iterations/neb0_image08_iter68_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  12:45:54
 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  0.223  0.525  0.341-  31 1.10  32 1.11   8 1.83   7 1.86
   2  0.277  0.394  0.294-  36 1.09  34 1.10  35 1.10   7 1.86
   3  0.147  0.454  0.243-  37 1.10  39 1.10  38 1.10   8 1.87
   4  0.649  0.652  0.472-  52 1.11  53 1.11  13 1.84  12 1.95
   5  0.561  0.581  0.517-  56 0.91  55 0.93  57 0.95  12 1.87
   6  0.588  0.775  0.470-  60 1.09  58 1.09  59 1.09  13 1.82
   7  0.276  0.487  0.300-  17 1.65  18 1.67   2 1.86   1 1.86
   8  0.178  0.534  0.261-  20 1.67  19 1.68   1 1.83   3 1.87
   9  0.364  0.536  0.377-  43 1.41  42 1.47  18 1.66  25 1.78
  10  0.448  0.473  0.345-  45 1.37  44 1.38  27 1.76  25 1.81
  11  0.382  0.416  0.501-  46 1.48  47 1.50  26 1.72  25 1.78
  12  0.610  0.578  0.441-  21 1.64  22 1.65   5 1.87   4 1.95
  13  0.636  0.734  0.423-  24 1.58  23 1.65   6 1.82   4 1.84
  14  0.629  0.420  0.420-  64 1.46  63 1.50  22 1.64  28 1.75
  15  0.562  0.325  0.352-  65 1.50  66 1.52  28 1.69  30 1.73
  16  0.557  0.369  0.546-  67 1.47  68 1.51  29 1.71  28 1.79
  17  0.291  0.519  0.203-  33 0.98   7 1.65
  18  0.311  0.511  0.380-   9 1.66   7 1.67
  19  0.202  0.561  0.167-  40 0.96   8 1.68
  20  0.142  0.595  0.289-  41 0.96   8 1.67
  21  0.589  0.590  0.340-  54 0.96  12 1.64
  22  0.627  0.500  0.443-  14 1.64  12 1.65
  23  0.632  0.717  0.316-  61 0.97  13 1.65
  24  0.680  0.778  0.436-  62 0.99  13 1.58
  25  0.396  0.466  0.407-  11 1.78   9 1.78  10 1.81
  26  0.355  0.460  0.585-  49 1.01  48 1.02  11 1.72
  27  0.448  0.560  0.326-  51 0.37  50 1.05  10 1.76
  28  0.580  0.374  0.436-  15 1.69  14 1.75  16 1.79
  29  0.593  0.386  0.631-  69 1.00  70 1.01  16 1.71
  30  0.595  0.261  0.311-  71 1.02  72 1.03  15 1.73
  31  0.213  0.496  0.401-   1 1.10
  32  0.233  0.575  0.365-   1 1.11
  33  0.266  0.541  0.171-  17 0.98
  34  0.272  0.372  0.360-   2 1.10
  35  0.309  0.376  0.268-   2 1.10
  36  0.251  0.377  0.249-   2 1.09
  37  0.120  0.460  0.193-   3 1.10
  38  0.131  0.437  0.306-   3 1.10
  39  0.169  0.414  0.220-   3 1.10
  40  0.184  0.583  0.124-  19 0.96
  41  0.114  0.581  0.316-  20 0.96
  42  0.368  0.553  0.282-   9 1.47
  43  0.370  0.591  0.435-   9 1.41
  44  0.480  0.446  0.399-  10 1.38
  45  0.449  0.433  0.270-  10 1.37
  46  0.351  0.364  0.468-  11 1.48
  47  0.424  0.387  0.536-  11 1.50
  48  0.323  0.474  0.576-  26 1.02
  49  0.373  0.487  0.629-  26 1.01
  50  0.481  0.577  0.319-  27 1.05
  51  0.442  0.570  0.343-  27 0.37
  52  0.644  0.648  0.545-   4 1.11
  53  0.684  0.634  0.461-   4 1.11
  54  0.600  0.625  0.302-  21 0.96
  55  0.566  0.594  0.576-   5 0.93
  56  0.554  0.537  0.519-   5 0.91
  57  0.538  0.610  0.498-   5 0.95
  58  0.586  0.825  0.440-   6 1.09
  59  0.588  0.782  0.542-   6 1.09
  60  0.556  0.751  0.454-   6 1.09
  61  0.636  0.755  0.276-  23 0.97
  62  0.682  0.810  0.486-  24 0.99
  63  0.638  0.417  0.321-  14 1.50
  64  0.667  0.397  0.473-  14 1.46
  65  0.520  0.292  0.382-  15 1.50
  66  0.553  0.367  0.269-  15 1.52
  67  0.521  0.417  0.556-  16 1.47
  68  0.540  0.299  0.555-  16 1.51
  69  0.598  0.434  0.648-  29 1.00
  70  0.620  0.358  0.645-  29 1.01
  71  0.620  0.271  0.266-  30 1.02
  72  0.605  0.221  0.350-  30 1.03
 
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The distance between some ions is very small. Please check the          |
|     nearest-neighbor list in the OUTCAR file.                               |
|     I HOPE YOU KNOW WHAT YOU ARE DOING!                                     |
|                                                                             |
 -----------------------------------------------------------------------------

  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)
     0.223268720  0.524892010  0.341440430
     0.276889190  0.394440450  0.293951600
     0.146646440  0.453927780  0.243017540
     0.648985370  0.651993930  0.472225080
     0.560811530  0.581375630  0.517262150
     0.587689410  0.775134940  0.469836180
     0.276106920  0.487133660  0.300279850
     0.177561380  0.534146360  0.261275260
     0.363832380  0.536440040  0.376930540
     0.447768780  0.472940280  0.344801310
     0.381521820  0.416357840  0.501053980
     0.609840780  0.578142320  0.440545300
     0.636447030  0.733883500  0.422735580
     0.629236690  0.420226220  0.419975480
     0.562023390  0.324874900  0.351611120
     0.557461330  0.369422380  0.546189810
     0.290619240  0.518705970  0.202590340
     0.311232320  0.510688960  0.380447310
     0.202497320  0.560925180  0.167381920
     0.141817580  0.594548480  0.288825180
     0.589425340  0.589878230  0.340082260
     0.627497170  0.500107950  0.442899180
     0.631943490  0.716538920  0.315666380
     0.679946830  0.777605320  0.436121770
     0.396432080  0.465680470  0.407020370
     0.355105310  0.459500200  0.585341020
     0.447509440  0.559578360  0.325632580
     0.580428970  0.373787160  0.436179700
     0.593342420  0.386461900  0.631404260
     0.595342160  0.261040720  0.311062430
     0.212904710  0.496369840  0.400873730
     0.233057900  0.575227550  0.365133910
     0.266291050  0.541306810  0.171206450
     0.271851330  0.371626350  0.359746240
     0.308803330  0.376090890  0.267565970
     0.250594280  0.376882380  0.249183910
     0.120104200  0.459698300  0.192883130
     0.131343110  0.436567750  0.305781630
     0.169295660  0.414048030  0.220020500
     0.184210630  0.583065050  0.123819590
     0.114145970  0.581205110  0.315862700
     0.367570150  0.553483080  0.281939040
     0.370174040  0.590820600  0.435097380
     0.480355430  0.445814860  0.399277340
     0.448787180  0.432917820  0.270328250
     0.350730040  0.363907740  0.468475440
     0.423926410  0.387391080  0.536423140
     0.322932850  0.473698200  0.575715740
     0.372946450  0.486984950  0.629225270
     0.480519870  0.576654030  0.319498310
     0.441916080  0.569871420  0.342546540
     0.644397530  0.648147250  0.545238520
     0.683500360  0.634072320  0.461259530
     0.600258000  0.624835130  0.302396830
     0.566258740  0.593540970  0.576106750
     0.554285560  0.536856910  0.519293470
     0.537511250  0.609875890  0.497854370
     0.586445460  0.824676250  0.439669860
     0.588146050  0.782178040  0.542213880
     0.556366380  0.750542460  0.453585300
     0.635909380  0.754733370  0.276148710
     0.682193380  0.810011410  0.486156700
     0.637786060  0.417092600  0.321359010
     0.666993060  0.397014050  0.472504340
     0.519981040  0.291747880  0.382486920
     0.552509050  0.366561240  0.269247870
     0.520752010  0.417167480  0.556390460
     0.539604700  0.299061720  0.554525000
     0.597904530  0.434209630  0.647770410
     0.620417700  0.358265590  0.644828040
     0.620061500  0.271256100  0.265921230
     0.604704660  0.221444780  0.350460720

  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) 
   0.22326872  0.52489201  0.34144043
   0.27688919  0.39444045  0.29395160
   0.14664644  0.45392778  0.24301754
   0.64898537  0.65199393  0.47222508
   0.56081153  0.58137563  0.51726215
   0.58768941  0.77513494  0.46983618
   0.27610692  0.48713366  0.30027985
   0.17756138  0.53414636  0.26127526
   0.36383238  0.53644004  0.37693054
   0.44776878  0.47294028  0.34480131
   0.38152182  0.41635784  0.50105398
   0.60984078  0.57814232  0.44054530
   0.63644703  0.73388350  0.42273558
   0.62923669  0.42022622  0.41997548
   0.56202339  0.32487490  0.35161112
   0.55746133  0.36942238  0.54618981
   0.29061924  0.51870597  0.20259034
   0.31123232  0.51068896  0.38044731
   0.20249732  0.56092518  0.16738192
   0.14181758  0.59454848  0.28882518
   0.58942534  0.58987823  0.34008226
   0.62749717  0.50010795  0.44289918
   0.63194349  0.71653892  0.31566638
   0.67994683  0.77760532  0.43612177
   0.39643208  0.46568047  0.40702037
   0.35510531  0.45950020  0.58534102
   0.44750944  0.55957836  0.32563258
   0.58042897  0.37378716  0.43617970
   0.59334242  0.38646190  0.63140426
   0.59534216  0.26104072  0.31106243
   0.21290471  0.49636984  0.40087373
   0.23305790  0.57522755  0.36513391
   0.26629105  0.54130681  0.17120645
   0.27185133  0.37162635  0.35974624
   0.30880333  0.37609089  0.26756597
   0.25059428  0.37688238  0.24918391
   0.12010420  0.45969830  0.19288313
   0.13134311  0.43656775  0.30578163
   0.16929566  0.41404803  0.22002050
   0.18421063  0.58306505  0.12381959
   0.11414597  0.58120511  0.31586270
   0.36757015  0.55348308  0.28193904
   0.37017404  0.59082060  0.43509738
   0.48035543  0.44581486  0.39927734
   0.44878718  0.43291782  0.27032825
   0.35073004  0.36390774  0.46847544
   0.42392641  0.38739108  0.53642314
   0.32293285  0.47369820  0.57571574
   0.37294645  0.48698495  0.62922527
   0.48051987  0.57665403  0.31949831
   0.44191608  0.56987142  0.34254654
   0.64439753  0.64814725  0.54523852
   0.68350036  0.63407232  0.46125953
   0.60025800  0.62483513  0.30239683
   0.56625874  0.59354097  0.57610675
   0.55428556  0.53685691  0.51929347
   0.53751125  0.60987589  0.49785437
   0.58644546  0.82467625  0.43966986
   0.58814605  0.78217804  0.54221388
   0.55636638  0.75054246  0.45358530
   0.63590938  0.75473337  0.27614871
   0.68219338  0.81001141  0.48615670
   0.63778606  0.41709260  0.32135901
   0.66699306  0.39701405  0.47250434
   0.51998104  0.29174788  0.38248692
   0.55250905  0.36656124  0.26924787
   0.52075201  0.41716748  0.55639046
   0.53960470  0.29906172  0.55452500
   0.59790453  0.43420963  0.64777041
   0.62041770  0.35826559  0.64482804
   0.62006150  0.27125610  0.26592123
   0.60470466  0.22144478  0.35046072
 
 position of ions in cartesian coordinates  (Angst):
   6.69806160 10.49784020  5.12160645
   8.30667570  7.88880900  4.40927400
   4.39939320  9.07855560  3.64526310
  19.46956110 13.03987860  7.08337620
  16.82434590 11.62751260  7.75893225
  17.63068230 15.50269880  7.04754270
   8.28320760  9.74267320  4.50419775
   5.32684140 10.68292720  3.91912890
  10.91497140 10.72880080  5.65395810
  13.43306340  9.45880560  5.17201965
  11.44565460  8.32715680  7.51580970
  18.29522340 11.56284640  6.60817950
  19.09341090 14.67767000  6.34103370
  18.87710070  8.40452440  6.29963220
  16.86070170  6.49749800  5.27416680
  16.72383990  7.38844760  8.19284715
   8.71857720 10.37411940  3.03885510
   9.33696960 10.21377920  5.70670965
   6.07491960 11.21850360  2.51072880
   4.25452740 11.89096960  4.33237770
  17.68276020 11.79756460  5.10123390
  18.82491510 10.00215900  6.64348770
  18.95830470 14.33077840  4.73499570
  20.39840490 15.55210640  6.54182655
  11.89296240  9.31360940  6.10530555
  10.65315930  9.19000400  8.78011530
  13.42528320 11.19156720  4.88448870
  17.41286910  7.47574320  6.54269550
  17.80027260  7.72923800  9.47106390
  17.86026480  5.22081440  4.66593645
   6.38714130  9.92739680  6.01310595
   6.99173700 11.50455100  5.47700865
   7.98873150 10.82613620  2.56809675
   8.15553990  7.43252700  5.39619360
   9.26409990  7.52181780  4.01348955
   7.51782840  7.53764760  3.73775865
   3.60312600  9.19396600  2.89324695
   3.94029330  8.73135500  4.58672445
   5.07886980  8.28096060  3.30030750
   5.52631890 11.66130100  1.85729385
   3.42437910 11.62410220  4.73794050
  11.02710450 11.06966160  4.22908560
  11.10522120 11.81641200  6.52646070
  14.41066290  8.91629720  5.98916010
  13.46361540  8.65835640  4.05492375
  10.52190120  7.27815480  7.02713160
  12.71779230  7.74782160  8.04634710
   9.68798550  9.47396400  8.63573610
  11.18839350  9.73969900  9.43837905
  14.41559610 11.53308060  4.79247465
  13.25748240 11.39742840  5.13819810
  19.33192590 12.96294500  8.17857780
  20.50501080 12.68144640  6.91889295
  18.00774000 12.49670260  4.53595245
  16.98776220 11.87081940  8.64160125
  16.62856680 10.73713820  7.78940205
  16.12533750 12.19751780  7.46781555
  17.59336380 16.49352500  6.59504790
  17.64438150 15.64356080  8.13320820
  16.69099140 15.01084920  6.80377950
  19.07728140 15.09466740  4.14223065
  20.46580140 16.20022820  7.29235050
  19.13358180  8.34185200  4.82038515
  20.00979180  7.94028100  7.08756510
  15.59943120  5.83495760  5.73730380
  16.57527150  7.33122480  4.03871805
  15.62256030  8.34334960  8.34585690
  16.18814100  5.98123440  8.31787500
  17.93713590  8.68419260  9.71655615
  18.61253100  7.16531180  9.67242060
  18.60184500  5.42512200  3.98881845
  18.14113980  4.42889560  5.25691080
 


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


 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   563015. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7983. 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         2389
 Maximum index for augmentation-charges         1419 (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) : 0.1560337E+04  (-0.4451570E+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  =     15450.26502807
  -Hartree energ DENC   =    -20829.38540349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.72359053
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.04199076
  eigenvalues    EBANDS =     -1133.15800338
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1560.33715467 eV

  energy without entropy =     1560.29516391  energy(sigma->0) =     1560.32315775


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




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



 eigenvalue-minimisations  :   417
 total energy-change (2. order) :-0.1256457E+04  (-0.1180824E+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  =     15450.26502807
  -Hartree energ DENC   =    -20829.38540349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.72359053
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.02325824
  eigenvalues    EBANDS =     -2389.59610152
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       303.88032402 eV

  energy without entropy =      303.85706578  energy(sigma->0) =      303.87257127


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




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



 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.6116159E+03  (-0.6077442E+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  =     15450.26502807
  -Hartree energ DENC   =    -20829.38540349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.72359053
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.02024394
  eigenvalues    EBANDS =     -3001.20903286
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -307.73562163 eV

  energy without entropy =     -307.75586557  energy(sigma->0) =     -307.74236961


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.7074436E+02  (-0.7044857E+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  =     15450.26502807
  -Hartree energ DENC   =    -20829.38540349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.72359053
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.02889535
  eigenvalues    EBANDS =     -3071.96204249
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -378.47997985 eV

  energy without entropy =     -378.50887520  energy(sigma->0) =     -378.48961164


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.1516676E+01  (-0.1513995E+01)
 number of electron     183.9999989 magnetization 
 augmentation part        8.6745549 magnetization 

 Broyden mixing:
  rms(total) = 0.51076E+01    rms(broyden)= 0.51036E+01
  rms(prec ) = 0.52686E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -20829.38540349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.72359053
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.02950286
  eigenvalues    EBANDS =     -3073.47932621
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -379.99665606 eV

  energy without entropy =     -380.02615892  energy(sigma->0) =     -380.00649035


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) : 0.5817101E+02  (-0.1746224E+02)
 number of electron     184.0000002 magnetization 
 augmentation part        6.6693710 magnetization 

 Broyden mixing:
  rms(total) = 0.23456E+01    rms(broyden)= 0.23447E+01
  rms(prec ) = 0.23847E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1863
  1.1863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21290.62283708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       453.94140298
  PAW double counting   =     10557.34080726   -10412.43060790
  entropy T*S    EENTRO =         0.02597347
  eigenvalues    EBANDS =     -2575.58711676
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -321.82564438 eV

  energy without entropy =     -321.85161785  energy(sigma->0) =     -321.83430220


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) : 0.4206618E+01  (-0.1938445E+01)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3034836 magnetization 

 Broyden mixing:
  rms(total) = 0.10855E+01    rms(broyden)= 0.10851E+01
  rms(prec ) = 0.11106E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2326
  1.2326  1.2326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21451.79166846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       463.16100810
  PAW double counting   =     16238.80266110   -16094.94242256
  entropy T*S    EENTRO =         0.01616338
  eigenvalues    EBANDS =     -2418.37150160
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -317.61902639 eV

  energy without entropy =     -317.63518976  energy(sigma->0) =     -317.62441418


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) : 0.1419666E+01  (-0.2145382E+00)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3939793 magnetization 

 Broyden mixing:
  rms(total) = 0.50723E+00    rms(broyden)= 0.50716E+00
  rms(prec ) = 0.52627E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4669
  2.1712  1.1148  1.1148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21517.36938759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.60670756
  PAW double counting   =     18172.31555722   -18028.70201373
  entropy T*S    EENTRO =         0.02531434
  eigenvalues    EBANDS =     -2354.58227226
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.19936080 eV

  energy without entropy =     -316.22467515  energy(sigma->0) =     -316.20779892


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) : 0.6707136E+00  (-0.1095179E+00)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3691000 magnetization 

 Broyden mixing:
  rms(total) = 0.14163E+00    rms(broyden)= 0.14148E+00
  rms(prec ) = 0.16244E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3357
  2.2234  1.1836  0.9679  0.9679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21609.71466969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       471.18179269
  PAW double counting   =     19949.48868952   -19806.26375811
  entropy T*S    EENTRO =         0.02580965
  eigenvalues    EBANDS =     -2265.75324493
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.52864719 eV

  energy without entropy =     -315.55445685  energy(sigma->0) =     -315.53725041


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




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



 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.6932533E-01  (-0.6207068E-01)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3647638 magnetization 

 Broyden mixing:
  rms(total) = 0.88260E-01    rms(broyden)= 0.88191E-01
  rms(prec ) = 0.10493E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2701
  2.2244  1.3363  1.0245  1.0245  0.7409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21629.51794707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       471.68898775
  PAW double counting   =     20054.12373371   -19910.86082868
  entropy T*S    EENTRO =         0.01291594
  eigenvalues    EBANDS =     -2246.41291718
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.45932186 eV

  energy without entropy =     -315.47223781  energy(sigma->0) =     -315.46362718


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) : 0.3658105E-01  (-0.5910300E-02)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3615002 magnetization 

 Broyden mixing:
  rms(total) = 0.59500E-01    rms(broyden)= 0.59486E-01
  rms(prec ) = 0.75748E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3351
  2.0896  2.0896  1.0706  1.0706  0.8450  0.8450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21646.07751804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       472.03781659
  PAW double counting   =     20103.66582727   -19960.35497588
  entropy T*S    EENTRO =         0.01323082
  eigenvalues    EBANDS =     -2230.21385523
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.42274081 eV

  energy without entropy =     -315.43597163  energy(sigma->0) =     -315.42715109


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) : 0.3162415E-01  (-0.1915681E-02)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3597308 magnetization 

 Broyden mixing:
  rms(total) = 0.28706E-01    rms(broyden)= 0.28700E-01
  rms(prec ) = 0.45176E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4020
  2.4809  2.4809  1.0897  1.0897  0.8839  0.8945  0.8945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21667.73374169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       472.40214537
  PAW double counting   =     20104.75881115   -19961.38958032
  entropy T*S    EENTRO =         0.01297924
  eigenvalues    EBANDS =     -2208.94846408
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.39111667 eV

  energy without entropy =     -315.40409591  energy(sigma->0) =     -315.39544308


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) : 0.1335099E-01  (-0.1702802E-02)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3558634 magnetization 

 Broyden mixing:
  rms(total) = 0.18568E-01    rms(broyden)= 0.18564E-01
  rms(prec ) = 0.30192E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4435
  2.6142  2.6142  1.2945  1.2945  0.9463  0.9463  0.9191  0.9191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21689.20154201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       472.74313348
  PAW double counting   =     20105.54350076   -19962.13622488
  entropy T*S    EENTRO =         0.01225836
  eigenvalues    EBANDS =     -2187.84562507
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.37776568 eV

  energy without entropy =     -315.39002405  energy(sigma->0) =     -315.38185180


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) :-0.6742401E-02  (-0.1173199E-02)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3552096 magnetization 

 Broyden mixing:
  rms(total) = 0.12636E-01    rms(broyden)= 0.12630E-01
  rms(prec ) = 0.19769E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5504
  3.4162  2.5461  1.6147  1.2892  1.2892  0.9779  0.9779  0.9212  0.9212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21705.30005272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       472.89864671
  PAW double counting   =     20085.80001913   -19942.37120620
  entropy T*S    EENTRO =         0.01189533
  eigenvalues    EBANDS =     -2171.93054399
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.38450808 eV

  energy without entropy =     -315.39640341  energy(sigma->0) =     -315.38847319


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




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



 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.1143952E-01  (-0.5564860E-03)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3544193 magnetization 

 Broyden mixing:
  rms(total) = 0.65273E-02    rms(broyden)= 0.65237E-02
  rms(prec ) = 0.10470E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6706
  4.8432  2.4870  2.2419  1.2256  1.2256  0.9690  0.9690  0.9231  0.9231  0.8990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21719.31696422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.00653554
  PAW double counting   =     20064.90758679   -19921.46546283
  entropy T*S    EENTRO =         0.01174158
  eigenvalues    EBANDS =     -2158.04611812
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.39594760 eV

  energy without entropy =     -315.40768918  energy(sigma->0) =     -315.39986146


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




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



 eigenvalue-minimisations  :   345
 total energy-change (2. order) :-0.7253776E-02  (-0.2845314E-03)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3536741 magnetization 

 Broyden mixing:
  rms(total) = 0.60360E-02    rms(broyden)= 0.60333E-02
  rms(prec ) = 0.78107E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6246
  5.1551  2.5054  2.2622  1.1495  1.1495  1.0159  1.0159  1.0289  0.8925  0.8925
  0.8026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21726.33830051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.05523570
  PAW double counting   =     20059.86604898   -19916.42112361
  entropy T*S    EENTRO =         0.01168202
  eigenvalues    EBANDS =     -2151.08347763
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.40320138 eV

  energy without entropy =     -315.41488340  energy(sigma->0) =     -315.40709538


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.7172115E-02  (-0.9271967E-04)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3539155 magnetization 

 Broyden mixing:
  rms(total) = 0.52895E-02    rms(broyden)= 0.52870E-02
  rms(prec ) = 0.65299E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6720
  5.2864  2.3849  2.3849  2.0637  1.1738  1.1738  0.9180  0.9180  0.9430  0.9430
  0.9375  0.9375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21728.12348062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.05265542
  PAW double counting   =     20061.16639471   -19917.72124549
  entropy T*S    EENTRO =         0.01166819
  eigenvalues    EBANDS =     -2149.30309937
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.41037349 eV

  energy without entropy =     -315.42204168  energy(sigma->0) =     -315.41426289


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.1028348E-01  (-0.7818275E-04)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3534550 magnetization 

 Broyden mixing:
  rms(total) = 0.29020E-02    rms(broyden)= 0.29008E-02
  rms(prec ) = 0.37330E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7838
  6.8155  2.9456  2.4298  2.0449  1.2563  1.2563  0.9902  0.9902  0.9519  0.8854
  0.8854  0.8691  0.8691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21730.00240209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.05033268
  PAW double counting   =     20071.71823870   -19928.27486677
  entropy T*S    EENTRO =         0.01166284
  eigenvalues    EBANDS =     -2147.43035599
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.42065697 eV

  energy without entropy =     -315.43231981  energy(sigma->0) =     -315.42454459


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) :-0.4328119E-02  (-0.2197281E-04)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3537583 magnetization 

 Broyden mixing:
  rms(total) = 0.24792E-02    rms(broyden)= 0.24785E-02
  rms(prec ) = 0.29230E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7698
  7.0551  3.1815  2.3956  1.8323  1.4727  0.9124  0.9124  0.9687  0.9687  1.1216
  1.1216  1.0718  0.8816  0.8816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21731.12187901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.04110158
  PAW double counting   =     20072.18751934   -19928.74253257
  entropy T*S    EENTRO =         0.01165938
  eigenvalues    EBANDS =     -2146.30758748
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.42498509 eV

  energy without entropy =     -315.43664447  energy(sigma->0) =     -315.42887155


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.2598086E-02  (-0.1908083E-04)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3538207 magnetization 

 Broyden mixing:
  rms(total) = 0.12380E-02    rms(broyden)= 0.12371E-02
  rms(prec ) = 0.16342E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7812
  7.3986  3.5196  2.3035  2.0598  1.3032  1.3032  1.1829  1.1829  0.8732  0.8952
  0.8952  0.9564  0.9564  0.9440  0.9440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21731.33762899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.03638715
  PAW double counting   =     20073.28835129   -19929.84311511
  entropy T*S    EENTRO =         0.01165520
  eigenvalues    EBANDS =     -2146.08996638
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.42758318 eV

  energy without entropy =     -315.43923838  energy(sigma->0) =     -315.43146824


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




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



 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.1657290E-02  (-0.5238934E-05)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3536450 magnetization 

 Broyden mixing:
  rms(total) = 0.82392E-03    rms(broyden)= 0.82356E-03
  rms(prec ) = 0.11208E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8362
  7.6908  4.1250  2.4081  2.4081  1.4839  1.4839  0.9076  0.9076  1.1361  1.1361
  1.0296  1.0296  0.8818  0.8818  0.9347  0.9347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21731.54000297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.03364345
  PAW double counting   =     20073.81180844   -19930.36721159
  entropy T*S    EENTRO =         0.01165217
  eigenvalues    EBANDS =     -2145.88586363
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.42924047 eV

  energy without entropy =     -315.44089263  energy(sigma->0) =     -315.43312452


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




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



 eigenvalue-minimisations  :   273
 total energy-change (2. order) :-0.1583974E-02  (-0.8444985E-05)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3535720 magnetization 

 Broyden mixing:
  rms(total) = 0.69184E-03    rms(broyden)= 0.69169E-03
  rms(prec ) = 0.82585E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8761
  7.9703  4.8265  2.4885  2.4885  1.6269  1.6269  1.0473  1.0473  0.9556  0.9556
  1.2006  0.8708  0.8708  0.9915  0.9915  0.9676  0.9676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21731.63166787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.03073424
  PAW double counting   =     20073.91722740   -19930.47243225
  entropy T*S    EENTRO =         0.01165154
  eigenvalues    EBANDS =     -2145.79307115
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.43082444 eV

  energy without entropy =     -315.44247598  energy(sigma->0) =     -315.43470829


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




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



 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.5035985E-03  (-0.2113024E-05)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3535911 magnetization 

 Broyden mixing:
  rms(total) = 0.32225E-03    rms(broyden)= 0.32198E-03
  rms(prec ) = 0.43163E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8933
  8.3411  5.0143  2.6206  2.6206  1.6401  1.4894  1.4894  0.9244  0.9244  1.1607
  1.1607  0.9731  0.9731  1.0288  1.0288  0.9142  0.8873  0.8873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21731.67207305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.03001177
  PAW double counting   =     20073.94341361   -19930.49856374
  entropy T*S    EENTRO =         0.01165373
  eigenvalues    EBANDS =     -2145.75250402
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.43132804 eV

  energy without entropy =     -315.44298177  energy(sigma->0) =     -315.43521262


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




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



 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.2926388E-03  (-0.1216937E-05)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3536505 magnetization 

 Broyden mixing:
  rms(total) = 0.41618E-03    rms(broyden)= 0.41601E-03
  rms(prec ) = 0.46419E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9021
  8.4873  5.3735  2.8784  2.5318  1.8569  1.6136  1.6136  1.0407  1.0407  0.9397
  0.9397  1.1345  1.1345  0.9404  0.9404  1.0226  0.8899  0.8806  0.8806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21731.68804510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.02947992
  PAW double counting   =     20073.19271226   -19929.74769893
  entropy T*S    EENTRO =         0.01165429
  eigenvalues    EBANDS =     -2145.73645678
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.43162068 eV

  energy without entropy =     -315.44327496  energy(sigma->0) =     -315.43550544


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




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



 eigenvalue-minimisations  :   219
 total energy-change (2. order) :-0.1115115E-03  (-0.4012076E-06)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3536368 magnetization 

 Broyden mixing:
  rms(total) = 0.25526E-03    rms(broyden)= 0.25522E-03
  rms(prec ) = 0.29232E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9111
  8.5822  5.6139  3.0452  2.5122  2.1480  1.5913  1.5913  1.1902  1.1902  0.9227
  0.9227  0.9615  0.9615  1.1161  1.1161  1.0987  0.9314  0.9314  0.8974  0.8974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21731.71257715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.02988212
  PAW double counting   =     20073.09675936   -19929.65186725
  entropy T*S    EENTRO =         0.01165335
  eigenvalues    EBANDS =     -2145.71231627
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.43173219 eV

  energy without entropy =     -315.44338554  energy(sigma->0) =     -315.43561664


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




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



 eigenvalue-minimisations  :   201
 total energy-change (2. order) :-0.7906195E-04  (-0.5071412E-06)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3535952 magnetization 

 Broyden mixing:
  rms(total) = 0.20094E-03    rms(broyden)= 0.20082E-03
  rms(prec ) = 0.22281E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9091
  8.6066  5.8223  3.2989  2.6358  2.2283  1.2659  1.2659  1.4071  1.4071  0.9274
  0.9274  1.2966  1.2331  1.2331  0.9547  0.9547  1.0537  0.9080  0.9080  0.8780
  0.8780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21731.73485884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.03024092
  PAW double counting   =     20072.98893390   -19929.54421059
  entropy T*S    EENTRO =         0.01165272
  eigenvalues    EBANDS =     -2145.69030302
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.43181125 eV

  energy without entropy =     -315.44346397  energy(sigma->0) =     -315.43569549


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




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



 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.3587406E-04  (-0.1779919E-06)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3535991 magnetization 

 Broyden mixing:
  rms(total) = 0.10620E-03    rms(broyden)= 0.10614E-03
  rms(prec ) = 0.12325E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9375
  8.6281  6.2635  3.8151  2.4756  2.4756  1.5727  1.5727  1.6106  1.2529  1.2529
  0.9229  0.9229  1.1423  1.1423  1.1586  0.9662  0.9662  0.9353  0.9353  0.8696
  0.8716  0.8716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21731.73142928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.02998073
  PAW double counting   =     20072.91199051   -19929.46721421
  entropy T*S    EENTRO =         0.01165341
  eigenvalues    EBANDS =     -2145.69356195
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.43184713 eV

  energy without entropy =     -315.44350054  energy(sigma->0) =     -315.43573160


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




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



 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.2438085E-04  (-0.1314297E-06)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3536088 magnetization 

 Broyden mixing:
  rms(total) = 0.75807E-04    rms(broyden)= 0.75771E-04
  rms(prec ) = 0.86032E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9437
  8.6431  6.5628  4.1793  2.5601  2.3638  2.0682  1.5639  1.5639  1.2438  1.2438
  0.9274  0.9274  1.1123  1.1123  1.1226  1.1226  0.9537  0.9537  0.8955  0.8955
  0.9195  0.8853  0.8853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21731.73422812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.02995594
  PAW double counting   =     20072.96375096   -19929.51892397
  entropy T*S    EENTRO =         0.01165355
  eigenvalues    EBANDS =     -2145.69081353
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.43187151 eV

  energy without entropy =     -315.44352506  energy(sigma->0) =     -315.43575602


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




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



 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.9261339E-05  (-0.4572343E-07)
 number of electron     184.0000007 magnetization 
 augmentation part        6.3536088 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15450.26502807
  -Hartree energ DENC   =    -21731.74082072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.03005652
  PAW double counting   =     20072.94577916   -19929.50097121
  entropy T*S    EENTRO =         0.01165321
  eigenvalues    EBANDS =     -2145.68431139
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.43188077 eV

  energy without entropy =     -315.44353397  energy(sigma->0) =     -315.43576517


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




 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 -57.3461       2 -57.2543       3 -57.8296       4 -57.4857       5 -56.8673
       6 -57.9720       7 -92.7955       8 -93.3154       9 -92.6551      10 -92.6434
      11 -92.6428      12 -93.2093      13 -93.3174      14 -93.3038      15 -92.7559
      16 -93.0805      17 -79.2395      18 -79.1692      19 -80.2758      20 -80.0961
      21 -79.5558      22 -79.9711      23 -80.5283      24 -80.4811      25 -71.4582
      26 -72.1906      27 -75.6286      28 -72.1934      29 -72.7091      30 -72.2709
      31 -41.5625      32 -41.4240      33 -43.3152      34 -41.0814      35 -41.0415
      36 -41.1898      37 -41.6226      38 -41.6613      39 -41.5845      40 -44.7169
      41 -44.6459      42 -39.3544      43 -40.3187      44 -40.2526      45 -40.3078
      46 -39.6191      47 -39.7022      48 -42.8999      49 -43.0016      50 -42.6645
      51 -80.9196      52 -41.6025      53 -41.4421      54 -43.9541      55 -43.2195
      56 -43.5876      57 -42.8719      58 -41.9951      59 -41.9548      60 -41.8964
      61 -44.8221      62 -44.6847      63 -39.8664      64 -40.2595      65 -39.6918
      66 -39.5494      67 -40.1104      68 -39.8767      69 -43.6350      70 -43.4867
      71 -42.8971      72 -42.9005
 
 
 
 E-fermi :  -4.7817     XC(G=0):  -1.0167     alpha+bet : -0.5867


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2768      2.00000
      2     -24.9297      2.00000
      3     -24.8799      2.00000
      4     -24.6883      2.00000
      5     -24.3487      2.00000
      6     -24.3145      2.00000
      7     -23.7922      2.00000
      8     -23.7785      2.00000
      9     -23.1829      2.00000
     10     -20.9869      2.00000
     11     -20.4109      2.00000
     12     -20.2895      2.00000
     13     -19.8075      2.00000
     14     -18.9905      2.00000
     15     -17.7858      2.00000
     16     -17.3283      2.00000
     17     -17.1100      2.00000
     18     -16.5613      2.00000
     19     -16.4553      2.00000
     20     -16.1675      2.00000
     21     -13.9518      2.00000
     22     -13.6273      2.00000
     23     -13.4233      2.00000
     24     -13.1087      2.00000
     25     -13.0122      2.00000
     26     -12.8243      2.00000
     27     -12.7065      2.00000
     28     -12.4792      2.00000
     29     -12.4068      2.00000
     30     -12.2694      2.00000
     31     -11.9981      2.00000
     32     -11.9145      2.00000
     33     -11.7153      2.00000
     34     -11.5363      2.00000
     35     -11.4413      2.00000
     36     -11.2970      2.00000
     37     -10.7471      2.00000
     38     -10.4385      2.00000
     39     -10.3162      2.00000
     40     -10.2818      2.00000
     41     -10.0629      2.00000
     42     -10.0174      2.00000
     43      -9.9017      2.00000
     44      -9.7904      2.00000
     45      -9.7716      2.00000
     46      -9.7164      2.00000
     47      -9.6393      2.00000
     48      -9.5111      2.00000
     49      -9.4295      2.00000
     50      -9.3894      2.00000
     51      -9.3000      2.00000
     52      -9.1782      2.00000
     53      -9.1282      2.00000
     54      -8.9768      2.00000
     55      -8.9569      2.00000
     56      -8.8834      2.00000
     57      -8.7822      2.00000
     58      -8.7776      2.00000
     59      -8.7606      2.00000
     60      -8.5052      2.00000
     61      -8.4913      2.00000
     62      -8.3540      2.00000
     63      -8.3112      2.00000
     64      -8.2570      2.00000
     65      -8.0657      2.00000
     66      -7.9781      2.00000
     67      -7.9514      2.00000
     68      -7.8893      2.00000
     69      -7.7842      2.00000
     70      -7.7086      2.00000
     71      -7.6380      2.00000
     72      -7.5295      2.00000
     73      -7.4866      2.00000
     74      -7.3225      2.00000
     75      -7.2441      2.00000
     76      -7.1220      2.00000
     77      -6.9491      2.00000
     78      -6.8823      2.00000
     79      -6.8677      2.00000
     80      -6.7719      2.00000
     81      -6.5826      2.00000
     82      -6.5546      2.00000
     83      -6.5369      2.00000
     84      -6.3263      2.00000
     85      -6.3098      2.00000
     86      -5.8681      2.00000
     87      -5.7955      2.00000
     88      -5.7623      2.00000
     89      -5.5914      2.00000
     90      -5.5015      2.00000
     91      -5.3992      2.00011
     92      -4.9500      1.99988
     93      -0.8994     -0.00000
     94      -0.6500     -0.00000
     95      -0.5282     -0.00000
     96      -0.2870     -0.00000
     97      -0.1955     -0.00000
     98      -0.1705     -0.00000
     99      -0.0138     -0.00000
    100       0.0738     -0.00000
    101       0.1566     -0.00000
    102       0.2006     -0.00000
    103       0.2402     -0.00000
    104       0.3341     -0.00000
    105       0.3643     -0.00000
    106       0.4078     -0.00000
    107       0.4699     -0.00000
    108       0.4848     -0.00000
    109       0.5139     -0.00000
    110       0.6249      0.00000
    111       0.6286      0.00000
    112       0.6825      0.00000
    113       0.6992      0.00000
    114       0.7107      0.00000
    115       0.7754      0.00000
    116       0.7788      0.00000
    117       0.8181      0.00000
    118       0.8714      0.00000
    119       0.8839      0.00000
    120       0.8966      0.00000
    121       0.9080      0.00000
    122       0.9436      0.00000
    123       0.9825      0.00000
    124       1.0111      0.00000
    125       1.0243      0.00000
    126       1.0659      0.00000
    127       1.1031      0.00000
    128       1.1284      0.00000
    129       1.1697      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
 10.167  13.519   0.001   0.003  -0.001  -0.004  -0.010   0.002
 13.519  17.975   0.001   0.004  -0.001  -0.005  -0.013   0.003
  0.001   0.001  -4.303   0.002  -0.003   8.419  -0.003   0.005
  0.003   0.004   0.002  -4.301   0.001  -0.003   8.415  -0.001
 -0.001  -0.001  -0.003   0.001  -4.296   0.005  -0.001   8.406
 -0.004  -0.005   8.419  -0.003   0.005 -18.606   0.005  -0.010
 -0.010  -0.013  -0.003   8.415  -0.001   0.005 -18.599   0.002
  0.002   0.003   0.005  -0.001   8.406  -0.010   0.002 -18.582
 total augmentation occupancy for first ion, spin component:           1
  7.416  -3.167   0.081   0.173  -0.009   0.012   0.027  -0.001
 -3.167   1.381  -0.062  -0.142   0.017  -0.007  -0.016   0.001
  0.081  -0.062   1.591  -0.005  -0.011   0.138  -0.004   0.005
  0.173  -0.142  -0.005   1.601   0.015  -0.004   0.134   0.000
 -0.009   0.017  -0.011   0.015   1.643   0.005   0.000   0.127
  0.012  -0.007   0.138  -0.004   0.005   0.012  -0.001   0.001
  0.027  -0.016  -0.004   0.134   0.000  -0.001   0.012  -0.000
 -0.001   0.001   0.005   0.000   0.127   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    4579.22893  4785.20365  6085.82005   538.22359  -466.75578  1082.83036
  Hartree  6579.00229  6853.82851  8298.91197   542.34371  -459.45885  1088.65824
  E(xc)    -730.07676  -730.67341  -730.70233     0.17593    -0.69005    -0.24131
  Local  -13114.83863-13580.23485-16295.93152 -1122.96377   962.54789 -2218.08556
  n-local   -79.70304   -73.58465   -74.61085    -3.10540     6.23995     1.51281
  augment    12.17663    11.32952    11.11510    -0.15532     1.33396    -0.59842
  Kinetic  2781.02711  2776.73177  2772.83718     3.34986    24.50782     0.29654
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       39.5792844     55.3632707     80.2023499    -42.1313953     67.7249362    -45.6273474
  in kB        7.0458925      9.8557530     14.2775985     -7.5002185     12.0563731     -8.1225669
  external PRESSURE =      10.3930813 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
 -----------------------------------------------------------------------------------------------
   0.116E+03 -.319E+02 -.106E+03   -.115E+03 0.307E+02 0.103E+03   -.849E+00 0.122E+01 0.320E+01   0.366E-04 -.373E-04 0.891E-04
   0.647E+02 0.189E+03 0.296E+02   -.642E+02 -.186E+03 -.292E+02   -.485E+00 -.301E+01 -.312E+00   0.110E-03 0.954E-05 0.532E-04
   0.162E+03 0.113E+03 0.278E+02   -.160E+03 -.111E+03 -.277E+02   -.173E+01 -.270E+01 -.175E+00   0.585E-04 0.433E-04 0.178E-04
   -.158E+03 -.253E+02 -.877E+02   0.156E+03 0.267E+02 0.846E+02   0.184E+01 -.404E+01 0.338E+01   -.347E-04 -.258E-04 -.149E-04
   0.443E+02 -.651E+02 -.120E+03   -.384E+02 0.682E+02 0.114E+03   0.250E+00 -.321E+00 0.808E+00   0.286E-05 0.728E-05 0.322E-04
   0.622E+02 -.148E+03 -.653E+02   -.601E+02 0.146E+03 0.646E+02   -.261E+01 0.254E+01 0.784E+00   -.352E-04 -.893E-04 0.911E-04
   0.923E+02 0.619E+02 0.931E+01   -.945E+02 -.634E+02 -.955E+01   0.273E+01 0.165E+01 0.733E+00   0.247E-03 0.579E-04 0.115E-03
   0.128E+03 0.200E+02 -.153E+02   -.128E+03 -.231E+02 0.179E+02   -.572E+00 0.316E+01 -.282E+01   0.129E-03 -.909E-04 0.562E-04
   -.836E+01 -.155E+03 -.216E+01   0.760E+01 0.157E+03 -.777E+00   -.357E+00 -.432E+01 0.196E+01   -.101E-03 -.218E-03 0.109E-03
   -.614E+02 0.886E+02 0.830E+02   0.633E+02 -.923E+02 -.824E+02   -.474E+01 0.565E+01 0.955E+00   -.138E-03 -.157E-03 0.302E-04
   0.137E+02 0.165E+03 -.901E+02   -.138E+02 -.167E+03 0.910E+02   0.533E+00 0.253E+01 -.175E+01   0.179E-04 0.841E-04 -.214E-03
   -.100E+03 -.485E+02 -.611E+02   0.958E+02 0.526E+02 0.619E+02   0.431E+01 -.279E+01 -.732E+00   0.468E-04 -.198E-03 -.128E-03
   -.288E+02 -.905E+02 -.406E+02   0.290E+02 0.899E+02 0.444E+02   -.103E+01 -.167E+01 -.336E+01   -.321E-04 -.146E-03 0.136E-04
   -.201E+03 0.115E+03 0.509E+02   0.204E+03 -.117E+03 -.532E+02   -.343E+01 0.183E+01 0.139E+01   0.415E-04 0.162E-03 -.654E-05
   0.444E+02 0.107E+03 0.950E+02   -.467E+02 -.108E+03 -.963E+02   0.133E+01 -.405E+00 -.275E+00   -.642E-04 0.653E-04 0.757E-05
   0.598E+02 0.115E+03 -.979E+02   -.623E+02 -.116E+03 0.100E+03   0.233E+01 -.758E+00 -.332E+01   -.124E-04 -.250E-04 -.110E-03
   -.692E+02 -.541E+02 0.270E+03   0.105E+03 0.486E+02 -.280E+03   -.359E+02 0.545E+01 0.101E+02   0.286E-03 -.746E-04 -.691E-04
   0.113E+03 -.700E+02 -.150E+03   -.123E+03 0.691E+02 0.171E+03   0.977E+01 0.961E+00 -.209E+02   0.133E-03 -.964E-04 0.288E-03
   0.752E+02 -.118E+03 0.243E+03   -.408E+02 0.110E+03 -.240E+03   -.342E+02 0.811E+01 -.276E+01   0.217E-04 -.201E-03 0.318E-04
   0.247E+03 -.229E+03 -.502E+02   -.232E+03 0.263E+03 0.410E+02   -.153E+02 -.337E+02 0.901E+01   0.652E-04 -.344E-03 0.197E-03
   0.271E+02 -.635E+01 0.249E+03   -.525E+02 -.183E+02 -.254E+03   0.249E+02 0.239E+02 0.496E+01   -.393E-04 -.153E-03 -.234E-03
   -.261E+03 0.526E+02 -.331E+02   0.270E+03 -.512E+02 0.392E+02   -.879E+01 -.834E+00 -.553E+01   0.651E-04 -.126E-03 -.844E-04
   -.896E+02 -.951E+02 0.270E+03   0.840E+02 0.587E+02 -.276E+03   0.544E+01 0.367E+02 0.530E+01   -.832E-05 -.152E-03 -.129E-03
   -.311E+03 -.212E+03 -.139E+02   0.339E+03 0.205E+03 -.979E+01   -.250E+02 0.936E+01 0.248E+02   -.135E-03 -.194E-03 0.807E-04
   -.485E+01 0.929E+02 -.174E+02   0.376E+01 -.974E+02 0.167E+02   0.171E+01 0.543E+01 0.247E+00   -.108E-03 -.894E-04 0.560E-04
   0.923E+02 0.294E+02 -.212E+03   -.910E+02 -.416E+02 0.214E+03   -.121E+01 0.116E+02 -.184E+01   -.222E-04 0.100E-03 -.146E-03
   -.323E+02 -.125E+03 0.154E+03   0.222E+03 -.121E+03 -.472E+03   0.198E+02 -.602E+01 0.982E+01   0.465E-04 -.872E-04 -.175E-03
   -.415E+02 0.116E+03 0.226E+01   0.392E+02 -.114E+03 -.116E+01   0.306E+01 -.919E+00 0.684E+00   0.452E-04 0.123E-04 -.551E-05
   -.818E+02 0.901E+02 -.211E+03   0.696E+02 -.966E+02 0.216E+03   0.121E+02 0.590E+01 -.493E+01   0.867E-04 0.161E-04 -.927E-04
   -.754E+02 0.186E+03 0.104E+03   0.611E+02 -.187E+03 -.110E+03   0.147E+02 0.405E+00 0.586E+01   0.175E-04 0.137E-03 0.676E-04
   0.466E+02 0.279E+02 -.730E+02   -.481E+02 -.306E+02 0.773E+02   0.143E+01 0.268E+01 -.429E+01   0.888E-05 0.346E-05 0.334E-04
   0.111E+02 -.752E+02 -.421E+02   -.978E+01 0.798E+02 0.438E+02   -.140E+01 -.476E+01 -.175E+01   0.158E-04 -.243E-04 0.320E-04
   0.453E+02 -.505E+02 0.797E+02   -.512E+02 0.543E+02 -.838E+02   0.589E+01 -.376E+01 0.405E+01   0.101E-03 -.559E-04 0.279E-04
   0.286E+02 0.648E+02 -.496E+02   -.293E+02 -.671E+02 0.545E+02   0.695E+00 0.229E+01 -.486E+01   0.319E-04 0.575E-06 0.183E-04
   -.343E+02 0.608E+02 0.343E+02   0.390E+02 -.626E+02 -.363E+02   -.472E+01 0.185E+01 0.195E+01   0.341E-04 -.869E-05 0.107E-04
   0.514E+02 0.600E+02 0.422E+02   -.554E+02 -.620E+02 -.457E+02   0.388E+01 0.179E+01 0.335E+01   0.234E-04 -.821E-05 -.271E-05
   0.734E+02 0.149E+02 0.472E+02   -.773E+02 -.144E+02 -.509E+02   0.387E+01 -.520E+00 0.367E+01   -.212E-04 0.623E-05 -.406E-04
   0.584E+02 0.406E+02 -.476E+02   -.606E+02 -.424E+02 0.521E+02   0.221E+01 0.174E+01 -.451E+01   -.137E-04 -.301E-05 0.682E-04
   0.481E+01 0.679E+02 0.278E+02   -.160E+01 -.718E+02 -.294E+02   -.326E+01 0.390E+01 0.168E+01   0.432E-04 -.300E-04 -.235E-04
   0.664E+02 -.598E+02 0.952E+02   -.714E+02 0.640E+02 -.101E+03   0.472E+01 -.401E+01 0.594E+01   0.568E-05 -.203E-04 -.279E-04
   0.115E+03 0.247E+01 -.472E+02   -.122E+03 -.467E+01 0.510E+02   0.742E+01 0.212E+01 -.361E+01   -.769E-04 -.548E-04 0.803E-04
   -.283E+01 -.353E+02 0.501E+02   0.337E+01 0.363E+02 -.535E+02   -.147E+00 -.730E+00 0.324E+01   0.449E-05 -.207E-04 0.351E-05
   0.628E+01 -.640E+02 -.331E+02   -.560E+01 0.681E+02 0.364E+02   -.462E+00 -.276E+01 -.223E+01   -.338E-05 -.215E-04 0.223E-04
   -.186E+02 0.249E+02 -.956E+01   0.231E+02 -.270E+02 0.132E+02   -.252E+01 0.154E+01 -.220E+01   -.235E-04 -.136E-04 -.518E-05
   -.478E+01 0.374E+02 0.527E+02   0.479E+01 -.409E+02 -.582E+02   -.917E-01 0.231E+01 0.303E+01   -.923E-05 -.844E-05 -.109E-04
   0.281E+02 0.619E+02 -.649E+01   -.302E+02 -.643E+02 0.550E+01   0.194E+01 0.222E+01 0.109E+01   0.203E-04 0.161E-04 -.203E-04
   -.173E+02 0.403E+02 -.327E+02   0.198E+02 -.415E+02 0.338E+02   -.261E+01 0.119E+01 -.107E+01   -.163E-04 0.151E-04 -.390E-04
   0.873E+02 -.164E+02 -.301E+02   -.942E+02 0.185E+02 0.292E+02   0.691E+01 -.191E+01 0.106E+01   -.371E-04 0.245E-04 -.217E-04
   -.238E+02 -.403E+02 -.802E+02   0.276E+02 0.445E+02 0.852E+02   -.394E+01 -.389E+01 -.483E+01   0.191E-04 0.457E-04 0.833E-05
   -.611E+02 -.462E+02 0.284E+02   0.658E+02 0.477E+02 -.296E+02   -.597E+01 -.215E+01 0.563E+00   0.104E-03 0.354E-04 -.503E-04
   0.326E+02 -.792E+02 -.378E+02   -.245E+03 0.338E+03 0.356E+03   0.486E+01 -.673E+01 -.818E+01   -.558E-04 0.593E-04 0.685E-04
   -.282E+02 -.829E+01 -.837E+02   0.277E+02 0.835E+01 0.889E+02   0.606E+00 0.436E+00 -.514E+01   -.111E-04 0.629E-06 0.168E-04
   -.967E+02 0.152E+02 -.550E+01   0.102E+03 -.165E+02 0.459E+01   -.486E+01 0.176E+01 0.713E+00   -.206E-04 -.117E-04 -.899E-05
   -.280E+02 -.578E+02 0.936E+02   0.313E+02 0.649E+02 -.993E+02   -.285E+01 -.639E+01 0.534E+01   -.317E-04 -.767E-04 -.966E-05
   -.409E+01 -.296E+02 -.946E+02   0.752E+01 0.343E+02 0.111E+03   -.130E+01 -.218E+01 -.801E+01   -.401E-05 0.168E-04 0.558E-04
   0.264E+02 0.466E+02 -.331E+02   -.314E+02 -.653E+02 0.336E+02   0.178E+01 0.871E+01 -.391E+00   0.246E-07 -.287E-04 0.582E-05
   0.609E+02 -.541E+02 -.728E+01   -.723E+02 0.631E+02 0.215E+01   0.594E+01 -.492E+01 0.236E+01   -.303E-04 0.223E-04 0.476E-05
   0.141E+02 -.835E+02 0.152E+02   -.145E+02 0.890E+02 -.175E+02   0.243E+00 -.500E+01 0.226E+01   -.157E-04 0.271E-05 0.503E-05
   0.725E+01 -.377E+02 -.738E+02   -.711E+01 0.384E+02 0.793E+02   0.375E-01 -.718E+00 -.540E+01   -.845E-05 -.882E-05 0.850E-04
   0.636E+02 -.133E+02 0.185E+01   -.687E+02 0.106E+02 -.320E+01   0.485E+01 0.248E+01 0.123E+01   -.470E-04 -.345E-04 0.424E-05
   -.238E+02 -.883E+02 0.906E+02   0.247E+02 0.944E+02 -.959E+02   -.101E+01 -.627E+01 0.515E+01   -.367E-05 -.112E-04 -.622E-04
   -.420E+02 -.850E+02 -.743E+02   0.427E+02 0.893E+02 0.790E+02   -.745E+00 -.500E+01 -.568E+01   -.970E-05 0.573E-05 0.689E-04
   -.452E+02 0.144E+02 0.544E+02   0.458E+02 -.146E+02 -.572E+02   -.506E+00 0.121E-01 0.299E+01   0.105E-04 0.172E-04 -.885E-05
   -.726E+02 0.301E+02 -.185E+02   0.756E+02 -.315E+02 0.206E+02   -.259E+01 0.984E+00 -.178E+01   -.684E-05 0.751E-05 -.100E-04
   0.352E+02 0.466E+02 0.148E+01   -.377E+02 -.479E+02 -.534E+00   0.259E+01 0.137E+01 -.861E+00   -.209E-04 -.174E-05 -.285E-05
   0.509E+01 0.222E+01 0.542E+02   -.556E+01 -.776E+00 -.562E+02   0.595E+00 -.159E+01 0.241E+01   -.446E-05 0.125E-04 -.896E-05
   0.321E+02 -.209E+01 -.302E+02   -.348E+02 0.451E+01 0.306E+02   0.250E+01 -.207E+01 -.336E+00   -.263E-05 0.156E-05 -.921E-05
   0.158E+02 0.591E+02 -.246E+02   -.168E+02 -.616E+02 0.249E+02   0.111E+01 0.277E+01 -.248E+00   0.437E-05 -.442E-08 -.291E-04
   -.270E+02 -.578E+02 -.583E+02   0.282E+02 0.661E+02 0.606E+02   -.978E+00 -.741E+01 -.197E+01   0.159E-04 0.707E-04 0.104E-04
   -.789E+02 0.580E+02 -.456E+02   0.850E+02 -.623E+02 0.472E+02   -.591E+01 0.419E+01 -.155E+01   0.627E-04 -.313E-04 -.764E-05
   -.703E+02 0.135E+02 0.658E+02   0.750E+02 -.121E+02 -.704E+02   -.500E+01 -.137E+01 0.472E+01   0.438E-04 0.458E-04 -.289E-04
   -.348E+02 0.851E+02 -.297E+02   0.365E+02 -.902E+02 0.334E+02   -.183E+01 0.541E+01 -.394E+01   0.663E-05 -.927E-05 0.437E-04
 -----------------------------------------------------------------------------------------------
   0.201E+02 -.426E+02 -.192E+02   -.469E-12 -.327E-12 -.433E-12   -.201E+02 0.426E+02 0.192E+02   0.807E-03 -.188E-02 0.172E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.69806     10.49784      5.12161        -0.146334      0.087526      0.125458
      8.30668      7.88881      4.40927        -0.014217     -0.072097      0.055927
      4.39939      9.07856      3.64526        -0.014413     -0.027821     -0.018485
     19.46956     13.03988      7.08338        -0.276577     -2.622887      0.320440
     16.82435     11.62751      7.75893         6.172855      2.838060     -5.468071
     17.63068     15.50270      7.04754        -0.520837      0.404612      0.131507
      8.28321      9.74267      4.50420         0.559112      0.226677      0.490829
      5.32684     10.68293      3.91913        -0.215289      0.023516     -0.257418
     10.91497     10.72880      5.65396        -1.117287     -2.694164     -0.974698
     13.43306      9.45881      5.17202        -2.913581      1.938740      1.540412
     11.44565      8.32716      7.51581         0.482791      0.581866     -0.831953
     18.29522     11.56285      6.60818        -0.274386      1.227333      0.019712
     19.09341     14.67767      6.34103        -0.874963     -2.188357      0.459519
     18.87710      8.40452      6.29963        -0.402164      0.232494     -0.945243
     16.86070      6.49750      5.27417        -0.896047     -0.703841     -1.619113
     16.72384      7.38845      8.19285        -0.212484     -0.936418     -0.810033
      8.71858     10.37412      3.03886        -0.027539     -0.014199      0.018522
      9.33697     10.21378      5.70671        -0.168314      0.054092      0.107803
      6.07492     11.21850      2.51073         0.154436     -0.230888      0.429501
      4.25453     11.89097      4.33238         0.261617      0.110360     -0.200776
     17.68276     11.79756      5.10123        -0.539518     -0.744701     -0.133170
     18.82492     10.00216      6.64349         0.123333      0.599375      0.580526
     18.95830     14.33078      4.73500        -0.086890      0.409402     -0.790917
     20.39840     15.55211      6.54183         2.249359      2.787284      1.078760
     11.89296      9.31361      6.10531         0.613118      0.888269     -0.504745
     10.65316      9.19000      8.78012         0.054199     -0.517561     -0.409706
     13.42528     11.19157      4.88449       209.938083   -252.324615   -308.810374
     17.41287      7.47574      6.54270         0.810157      1.046954      1.777479
     17.80027      7.72924      9.47106        -0.121075     -0.580203     -0.205748
     17.86026      5.22081      4.66594         0.468579     -0.232412      0.101745
      6.38714      9.92740      6.01311        -0.095184      0.034331     -0.028610
      6.99174     11.50455      5.47701        -0.048173     -0.103487     -0.037293
      7.98873     10.82614      2.56810        -0.031150      0.018308      0.021520
      8.15554      7.43253      5.39619        -0.028396     -0.044527      0.060536
      9.26410      7.52182      4.01349         0.050378      0.059624     -0.010376
      7.51783      7.53765      3.73776        -0.163420     -0.157694     -0.137606
      3.60313      9.19397      2.89325        -0.002967     -0.039698      0.022787
      3.94029      8.73136      4.58672        -0.011109      0.005284     -0.066494
      5.07887      8.28096      3.30031        -0.050374      0.070915      0.013031
      5.52632     11.66130      1.85729        -0.270593      0.213362     -0.304802
      3.42438     11.62410      4.73794        -0.348402     -0.082874      0.159322
     11.02710     11.06966      4.22909         0.393934      0.245680     -0.166391
     11.10522     11.81641      6.52646         0.215123      1.345903      1.068553
     14.41066      8.91630      5.98916         1.962858     -0.537342      1.421776
     13.46362      8.65836      4.05492        -0.079938     -1.180617     -2.374914
     10.52190      7.27815      7.02713        -0.154615     -0.170550      0.099101
     12.71779      7.74782      8.04635        -0.074092     -0.023837      0.041389
      9.68799      9.47396      8.63574         0.069361      0.204611      0.245375
     11.18839      9.73970      9.43838        -0.152420      0.250507      0.141673
     14.41560     11.53308      4.79247        -1.238650     -0.621602     -0.662608
     13.25748     11.39743      5.13820      -207.360312    252.507431    309.718635
     19.33193     12.96295      8.17858         0.105610      0.500749      0.021544
     20.50501     12.68145      6.91889        -0.012246      0.448858     -0.201168
     18.00774     12.49670      4.53595         0.440809      0.718706     -0.343290
     16.98776     11.87082      8.64160         2.141481      2.452954      8.345648
     16.62857     10.73714      7.78940        -3.157721     -9.965969      0.157486
     16.12534     12.19752      7.46782        -5.512436      4.076489     -2.769798
     17.59336     16.49353      6.59505        -0.186314      0.489344     -0.105949
     17.64438     15.64356      8.13321         0.175148     -0.045994      0.166436
     16.69099     15.01085      6.80378        -0.291668     -0.240385     -0.128046
     19.07728     15.09467      4.14223        -0.043573     -0.179681     -0.076937
     20.46580     16.20023      7.29235        -0.048118     -0.756448     -0.972679
     19.13358      8.34185      4.82039         0.100630     -0.250888      0.128652
     20.00979      7.94028      7.08757         0.409919     -0.432383      0.322069
     15.59943      5.83496      5.73730         0.084028      0.091671      0.085211
     16.57527      7.33122      4.03872         0.126094     -0.151845      0.363251
     15.62256      8.34335      8.34586        -0.255569      0.354103      0.013380
     16.18814      5.98123      8.31787         0.171036      0.272817      0.048801
     17.93714      8.68419      9.71656         0.225217      0.921875      0.390862
     18.61253      7.16531      9.67242         0.263774     -0.155645      0.071439
     18.60184      5.42512      3.98882        -0.232482     -0.004646      0.185800
     18.14114      4.42890      5.25691        -0.151203      0.296192     -0.185004
 -----------------------------------------------------------------------------------
    total drift:                                0.003600      0.024485      0.003063


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -315.4318807680 eV

  energy  without entropy=     -315.4435339744  energy(sigma->0) =     -315.43576517
 


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




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



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        0.673   1.508   0.013   2.194
    2        0.673   1.513   0.017   2.203
    3        0.671   1.502   0.017   2.190
    4        0.674   1.478   0.013   2.166
    5        0.724   1.779   0.030   2.534
    6        0.676   1.533   0.018   2.227
    7        0.671   0.967   0.333   1.972
    8        0.674   0.965   0.320   1.960
    9        0.689   0.987   0.268   1.944
   10        0.695   1.023   0.235   1.953
   11        0.677   0.971   0.231   1.878
   12        0.664   0.948   0.329   1.941
   13        0.681   1.032   0.384   2.097
   14        0.675   0.968   0.278   1.922
   15        0.679   0.993   0.253   1.924
   16        0.681   0.981   0.233   1.895
   17        1.244   2.950   0.010   4.204
   18        1.240   2.959   0.006   4.205
   19        1.242   2.956   0.010   4.207
   20        1.245   2.948   0.011   4.204
   21        1.239   2.975   0.010   4.225
   22        1.232   2.985   0.004   4.220
   23        1.246   2.953   0.011   4.210
   24        1.244   2.971   0.010   4.225
   25        0.970   2.160   0.006   3.136
   26        0.958   2.246   0.013   3.217
   27        1.124   2.701   0.020   3.845
   28        0.976   2.200   0.006   3.182
   29        0.964   2.259   0.015   3.237
   30        0.965   2.220   0.014   3.199
   31        0.159   0.002   0.000   0.161
   32        0.158   0.002   0.000   0.160
   33        0.149   0.006   0.000   0.155
   34        0.162   0.002   0.000   0.164
   35        0.161   0.002   0.000   0.163
   36        0.164   0.002   0.000   0.166
   37        0.161   0.002   0.000   0.164
   38        0.161   0.002   0.000   0.163
   39        0.161   0.002   0.000   0.163
   40        0.157   0.006   0.000   0.164
   41        0.157   0.006   0.000   0.164
   42        0.154   0.001   0.000   0.155
   43        0.163   0.001   0.000   0.164
   44        0.167   0.001   0.000   0.167
   45        0.168   0.001   0.000   0.169
   46        0.153   0.001   0.000   0.154
   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        0.150   0.003   0.000   0.154
   51        0.563   0.049   0.003   0.616
   52        0.160   0.002   0.000   0.162
   53        0.158   0.002   0.000   0.160
   54        0.156   0.006   0.000   0.163
   55        0.206   0.004   0.000   0.211
   56        0.212   0.005   0.000   0.217
   57        0.200   0.004   0.000   0.204
   58        0.164   0.002   0.000   0.166
   59        0.162   0.002   0.000   0.164
   60        0.163   0.002   0.000   0.166
   61        0.154   0.006   0.000   0.160
   62        0.147   0.005   0.000   0.152
   63        0.151   0.001   0.000   0.152
   64        0.156   0.001   0.000   0.157
   65        0.151   0.001   0.000   0.152
   66        0.149   0.001   0.000   0.149
   67        0.154   0.001   0.000   0.155
   68        0.150   0.001   0.000   0.150
   69        0.167   0.004   0.000   0.171
   70        0.163   0.004   0.000   0.167
   71        0.159   0.004   0.000   0.163
   72        0.159   0.004   0.000   0.163
--------------------------------------------------
tot          33.95   56.79    3.13   93.87
 

 total amount of memory used by VASP MPI-rank0   563015. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7983. 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):      678.178
                            User time (sec):      597.815
                          System time (sec):       80.363
                         Elapsed time (sec):      678.057
  
                   Maximum memory used (kb):     1292308.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       377786
                          Major page faults:            0
                 Voluntary context switches:        11765