iterations/neb0_image08_iter51_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  08:47:50
 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  0.224  0.525  0.340-  31 1.10  32 1.11   8 1.85   7 1.87
   2  0.276  0.395  0.293-  36 1.10  34 1.10  35 1.10   7 1.87
   3  0.146  0.454  0.242-  37 1.10  39 1.10  38 1.10   8 1.87
   4  0.650  0.643  0.473-  52 1.10  53 1.11  12 1.85  13 1.90
   5  0.559  0.583  0.515-  57 1.09  55 1.11  56 1.13  12 1.88
   6  0.587  0.777  0.471-  59 1.10  60 1.10  58 1.11  13 1.91
   7  0.277  0.488  0.299-  18 1.65  17 1.66   2 1.87   1 1.87
   8  0.178  0.534  0.260-  20 1.66  19 1.67   1 1.85   3 1.87
   9  0.367  0.536  0.373-  42 1.49  43 1.52  18 1.64  25 1.74
  10  0.447  0.466  0.347-  45 1.48  44 1.54  25 1.73  27 1.88
  11  0.383  0.419  0.499-  47 1.51  46 1.52  25 1.73  26 1.73
  12  0.608  0.580  0.436-  21 1.63  22 1.64   4 1.85   5 1.88
  13  0.637  0.729  0.426-  23 1.67  24 1.69   4 1.90   6 1.91
  14  0.628  0.424  0.421-  64 1.49  63 1.52  22 1.63  28 1.76
  15  0.562  0.323  0.351-  66 1.50  65 1.50  30 1.73  28 1.74
  16  0.557  0.368  0.547-  67 1.50  68 1.50  29 1.72  28 1.79
  17  0.290  0.519  0.200-  33 0.98   7 1.66
  18  0.315  0.512  0.373-   9 1.64   7 1.65
  19  0.202  0.561  0.166-  40 0.97   8 1.67
  20  0.142  0.594  0.288-  41 0.97   8 1.66
  21  0.590  0.589  0.335-  54 0.97  12 1.63
  22  0.624  0.502  0.448-  14 1.63  12 1.64
  23  0.631  0.717  0.316-  61 0.97  13 1.67
  24  0.683  0.776  0.439-  62 0.97  13 1.69
  25  0.399  0.468  0.410-  10 1.73  11 1.73   9 1.74
  26  0.354  0.457  0.586-  48 1.02  49 1.02  11 1.73
  27  0.448  0.558  0.321-  50 1.09  51 1.21  10 1.88
  28  0.581  0.372  0.438-  15 1.74  14 1.76  16 1.79
  29  0.594  0.387  0.632-  70 1.00  69 1.00  16 1.72
  30  0.596  0.260  0.312-  71 1.02  72 1.02  15 1.73
  31  0.213  0.497  0.399-   1 1.10
  32  0.233  0.576  0.365-   1 1.11
  33  0.265  0.541  0.170-  17 0.98
  34  0.271  0.371  0.358-   2 1.10
  35  0.308  0.376  0.266-   2 1.10
  36  0.250  0.378  0.248-   2 1.10
  37  0.120  0.461  0.192-   3 1.10
  38  0.131  0.437  0.304-   3 1.10
  39  0.168  0.414  0.219-   3 1.10
  40  0.183  0.583  0.123-  19 0.97
  41  0.114  0.581  0.314-  20 0.97
  42  0.382  0.556  0.282-   9 1.49
  43  0.369  0.596  0.436-   9 1.52
  44  0.482  0.439  0.412-  10 1.54
  45  0.454  0.430  0.262-  10 1.48
  46  0.351  0.366  0.464-  11 1.52
  47  0.423  0.386  0.539-  11 1.51
  48  0.323  0.475  0.575-  26 1.02
  49  0.370  0.489  0.630-  26 1.02
  50  0.484  0.565  0.317-  27 1.09
  51  0.430  0.589  0.380-  27 1.21
  52  0.639  0.644  0.543-   4 1.10
  53  0.686  0.633  0.466-   4 1.11
  54  0.602  0.624  0.297-  21 0.97
  55  0.564  0.593  0.587-   5 1.11
  56  0.553  0.529  0.498-   5 1.13
  57  0.535  0.617  0.484-   5 1.09
  58  0.585  0.828  0.442-   6 1.11
  59  0.588  0.783  0.544-   6 1.10
  60  0.554  0.753  0.456-   6 1.10
  61  0.637  0.754  0.276-  23 0.97
  62  0.682  0.807  0.488-  24 0.97
  63  0.638  0.418  0.322-  14 1.52
  64  0.667  0.401  0.475-  14 1.49
  65  0.520  0.290  0.383-  15 1.50
  66  0.553  0.366  0.271-  15 1.50
  67  0.521  0.418  0.558-  16 1.50
  68  0.540  0.298  0.557-  16 1.50
  69  0.598  0.435  0.647-  29 1.00
  70  0.620  0.358  0.646-  29 1.00
  71  0.621  0.271  0.267-  30 1.02
  72  0.606  0.221  0.352-  30 1.02
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =    15.0000000000
 B/A-ratio  =     1.3333333333
 C/A-ratio  =     2.0000000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   0.0000000000, -15.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (  30.0000000000,   0.0000000000,   0.0000000000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    9000.0000

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

  length of vectors
    30.000000000 20.000000000 15.000000000     0.033333333  0.050000000  0.066666667

  position of ions in fractional coordinates (direct lattice)
     0.223828680  0.525223440  0.340422190
     0.276268280  0.394584550  0.292600470
     0.146188160  0.454095610  0.242023250
     0.649623950  0.643178600  0.472740570
     0.559378170  0.583471300  0.514690420
     0.586661640  0.776734080  0.470964110
     0.277206670  0.487906650  0.298597100
     0.177558860  0.533877130  0.259879940
     0.367023710  0.536254970  0.373347380
     0.446848970  0.466287410  0.346717180
     0.382545760  0.419198670  0.499320830
     0.608393560  0.580286840  0.436377700
     0.636966270  0.729056040  0.425730380
     0.628311210  0.423695020  0.421166520
     0.561960790  0.322917910  0.350698690
     0.557370990  0.367861430  0.546586230
     0.290406790  0.519455630  0.199983000
     0.314735950  0.511653420  0.372505420
     0.202209150  0.560843250  0.166377310
     0.142185310  0.594313330  0.288199850
     0.589839930  0.589031470  0.335227420
     0.624124750  0.502404490  0.448206230
     0.630754730  0.717156460  0.315955750
     0.683093140  0.776332820  0.438994890
     0.398552810  0.468402620  0.409878100
     0.354373490  0.457112330  0.586496260
     0.447669660  0.558111290  0.320683100
     0.581492430  0.371992760  0.437879140
     0.593665010  0.386760880  0.631843510
     0.596115930  0.259913780  0.311689760
     0.212726690  0.496680360  0.399386600
     0.232574410  0.575863990  0.364563920
     0.265361890  0.541404210  0.169848610
     0.270977050  0.371484480  0.358208310
     0.307955320  0.375546010  0.265861210
     0.249549180  0.377938450  0.247710760
     0.119653220  0.460514660  0.192183370
     0.130573680  0.436829940  0.304373840
     0.168269790  0.413801010  0.218736960
     0.183274800  0.582917710  0.122669630
     0.113792230  0.581156970  0.313821730
     0.381897740  0.556398440  0.282370020
     0.369281920  0.595575200  0.436280750
     0.481744010  0.438579760  0.411936850
     0.453859680  0.430034640  0.262105500
     0.350576110  0.366433530  0.463571600
     0.423171810  0.386046520  0.538745510
     0.323148290  0.475088290  0.575426930
     0.370106420  0.488711960  0.629520490
     0.483771100  0.565169300  0.316623040
     0.430093950  0.589336350  0.380320600
     0.638859520  0.644247130  0.542977810
     0.685994090  0.633371930  0.465982370
     0.601818990  0.624222750  0.297313200
     0.563822500  0.593477800  0.587119350
     0.553298630  0.529248190  0.497574900
     0.535069750  0.616893710  0.483867930
     0.585448110  0.827536720  0.441512380
     0.588269950  0.783211450  0.543951890
     0.554200590  0.753275270  0.455714170
     0.636869480  0.753983920  0.275883660
     0.682208340  0.807444790  0.488422460
     0.638274340  0.417690240  0.322470290
     0.667102730  0.401219060  0.475459000
     0.519874580  0.290246730  0.383137460
     0.553458980  0.365859680  0.270646890
     0.520750700  0.417874860  0.557929460
     0.539502770  0.298329040  0.556673480
     0.598226820  0.434817370  0.647377190
     0.620084290  0.358429250  0.646348350
     0.620971860  0.270961140  0.267440640
     0.605856820  0.221335930  0.351956240

  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) 
   0.22382868  0.52522344  0.34042219
   0.27626828  0.39458455  0.29260047
   0.14618816  0.45409561  0.24202325
   0.64962395  0.64317860  0.47274057
   0.55937817  0.58347130  0.51469042
   0.58666164  0.77673408  0.47096411
   0.27720667  0.48790665  0.29859710
   0.17755886  0.53387713  0.25987994
   0.36702371  0.53625497  0.37334738
   0.44684897  0.46628741  0.34671718
   0.38254576  0.41919867  0.49932083
   0.60839356  0.58028684  0.43637770
   0.63696627  0.72905604  0.42573038
   0.62831121  0.42369502  0.42116652
   0.56196079  0.32291791  0.35069869
   0.55737099  0.36786143  0.54658623
   0.29040679  0.51945563  0.19998300
   0.31473595  0.51165342  0.37250542
   0.20220915  0.56084325  0.16637731
   0.14218531  0.59431333  0.28819985
   0.58983993  0.58903147  0.33522742
   0.62412475  0.50240449  0.44820623
   0.63075473  0.71715646  0.31595575
   0.68309314  0.77633282  0.43899489
   0.39855281  0.46840262  0.40987810
   0.35437349  0.45711233  0.58649626
   0.44766966  0.55811129  0.32068310
   0.58149243  0.37199276  0.43787914
   0.59366501  0.38676088  0.63184351
   0.59611593  0.25991378  0.31168976
   0.21272669  0.49668036  0.39938660
   0.23257441  0.57586399  0.36456392
   0.26536189  0.54140421  0.16984861
   0.27097705  0.37148448  0.35820831
   0.30795532  0.37554601  0.26586121
   0.24954918  0.37793845  0.24771076
   0.11965322  0.46051466  0.19218337
   0.13057368  0.43682994  0.30437384
   0.16826979  0.41380101  0.21873696
   0.18327480  0.58291771  0.12266963
   0.11379223  0.58115697  0.31382173
   0.38189774  0.55639844  0.28237002
   0.36928192  0.59557520  0.43628075
   0.48174401  0.43857976  0.41193685
   0.45385968  0.43003464  0.26210550
   0.35057611  0.36643353  0.46357160
   0.42317181  0.38604652  0.53874551
   0.32314829  0.47508829  0.57542693
   0.37010642  0.48871196  0.62952049
   0.48377110  0.56516930  0.31662304
   0.43009395  0.58933635  0.38032060
   0.63885952  0.64424713  0.54297781
   0.68599409  0.63337193  0.46598237
   0.60181899  0.62422275  0.29731320
   0.56382250  0.59347780  0.58711935
   0.55329863  0.52924819  0.49757490
   0.53506975  0.61689371  0.48386793
   0.58544811  0.82753672  0.44151238
   0.58826995  0.78321145  0.54395189
   0.55420059  0.75327527  0.45571417
   0.63686948  0.75398392  0.27588366
   0.68220834  0.80744479  0.48842246
   0.63827434  0.41769024  0.32247029
   0.66710273  0.40121906  0.47545900
   0.51987458  0.29024673  0.38313746
   0.55345898  0.36585968  0.27064689
   0.52075070  0.41787486  0.55792946
   0.53950277  0.29832904  0.55667348
   0.59822682  0.43481737  0.64737719
   0.62008429  0.35842925  0.64634835
   0.62097186  0.27096114  0.26744064
   0.60585682  0.22133593  0.35195624
 
 position of ions in cartesian coordinates  (Angst):
   6.71486040 10.50446880  5.10633285
   8.28804840  7.89169100  4.38900705
   4.38564480  9.08191220  3.63034875
  19.48871850 12.86357200  7.09110855
  16.78134510 11.66942600  7.72035630
  17.59984920 15.53468160  7.06446165
   8.31620010  9.75813300  4.47895650
   5.32676580 10.67754260  3.89819910
  11.01071130 10.72509940  5.60021070
  13.40546910  9.32574820  5.20075770
  11.47637280  8.38397340  7.48981245
  18.25180680 11.60573680  6.54566550
  19.10898810 14.58112080  6.38595570
  18.84933630  8.47390040  6.31749780
  16.85882370  6.45835820  5.26048035
  16.72112970  7.35722860  8.19879345
   8.71220370 10.38911260  2.99974500
   9.44207850 10.23306840  5.58758130
   6.06627450 11.21686500  2.49565965
   4.26555930 11.88626660  4.32299775
  17.69519790 11.78062940  5.02841130
  18.72374250 10.04808980  6.72309345
  18.92264190 14.34312920  4.73933625
  20.49279420 15.52665640  6.58492335
  11.95658430  9.36805240  6.14817150
  10.63120470  9.14224660  8.79744390
  13.43008980 11.16222580  4.81024650
  17.44477290  7.43985520  6.56818710
  17.80995030  7.73521760  9.47765265
  17.88347790  5.19827560  4.67534640
   6.38180070  9.93360720  5.99079900
   6.97723230 11.51727980  5.46845880
   7.96085670 10.82808420  2.54772915
   8.12931150  7.42968960  5.37312465
   9.23865960  7.51092020  3.98791815
   7.48647540  7.55876900  3.71566140
   3.58959660  9.21029320  2.88275055
   3.91721040  8.73659880  4.56560760
   5.04809370  8.27602020  3.28105440
   5.49824400 11.65835420  1.84004445
   3.41376690 11.62313940  4.70732595
  11.45693220 11.12796880  4.23555030
  11.07845760 11.91150400  6.54421125
  14.45232030  8.77159520  6.17905275
  13.61579040  8.60069280  3.93158250
  10.51728330  7.32867060  6.95357400
  12.69515430  7.72093040  8.08118265
   9.69444870  9.50176580  8.63140395
  11.10319260  9.77423920  9.44280735
  14.51313300 11.30338600  4.74934560
  12.90281850 11.78672700  5.70480900
  19.16578560 12.88494260  8.14466715
  20.57982270 12.66743860  6.98973555
  18.05456970 12.48445500  4.45969800
  16.91467500 11.86955600  8.80679025
  16.59895890 10.58496380  7.46362350
  16.05209250 12.33787420  7.25801895
  17.56344330 16.55073440  6.62268570
  17.64809850 15.66422900  8.15927835
  16.62601770 15.06550540  6.83571255
  19.10608440 15.07967840  4.13825490
  20.46625020 16.14889580  7.32633690
  19.14823020  8.35380480  4.83705435
  20.01308190  8.02438120  7.13188500
  15.59623740  5.80493460  5.74706190
  16.60376940  7.31719360  4.05970335
  15.62252100  8.35749720  8.36894190
  16.18508310  5.96658080  8.35010220
  17.94680460  8.69634740  9.71065785
  18.60252870  7.16858500  9.69522525
  18.62915580  5.41922280  4.01160960
  18.17570460  4.42671860  5.27934360
 


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


 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   563050. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       8018. 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         2413
 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) : 0.1442219E+04  (-0.4419562E+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  =     15217.77002709
  -Hartree energ DENC   =    -20744.12440645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.85708407
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.01953632
  eigenvalues    EBANDS =     -1101.15302757
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1442.21916565 eV

  energy without entropy =     1442.19962933  energy(sigma->0) =     1442.21265354


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




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



 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.1215109E+04  (-0.1141325E+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  =     15217.77002709
  -Hartree energ DENC   =    -20744.12440645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.85708407
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.05384385
  eigenvalues    EBANDS =     -2316.29657925
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       227.10992149 eV

  energy without entropy =      227.05607765  energy(sigma->0) =      227.09197354


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




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



 eigenvalue-minimisations  :   363
 total energy-change (2. order) :-0.5917414E+03  (-0.5882829E+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  =     15217.77002709
  -Hartree energ DENC   =    -20744.12440645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.85708407
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.01370824
  eigenvalues    EBANDS =     -2907.99785886
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -364.63149373 eV

  energy without entropy =     -364.64520197  energy(sigma->0) =     -364.63606314


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) :-0.6521072E+02  (-0.6494590E+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  =     15217.77002709
  -Hartree energ DENC   =    -20744.12440645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.85708407
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.01159677
  eigenvalues    EBANDS =     -2973.20646752
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -429.84221386 eV

  energy without entropy =     -429.85381062  energy(sigma->0) =     -429.84607945


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) :-0.1429213E+01  (-0.1426464E+01)
 number of electron     183.9999999 magnetization 
 augmentation part        8.2399447 magnetization 

 Broyden mixing:
  rms(total) = 0.42325E+01    rms(broyden)= 0.42300E+01
  rms(prec ) = 0.43917E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -20744.12440645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.85708407
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.01159678
  eigenvalues    EBANDS =     -2974.63568037
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -431.27142670 eV

  energy without entropy =     -431.28302348  energy(sigma->0) =     -431.27529229


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) : 0.4510539E+02  (-0.1483175E+02)
 number of electron     184.0000008 magnetization 
 augmentation part        6.3279118 magnetization 

 Broyden mixing:
  rms(total) = 0.20673E+01    rms(broyden)= 0.20665E+01
  rms(prec ) = 0.21046E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1424
  1.1424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21168.67209955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       448.84506289
  PAW double counting   =     10069.44890971    -9923.88079785
  entropy T*S    EENTRO =         0.01466901
  eigenvalues    EBANDS =     -2524.93351720
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -386.16604031 eV

  energy without entropy =     -386.18070931  energy(sigma->0) =     -386.17092998


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




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



 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.3360191E+01  (-0.1200770E+01)
 number of electron     184.0000011 magnetization 
 augmentation part        6.0529937 magnetization 

 Broyden mixing:
  rms(total) = 0.10293E+01    rms(broyden)= 0.10291E+01
  rms(prec ) = 0.10542E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2833
  1.2833  1.2833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21306.02220510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.67693970
  PAW double counting   =     14853.57076297   -14708.66058511
  entropy T*S    EENTRO =         0.03090726
  eigenvalues    EBANDS =     -2391.41340183
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.80584942 eV

  energy without entropy =     -382.83675668  energy(sigma->0) =     -382.81615184


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




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



 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.1420636E+01  (-0.1816025E+00)
 number of electron     184.0000011 magnetization 
 augmentation part        6.1425711 magnetization 

 Broyden mixing:
  rms(total) = 0.41532E+00    rms(broyden)= 0.41529E+00
  rms(prec ) = 0.43384E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4885
  2.3010  1.0822  1.0822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21380.71066289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       460.65176665
  PAW double counting   =     17052.53722412   -16907.83257894
  entropy T*S    EENTRO =         0.03208633
  eigenvalues    EBANDS =     -2319.07478142
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -381.38521346 eV

  energy without entropy =     -381.41729980  energy(sigma->0) =     -381.39590891


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) : 0.5524126E+00  (-0.6250470E-01)
 number of electron     184.0000011 magnetization 
 augmentation part        6.1067634 magnetization 

 Broyden mixing:
  rms(total) = 0.11317E+00    rms(broyden)= 0.11303E+00
  rms(prec ) = 0.13392E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3421
  2.3101  1.1303  0.9640  0.9640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21465.81688447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       464.84899721
  PAW double counting   =     18707.16581828   -18562.75178582
  entropy T*S    EENTRO =         0.02648304
  eigenvalues    EBANDS =     -2237.31716184
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.83280090 eV

  energy without entropy =     -380.85928395  energy(sigma->0) =     -380.84162858


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




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



 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.4394034E-01  (-0.4573377E-01)
 number of electron     184.0000011 magnetization 
 augmentation part        6.1012238 magnetization 

 Broyden mixing:
  rms(total) = 0.69840E-01    rms(broyden)= 0.69786E-01
  rms(prec ) = 0.87603E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2999
  2.2798  1.4653  1.0468  1.0468  0.6610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21482.52260225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       465.21961185
  PAW double counting   =     18741.99112547   -18597.53496615
  entropy T*S    EENTRO =         0.01338532
  eigenvalues    EBANDS =     -2220.96714748
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.78886056 eV

  energy without entropy =     -380.80224588  energy(sigma->0) =     -380.79332233


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) : 0.3168527E-01  (-0.2984005E-02)
 number of electron     184.0000011 magnetization 
 augmentation part        6.1019723 magnetization 

 Broyden mixing:
  rms(total) = 0.46686E-01    rms(broyden)= 0.46679E-01
  rms(prec ) = 0.63480E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3908
  2.1967  2.1967  1.1081  1.1081  0.8676  0.8676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21499.53919855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       465.51682090
  PAW double counting   =     18753.98543319   -18609.46863127
  entropy T*S    EENTRO =         0.01248844
  eigenvalues    EBANDS =     -2204.27582068
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.75717529 eV

  energy without entropy =     -380.76966373  energy(sigma->0) =     -380.76133811


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) : 0.2830765E-01  (-0.2558586E-02)
 number of electron     184.0000011 magnetization 
 augmentation part        6.0997329 magnetization 

 Broyden mixing:
  rms(total) = 0.22257E-01    rms(broyden)= 0.22250E-01
  rms(prec ) = 0.36661E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4411
  2.6294  2.6294  1.0961  1.0961  0.9348  0.9348  0.7674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21524.94474935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       465.93097329
  PAW double counting   =     18744.47993483   -18599.90287549
  entropy T*S    EENTRO =         0.01243391
  eigenvalues    EBANDS =     -2179.31631751
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.72886764 eV

  energy without entropy =     -380.74130155  energy(sigma->0) =     -380.73301228


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) : 0.5681609E-02  (-0.1414722E-02)
 number of electron     184.0000011 magnetization 
 augmentation part        6.0968012 magnetization 

 Broyden mixing:
  rms(total) = 0.16969E-01    rms(broyden)= 0.16964E-01
  rms(prec ) = 0.26231E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4910
  3.1412  2.5438  1.2241  1.2241  1.0372  1.0372  0.7855  0.9345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21542.77985278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.18720564
  PAW double counting   =     18733.55520147   -18588.94667348
  entropy T*S    EENTRO =         0.01188810
  eigenvalues    EBANDS =     -2161.76268767
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.72318603 eV

  energy without entropy =     -380.73507413  energy(sigma->0) =     -380.72714873


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




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



 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.9843187E-02  (-0.1009170E-02)
 number of electron     184.0000011 magnetization 
 augmentation part        6.0958214 magnetization 

 Broyden mixing:
  rms(total) = 0.11280E-01    rms(broyden)= 0.11274E-01
  rms(prec ) = 0.16732E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5893
  3.8793  2.4720  1.9762  1.0071  1.0071  1.1354  1.1354  0.9230  0.7679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21557.58370774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.31717398
  PAW double counting   =     18710.82061086   -18566.19517772
  entropy T*S    EENTRO =         0.01167508
  eigenvalues    EBANDS =     -2147.11533637
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.73302922 eV

  energy without entropy =     -380.74470430  energy(sigma->0) =     -380.73692091


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) :-0.1037164E-01  (-0.4475374E-03)
 number of electron     184.0000011 magnetization 
 augmentation part        6.0946809 magnetization 

 Broyden mixing:
  rms(total) = 0.77645E-02    rms(broyden)= 0.77608E-02
  rms(prec ) = 0.10637E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6276
  4.6255  2.5151  2.2351  1.1005  1.1005  1.0682  1.0682  0.7571  0.9029  0.9029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21567.80075504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.39532527
  PAW double counting   =     18700.80429018   -18556.17704614
  entropy T*S    EENTRO =         0.01167324
  eigenvalues    EBANDS =     -2136.98862105
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.74340085 eV

  energy without entropy =     -380.75507410  energy(sigma->0) =     -380.74729194


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) :-0.8365707E-02  (-0.1791385E-03)
 number of electron     184.0000011 magnetization 
 augmentation part        6.0951815 magnetization 

 Broyden mixing:
  rms(total) = 0.52690E-02    rms(broyden)= 0.52663E-02
  rms(prec ) = 0.71276E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6830
  5.2588  2.5286  2.5286  1.2133  1.2133  0.7709  0.9913  0.9974  0.9974  1.0065
  1.0065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21572.53403337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.41256358
  PAW double counting   =     18696.93564575   -18552.30594599
  entropy T*S    EENTRO =         0.01167949
  eigenvalues    EBANDS =     -2132.28340871
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.75176656 eV

  energy without entropy =     -380.76344605  energy(sigma->0) =     -380.75565973


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




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



 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.9123781E-02  (-0.4821098E-04)
 number of electron     184.0000011 magnetization 
 augmentation part        6.0949026 magnetization 

 Broyden mixing:
  rms(total) = 0.32572E-02    rms(broyden)= 0.32565E-02
  rms(prec ) = 0.45482E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7535
  6.1919  2.8034  2.3963  1.5512  1.2045  1.2045  1.0793  1.0793  0.7732  0.8853
  0.9367  0.9367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21575.19389712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.41755155
  PAW double counting   =     18704.38631182   -18559.75658621
  entropy T*S    EENTRO =         0.01166497
  eigenvalues    EBANDS =     -2129.63766804
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.76089034 eV

  energy without entropy =     -380.77255531  energy(sigma->0) =     -380.76477867


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) :-0.6818905E-02  (-0.3561138E-04)
 number of electron     184.0000011 magnetization 
 augmentation part        6.0949952 magnetization 

 Broyden mixing:
  rms(total) = 0.21334E-02    rms(broyden)= 0.21328E-02
  rms(prec ) = 0.29688E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8393
  6.8296  3.2764  2.3033  2.3033  1.0684  1.0684  1.1735  1.1735  1.0210  1.0210
  0.7690  0.9519  0.9519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21576.75310724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.40945301
  PAW double counting   =     18706.40414567   -18561.77245072
  entropy T*S    EENTRO =         0.01165356
  eigenvalues    EBANDS =     -2128.07913621
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.76770925 eV

  energy without entropy =     -380.77936281  energy(sigma->0) =     -380.77159377


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) :-0.6386286E-02  (-0.4712235E-04)
 number of electron     184.0000011 magnetization 
 augmentation part        6.0947534 magnetization 

 Broyden mixing:
  rms(total) = 0.12451E-02    rms(broyden)= 0.12443E-02
  rms(prec ) = 0.16667E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8421
  7.2309  3.6354  2.3448  2.3448  1.1302  1.1302  1.0472  1.0472  1.1115  1.1115
  1.0238  1.0238  0.7723  0.8363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21577.62382698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.40218086
  PAW double counting   =     18710.56917926   -18565.93795647
  entropy T*S    EENTRO =         0.01165264
  eigenvalues    EBANDS =     -2127.20705754
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.77409553 eV

  energy without entropy =     -380.78574818  energy(sigma->0) =     -380.77797975


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) :-0.1695404E-02  (-0.6262188E-05)
 number of electron     184.0000011 magnetization 
 augmentation part        6.0946264 magnetization 

 Broyden mixing:
  rms(total) = 0.93185E-03    rms(broyden)= 0.93163E-03
  rms(prec ) = 0.12313E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9350
  7.8792  4.1535  2.4994  2.4994  1.4531  1.4531  1.0869  1.0869  1.1177  1.1177
  0.7711  1.0504  0.8903  0.9832  0.9832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21577.84507638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.39979156
  PAW double counting   =     18710.80257273   -18566.17140271
  entropy T*S    EENTRO =         0.01165355
  eigenvalues    EBANDS =     -2126.98506238
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.77579094 eV

  energy without entropy =     -380.78744449  energy(sigma->0) =     -380.77967545


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




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



 eigenvalue-minimisations  :   282
 total energy-change (2. order) :-0.1825865E-02  (-0.1130438E-04)
 number of electron     184.0000011 magnetization 
 augmentation part        6.0947985 magnetization 

 Broyden mixing:
  rms(total) = 0.63579E-03    rms(broyden)= 0.63536E-03
  rms(prec ) = 0.76925E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9252
  8.0964  4.6180  2.5072  2.5072  1.8345  1.1091  1.1091  1.2122  1.2122  1.0572
  1.0572  0.9553  0.9553  0.7716  0.9377  0.8634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21577.95036754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.39482585
  PAW double counting   =     18709.68572162   -18565.05384969
  entropy T*S    EENTRO =         0.01165242
  eigenvalues    EBANDS =     -2126.87733216
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.77761680 eV

  energy without entropy =     -380.78926923  energy(sigma->0) =     -380.78150094


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




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



 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.3568625E-03  (-0.9124837E-06)
 number of electron     184.0000011 magnetization 
 augmentation part        6.0947327 magnetization 

 Broyden mixing:
  rms(total) = 0.42716E-03    rms(broyden)= 0.42707E-03
  rms(prec ) = 0.53868E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9599
  8.3119  4.8671  2.6786  2.6786  1.8997  1.2808  1.2808  1.1120  1.1120  1.3335
  1.1429  1.1429  0.9682  0.9682  0.7706  0.8850  0.8850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21578.01541027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.39595028
  PAW double counting   =     18710.15010060   -18565.51866292
  entropy T*S    EENTRO =         0.01165205
  eigenvalues    EBANDS =     -2126.81333609
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.77797367 eV

  energy without entropy =     -380.78962572  energy(sigma->0) =     -380.78185768


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




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



 eigenvalue-minimisations  :   255
 total energy-change (2. order) :-0.3847696E-03  (-0.2576397E-05)
 number of electron     184.0000011 magnetization 
 augmentation part        6.0946014 magnetization 

 Broyden mixing:
  rms(total) = 0.50887E-03    rms(broyden)= 0.50846E-03
  rms(prec ) = 0.55751E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9250
  8.3757  5.3435  2.7954  2.5975  1.9931  1.1102  1.1102  1.3807  1.0814  1.0814
  1.1663  1.1663  0.9536  0.9536  0.7715  0.8764  0.9469  0.9469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21578.05132849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.39613951
  PAW double counting   =     18709.53514090   -18564.90387589
  entropy T*S    EENTRO =         0.01165238
  eigenvalues    EBANDS =     -2126.77781953
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.77835844 eV

  energy without entropy =     -380.79001082  energy(sigma->0) =     -380.78224256


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




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



 eigenvalue-minimisations  :   219
 total energy-change (2. order) :-0.7940725E-04  (-0.2219697E-06)
 number of electron     184.0000011 magnetization 
 augmentation part        6.0946086 magnetization 

 Broyden mixing:
  rms(total) = 0.37203E-03    rms(broyden)= 0.37201E-03
  rms(prec ) = 0.41375E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9169
  8.4662  5.4491  2.9894  2.5208  2.0321  1.6804  1.1053  1.1053  1.0745  1.0745
  1.1475  1.1475  1.0726  1.0726  0.9472  0.9472  0.7706  0.8657  0.9522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21578.04721529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.39571068
  PAW double counting   =     18709.62222653   -18564.99087023
  entropy T*S    EENTRO =         0.01165246
  eigenvalues    EBANDS =     -2126.78167467
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.77843784 eV

  energy without entropy =     -380.79009030  energy(sigma->0) =     -380.78232200


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




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



 eigenvalue-minimisations  :   219
 total energy-change (2. order) :-0.8391613E-04  (-0.5270618E-06)
 number of electron     184.0000011 magnetization 
 augmentation part        6.0946932 magnetization 

 Broyden mixing:
  rms(total) = 0.17485E-03    rms(broyden)= 0.17441E-03
  rms(prec ) = 0.21172E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9461
  8.5390  5.8706  3.4138  2.5439  2.2828  1.8960  1.0585  1.0585  1.1138  1.1138
  1.2201  1.2201  1.1092  1.1092  0.9637  0.9637  0.7706  0.9226  0.8756  0.8756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21578.04976657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.39542844
  PAW double counting   =     18709.53856409   -18564.90705799
  entropy T*S    EENTRO =         0.01165265
  eigenvalues    EBANDS =     -2126.77907507
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.77852176 eV

  energy without entropy =     -380.79017441  energy(sigma->0) =     -380.78240597


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




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



 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.6980020E-04  (-0.1963427E-06)
 number of electron     184.0000011 magnetization 
 augmentation part        6.0946841 magnetization 

 Broyden mixing:
  rms(total) = 0.11460E-03    rms(broyden)= 0.11454E-03
  rms(prec ) = 0.13666E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9628
  8.6660  6.0879  3.8734  2.5096  2.5096  1.9107  1.0501  1.0501  1.3678  1.3678
  1.1052  1.1052  1.1185  1.1185  0.9990  0.9990  0.7712  0.8895  0.8895  0.9447
  0.8858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21578.06227296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.39562078
  PAW double counting   =     18709.47706475   -18564.84565533
  entropy T*S    EENTRO =         0.01165312
  eigenvalues    EBANDS =     -2126.76673461
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.77859156 eV

  energy without entropy =     -380.79024468  energy(sigma->0) =     -380.78247593


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




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



 eigenvalue-minimisations  :   219
 total energy-change (2. order) :-0.3263648E-04  (-0.1242945E-06)
 number of electron     184.0000011 magnetization 
 augmentation part        6.0946812 magnetization 

 Broyden mixing:
  rms(total) = 0.95650E-04    rms(broyden)= 0.95611E-04
  rms(prec ) = 0.10794E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9582
  8.6252  6.4362  4.0807  2.5802  2.5802  1.9599  1.0472  1.0472  1.5711  1.1286
  1.1286  1.2238  1.2238  1.1045  1.1045  0.9654  0.9654  0.8956  0.8956  0.7706
  0.8729  0.8729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21578.07140314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.39563496
  PAW double counting   =     18709.52846272   -18564.89704445
  entropy T*S    EENTRO =         0.01165329
  eigenvalues    EBANDS =     -2126.75766027
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.77862420 eV

  energy without entropy =     -380.79027749  energy(sigma->0) =     -380.78250863


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




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



 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1342124E-04  (-0.5140682E-07)
 number of electron     184.0000011 magnetization 
 augmentation part        6.0946747 magnetization 

 Broyden mixing:
  rms(total) = 0.52932E-04    rms(broyden)= 0.52908E-04
  rms(prec ) = 0.62707E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9734
  8.7242  6.6809  4.3425  2.6318  2.6318  2.2073  1.0586  1.0586  1.4092  1.4092
  1.4235  1.1467  1.1467  1.0851  1.0851  1.0087  1.0087  0.9547  0.9547  0.7708
  0.9151  0.8667  0.8667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21578.07511241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.39563573
  PAW double counting   =     18709.56552242   -18564.93410482
  entropy T*S    EENTRO =         0.01165315
  eigenvalues    EBANDS =     -2126.75396437
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.77863762 eV

  energy without entropy =     -380.79029077  energy(sigma->0) =     -380.78252200


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




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



 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.1009624E-04  (-0.3918470E-07)
 number of electron     184.0000011 magnetization 
 augmentation part        6.0946738 magnetization 

 Broyden mixing:
  rms(total) = 0.34769E-04    rms(broyden)= 0.34737E-04
  rms(prec ) = 0.41060E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9707
  8.7905  6.9385  4.5507  2.8507  2.6063  2.1994  1.0493  1.0493  1.5001  1.5001
  1.1758  1.1758  1.3461  1.0753  1.0753  1.0886  1.0886  0.9737  0.9737  0.7708
  0.8872  0.8872  0.8714  0.8714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21578.07891981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.39560463
  PAW double counting   =     18709.57715891   -18564.94570864
  entropy T*S    EENTRO =         0.01165302
  eigenvalues    EBANDS =     -2126.75016850
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.77864771 eV

  energy without entropy =     -380.79030073  energy(sigma->0) =     -380.78253205


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




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



 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.4839259E-05  (-0.1745304E-07)
 number of electron     184.0000011 magnetization 
 augmentation part        6.0946738 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15217.77002709
  -Hartree energ DENC   =    -21578.08008716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.39560695
  PAW double counting   =     18709.58954392   -18564.95810095
  entropy T*S    EENTRO =         0.01165304
  eigenvalues    EBANDS =     -2126.74900103
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.77865255 eV

  energy without entropy =     -380.79030559  energy(sigma->0) =     -380.78253690


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




 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 -57.4306       2 -57.3502       3 -57.8941       4 -57.8050       5 -57.4420
       6 -58.1053       7 -92.9155       8 -93.3871       9 -92.9283      10 -93.0929
      11 -92.7792      12 -93.1826      13 -93.7683      14 -93.2493      15 -92.8291
      16 -92.9771      17 -79.2600      18 -79.5000      19 -80.3582      20 -80.1585
      21 -79.8441      22 -79.9377      23 -80.5047      24 -80.2312      25 -71.9556
      26 -72.2693      27 -72.1937      28 -72.0605      29 -72.4729      30 -72.3017
      31 -41.5951      32 -41.4738      33 -43.3139      34 -41.1455      35 -41.1191
      36 -41.2306      37 -41.7097      38 -41.7395      39 -41.6699      40 -44.6471
      41 -44.5922      42 -39.4354      43 -39.9096      44 -39.5814      45 -40.2897
      46 -39.3803      47 -39.7076      48 -42.9180      49 -42.9242      50 -42.0045
      51 -41.9026      52 -41.9542      53 -41.7133      54 -43.9692      55 -41.3278
      56 -41.2353      57 -41.3012      58 -41.7758      59 -41.8053      60 -41.7214
      61 -44.8615      62 -44.6873      63 -39.8381      64 -39.8597      65 -39.8031
      66 -39.7695      67 -39.8240      68 -39.9437      69 -43.3773      70 -43.3801
      71 -42.9585      72 -42.9803
 
 
 
 E-fermi :  -4.7486     XC(G=0):  -1.0244     alpha+bet : -0.5867


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0325      2.00000
      2     -24.9253      2.00000
      3     -24.5261      2.00000
      4     -24.4229      2.00000
      5     -24.3692      2.00000
      6     -23.9357      2.00000
      7     -23.8919      2.00000
      8     -23.4108      2.00000
      9     -20.7487      2.00000
     10     -20.4880      2.00000
     11     -20.4176      2.00000
     12     -20.0728      2.00000
     13     -19.5981      2.00000
     14     -18.9951      2.00000
     15     -17.3125      2.00000
     16     -17.1575      2.00000
     17     -16.8321      2.00000
     18     -16.6236      2.00000
     19     -16.2706      2.00000
     20     -16.2026      2.00000
     21     -13.8023      2.00000
     22     -13.5020      2.00000
     23     -13.4717      2.00000
     24     -13.1730      2.00000
     25     -12.8597      2.00000
     26     -12.7768      2.00000
     27     -12.6036      2.00000
     28     -12.4183      2.00000
     29     -12.3995      2.00000
     30     -12.1041      2.00000
     31     -11.9516      2.00000
     32     -11.7885      2.00000
     33     -11.3820      2.00000
     34     -11.3592      2.00000
     35     -11.2276      2.00000
     36     -11.1339      2.00000
     37     -10.6101      2.00000
     38     -10.4183      2.00000
     39     -10.1442      2.00000
     40     -10.1067      2.00000
     41      -9.9473      2.00000
     42      -9.8670      2.00000
     43      -9.8504      2.00000
     44      -9.8011      2.00000
     45      -9.7161      2.00000
     46      -9.6030      2.00000
     47      -9.5423      2.00000
     48      -9.5058      2.00000
     49      -9.4806      2.00000
     50      -9.3297      2.00000
     51      -9.2191      2.00000
     52      -9.1109      2.00000
     53      -9.0706      2.00000
     54      -9.0469      2.00000
     55      -8.9296      2.00000
     56      -8.8696      2.00000
     57      -8.7525      2.00000
     58      -8.6893      2.00000
     59      -8.6746      2.00000
     60      -8.5515      2.00000
     61      -8.4483      2.00000
     62      -8.2319      2.00000
     63      -8.1408      2.00000
     64      -8.1341      2.00000
     65      -8.0116      2.00000
     66      -7.9454      2.00000
     67      -7.9215      2.00000
     68      -7.8552      2.00000
     69      -7.7718      2.00000
     70      -7.7125      2.00000
     71      -7.5567      2.00000
     72      -7.4806      2.00000
     73      -7.4459      2.00000
     74      -7.2904      2.00000
     75      -7.2384      2.00000
     76      -7.1252      2.00000
     77      -7.0849      2.00000
     78      -7.0046      2.00000
     79      -6.9092      2.00000
     80      -6.7813      2.00000
     81      -6.7618      2.00000
     82      -6.6391      2.00000
     83      -6.5833      2.00000
     84      -6.4313      2.00000
     85      -6.1604      2.00000
     86      -5.8907      2.00000
     87      -5.8463      2.00000
     88      -5.6308      2.00000
     89      -5.6175      2.00000
     90      -5.4001      2.00004
     91      -5.3814      2.00007
     92      -4.9169      1.99989
     93      -0.8742     -0.00000
     94      -0.7183     -0.00000
     95      -0.5857     -0.00000
     96      -0.4025     -0.00000
     97      -0.2855     -0.00000
     98      -0.1821     -0.00000
     99      -0.1431     -0.00000
    100       0.0081     -0.00000
    101       0.0842     -0.00000
    102       0.1770     -0.00000
    103       0.2169     -0.00000
    104       0.2695     -0.00000
    105       0.3401     -0.00000
    106       0.3717     -0.00000
    107       0.4611     -0.00000
    108       0.4754     -0.00000
    109       0.5028     -0.00000
    110       0.5472     -0.00000
    111       0.5726     -0.00000
    112       0.6544      0.00000
    113       0.6881      0.00000
    114       0.7054      0.00000
    115       0.7410      0.00000
    116       0.7698      0.00000
    117       0.8011      0.00000
    118       0.8128      0.00000
    119       0.8381      0.00000
    120       0.8578      0.00000
    121       0.8957      0.00000
    122       0.9077      0.00000
    123       0.9575      0.00000
    124       0.9979      0.00000
    125       1.0209      0.00000
    126       1.0447      0.00000
    127       1.0765      0.00000
    128       1.0825      0.00000
    129       1.1496      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
 10.171  13.525   0.001   0.003  -0.001  -0.004  -0.010   0.003
 13.525  17.983   0.002   0.004  -0.001  -0.005  -0.013   0.004
  0.001   0.002  -4.308   0.001  -0.003   8.429  -0.003   0.005
  0.003   0.004   0.001  -4.306   0.001  -0.003   8.425  -0.001
 -0.001  -0.001  -0.003   0.001  -4.301   0.005  -0.001   8.417
 -0.004  -0.005   8.429  -0.003   0.005 -18.628   0.005  -0.010
 -0.010  -0.013  -0.003   8.425  -0.001   0.005 -18.620   0.003
  0.003   0.004   0.005  -0.001   8.417  -0.010   0.003 -18.605
 total augmentation occupancy for first ion, spin component:           1
  7.315  -3.109   0.090   0.188  -0.025   0.013   0.030  -0.004
 -3.109   1.349  -0.068  -0.151   0.027  -0.007  -0.017   0.003
  0.090  -0.068   1.588  -0.003  -0.008   0.137  -0.003   0.005
  0.188  -0.151  -0.003   1.591   0.008  -0.003   0.132  -0.001
 -0.025   0.027  -0.008   0.008   1.622   0.005  -0.001   0.126
  0.013  -0.007   0.137  -0.003   0.005   0.012  -0.001   0.001
  0.030  -0.017  -0.003   0.132  -0.001  -0.001   0.011  -0.000
 -0.004   0.003   0.005  -0.001   0.126   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    4534.70439  4662.43116  6020.62202   566.24489  -543.99558  1125.41463
  Hartree  6516.55916  6794.27101  8267.25080   539.69597  -465.53688  1103.68705
  E(xc)    -722.32497  -723.12404  -723.09914     0.03245    -0.36088    -0.25907
  Local  -13032.70650-13449.34412-16263.57362 -1111.21095   987.77838 -2231.64375
  n-local   -64.71328   -60.36442   -58.55693    -2.56430     2.12168    -1.15616
  augment    10.73502    10.39969     9.46000     0.00434     1.38398    -0.07781
  Kinetic  2738.40439  2737.36893  2719.11338    11.19618    16.35301     7.47212
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -6.5790499    -15.5990421    -16.0207470      3.3985837     -2.2562770      3.4370189
  in kB       -1.1712005     -2.7769368     -2.8520086      0.6050149     -0.4016618      0.6118571
  external PRESSURE =      -2.2667153 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
 -----------------------------------------------------------------------------------------------
   0.111E+03 -.311E+02 -.107E+03   -.110E+03 0.299E+02 0.104E+03   -.104E+01 0.126E+01 0.326E+01   0.206E-04 -.171E-04 0.403E-04
   0.660E+02 0.186E+03 0.271E+02   -.656E+02 -.183E+03 -.267E+02   -.385E+00 -.293E+01 -.381E+00   0.381E-04 -.124E-04 0.163E-04
   0.161E+03 0.113E+03 0.266E+02   -.159E+03 -.110E+03 -.263E+02   -.181E+01 -.261E+01 -.234E+00   0.291E-04 0.241E-04 0.189E-04
   -.175E+03 -.280E+02 -.830E+02   0.174E+03 0.276E+02 0.800E+02   0.644E+00 0.933E+00 0.276E+01   -.946E-05 -.284E-04 -.206E-04
   0.620E+02 -.652E+02 -.142E+03   -.597E+02 0.660E+02 0.141E+03   -.162E+01 -.148E+01 -.183E+00   0.256E-04 0.198E-07 -.137E-04
   0.523E+02 -.146E+03 -.583E+02   -.503E+02 0.144E+03 0.570E+02   -.184E+01 0.174E+01 0.120E+01   0.171E-04 -.694E-04 0.356E-04
   0.943E+02 0.612E+02 0.451E+01   -.964E+02 -.625E+02 -.526E+01   0.220E+01 0.135E+01 0.798E+00   0.319E-04 -.178E-04 -.784E-05
   0.126E+03 0.233E+02 -.174E+02   -.126E+03 -.261E+02 0.196E+02   -.176E+00 0.276E+01 -.214E+01   -.197E-04 -.976E-05 0.688E-04
   -.105E+00 -.155E+03 0.302E+01   0.151E+00 0.156E+03 -.701E+01   -.111E+01 -.110E+01 0.363E+01   -.581E-05 0.239E-04 -.781E-05
   -.697E+02 0.977E+02 0.907E+02   0.707E+02 -.981E+02 -.885E+02   -.502E+00 0.242E+01 -.810E+00   0.128E-05 0.221E-04 -.195E-04
   0.175E+02 0.161E+03 -.935E+02   -.178E+02 -.163E+03 0.942E+02   -.141E+00 0.143E+01 -.499E+00   -.247E-04 -.229E-04 -.388E-04
   -.852E+02 -.557E+02 -.478E+02   0.834E+02 0.588E+02 0.497E+02   0.146E+01 -.313E+01 -.954E+00   0.653E-04 -.826E-04 0.273E-04
   -.446E+02 -.899E+02 -.530E+02   0.438E+02 0.898E+02 0.549E+02   0.111E+01 0.314E+00 -.177E+01   0.131E-05 -.621E-04 0.199E-04
   -.201E+03 0.112E+03 0.562E+02   0.204E+03 -.114E+03 -.578E+02   -.322E+01 0.132E+01 0.115E+01   -.131E-04 0.530E-04 0.604E-05
   0.447E+02 0.105E+03 0.916E+02   -.463E+02 -.105E+03 -.933E+02   0.131E+01 0.194E+00 0.130E+01   -.121E-04 0.707E-04 0.567E-04
   0.608E+02 0.118E+03 -.993E+02   -.628E+02 -.118E+03 0.102E+03   0.191E+01 -.134E+00 -.271E+01   0.366E-04 0.322E-05 -.106E-03
   -.681E+02 -.552E+02 0.270E+03   0.104E+03 0.505E+02 -.281E+03   -.358E+02 0.465E+01 0.109E+02   0.864E-04 -.370E-04 0.155E-04
   0.106E+03 -.720E+02 -.128E+03   -.115E+03 0.718E+02 0.148E+03   0.859E+01 0.164E+00 -.192E+02   -.880E-05 -.216E-04 0.162E-04
   0.759E+02 -.119E+03 0.244E+03   -.417E+02 0.111E+03 -.242E+03   -.343E+02 0.731E+01 -.214E+01   -.158E-04 -.638E-04 -.111E-04
   0.247E+03 -.229E+03 -.544E+02   -.231E+03 0.263E+03 0.468E+02   -.158E+02 -.336E+02 0.764E+01   0.424E-04 -.667E-04 0.101E-03
   0.208E+02 -.551E+01 0.262E+03   -.461E+02 -.187E+02 -.270E+03   0.250E+02 0.242E+02 0.740E+01   0.586E-04 -.330E-04 -.186E-04
   -.246E+03 0.585E+02 -.507E+02   0.253E+03 -.573E+02 0.622E+02   -.663E+01 -.130E+01 -.114E+02   0.362E-04 -.170E-04 -.424E-04
   -.835E+02 -.110E+03 0.256E+03   0.738E+02 0.765E+02 -.261E+03   0.980E+01 0.334E+02 0.460E+01   0.198E-04 -.652E-04 -.806E-04
   -.302E+03 -.192E+03 -.100E+02   0.328E+03 0.183E+03 -.168E+02   -.264E+02 0.925E+01 0.267E+02   -.654E-04 -.127E-03 0.346E-04
   -.219E+01 0.817E+02 -.311E+02   0.197E+01 -.833E+02 0.331E+02   0.865E-01 0.157E+01 -.242E+01   -.341E-04 -.306E-05 -.544E-05
   0.956E+02 0.432E+02 -.210E+03   -.945E+02 -.596E+02 0.214E+03   -.104E+01 0.167E+02 -.413E+01   -.542E-04 0.592E-04 -.377E-04
   -.249E+02 -.148E+03 0.128E+03   0.119E+02 0.151E+03 -.148E+03   0.148E+02 -.225E+01 0.219E+02   -.215E-04 0.649E-04 -.714E-04
   -.503E+02 0.125E+03 0.420E+01   0.494E+02 -.125E+03 -.361E+01   0.120E+01 0.667E+00 0.302E+00   0.309E-04 0.197E-04 -.520E-05
   -.814E+02 0.879E+02 -.210E+03   0.688E+02 -.935E+02 0.214E+03   0.117E+02 0.523E+01 -.433E+01   0.498E-04 0.631E-05 -.988E-04
   -.768E+02 0.186E+03 0.104E+03   0.627E+02 -.187E+03 -.110E+03   0.144E+02 0.105E+01 0.606E+01   0.267E-05 0.839E-04 0.497E-04
   0.461E+02 0.279E+02 -.726E+02   -.477E+02 -.305E+02 0.768E+02   0.154E+01 0.268E+01 -.424E+01   0.182E-06 0.434E-06 0.147E-04
   0.113E+02 -.744E+02 -.428E+02   -.100E+02 0.791E+02 0.445E+02   -.125E+01 -.479E+01 -.177E+01   0.311E-05 -.559E-05 0.133E-04
   0.467E+02 -.491E+02 0.779E+02   -.527E+02 0.527E+02 -.818E+02   0.602E+01 -.363E+01 0.387E+01   0.368E-04 -.225E-04 0.156E-04
   0.289E+02 0.641E+02 -.497E+02   -.297E+02 -.665E+02 0.546E+02   0.737E+00 0.232E+01 -.484E+01   0.137E-04 0.227E-06 -.582E-05
   -.335E+02 0.611E+02 0.340E+02   0.382E+02 -.630E+02 -.360E+02   -.466E+01 0.190E+01 0.197E+01   -.600E-06 -.495E-05 0.104E-04
   0.517E+02 0.588E+02 0.416E+02   -.556E+02 -.606E+02 -.450E+02   0.388E+01 0.168E+01 0.331E+01   0.171E-04 -.705E-06 0.782E-05
   0.736E+02 0.142E+02 0.471E+02   -.775E+02 -.136E+02 -.508E+02   0.390E+01 -.580E+00 0.367E+01   0.425E-05 0.407E-05 -.359E-05
   0.586E+02 0.404E+02 -.476E+02   -.609E+02 -.422E+02 0.521E+02   0.228E+01 0.174E+01 -.451E+01   0.355E-05 0.781E-05 0.158E-04
   0.515E+01 0.682E+02 0.277E+02   -.193E+01 -.722E+02 -.295E+02   -.321E+01 0.398E+01 0.172E+01   0.108E-04 0.261E-05 -.819E-06
   0.669E+02 -.585E+02 0.937E+02   -.715E+02 0.622E+02 -.993E+02   0.462E+01 -.379E+01 0.564E+01   -.153E-04 0.230E-05 -.247E-04
   0.115E+03 0.169E+01 -.446E+02   -.122E+03 -.364E+01 0.478E+02   0.730E+01 0.199E+01 -.329E+01   0.272E-04 -.220E-05 0.109E-04
   0.156E+01 -.349E+02 0.523E+02   -.125E+01 0.357E+02 -.551E+02   -.114E+01 -.916E+00 0.296E+01   0.573E-05 0.466E-05 0.590E-06
   0.106E+02 -.628E+02 -.327E+02   -.105E+02 0.649E+02 0.344E+02   -.221E-01 -.229E+01 -.181E+01   -.210E-06 0.625E-05 0.478E-05
   -.141E+02 0.235E+02 -.111E+02   0.157E+02 -.243E+02 0.124E+02   -.188E+01 0.100E+01 -.186E+01   0.151E-05 -.351E-05 -.128E-05
   -.655E+01 0.335E+02 0.519E+02   0.675E+01 -.351E+02 -.549E+02   -.545E+00 0.157E+01 0.274E+01   -.117E-05 -.629E-06 -.118E-05
   0.283E+02 0.610E+02 -.557E+01   -.299E+02 -.628E+02 0.480E+01   0.181E+01 0.201E+01 0.104E+01   -.289E-05 -.923E-05 -.128E-04
   -.154E+02 0.417E+02 -.338E+02   0.177E+02 -.429E+02 0.348E+02   -.240E+01 0.136E+01 -.121E+01   -.466E-05 -.162E-05 -.196E-04
   0.862E+02 -.213E+02 -.277E+02   -.930E+02 0.237E+02 0.265E+02   0.668E+01 -.248E+01 0.112E+01   -.266E-04 0.166E-04 -.432E-05
   -.182E+02 -.448E+02 -.785E+02   0.216E+02 0.491E+02 0.831E+02   -.328E+01 -.436E+01 -.462E+01   -.746E-07 0.293E-04 0.731E-05
   -.554E+02 -.286E+02 0.282E+02   0.590E+02 0.300E+02 -.282E+02   -.551E+01 -.687E+00 0.552E+00   -.241E-04 0.454E-05 -.103E-04
   0.148E+02 -.683E+02 -.342E+02   -.138E+02 0.686E+02 0.342E+02   0.170E+01 -.221E+01 -.276E+01   0.319E-05 -.943E-08 -.172E-04
   -.200E+02 -.136E+02 -.834E+02   0.190E+02 0.139E+02 0.887E+02   0.161E+01 -.734E-01 -.506E+01   -.152E-05 0.264E-06 -.132E-05
   -.976E+02 0.923E+01 -.875E+01   0.102E+03 -.101E+02 0.834E+01   -.512E+01 0.931E+00 0.460E+00   -.118E-04 -.612E-05 -.756E-05
   -.317E+02 -.555E+02 0.931E+02   0.347E+02 0.616E+02 -.980E+02   -.292E+01 -.593E+01 0.497E+01   0.220E-04 0.241E-04 -.359E-04
   0.773E+00 -.228E+02 -.847E+02   -.227E+00 0.235E+02 0.892E+02   -.563E+00 -.969E+00 -.510E+01   0.633E-06 0.838E-05 0.709E-05
   0.263E+02 0.345E+02 -.180E+02   -.280E+02 -.386E+02 0.177E+02   0.745E+00 0.482E+01 0.114E+01   0.967E-05 -.546E-05 -.716E-05
   0.523E+02 -.507E+02 -.278E+01   -.564E+02 0.540E+02 0.607E+00   0.364E+01 -.338E+01 0.238E+01   -.356E-05 0.561E-05 -.441E-06
   0.121E+02 -.814E+02 0.142E+02   -.122E+02 0.861E+02 -.163E+02   0.254E+00 -.484E+01 0.207E+01   -.594E-06 -.159E-04 0.504E-05
   0.461E+01 -.368E+02 -.723E+02   -.442E+01 0.374E+02 0.775E+02   -.157E+00 -.648E+00 -.529E+01   0.224E-05 -.112E-04 0.301E-04
   0.620E+02 -.151E+02 0.111E+01   -.665E+02 0.128E+02 -.222E+01   0.476E+01 0.221E+01 0.110E+01   -.109E-04 -.192E-04 0.228E-05
   -.300E+02 -.873E+02 0.904E+02   0.316E+02 0.936E+02 -.958E+02   -.157E+01 -.622E+01 0.537E+01   0.503E-05 -.233E-05 -.321E-04
   -.340E+02 -.853E+02 -.772E+02   0.340E+02 0.908E+02 0.835E+02   -.953E-02 -.542E+01 -.631E+01   -.908E-05 -.184E-04 0.203E-04
   -.462E+02 0.149E+02 0.530E+02   0.467E+02 -.151E+02 -.556E+02   -.592E+00 0.188E+00 0.289E+01   0.778E-05 0.802E-05 -.724E-06
   -.727E+02 0.287E+02 -.184E+02   0.752E+02 -.297E+02 0.201E+02   -.243E+01 0.888E+00 -.170E+01   0.101E-05 0.301E-05 -.714E-05
   0.347E+02 0.466E+02 0.112E+01   -.371E+02 -.478E+02 -.202E+00   0.257E+01 0.134E+01 -.925E+00   -.907E-05 0.318E-05 0.271E-05
   0.423E+01 0.179E+01 0.540E+02   -.476E+01 -.103E+00 -.563E+02   0.544E+00 -.174E+01 0.245E+01   0.941E-06 0.752E-05 0.622E-05
   0.310E+02 -.225E+01 -.311E+02   -.333E+02 0.424E+01 0.313E+02   0.230E+01 -.204E+01 -.368E+00   0.400E-05 0.267E-05 -.162E-04
   0.158E+02 0.591E+02 -.250E+02   -.169E+02 -.618E+02 0.254E+02   0.114E+01 0.283E+01 -.320E+00   0.447E-05 -.104E-06 -.210E-04
   -.270E+02 -.579E+02 -.575E+02   0.281E+02 0.660E+02 0.596E+02   -.964E+00 -.737E+01 -.184E+01   0.799E-05 0.159E-04 -.103E-04
   -.787E+02 0.589E+02 -.470E+02   0.854E+02 -.636E+02 0.489E+02   -.602E+01 0.440E+01 -.174E+01   0.186E-04 -.600E-05 -.150E-04
   -.713E+02 0.123E+02 0.650E+02   0.762E+02 -.108E+02 -.696E+02   -.509E+01 -.149E+01 0.467E+01   0.254E-04 0.278E-04 -.105E-04
   -.362E+02 0.843E+02 -.310E+02   0.380E+02 -.896E+02 0.350E+02   -.195E+01 0.539E+01 -.411E+01   0.424E-05 -.183E-06 0.264E-04
 -----------------------------------------------------------------------------------------------
   0.308E+02 -.487E+02 -.387E+02   0.270E-12 0.313E-12 0.611E-12   -.309E+02 0.487E+02 0.387E+02   0.428E-03 -.276E-03 -.144E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.71486     10.50447      5.10633        -0.067972      0.025210      0.060101
      8.28805      7.89169      4.38901         0.005307      0.078927      0.016412
      4.38564      9.08191      3.63035        -0.026870     -0.003800     -0.011499
     19.48872     12.86357      7.09111        -0.035633      0.599838     -0.239223
     16.78135     11.66943      7.72036         0.598347     -0.609644     -0.751984
     17.59985     15.53468      7.06446         0.193273     -0.102028     -0.033971
      8.31620      9.75813      4.47896         0.048421      0.057930      0.049397
      5.32677     10.67754      3.89820        -0.021369     -0.035063      0.032435
     11.01071     10.72510      5.60021        -1.064470     -0.016895     -0.346473
     13.40547      9.32575      5.20076         0.571530      1.954186      1.365510
     11.47637      8.38397      7.48981        -0.394343     -0.940735      0.150876
     18.25181     11.60574      6.54567        -0.280917      0.002528      0.985647
     19.10899     14.58112      6.38596         0.331579      0.262020      0.143972
     18.84934      8.47390      6.31750         0.090275     -0.604414     -0.474629
     16.85882      6.45836      5.26048        -0.333549     -0.141112     -0.399910
     16.72113      7.35723      8.19879        -0.031092     -0.065841     -0.396553
      8.71220     10.38911      2.99975        -0.075507     -0.033494      0.046249
      9.44208     10.23307      5.58758        -0.232539     -0.021129      0.169984
      6.06627     11.21686      2.49566        -0.133148      0.074135     -0.146894
      4.26556     11.88627      4.32300        -0.218459      0.054732      0.035369
     17.69520     11.78063      5.02841        -0.286143     -0.029328     -0.847396
     18.72374     10.04809      6.72309         0.317943     -0.177319      0.034120
     18.92264     14.34313      4.73934         0.108054     -0.137325      0.075058
     20.49279     15.52666      6.58492        -0.486242     -0.196358     -0.156389
     11.95658      9.36805      6.14817        -0.134440     -0.015387     -0.350676
     10.63120      9.14225      8.79744         0.090150      0.230360     -0.111198
     13.43009     11.16223      4.81025         1.866213     -0.097378      2.111506
     17.44477      7.43986      6.56819         0.306118      0.683340      0.896241
     17.80995      7.73522      9.47765        -0.776482     -0.387318     -0.479051
     17.88348      5.19828      4.67535         0.310347     -0.169086     -0.024860
      6.38180      9.93361      5.99080        -0.028718      0.014856     -0.032625
      6.97723     11.51728      5.46846        -0.031043     -0.082912     -0.049980
      7.96086     10.82808      2.54773         0.022578     -0.014814      0.004838
      8.12931      7.42969      5.37312        -0.009975     -0.005682      0.042806
      9.23866      7.51092      3.98792         0.019391      0.009607     -0.012686
      7.48648      7.55877      3.71566        -0.045322     -0.070811     -0.051889
      3.58960      9.21029      2.88275        -0.037109     -0.020916     -0.039364
      3.91721      8.73660      4.56561        -0.005229      0.002574      0.005050
      5.04809      8.27602      3.28105         0.013578      0.013110     -0.011916
      5.49824     11.65835      1.84004         0.096607     -0.057788      0.085130
      3.41377     11.62314      4.70733         0.068106      0.036005     -0.034989
     11.45693     11.12797      4.23555        -0.832131     -0.105757      0.167390
     11.07846     11.91150      6.54421         0.087172     -0.255637     -0.060864
     14.45232      8.77160      6.17905        -0.186571      0.262236     -0.535009
     13.61579      8.60069      3.93158        -0.345021     -0.103491     -0.307296
     10.51728      7.32867      6.95357         0.268776      0.272032      0.272659
     12.69515      7.72093      8.08118        -0.151314      0.192167     -0.182164
      9.69445      9.50177      8.63140        -0.135416     -0.071931     -0.089308
     11.10319      9.77424      9.44281         0.151946     -0.091204     -0.038746
     14.51313     11.30339      4.74935        -1.879221      0.698947      0.506070
     12.90282     11.78673      5.70481         2.741315     -1.909316     -2.744590
     19.16579     12.88494      8.14467         0.578394      0.162566      0.245906
     20.57982     12.66744      6.98974        -0.500273      0.043610      0.053657
     18.05457     12.48446      4.45970         0.052748      0.160893      0.128926
     16.91468     11.86956      8.80679        -0.017266     -0.295508     -0.611368
     16.59896     10.58496      7.46362        -0.982644      0.774670      0.855764
     16.05209     12.33787      7.25802        -0.489038     -0.097760      0.212307
     17.56344     16.55073      6.62269         0.121766     -0.205807      0.021543
     17.64810     15.66423      8.15928         0.029272     -0.044741     -0.046998
     16.62602     15.06551      6.83571         0.227899     -0.096609     -0.007982
     19.10608     15.07968      4.13825         0.010736      0.113588      0.000924
     20.46625     16.14890      7.32634         0.043610      0.116899      0.045679
     19.14823      8.35380      4.83705        -0.014750      0.006226      0.298139
     20.01308      8.02438      7.13189        -0.010250     -0.178300     -0.032321
     15.59624      5.80493      5.74706         0.157028      0.112850     -0.008000
     16.60377      7.31719      4.05970         0.014314     -0.059183      0.105319
     15.62252      8.35750      8.36894         0.062088     -0.055604     -0.097303
     16.18508      5.96658      8.35010         0.095639      0.096968      0.029708
     17.94680      8.69635      9.71066         0.182578      0.757267      0.298487
     18.60253      7.16859      9.69523         0.685707     -0.400455      0.187297
     18.62916      5.41922      4.01161        -0.164558     -0.004750      0.114589
     18.17570      4.42672      5.27934        -0.103781      0.142353     -0.088960
 -----------------------------------------------------------------------------------
    total drift:                               -0.001803      0.028691     -0.002728


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -380.7786525518 eV

  energy  without entropy=     -380.7903055886  energy(sigma->0) =     -380.78253690
 


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




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



volume of typ            1:     0.1 %

volume of typ            2:     0.6 %

volume of typ            3:     0.1 %

volume of typ            4:     0.1 %

volume of typ            5:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.672   1.498   0.013   2.184
    2        0.672   1.506   0.017   2.196
    3        0.672   1.505   0.017   2.194
    4        0.672   1.487   0.013   2.172
    5        0.667   1.494   0.017   2.177
    6        0.669   1.486   0.017   2.173
    7        0.669   0.965   0.335   1.969
    8        0.674   0.966   0.322   1.962
    9        0.683   0.969   0.277   1.929
   10        0.683   0.940   0.204   1.828
   11        0.676   0.973   0.236   1.884
   12        0.670   0.983   0.361   2.014
   13        0.669   0.930   0.299   1.898
   14        0.671   0.955   0.273   1.899
   15        0.678   0.981   0.241   1.900
   16        0.679   0.970   0.228   1.877
   17        1.244   2.948   0.010   4.202
   18        1.238   2.974   0.005   4.217
   19        1.242   2.951   0.010   4.203
   20        1.245   2.944   0.010   4.200
   21        1.240   2.970   0.010   4.220
   22        1.234   2.990   0.005   4.229
   23        1.241   2.953   0.010   4.205
   24        1.247   2.934   0.011   4.191
   25        0.974   2.213   0.006   3.193
   26        0.967   2.226   0.014   3.206
   27        1.000   2.035   0.012   3.047
   28        0.974   2.181   0.006   3.162
   29        0.963   2.259   0.015   3.236
   30        0.965   2.227   0.014   3.206
   31        0.159   0.002   0.000   0.161
   32        0.158   0.002   0.000   0.160
   33        0.148   0.006   0.000   0.154
   34        0.162   0.002   0.000   0.164
   35        0.161   0.002   0.000   0.163
   36        0.163   0.002   0.000   0.165
   37        0.162   0.002   0.000   0.164
   38        0.161   0.002   0.000   0.164
   39        0.161   0.002   0.000   0.163
   40        0.153   0.006   0.000   0.159
   41        0.155   0.006   0.000   0.161
   42        0.150   0.001   0.000   0.151
   43        0.150   0.001   0.000   0.150
   44        0.147   0.001   0.000   0.148
   45        0.152   0.001   0.000   0.152
   46        0.149   0.001   0.000   0.150
   47        0.149   0.001   0.000   0.150
   48        0.161   0.004   0.000   0.166
   49        0.161   0.004   0.000   0.165
   50        0.145   0.003   0.000   0.148
   51        0.126   0.002   0.000   0.128
   52        0.160   0.002   0.000   0.162
   53        0.156   0.002   0.000   0.158
   54        0.150   0.006   0.000   0.156
   55        0.158   0.002   0.000   0.160
   56        0.156   0.002   0.000   0.158
   57        0.163   0.002   0.000   0.165
   58        0.160   0.002   0.000   0.162
   59        0.161   0.002   0.000   0.163
   60        0.160   0.002   0.000   0.162
   61        0.154   0.006   0.000   0.161
   62        0.156   0.006   0.000   0.162
   63        0.150   0.001   0.000   0.150
   64        0.153   0.001   0.000   0.153
   65        0.150   0.001   0.000   0.151
   66        0.151   0.001   0.000   0.151
   67        0.151   0.001   0.000   0.152
   68        0.151   0.001   0.000   0.151
   69        0.166   0.004   0.000   0.170
   70        0.166   0.004   0.000   0.171
   71        0.160   0.004   0.000   0.164
   72        0.160   0.004   0.000   0.164
--------------------------------------------------
tot          33.07   55.52    3.01   91.60
 

 total amount of memory used by VASP MPI-rank0   563050. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       8018. 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):      677.912
                            User time (sec):      612.907
                          System time (sec):       65.005
                         Elapsed time (sec):      679.172
  
                   Maximum memory used (kb):     1292316.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       377605
                          Major page faults:            0
                 Voluntary context switches:        11869