -23.5252      2.00000
      9     -20.5434      2.00000
     10     -20.5250      2.00000
     11     -20.3297      2.00000
     12     -20.2503      2.00000
     13     -19.5720      2.00000
     14     -19.5217      2.00000
     15     -17.3085      2.00000
     16     -17.2118      2.00000
     17     -16.8216      2.00000
     18     -16.6818      2.00000
     19     -16.4082      2.00000
     20     -16.2498      2.00000
     21     -13.7113      2.00000
     22     -13.5761      2.00000
     23     -13.3680      2.00000
     24     -13.2303      2.00000
     25     -12.8183      2.00000
     26     -12.7698      2.00000
     27     -12.5387      2.00000
     28     -12.4809      2.00000
     29     -12.3028      2.00000
     30     -12.1264      2.00000
     31     -11.7463      2.00000
     32     -11.6126      2.00000
     33     -11.4888      2.00000
     34     -11.3202      2.00000
     35     -11.2799      2.00000
     36     -11.2025      2.00000
     37     -10.5658      2.00000
     38     -10.5319      2.00000
     39     -10.2660      2.00000
     40     -10.1664      2.00000
     41     -10.0171      2.00000
     42      -9.9115      2.00000
     43      -9.8539      2.00000
     44      -9.7733      2.00000
     45      -9.6571      2.00000
     46      -9.6363      2.00000
     47      -9.5409      2.00000
     48      -9.4964      2.00000
     49      -9.4491      2.00000
     50      -9.3602      2.00000
     51      -9.2912      2.00000
     52      -9.1889      2.00000
     53      -9.1334      2.00000
     54      -9.0818      2.00000
     55      -9.0637      2.00000
     56      -8.9316      2.00000
     57      -8.7953      2.00000
     58      -8.7073      2.00000
     59      -8.6292      2.00000
     60      -8.6202      2.00000
     61      -8.4972      2.00000
     62      -8.4561      2.00000
     63      -8.2473      2.00000
     64      -8.1985      2.00000
     65      -8.0880      2.00000
     66      -8.0513      2.00000
     67      -7.9249      2.00000
     68      -7.8997      2.00000
     69      -7.8539      2.00000
     70      -7.7824      2.00000
     71      -7.5615      2.00000
     72      -7.4765      2.00000
     73      -7.4564      2.00000
     74      -7.3414      2.00000
     75      -7.2295      2.00000
     76      -7.1301      2.00000
     77      -7.0744      2.00000
     78      -7.0024      2.00000
     79      -6.8892      2.00000
     80      -6.8340      2.00000
     81      -6.8016      2.00000
     82      -6.7197      2.00000
     83      -6.7015      2.00000
     84      -6.5560      2.00000
     85      -6.1116      2.00000
     86      -6.0475      2.00000
     87      -5.9325      2.00000
     88      -5.8905      2.00002
     89      -5.4195      2.06013
     90      -5.3905      2.02677
     91      -5.3763      1.99969
     92      -5.3463      1.91339
     93      -0.8419     -0.00000
     94      -0.7528     -0.00000
     95      -0.4070     -0.00000
     96      -0.3364     -0.00000
     97      -0.2119     -0.00000
     98      -0.1176     -0.00000
     99      -0.0507     -0.00000
    100      -0.0276     -0.00000
    101       0.1541      0.00000
    102       0.2385      0.00000
    103       0.2761      0.00000
    104       0.3337      0.00000
    105       0.3800      0.00000
    106       0.3944      0.00000
    107       0.5096      0.00000
    108       0.5216      0.00000
    109       0.5441      0.00000
    110       0.6138      0.00000
    111       0.6282      0.00000
    112       0.6513      0.00000
    113       0.6771      0.00000
    114       0.7024      0.00000
    115       0.7527      0.00000
    116       0.7702      0.00000
    117       0.7981      0.00000
    118       0.8141      0.00000
    119       0.8330      0.00000
    120       0.8501      0.00000
    121       0.9010      0.00000
    122       0.9188      0.00000
    123       0.9301      0.00000
    124       1.0422      0.00000
    125       1.0614      0.00000
    126       1.0797      0.00000
    127       1.0914      0.00000
    128       1.1156      0.00000
    129       1.1665      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
 10.178  13.534   0.001   0.003  -0.001  -0.004  -0.010   0.004
 13.534  17.996   0.002   0.004  -0.002  -0.006  -0.014   0.005
  0.001   0.002  -4.314   0.001  -0.003   8.443  -0.003   0.005
  0.003   0.004   0.001  -4.312   0.001  -0.003   8.438  -0.002
 -0.001  -0.002  -0.003   0.001  -4.308   0.005  -0.002   8.431
 -0.004  -0.006   8.443  -0.003   0.005 -18.655   0.005  -0.010
 -0.010  -0.014  -0.003   8.438  -0.002   0.005 -18.647   0.003
  0.004   0.005   0.005  -0.002   8.431  -0.010   0.003 -18.633
 total augmentation occupancy for first ion, spin component:           1
  7.258  -3.077   0.104   0.201  -0.043   0.016   0.031  -0.007
 -3.077   1.332  -0.079  -0.159   0.039  -0.009  -0.017   0.004
  0.104  -0.079   1.590  -0.000  -0.006   0.137  -0.003   0.005
  0.201  -0.159  -0.000   1.588   0.002  -0.003   0.131  -0.002
 -0.043   0.039  -0.006   0.002   1.602   0.005  -0.002   0.124
  0.016  -0.009   0.137  -0.003   0.005   0.012  -0.000   0.001
  0.031  -0.017  -0.003   0.131  -0.002  -0.000   0.011  -0.000
 -0.007   0.004   0.005  -0.002   0.124   0.001  -0.000   0.010


------------------------ 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    4991.53738  3840.36088  5338.69734   627.32787  -450.89516  1337.44171
  Hartree  6982.77880  5968.67918  7576.79974   532.09638  -380.27358  1299.46439
  E(xc)    -723.72222  -723.96348  -723.83478     0.24555    -0.26193    -0.10600
  Local  -13966.00798-11797.97929-14883.59588 -1152.68516   809.89191 -2640.42499
  n-local   -65.08364   -62.41177   -63.86384    -0.21332    -0.47043    -1.82464
  augment    10.95534    10.15079    10.04872    -0.28960     1.46995     0.00835
  Kinetic  2745.49765  2740.39829  2722.27103    -5.70684    19.60749     5.52903
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -11.2819330    -12.0026695    -10.7149177      0.7748907     -0.9317532      0.0878552
  in kB       -2.0084064     -2.1367117     -1.9074665      0.1379458     -0.1658704      0.0156400
  external PRESSURE =      -2.0175282 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
 -----------------------------------------------------------------------------------------------
   0.953E+02 -.314E+02 -.106E+03   -.941E+02 0.300E+02 0.103E+03   -.113E+01 0.142E+01 0.332E+01   -.554E-04 -.181E-04 0.372E-04
   0.559E+02 0.183E+03 0.247E+02   -.556E+02 -.180E+03 -.243E+02   -.300E+00 -.305E+01 -.342E+00   -.154E-04 -.657E-04 -.152E-04
   0.152E+03 0.112E+03 0.252E+02   -.151E+03 -.109E+03 -.249E+02   -.173E+01 -.253E+01 -.243E+00   -.194E-04 0.245E-04 0.457E-05
   -.130E+03 -.290E+02 -.103E+03   0.127E+03 0.291E+02 0.100E+03   0.253E+01 -.146E+00 0.260E+01   0.282E-04 -.266E-04 -.670E-06
   0.794E+02 -.568E+02 -.960E+02   -.765E+02 0.564E+02 0.949E+02   -.299E+01 0.433E+00 0.105E+01   0.105E-03 -.189E-04 0.946E-04
   0.547E+02 -.148E+03 -.612E+02   -.525E+02 0.146E+03 0.598E+02   -.219E+01 0.169E+01 0.131E+01   0.250E-04 -.603E-04 0.663E-04
   0.808E+02 0.539E+02 -.277E+01   -.832E+02 -.558E+02 0.120E+01   0.217E+01 0.181E+01 0.152E+01   -.895E-04 -.581E-04 -.330E-04
   0.115E+03 0.232E+02 -.201E+02   -.115E+03 -.260E+02 0.218E+02   0.642E-01 0.281E+01 -.177E+01   -.616E-04 0.907E-05 0.266E-04
   -.244E+02 -.160E+03 0.241E+02   0.261E+02 0.163E+03 -.255E+02   -.178E+01 -.229E+01 0.143E+01   -.960E-04 0.118E-03 -.791E-05
   -.551E+02 0.979E+02 0.762E+02   0.567E+02 -.986E+02 -.768E+02   -.164E+01 0.800E+00 0.554E+00   0.757E-04 -.218E-03 -.591E-04
   0.135E+02 0.162E+03 -.765E+02   -.137E+02 -.164E+03 0.778E+02   0.196E+00 0.204E+01 -.117E+01   -.201E-04 -.182E-03 0.797E-04
   -.351E+02 -.490E+02 -.474E+02   0.332E+02 0.518E+02 0.481E+02   0.195E+01 -.292E+01 -.689E+00   0.358E-04 0.539E-04 -.716E-04
   -.380E+02 -.891E+02 -.550E+02   0.361E+02 0.886E+02 0.576E+02   0.191E+01 0.534E+00 -.259E+01   0.694E-04 -.379E-04 -.109E-04
   -.204E+03 0.102E+03 0.504E+02   0.206E+03 -.104E+03 -.519E+02   -.210E+01 0.227E+01 0.166E+01   0.384E-04 -.292E-03 -.178E-04
   0.532E+02 0.970E+02 0.860E+02   -.553E+02 -.974E+02 -.877E+02   0.208E+01 0.378E+00 0.212E+01   0.197E-03 -.116E-03 0.286E-04
   0.795E+02 0.111E+03 -.994E+02   -.806E+02 -.111E+03 0.101E+03   0.118E+01 0.266E+00 -.178E+01   0.197E-03 -.311E-04 0.114E-04
   -.870E+02 -.539E+02 0.265E+03   0.122E+03 0.484E+02 -.277E+03   -.350E+02 0.558E+01 0.117E+02   -.726E-04 -.435E-04 -.497E-04
   0.708E+02 -.587E+02 -.100E+03   -.775E+02 0.563E+02 0.118E+03   0.678E+01 0.247E+01 -.171E+02   -.834E-04 -.161E-04 -.240E-04
   0.622E+02 -.114E+03 0.243E+03   -.283E+02 0.105E+03 -.241E+03   -.340E+02 0.869E+01 -.137E+01   0.628E-05 -.861E-04 -.166E-04
   0.230E+03 -.229E+03 -.554E+02   -.214E+03 0.262E+03 0.481E+02   -.162E+02 -.335E+02 0.730E+01   0.604E-05 -.208E-04 0.101E-03
   -.161E+02 0.196E+02 0.287E+03   -.208E+01 -.476E+02 -.304E+03   0.181E+02 0.279E+02 0.173E+02   0.197E-03 -.897E-04 -.102E-03
   -.207E+03 0.464E+02 -.807E+02   0.214E+03 -.445E+02 0.951E+02   -.631E+01 -.191E+01 -.145E+02   0.261E-04 -.281E-03 -.700E-04
   -.895E+02 -.113E+03 0.250E+03   0.808E+02 0.792E+02 -.256E+03   0.860E+01 0.336E+02 0.536E+01   0.956E-04 -.140E-03 -.961E-04
   -.305E+03 -.174E+03 -.284E+02   0.332E+03 0.160E+03 0.509E+01   -.266E+02 0.134E+02 0.234E+02   0.197E-04 -.163E-03 -.365E-04
   -.102E+02 0.492E+02 -.101E+02   0.102E+02 -.506E+02 0.109E+02   0.306E-01 0.132E+01 -.814E+00   -.144E-03 -.133E-03 0.456E-04
   0.946E+02 0.428E+02 -.202E+03   -.936E+02 -.586E+02 0.206E+03   -.116E+01 0.158E+02 -.374E+01   -.476E-04 0.576E-04 0.933E-04
   -.175E+01 -.124E+03 0.726E+02   -.130E+02 0.125E+03 -.792E+02   0.148E+02 -.102E+01 0.665E+01   0.280E-03 -.463E-04 0.676E-04
   -.368E+02 0.126E+03 0.185E+01   0.360E+02 -.127E+03 -.177E+01   0.740E+00 0.571E+00 -.416E+00   0.174E-03 -.158E-03 0.673E-04
   -.683E+02 0.777E+02 -.210E+03   0.566E+02 -.829E+02 0.215E+03   0.128E+02 0.512E+01 -.452E+01   0.102E-04 -.691E-04 -.115E-03
   -.693E+02 0.180E+03 0.998E+02   0.553E+02 -.181E+03 -.106E+03   0.139E+02 0.127E+01 0.587E+01   -.768E-05 0.119E-03 0.787E-04
   0.434E+02 0.272E+02 -.722E+02   -.450E+02 -.299E+02 0.764E+02   0.163E+01 0.265E+01 -.424E+01   -.198E-04 -.219E-05 0.241E-04
   0.815E+01 -.740E+02 -.423E+02   -.701E+01 0.788E+02 0.440E+02   -.115E+01 -.485E+01 -.175E+01   -.151E-04 0.429E-05 0.174E-04
   0.435E+02 -.501E+02 0.758E+02   -.494E+02 0.537E+02 -.795E+02   0.597E+01 -.371E+01 0.377E+01   -.226E-04 0.230E-05 -.197E-04
   0.264E+02 0.631E+02 -.496E+02   -.271E+02 -.654E+02 0.544E+02   0.752E+00 0.232E+01 -.480E+01   -.413E-06 -.176E-04 0.206E-05
   -.366E+02 0.603E+02 0.334E+02   0.412E+02 -.622E+02 -.354E+02   -.464E+01 0.191E+01 0.197E+01   0.328E-05 -.258E-04 -.593E-05
   0.492E+02 0.580E+02 0.411E+02   -.530E+02 -.596E+02 -.444E+02   0.386E+01 0.166E+01 0.330E+01   0.200E-05 -.151E-04 -.675E-05
   0.714E+02 0.138E+02 0.471E+02   -.753E+02 -.132E+02 -.508E+02   0.387E+01 -.598E+00 0.369E+01   0.524E-05 0.199E-05 0.491E-05
   0.566E+02 0.401E+02 -.475E+02   -.589E+02 -.419E+02 0.520E+02   0.231E+01 0.175E+01 -.451E+01   -.193E-05 0.104E-04 0.503E-05
   0.308E+01 0.680E+02 0.275E+02   0.132E+00 -.720E+02 -.292E+02   -.320E+01 0.399E+01 0.174E+01   -.794E-05 0.125E-04 0.864E-06
   0.646E+02 -.605E+02 0.925E+02   -.692E+02 0.645E+02 -.981E+02   0.463E+01 -.401E+01 0.559E+01   -.786E-06 -.119E-04 -.784E-05
   0.113E+03 0.121E+01 -.436E+02   -.120E+03 -.316E+01 0.469E+02   0.738E+01 0.196E+01 -.322E+01   0.297E-04 0.420E-05 0.762E-05
   -.122E+02 -.353E+02 0.484E+02   0.132E+02 0.362E+02 -.514E+02   -.106E+01 -.917E+00 0.287E+01   -.210E-04 0.135E-04 -.259E-04
   0.800E+01 -.625E+02 -.276E+02   -.808E+01 0.648E+02 0.295E+02   0.801E-01 -.241E+01 -.189E+01   -.194E-04 0.197E-04 0.202E-04
   -.147E+02 0.405E+02 -.848E+01   0.163E+02 -.427E+02 0.102E+02   -.155E+01 0.212E+01 -.163E+01   0.354E-04 -.651E-04 0.198E-04
   -.727E+01 0.239E+02 0.558E+02   0.734E+01 -.247E+02 -.587E+02   -.115E+00 0.791E+00 0.296E+01   0.114E-04 -.455E-04 -.464E-04
   0.255E+02 0.598E+02 -.162E+01   -.274E+02 -.618E+02 0.401E+00   0.192E+01 0.205E+01 0.124E+01   -.203E-05 -.333E-04 -.585E-06
   -.172E+02 0.437E+02 -.313E+02   0.196E+02 -.451E+02 0.325E+02   -.244E+01 0.146E+01 -.122E+01   0.697E-05 -.305E-04 0.123E-04
   0.855E+02 -.189E+02 -.253E+02   -.921E+02 0.211E+02 0.241E+02   0.667E+01 -.222E+01 0.120E+01   -.762E-04 0.303E-04 0.414E-05
   -.183E+02 -.445E+02 -.780E+02   0.217E+02 0.489E+02 0.828E+02   -.333E+01 -.436E+01 -.471E+01   0.279E-04 0.525E-04 0.598E-04
   -.468E+02 -.360E+02 0.649E+02   0.521E+02 0.379E+02 -.695E+02   -.528E+01 -.192E+01 0.450E+01   0.796E-04 0.258E-04 -.596E-04
   -.368E+00 -.561E+02 -.596E+02   0.117E+01 0.595E+02 0.661E+02   -.792E+00 -.330E+01 -.636E+01   0.261E-04 0.407E-04 0.745E-04
   -.203E+02 -.104E+02 -.856E+02   0.197E+02 0.105E+02 0.909E+02   0.609E+00 -.774E-01 -.523E+01   0.742E-06 -.347E-05 0.127E-04
   -.938E+02 0.157E+02 -.741E+01   0.987E+02 -.175E+02 0.657E+01   -.493E+01 0.174E+01 0.851E+00   -.161E-05 -.909E-05 -.769E-05
   -.382E+02 -.615E+02 0.767E+02   0.416E+02 0.684E+02 -.799E+02   -.330E+01 -.678E+01 0.316E+01   0.111E-04 -.343E-04 -.879E-05
   0.141E+02 -.583E+01 -.817E+02   -.141E+02 0.502E+01 0.870E+02   0.418E-01 0.797E+00 -.532E+01   0.136E-04 -.768E-05 0.324E-04
   0.425E+02 0.269E+02 0.420E+01   -.456E+02 -.307E+02 -.639E+01   0.306E+01 0.385E+01 0.225E+01   0.445E-04 -.183E-04 0.322E-04
   0.423E+02 -.637E+02 -.890E+01   -.446E+02 0.684E+02 0.794E+01   0.230E+01 -.468E+01 0.972E+00   0.222E-04 0.692E-05 0.266E-04
   0.115E+02 -.817E+02 0.140E+02   -.117E+02 0.866E+02 -.162E+02   0.200E+00 -.494E+01 0.211E+01   0.447E-05 -.402E-04 0.230E-04
   0.426E+01 -.354E+02 -.733E+02   -.400E+01 0.360E+02 0.786E+02   -.242E+00 -.569E+00 -.531E+01   0.196E-05 -.141E-04 0.147E-04
   0.621E+02 -.145E+02 -.520E+00   -.669E+02 0.121E+02 -.555E+00   0.475E+01 0.232E+01 0.106E+01   0.261E-04 -.318E-05 0.189E-04
   -.325E+02 -.893E+02 0.874E+02   0.343E+02 0.958E+02 -.926E+02   -.177E+01 -.638E+01 0.514E+01   0.736E-05 -.400E-04 -.128E-04
   -.361E+02 -.896E+02 -.714E+02   0.363E+02 0.954E+02 0.769E+02   -.262E+00 -.592E+01 -.565E+01   -.212E-05 -.625E-04 -.250E-04
   -.461E+02 0.151E+02 0.514E+02   0.468E+02 -.152E+02 -.545E+02   -.710E+00 0.160E+00 0.301E+01   0.484E-05 -.315E-04 0.123E-04
   -.709E+02 0.258E+02 -.193E+02   0.733E+02 -.267E+02 0.209E+02   -.242E+01 0.832E+00 -.172E+01   -.212E-04 -.315E-04 -.773E-05
   0.373E+02 0.433E+02 -.578E+00   -.399E+02 -.446E+02 0.156E+01   0.262E+01 0.131E+01 -.102E+01   0.479E-04 -.479E-05 0.927E-06
   0.700E+01 0.787E+00 0.520E+02   -.757E+01 0.115E+01 -.546E+02   0.557E+00 -.185E+01 0.252E+01   0.418E-04 -.343E-04 0.254E-04
   0.376E+02 -.255E+01 -.279E+02   -.399E+02 0.449E+01 0.281E+02   0.231E+01 -.198E+01 -.285E+00   0.569E-04 -.295E-04 0.874E-05
   0.180E+02 0.572E+02 -.251E+02   -.190E+02 -.601E+02 0.256E+02   0.106E+01 0.288E+01 -.446E+00   0.449E-04 0.275E-04 -.261E-04
   -.266E+02 -.563E+02 -.558E+02   0.277E+02 0.621E+02 0.573E+02   -.115E+01 -.648E+01 -.170E+01   -.605E-05 -.703E-04 -.352E-04
   -.734E+02 0.556E+02 -.454E+02   0.776E+02 -.586E+02 0.466E+02   -.512E+01 0.375E+01 -.149E+01   -.460E-04 0.331E-04 -.513E-04
   -.697E+02 0.110E+02 0.649E+02   0.748E+02 -.947E+01 -.696E+02   -.510E+01 -.159E+01 0.476E+01   -.637E-04 0.718E-05 0.841E-04
   -.345E+02 0.842E+02 -.324E+02   0.366E+02 -.901E+02 0.369E+02   -.197E+01 0.562E+01 -.434E+01   -.265E-04 0.110E-03 -.404E-04
 -----------------------------------------------------------------------------------------------
   0.391E+02 -.592E+02 -.340E+02   -.156E-12 0.711E-13 0.703E-12   -.390E+02 0.592E+02 0.340E+02   0.108E-02 -.227E-02 0.234E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.24383     10.56289      4.70588         0.064078      0.000634      0.022210
      7.78571      7.94769      3.99395         0.015380     -0.009835      0.018978
      3.88610      9.14380      3.22943         0.008547      0.009017      0.003614
     19.60543     12.76881      7.47478        -0.002522      0.045617      0.002653
     16.72697     11.59657      7.56187        -0.107875      0.037925     -0.020839
     18.07708     15.50096      7.46465         0.006194      0.001922      0.003103
      7.85849      9.81190      4.08251        -0.166929     -0.088359     -0.048043
      4.84253     10.73161      3.49732        -0.006477      0.015480      0.002474
     10.60033     10.81158      5.23213        -0.089890      0.131739      0.052143
     13.24771      9.50174      5.20460         0.005375      0.053481     -0.126359
     11.02867      8.46729      7.09198        -0.024922     -0.173282      0.098431
     18.41462     11.49227      6.78129         0.063684     -0.127674      0.087287
     19.51503     14.49873      6.79748         0.046557      0.014202     -0.000699
     19.30394      8.42880      6.71061        -0.007352      0.080045      0.197795
     17.34442      6.40385      5.64274         0.061925     -0.033207      0.328159
     17.18267      7.30105      8.56236         0.073192      0.138242      0.188023
      8.21801     10.42730      2.59263        -0.035340      0.107335     -0.083186
      9.05707     10.23518      5.13297         0.063904      0.015218      0.069989
      5.57122     11.25597      2.08255        -0.025321      0.018002     -0.011039
      3.78827     11.95197      3.92545        -0.042295     -0.019127     -0.004327
     18.26825     11.66137      5.14273        -0.051838     -0.142805      0.018349
     19.01945      9.99604      7.12854        -0.022548     -0.018763     -0.061376
     19.41614     14.26645      5.14080        -0.077945     -0.085498      0.079441
     20.93604     15.33921      7.03923        -0.021398      0.143853      0.134083
     11.63407      9.55197      5.85516         0.013426     -0.033803     -0.026590
     10.14746      9.21081      8.37831        -0.139459     -0.007909     -0.131433
     13.85879     11.11662      5.24803         0.068347     -0.000339      0.015028
     17.93923      7.39035      6.98439        -0.079887     -0.141209     -0.335206
     18.24517      7.69528      9.85837         1.052105     -0.001731      0.540580
     18.37402      5.13629      5.07159        -0.094868      0.396199     -0.245549
      5.89433      9.99962      5.58819         0.004691     -0.005384      0.001815
      6.48257     11.58133      5.06177        -0.005176      0.000398     -0.006592
      7.46717     10.88020      2.14963         0.070809     -0.079641      0.052425
      7.62405      7.48181      4.97793         0.003711      0.021728     -0.009081
      8.73494      7.56254      3.59122        -0.002009     -0.020828      0.001905
      6.98194      7.61787      3.31764         0.004457     -0.004664      0.006685
      3.09457      9.27727      2.47730        -0.025342      0.000837     -0.020763
      3.41274      8.79803      4.16157        -0.007616     -0.004790      0.009842
      4.54678      8.33728      2.87810         0.010814      0.003463     -0.001558
      5.00861     11.71945      1.44146         0.017184     -0.003855      0.004371
      2.93168     11.69360      4.29932         0.014980      0.015138     -0.010198
     11.09858     11.22631      3.89728         0.016002      0.012127     -0.080948
     10.55719     11.98465      6.16025        -0.001391     -0.062870     -0.034700
     13.99059      8.48052      5.99513         0.064347     -0.081806      0.074259
     13.30587      9.11901      3.75999        -0.037887     -0.012140      0.018261
     10.08638      7.47732      6.48691         0.031320      0.043265      0.019502
     12.21538      7.77500      7.67983        -0.053011      0.053567     -0.032248
      9.19853      9.54071      8.20029         0.078625     -0.047541      0.012704
     10.61640      9.83512      9.02729         0.073843      0.060717      0.075269
     14.61487     11.38065      4.61981         0.019098      0.006930     -0.060385
     13.98215     11.57212      6.14842         0.011448      0.055536      0.076437
     19.47059     12.79413      8.56973         0.050672      0.022991      0.008804
     20.63269     12.40966      7.28790        -0.004031     -0.014584      0.011138
     18.67034     12.47691      4.78810         0.066586      0.156994     -0.052583
     16.72992     11.43714      8.65075         0.046549     -0.012565     -0.034383
     16.10347     10.81413      7.10245        -0.083018      0.019273      0.054863
     16.25668     12.57258      7.35776        -0.002992     -0.046212      0.014134
     18.04800     16.51095      7.02755         0.007812     -0.001191     -0.017575
     18.14236     15.61364      8.55891         0.015555     -0.007779     -0.006771
     17.11271     15.01797      7.24628         0.013809     -0.014350     -0.018652
     19.62055     15.01847      4.56687         0.032774      0.098134     -0.066063
     20.93774     16.03710      7.71703        -0.001037     -0.127158     -0.124462
     19.63798      8.32581      5.26250         0.029852     -0.017731     -0.089517
     20.47766      8.01996      7.53744        -0.010546     -0.023572     -0.039817
     16.08967      5.77666      6.15438         0.021490      0.014255     -0.029537
     17.09846      7.26659      4.46564        -0.016855      0.086079     -0.135318
     16.05774      8.27841      8.69152         0.009240     -0.043208     -0.068353
     16.69113      5.90901      8.75829        -0.012881     -0.043254     -0.039591
     18.43059      8.68278     10.10682        -0.121629     -0.727878     -0.193501
     19.07597      7.09840     10.08530        -0.941542      0.713874     -0.281298
     19.11012      5.36581      4.40587        -0.026421     -0.042452      0.032183
     18.65395      4.37520      5.67236         0.091870     -0.265221      0.211598
 -----------------------------------------------------------------------------------
    total drift:                                0.016809     -0.054712      0.003718


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -383.4592916886 eV

  energy  without entropy=     -383.5083381770  energy(sigma->0) =     -383.47564052
 


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




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



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        0.672   1.493   0.013   2.178
    2        0.672   1.505   0.017   2.194
    3        0.672   1.505   0.017   2.193
    4        0.672   1.495   0.013   2.180
    5        0.672   1.506   0.017   2.196
    6        0.671   1.503   0.017   2.191
    7        0.667   0.962   0.336   1.965
    8        0.673   0.959   0.318   1.950
    9        0.678   0.963   0.268   1.908
   10        0.680   0.987   0.240   1.907
   11        0.679   0.980   0.235   1.894
   12        0.666   0.963   0.336   1.966
   13        0.672   0.958   0.317   1.947
   14        0.673   0.965   0.274   1.912
   15        0.679   0.978   0.232   1.889
   16        0.680   0.981   0.239   1.899
   17        1.243   2.950   0.010   4.204
   18        1.236   2.973   0.005   4.214
   19        1.242   2.952   0.010   4.204
   20        1.245   2.943   0.010   4.199
   21        1.243   2.952   0.010   4.206
   22        1.235   2.975   0.005   4.214
   23        1.242   2.953   0.010   4.205
   24        1.245   2.941   0.010   4.196
   25        0.974   2.199   0.006   3.179
   26        0.965   2.231   0.014   3.210
   27        0.967   2.232   0.014   3.213
   28        0.974   2.193   0.006   3.173
   29        0.959   2.216   0.013   3.188
   30        0.964   2.236   0.014   3.214
   31        0.159   0.002   0.000   0.162
   32        0.158   0.002   0.000   0.161
   33        0.147   0.006   0.000   0.154
   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        0.162   0.002   0.000   0.164
   38        0.161   0.002   0.000   0.164
   39        0.161   0.002   0.000   0.163
   40        0.154   0.006   0.000   0.160
   41        0.155   0.006   0.000   0.161
   42        0.152   0.001   0.000   0.153
   43        0.152   0.001   0.000   0.152
   44        0.152   0.001   0.000   0.153
   45        0.151   0.001   0.000   0.152
   46        0.152   0.001   0.000   0.152
   47        0.151   0.001   0.000   0.152
   48        0.160   0.004   0.000   0.164
   49        0.162   0.004   0.000   0.166
   50        0.160   0.004   0.000   0.165
   51        0.162   0.004   0.000   0.166
   52        0.159   0.002   0.000   0.162
   53        0.158   0.002   0.000   0.161
   54        0.150   0.006   0.000   0.156
   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   0.163
   60        0.161   0.002   0.000   0.163
   61        0.155   0.006   0.000   0.161
   62        0.154   0.006   0.000   0.160
   63        0.152   0.001   0.000   0.153
   64        0.152   0.001   0.000   0.153
   65        0.151   0.001   0.000   0.152
   66        0.152   0.001   0.000   0.153
   67        0.151   0.001   0.000   0.152
   68        0.152   0.001   0.000   0.153
   69        0.156   0.004   0.000   0.160
   70        0.153   0.003   0.000   0.157
   71        0.161   0.004   0.000   0.165
   72        0.163   0.004   0.000   0.168
--------------------------------------------------
tot          33.10   55.76    3.03   91.89
 

 total amount of memory used by VASP MPI-rank0   563008. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7976. kBytes
   fftplans  :     111241. kBytes
   grid      :     300664. kBytes
   one-center:        221. kBytes
   wavefun   :     112906. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      712.998
                            User time (sec):      637.499
                          System time (sec):       75.499
                         Elapsed time (sec):      716.351
  
                   Maximum memory used (kb):     1305004.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       378459
                          Major page faults:            0
                 Voluntary context switches:        12826