iterations/neb0_image07_iter75_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  14:09:56
 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  0.217  0.526  0.330-  31 1.10  32 1.11   8 1.85   7 1.88
   2  0.269  0.396  0.280-  36 1.09  35 1.10  34 1.10   7 1.85
   3  0.139  0.455  0.230-  37 1.11  38 1.11  39 1.11   8 1.88
   4  0.636  0.646  0.484-  52 1.11  53 1.22  13 1.81  12 1.91
   5  0.540  0.582  0.473-  56 1.06  55 1.19  57 1.24  12 1.96
   6  0.593  0.776  0.484-  58 1.09  60 1.09  59 1.10  13 1.77
   7  0.270  0.489  0.287-  17 1.65  18 1.66   2 1.85   1 1.88
   8  0.170  0.535  0.249-  20 1.68  19 1.69   1 1.85   3 1.88
   9  0.362  0.539  0.366-  43 1.45  42 1.50  18 1.72  25 1.80
  10  0.455  0.475  0.374-  45 1.45  44 1.63  25 1.83  27 1.90
  11  0.377  0.421  0.491-  47 1.48  46 1.51  26 1.72  25 1.72
  12  0.602  0.575  0.433-  22 1.67  21 1.75   4 1.91   5 1.96
  13  0.638  0.729  0.436-  24 1.62  23 1.65   6 1.77   4 1.81
  14  0.634  0.419  0.432-  64 1.45  63 1.52  22 1.66  28 1.72
  15  0.571  0.322  0.364-  65 1.51  66 1.53  28 1.65  30 1.71
  16  0.564  0.370  0.558-  67 1.45  68 1.52  29 1.69  28 1.80
  17  0.284  0.524  0.192-  33 0.98   7 1.65
  18  0.309  0.507  0.361-   7 1.66   9 1.72
  19  0.195  0.560  0.153-  40 0.95   8 1.69
  20  0.134  0.597  0.274-  41 0.95   8 1.68
  21  0.604  0.581  0.317-  54 1.05  12 1.75
  22  0.620  0.498  0.456-  14 1.66  12 1.67
  23  0.637  0.713  0.329-  61 0.98  13 1.65
  24  0.686  0.761  0.456-  62 1.02  13 1.62
  25  0.398  0.475  0.412-  11 1.72   9 1.80  10 1.83
  26  0.347  0.462  0.573-  49 1.01  48 1.03  11 1.72
  27  0.493  0.552  0.378-  50 0.98  56 1.17  51 1.24  10 1.90
  28  0.588  0.370  0.448-  15 1.65  14 1.72  16 1.80
  29  0.599  0.386  0.643-  69 1.01  70 1.02  16 1.69
  30  0.604  0.259  0.325-  72 1.02  71 1.02  15 1.71
  31  0.205  0.498  0.388-   1 1.10
  32  0.224  0.577  0.353-   1 1.11
  33  0.258  0.543  0.160-  17 0.98
  34  0.264  0.374  0.346-   2 1.10
  35  0.301  0.378  0.253-   2 1.10
  36  0.242  0.379  0.236-   2 1.09
  37  0.112  0.461  0.180-   3 1.11
  38  0.123  0.437  0.293-   3 1.11
  39  0.161  0.416  0.207-   3 1.11
  40  0.177  0.584  0.111-  19 0.95
  41  0.107  0.585  0.301-  20 0.95
  42  0.375  0.558  0.273-   9 1.50
  43  0.361  0.597  0.424-   9 1.45
  44  0.478  0.413  0.426-  10 1.63
  45  0.456  0.473  0.277-  10 1.45
  46  0.346  0.373  0.444-  11 1.51
  47  0.417  0.388  0.525-  11 1.48
  48  0.315  0.475  0.560-  26 1.03
  49  0.366  0.489  0.617-  26 1.01
  50  0.508  0.571  0.326-  27 0.98
  51  0.494  0.574  0.455-  27 1.24
  52  0.635  0.640  0.558-   4 1.11
  53  0.667  0.611  0.462-   4 1.22
  54  0.617  0.629  0.303-  21 1.05
  55  0.536  0.563  0.547-   5 1.19
  56  0.520  0.549  0.434-   5 1.06  27 1.17
  57  0.528  0.642  0.468-   5 1.24
  58  0.593  0.826  0.454-   6 1.09
  59  0.596  0.781  0.557-   6 1.10
  60  0.563  0.751  0.468-   6 1.09
  61  0.645  0.753  0.294-  23 0.98
  62  0.689  0.801  0.498-  24 1.02
  63  0.646  0.419  0.334-  14 1.52
  64  0.673  0.402  0.485-  14 1.45
  65  0.528  0.291  0.395-  15 1.51
  66  0.561  0.365  0.282-  15 1.53
  67  0.527  0.416  0.560-  16 1.45
  68  0.547  0.298  0.568-  16 1.52
  69  0.606  0.435  0.658-  29 1.01
  70  0.626  0.357  0.655-  29 1.02
  71  0.629  0.270  0.281-  30 1.02
  72  0.614  0.222  0.366-  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)
     0.216514210  0.526185000  0.329638090
     0.268844650  0.396146800  0.279774730
     0.138540100  0.455331220  0.230247140
     0.636317210  0.646462650  0.484160190
     0.540042940  0.582347300  0.472622790
     0.593388670  0.776333340  0.484031410
     0.269830460  0.488534310  0.287189080
     0.170310090  0.535208940  0.248680450
     0.362412600  0.539426040  0.366314950
     0.455448290  0.475472860  0.373802520
     0.376536230  0.421266610  0.491270260
     0.602095290  0.575244650  0.433449460
     0.637601700  0.729479980  0.436490750
     0.633679750  0.419254440  0.432480710
     0.570876270  0.322395040  0.364400620
     0.563557050  0.369692540  0.557843240
     0.283844590  0.524026070  0.191581810
     0.309411210  0.506589230  0.360629760
     0.194589150  0.560333400  0.152954640
     0.134450630  0.596659510  0.273899720
     0.603774500  0.581274660  0.317420760
     0.620076070  0.497933650  0.455843100
     0.637392470  0.712775210  0.328824890
     0.686186530  0.761342540  0.456128450
     0.397520390  0.474933580  0.411868090
     0.347334410  0.462284870  0.573377950
     0.492976690  0.551891400  0.377923960
     0.587525820  0.369863200  0.448075530
     0.598675710  0.386466940  0.643098380
     0.604188790  0.259363130  0.325178280
     0.204965930  0.497589850  0.388207330
     0.224404470  0.577264240  0.353414610
     0.258016720  0.542751980  0.159680140
     0.263974060  0.373895910  0.346052340
     0.300767470  0.377884850  0.253421070
     0.242432640  0.379121030  0.235772690
     0.111836970  0.460979070  0.179885430
     0.123112220  0.436996510  0.292838470
     0.161495240  0.415643610  0.206585220
     0.176901850  0.583541390  0.110842270
     0.106686030  0.584884380  0.300556540
     0.375250730  0.558082730  0.273113340
     0.360707690  0.597082010  0.424474600
     0.477943710  0.412585450  0.425878410
     0.455747700  0.473017650  0.277400690
     0.345555920  0.373136090  0.444488130
     0.417367020  0.388100540  0.524677870
     0.314815780  0.474922510  0.560092600
     0.365961230  0.489231940  0.616903640
     0.507581430  0.571218780  0.325665810
     0.494391470  0.574429310  0.454784270
     0.635220130  0.640245810  0.557963700
     0.667333940  0.610960940  0.461561670
     0.616625710  0.628920930  0.302563230
     0.536435990  0.563127930  0.547134950
     0.520322550  0.549498570  0.433816460
     0.528434730  0.641842770  0.467857930
     0.593492830  0.825549600  0.453527570
     0.595511150  0.781213690  0.556787910
     0.562539510  0.750541380  0.467819030
     0.644643270  0.752630910  0.294158280
     0.688623750  0.801072390  0.498123580
     0.645922480  0.418671670  0.334446280
     0.672625190  0.402366390  0.485366320
     0.527858660  0.290987840  0.394970610
     0.560675580  0.364814860  0.281953550
     0.526627890  0.416492460  0.559826180
     0.547079810  0.298374950  0.567511570
     0.605525030  0.434730590  0.658084820
     0.625579540  0.356509850  0.655280900
     0.628928740  0.270116090  0.280674250
     0.613812590  0.221754450  0.366442230

  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) 
   0.21651421  0.52618500  0.32963809
   0.26884465  0.39614680  0.27977473
   0.13854010  0.45533122  0.23024714
   0.63631721  0.64646265  0.48416019
   0.54004294  0.58234730  0.47262279
   0.59338867  0.77633334  0.48403141
   0.26983046  0.48853431  0.28718908
   0.17031009  0.53520894  0.24868045
   0.36241260  0.53942604  0.36631495
   0.45544829  0.47547286  0.37380252
   0.37653623  0.42126661  0.49127026
   0.60209529  0.57524465  0.43344946
   0.63760170  0.72947998  0.43649075
   0.63367975  0.41925444  0.43248071
   0.57087627  0.32239504  0.36440062
   0.56355705  0.36969254  0.55784324
   0.28384459  0.52402607  0.19158181
   0.30941121  0.50658923  0.36062976
   0.19458915  0.56033340  0.15295464
   0.13445063  0.59665951  0.27389972
   0.60377450  0.58127466  0.31742076
   0.62007607  0.49793365  0.45584310
   0.63739247  0.71277521  0.32882489
   0.68618653  0.76134254  0.45612845
   0.39752039  0.47493358  0.41186809
   0.34733441  0.46228487  0.57337795
   0.49297669  0.55189140  0.37792396
   0.58752582  0.36986320  0.44807553
   0.59867571  0.38646694  0.64309838
   0.60418879  0.25936313  0.32517828
   0.20496593  0.49758985  0.38820733
   0.22440447  0.57726424  0.35341461
   0.25801672  0.54275198  0.15968014
   0.26397406  0.37389591  0.34605234
   0.30076747  0.37788485  0.25342107
   0.24243264  0.37912103  0.23577269
   0.11183697  0.46097907  0.17988543
   0.12311222  0.43699651  0.29283847
   0.16149524  0.41564361  0.20658522
   0.17690185  0.58354139  0.11084227
   0.10668603  0.58488438  0.30055654
   0.37525073  0.55808273  0.27311334
   0.36070769  0.59708201  0.42447460
   0.47794371  0.41258545  0.42587841
   0.45574770  0.47301765  0.27740069
   0.34555592  0.37313609  0.44448813
   0.41736702  0.38810054  0.52467787
   0.31481578  0.47492251  0.56009260
   0.36596123  0.48923194  0.61690364
   0.50758143  0.57121878  0.32566581
   0.49439147  0.57442931  0.45478427
   0.63522013  0.64024581  0.55796370
   0.66733394  0.61096094  0.46156167
   0.61662571  0.62892093  0.30256323
   0.53643599  0.56312793  0.54713495
   0.52032255  0.54949857  0.43381646
   0.52843473  0.64184277  0.46785793
   0.59349283  0.82554960  0.45352757
   0.59551115  0.78121369  0.55678791
   0.56253951  0.75054138  0.46781903
   0.64464327  0.75263091  0.29415828
   0.68862375  0.80107239  0.49812358
   0.64592248  0.41867167  0.33444628
   0.67262519  0.40236639  0.48536632
   0.52785866  0.29098784  0.39497061
   0.56067558  0.36481486  0.28195355
   0.52662789  0.41649246  0.55982618
   0.54707981  0.29837495  0.56751157
   0.60552503  0.43473059  0.65808482
   0.62557954  0.35650985  0.65528090
   0.62892874  0.27011609  0.28067425
   0.61381259  0.22175445  0.36644223
 
 position of ions in cartesian coordinates  (Angst):
   6.49542630 10.52370000  4.94457135
   8.06533950  7.92293600  4.19662095
   4.15620300  9.10662440  3.45370710
  19.08951630 12.92925300  7.26240285
  16.20128820 11.64694600  7.08934185
  17.80166010 15.52666680  7.26047115
   8.09491380  9.77068620  4.30783620
   5.10930270 10.70417880  3.73020675
  10.87237800 10.78852080  5.49472425
  13.66344870  9.50945720  5.60703780
  11.29608690  8.42533220  7.36905390
  18.06285870 11.50489300  6.50174190
  19.12805100 14.58959960  6.54736125
  19.01039250  8.38508880  6.48721065
  17.12628810  6.44790080  5.46600930
  16.90671150  7.39385080  8.36764860
   8.51533770 10.48052140  2.87372715
   9.28233630 10.13178460  5.40944640
   5.83767450 11.20666800  2.29431960
   4.03351890 11.93319020  4.10849580
  18.11323500 11.62549320  4.76131140
  18.60228210  9.95867300  6.83764650
  19.12177410 14.25550420  4.93237335
  20.58559590 15.22685080  6.84192675
  11.92561170  9.49867160  6.17802135
  10.42003230  9.24569740  8.60066925
  14.78930070 11.03782800  5.66885940
  17.62577460  7.39726400  6.72113295
  17.96027130  7.72933880  9.64647570
  18.12566370  5.18726260  4.87767420
   6.14897790  9.95179700  5.82310995
   6.73213410 11.54528480  5.30121915
   7.74050160 10.85503960  2.39520210
   7.91922180  7.47791820  5.19078510
   9.02302410  7.55769700  3.80131605
   7.27297920  7.58242060  3.53659035
   3.35510910  9.21958140  2.69828145
   3.69336660  8.73993020  4.39257705
   4.84485720  8.31287220  3.09877830
   5.30705550 11.67082780  1.66263405
   3.20058090 11.69768760  4.50834810
  11.25752190 11.16165460  4.09670010
  10.82123070 11.94164020  6.36711900
  14.33831130  8.25170900  6.38817615
  13.67243100  9.46035300  4.16101035
  10.36667760  7.46272180  6.66732195
  12.52101060  7.76201080  7.87016805
   9.44447340  9.49845020  8.40138900
  10.97883690  9.78463880  9.25355460
  15.22744290 11.42437560  4.88498715
  14.83174410 11.48858620  6.82176405
  19.05660390 12.80491620  8.36945550
  20.02001820 12.21921880  6.92342505
  18.49877130 12.57841860  4.53844845
  16.09307970 11.26255860  8.20702425
  15.60967650 10.98997140  6.50724690
  15.85304190 12.83685540  7.01786895
  17.80478490 16.51099200  6.80291355
  17.86533450 15.62427380  8.35181865
  16.87618530 15.01082760  7.01728545
  19.33929810 15.05261820  4.41237420
  20.65871250 16.02144780  7.47185370
  19.37767440  8.37343340  5.01669420
  20.17875570  8.04732780  7.28049480
  15.83575980  5.81975680  5.92455915
  16.82026740  7.29629720  4.22930325
  15.79883670  8.32984920  8.39739270
  16.41239430  5.96749900  8.51267355
  18.16575090  8.69461180  9.87127230
  18.76738620  7.13019700  9.82921350
  18.86786220  5.40232180  4.21011375
  18.41437770  4.43508900  5.49663345
 


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


 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   563039. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       8007. 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         2404
 Maximum index for augmentation-charges         1421 (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) : 0.1444776E+04  (-0.4426134E+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  =     15153.11914486
  -Hartree energ DENC   =    -20674.67672523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.71636626
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =        -0.04517002
  eigenvalues    EBANDS =     -1104.18735456
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1444.77621347 eV

  energy without entropy =     1444.82138350  energy(sigma->0) =     1444.79127015


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




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



 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.1209176E+04  (-0.1135734E+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  =     15153.11914486
  -Hartree energ DENC   =    -20674.67672523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.71636626
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.01138489
  eigenvalues    EBANDS =     -2313.42029499
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       235.59982796 eV

  energy without entropy =      235.58844307  energy(sigma->0) =      235.59603300


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




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



 eigenvalue-minimisations  :   345
 total energy-change (2. order) :-0.5835201E+03  (-0.5785276E+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  =     15153.11914486
  -Hartree energ DENC   =    -20674.67672523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.71636626
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2896.94060015
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.92026627 eV

  energy without entropy =     -347.93186209  energy(sigma->0) =     -347.92413154


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) :-0.7629221E+02  (-0.7585670E+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  =     15153.11914486
  -Hartree energ DENC   =    -20674.67672523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.71636626
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2973.23280593
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -424.21247206 eV

  energy without entropy =     -424.22406787  energy(sigma->0) =     -424.21633733


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) :-0.1933666E+01  (-0.1929522E+01)
 number of electron     184.0000055 magnetization 
 augmentation part        8.2321910 magnetization 

 Broyden mixing:
  rms(total) = 0.42468E+01    rms(broyden)= 0.42444E+01
  rms(prec ) = 0.44095E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -20674.67672523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.71636626
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2975.16647166
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -426.14613778 eV

  energy without entropy =     -426.15773359  energy(sigma->0) =     -426.15000305


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




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



 eigenvalue-minimisations  :   300
 total energy-change (2. order) : 0.4615286E+02  (-0.1501648E+02)
 number of electron     184.0000047 magnetization 
 augmentation part        6.2930710 magnetization 

 Broyden mixing:
  rms(total) = 0.20633E+01    rms(broyden)= 0.20625E+01
  rms(prec ) = 0.21007E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1340
  1.1340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21105.48904471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       449.63148567
  PAW double counting   =     10057.38922139    -9911.81871594
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2518.07866552
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -379.99327285 eV

  energy without entropy =     -380.00486866  energy(sigma->0) =     -379.99713812


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) : 0.3260154E+01  (-0.1258695E+01)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0274454 magnetization 

 Broyden mixing:
  rms(total) = 0.10433E+01    rms(broyden)= 0.10431E+01
  rms(prec ) = 0.10684E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2795
  1.2795  1.2795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21241.18323468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       457.21357314
  PAW double counting   =     14784.68335931   -14639.74802413
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2386.07123917
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -376.73311927 eV

  energy without entropy =     -376.74471508  energy(sigma->0) =     -376.73698454


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




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



 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.1434684E+01  (-0.2009569E+00)
 number of electron     184.0000050 magnetization 
 augmentation part        6.1134316 magnetization 

 Broyden mixing:
  rms(total) = 0.42409E+00    rms(broyden)= 0.42404E+00
  rms(prec ) = 0.44286E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4810
  2.2854  1.0788  1.0788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21315.34613498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       461.12157548
  PAW double counting   =     17012.58600835   -16867.86736584
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2314.16496435
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -375.29843509 eV

  energy without entropy =     -375.31003090  energy(sigma->0) =     -375.30230036


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) : 0.5668128E+00  (-0.5974442E-01)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0800073 magnetization 

 Broyden mixing:
  rms(total) = 0.91200E-01    rms(broyden)= 0.91139E-01
  rms(prec ) = 0.11188E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4208
  2.2756  1.0438  1.0438  1.3201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21400.36108083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       465.23736358
  PAW double counting   =     18681.14328285   -18536.70280892
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2232.42082519
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.73162225 eV

  energy without entropy =     -374.74321806  energy(sigma->0) =     -374.73548752


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




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



 eigenvalue-minimisations  :   345
 total energy-change (2. order) : 0.5792440E-01  (-0.1002187E-01)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0705746 magnetization 

 Broyden mixing:
  rms(total) = 0.65274E-01    rms(broyden)= 0.65255E-01
  rms(prec ) = 0.82376E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4227
  2.1440  1.1356  1.1356  0.9313  1.7669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21423.49941536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       465.74946138
  PAW double counting   =     18732.55093491   -18588.04663512
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2209.80048992
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.67369785 eV

  energy without entropy =     -374.68529366  energy(sigma->0) =     -374.67756312


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




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



 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.3580506E-01  (-0.2412624E-02)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0745837 magnetization 

 Broyden mixing:
  rms(total) = 0.32861E-01    rms(broyden)= 0.32854E-01
  rms(prec ) = 0.49988E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4876
  2.3884  2.3884  1.0191  1.0191  1.0552  1.0552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21444.73183729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.06409322
  PAW double counting   =     18723.12270055   -18578.53604968
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2188.92924584
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.63789278 eV

  energy without entropy =     -374.64948860  energy(sigma->0) =     -374.64175806


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) : 0.1899384E-01  (-0.1503880E-02)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0697803 magnetization 

 Broyden mixing:
  rms(total) = 0.20695E-01    rms(broyden)= 0.20691E-01
  rms(prec ) = 0.33533E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5812
  3.1176  2.5065  0.9613  1.1585  1.1585  1.0830  1.0830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21466.63904227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.44823256
  PAW double counting   =     18729.29464617   -18584.66926207
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2167.42591959
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.61889895 eV

  energy without entropy =     -374.63049476  energy(sigma->0) =     -374.62276422


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.3379489E-03  (-0.2078203E-02)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0655242 magnetization 

 Broyden mixing:
  rms(total) = 0.14391E-01    rms(broyden)= 0.14383E-01
  rms(prec ) = 0.21366E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5406
  3.2686  2.4945  1.3035  1.3035  1.0326  1.0326  0.9449  0.9449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21486.85085996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.69190574
  PAW double counting   =     18704.03003515   -18559.37375773
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2147.48900636
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.61923690 eV

  energy without entropy =     -374.63083271  energy(sigma->0) =     -374.62310217


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.1229939E-01  (-0.7802908E-03)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0655724 magnetization 

 Broyden mixing:
  rms(total) = 0.12144E-01    rms(broyden)= 0.12134E-01
  rms(prec ) = 0.16484E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5779
  3.6095  2.4687  1.6147  1.1373  1.1373  1.1479  1.1479  0.9407  0.9974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21495.43342081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.74012030
  PAW double counting   =     18690.88184429   -18546.22172535
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2138.97080097
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.63153628 eV

  energy without entropy =     -374.64313210  energy(sigma->0) =     -374.63540155


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) :-0.1009098E-01  (-0.2758113E-03)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0651433 magnetization 

 Broyden mixing:
  rms(total) = 0.55809E-02    rms(broyden)= 0.55772E-02
  rms(prec ) = 0.90468E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7669
  5.4008  2.5985  2.3648  1.0698  1.0698  1.0846  1.0846  1.0195  1.0195  0.9575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21503.05789607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.79379137
  PAW double counting   =     18686.02323264   -18541.36129720
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2131.41190427
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.64162727 eV

  energy without entropy =     -374.65322308  energy(sigma->0) =     -374.64549254


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) :-0.8514412E-02  (-0.1688609E-03)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0653700 magnetization 

 Broyden mixing:
  rms(total) = 0.53993E-02    rms(broyden)= 0.53977E-02
  rms(prec ) = 0.67621E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7887
  5.7620  2.7716  2.3996  1.1696  1.1696  1.1977  1.1977  1.0944  1.0944  0.9694
  0.8495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21509.55778346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.81684575
  PAW double counting   =     18678.09389905   -18533.42759166
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2124.94795763
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.65014168 eV

  energy without entropy =     -374.66173749  energy(sigma->0) =     -374.65400695


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) :-0.8958141E-02  (-0.1610366E-03)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0654773 magnetization 

 Broyden mixing:
  rms(total) = 0.48292E-02    rms(broyden)= 0.48257E-02
  rms(prec ) = 0.56080E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7370
  6.0380  2.9133  2.4102  1.1744  1.1744  1.1207  1.1207  1.1912  1.1912  1.0433
  0.7336  0.7336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21511.33999517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.81326043
  PAW double counting   =     18681.76869204   -18537.10327542
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2123.17022796
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.65909982 eV

  energy without entropy =     -374.67069563  energy(sigma->0) =     -374.66296509


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) :-0.5095891E-02  (-0.2540638E-04)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0648121 magnetization 

 Broyden mixing:
  rms(total) = 0.41700E-02    rms(broyden)= 0.41694E-02
  rms(prec ) = 0.47080E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8478
  6.6845  3.4281  2.4280  2.2785  1.0215  1.0215  1.1922  1.1922  1.0338  1.0338
  0.9076  0.8997  0.8997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21512.08615018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.81007155
  PAW double counting   =     18686.44713598   -18541.78303220
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2122.42466713
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.66419571 eV

  energy without entropy =     -374.67579152  energy(sigma->0) =     -374.66806098


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) :-0.6067383E-02  (-0.5613124E-04)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0647696 magnetization 

 Broyden mixing:
  rms(total) = 0.15110E-02    rms(broyden)= 0.15100E-02
  rms(prec ) = 0.18786E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8716
  7.3611  3.7969  2.4108  2.4108  1.0544  1.0544  1.0606  1.0606  1.1545  1.1545
  0.9728  0.9728  0.8691  0.8691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21512.96416960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.80212942
  PAW double counting   =     18692.46822835   -18547.80319988
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2121.54569766
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.67026310 eV

  energy without entropy =     -374.68185891  energy(sigma->0) =     -374.67412837


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




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



 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.1772548E-02  (-0.1191943E-04)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0649303 magnetization 

 Broyden mixing:
  rms(total) = 0.10831E-02    rms(broyden)= 0.10818E-02
  rms(prec ) = 0.13389E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8777
  7.7793  4.0529  2.4379  2.4379  1.0428  1.0428  1.2419  1.2419  1.0816  1.0816
  1.0230  1.0230  0.9073  0.8857  0.8857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21513.11207465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.79703494
  PAW double counting   =     18692.28149507   -18547.61587386
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2121.39506340
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.67203564 eV

  energy without entropy =     -374.68363145  energy(sigma->0) =     -374.67590091


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




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



 eigenvalue-minimisations  :   273
 total energy-change (2. order) :-0.1092942E-02  (-0.3370019E-05)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0649364 magnetization 

 Broyden mixing:
  rms(total) = 0.64431E-03    rms(broyden)= 0.64415E-03
  rms(prec ) = 0.84646E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9112
  7.9953  4.5194  2.5757  2.5757  1.6560  1.0459  1.0459  1.0734  1.0734  1.0920
  1.0920  1.1125  1.1125  0.8978  0.8556  0.8556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21513.17293315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.79445629
  PAW double counting   =     18691.65439883   -18546.98856073
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2121.33293608
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.67312859 eV

  energy without entropy =     -374.68472440  energy(sigma->0) =     -374.67699386


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




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



 eigenvalue-minimisations  :   273
 total energy-change (2. order) :-0.8855889E-03  (-0.4194450E-05)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0648889 magnetization 

 Broyden mixing:
  rms(total) = 0.37152E-03    rms(broyden)= 0.37131E-03
  rms(prec ) = 0.49771E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9652
  8.1338  5.3205  2.8558  2.5957  2.0525  1.0452  1.0452  1.0851  1.0851  1.2394
  1.2394  1.0084  1.0084  1.0009  1.0009  0.8461  0.8461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21513.23445183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.79400186
  PAW double counting   =     18691.24861916   -18546.58269839
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2121.27193125
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.67401417 eV

  energy without entropy =     -374.68560998  energy(sigma->0) =     -374.67787944


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




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



 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.4062460E-03  (-0.1448167E-05)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0648497 magnetization 

 Broyden mixing:
  rms(total) = 0.22208E-03    rms(broyden)= 0.22202E-03
  rms(prec ) = 0.29973E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9957
  8.3647  5.5247  3.2519  2.5551  2.2955  1.0488  1.0488  1.5111  1.1015  1.1015
  1.2173  1.2173  0.9972  0.9972  0.9305  0.9305  0.9140  0.9140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21513.28609358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.79426869
  PAW double counting   =     18690.79190951   -18546.12619962
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2121.22075168
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.67442042 eV

  energy without entropy =     -374.68601623  energy(sigma->0) =     -374.67828569


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




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



 eigenvalue-minimisations  :   219
 total energy-change (2. order) :-0.1916646E-03  (-0.6481655E-06)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0648732 magnetization 

 Broyden mixing:
  rms(total) = 0.15107E-03    rms(broyden)= 0.15102E-03
  rms(prec ) = 0.18995E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0385
  8.4507  5.9858  3.5205  2.5278  2.5278  2.1101  1.0474  1.0474  1.0924  1.0924
  1.2499  1.2135  1.2135  1.0187  1.0187  0.9378  0.9378  0.8699  0.8699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21513.32386892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.79426793
  PAW double counting   =     18690.25047217   -18545.58477261
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2121.18315692
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.67461208 eV

  energy without entropy =     -374.68620790  energy(sigma->0) =     -374.67847736


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




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



 eigenvalue-minimisations  :   219
 total energy-change (2. order) :-0.7920211E-04  (-0.3102522E-06)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0648876 magnetization 

 Broyden mixing:
  rms(total) = 0.94752E-04    rms(broyden)= 0.94725E-04
  rms(prec ) = 0.11457E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0700
  8.6208  6.3137  4.0512  2.6049  2.6049  2.2602  1.0486  1.0486  1.4707  1.2760
  1.2760  1.0969  1.0969  1.0054  1.0054  1.0294  0.9142  0.9142  0.8814  0.8814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21513.34140095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.79411660
  PAW double counting   =     18690.32008159   -18545.65438406
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2121.16555073
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.67469129 eV

  energy without entropy =     -374.68628710  energy(sigma->0) =     -374.67855656


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




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



 eigenvalue-minimisations  :   219
 total energy-change (2. order) :-0.2974596E-04  (-0.1537738E-06)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0648714 magnetization 

 Broyden mixing:
  rms(total) = 0.54638E-04    rms(broyden)= 0.54601E-04
  rms(prec ) = 0.66936E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0744
  8.7085  6.5382  4.2983  2.7962  2.5333  2.0730  1.0482  1.0482  1.5279  1.5279
  1.0964  1.0964  1.2884  1.2884  1.0152  1.0152  0.9915  0.9915  0.9178  0.8808
  0.8808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21513.35520162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.79433200
  PAW double counting   =     18690.42580121   -18545.76010979
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2121.15198909
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.67472103 eV

  energy without entropy =     -374.68631684  energy(sigma->0) =     -374.67858630


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




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



 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1255231E-04  (-0.6584027E-07)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0648640 magnetization 

 Broyden mixing:
  rms(total) = 0.45551E-04    rms(broyden)= 0.45536E-04
  rms(prec ) = 0.52934E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1100
  8.7421  6.9946  4.7021  2.9722  2.5296  2.0561  1.9543  1.9543  1.0485  1.0485
  1.2895  1.2895  1.0993  1.0993  0.9992  0.9992  1.0364  1.0364  0.8742  0.8742
  0.9109  0.9109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21513.35678270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.79429562
  PAW double counting   =     18690.45165006   -18545.78595883
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2121.15038400
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.67473359 eV

  energy without entropy =     -374.68632940  energy(sigma->0) =     -374.67859886


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




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



 eigenvalue-minimisations  :   219
 total energy-change (2. order) :-0.9797930E-05  (-0.4341892E-07)
 number of electron     184.0000049 magnetization 
 augmentation part        6.0648640 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15153.11914486
  -Hartree energ DENC   =    -21513.35836736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.79423568
  PAW double counting   =     18690.45848701   -18545.79276554
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -2121.14877943
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -374.67474338 eV

  energy without entropy =     -374.68633919  energy(sigma->0) =     -374.67860865


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




 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 -57.5936       2 -57.3348       3 -57.9352       4 -57.6374       5 -57.1920
       6 -58.1109       7 -92.9300       8 -93.5206       9 -93.2025      10 -93.0474
      11 -92.6141      12 -93.4271      13 -93.3340      14 -93.2458      15 -92.5359
      16 -93.0635      17 -79.3101      18 -79.3556      19 -80.3664      20 -80.1857
      21 -79.1512      22 -79.7595      23 -80.7903      24 -80.3574      25 -71.9038
      26 -72.2215      27 -71.7351      28 -72.0969      29 -72.7359      30 -72.2318
      31 -41.7162      32 -41.6032      33 -43.3049      34 -41.1881      35 -41.1427
      36 -41.3385      37 -41.6525      38 -41.6777      39 -41.6132      40 -45.0009
      41 -44.8301      42 -39.8284      43 -40.1798      44 -39.6479      45 -39.6848
      46 -39.5455      47 -39.8124      48 -42.9036      49 -43.0625      50 -43.4043
      51 -43.2136      52 -41.5545      53 -41.1717      54 -42.5554      55 -40.6506
      56 -43.8041      57 -40.7874      58 -42.1934      59 -42.1434      60 -42.1300
      61 -45.0102      62 -44.3275      63 -39.7715      64 -40.3752      65 -39.3817
      66 -39.2883      67 -40.2808      68 -39.7495      69 -43.4349      70 -43.3917
      71 -42.9185      72 -43.0006
 
 
 
 E-fermi :  -2.9762     XC(G=0):  -1.0247     alpha+bet : -0.5867


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3883      2.00000
      2     -25.0110      2.00000
      3     -24.5247      2.00000
      4     -24.4660      2.00000
      5     -23.8495      2.00000
      6     -23.7952      2.00000
      7     -23.1468      2.00000
      8     -22.9611      2.00000
      9     -21.4085      2.00000
     10     -20.9662      2.00000
     11     -20.5038      2.00000
     12     -20.3409      2.00000
     13     -19.8907      2.00000
     14     -19.2941      2.00000
     15     -17.6398      2.00000
     16     -17.1836      2.00000
     17     -16.6450      2.00000
     18     -16.5766      2.00000
     19     -16.2807      2.00000
     20     -16.1891      2.00000
     21     -13.7807      2.00000
     22     -13.5623      2.00000
     23     -13.3715      2.00000
     24     -13.0323      2.00000
     25     -13.0188      2.00000
     26     -12.6071      2.00000
     27     -12.5445      2.00000
     28     -12.4972      2.00000
     29     -12.3407      2.00000
     30     -11.9724      2.00000
     31     -11.8969      2.00000
     32     -11.8307      2.00000
     33     -11.7440      2.00000
     34     -11.4088      2.00000
     35     -11.3803      2.00000
     36     -11.1770      2.00000
     37     -10.7272      2.00000
     38     -10.3825      2.00000
     39     -10.3586      2.00000
     40     -10.2650      2.00000
     41     -10.1630      2.00000
     42     -10.0984      2.00000
     43      -9.8396      2.00000
     44      -9.8121      2.00000
     45      -9.6813      2.00000
     46      -9.6020      2.00000
     47      -9.5239      2.00000
     48      -9.4662      2.00000
     49      -9.4036      2.00000
     50      -9.3887      2.00000
     51      -9.3363      2.00000
     52      -9.0993      2.00000
     53      -9.0757      2.00000
     54      -9.0054      2.00000
     55      -8.9550      2.00000
     56      -8.8952      2.00000
     57      -8.8044      2.00000
     58      -8.6384      2.00000
     59      -8.5353      2.00000
     60      -8.3438      2.00000
     61      -8.3154      2.00000
     62      -8.2824      2.00000
     63      -8.1638      2.00000
     64      -8.0573      2.00000
     65      -8.0437      2.00000
     66      -8.0024      2.00000
     67      -7.8440      2.00000
     68      -7.7945      2.00000
     69      -7.7153      2.00000
     70      -7.5803      2.00000
     71      -7.3958      2.00000
     72      -7.3340      2.00000
     73      -7.2539      2.00000
     74      -7.1832      2.00000
     75      -7.0428      2.00000
     76      -6.9934      2.00000
     77      -6.9641      2.00000
     78      -6.8040      2.00000
     79      -6.7469      2.00000
     80      -6.6672      2.00000
     81      -6.6516      2.00000
     82      -6.4676      2.00000
     83      -6.4186      2.00000
     84      -6.3692      2.00000
     85      -6.1771      2.00000
     86      -5.8591      2.00000
     87      -5.8315      2.00000
     88      -5.7941      2.00000
     89      -5.4952      2.00000
     90      -5.3710      2.00000
     91      -5.1828      2.00000
     92      -3.1446      2.00000
     93      -0.9960     -0.00000
     94      -0.7087     -0.00000
     95      -0.5942     -0.00000
     96      -0.3768     -0.00000
     97      -0.2506     -0.00000
     98      -0.2064     -0.00000
     99      -0.1120     -0.00000
    100       0.0120     -0.00000
    101       0.0892     -0.00000
    102       0.1884     -0.00000
    103       0.2136     -0.00000
    104       0.2294     -0.00000
    105       0.3190     -0.00000
    106       0.3903     -0.00000
    107       0.4150     -0.00000
    108       0.4742     -0.00000
    109       0.5050     -0.00000
    110       0.5243     -0.00000
    111       0.6072     -0.00000
    112       0.6462     -0.00000
    113       0.6635     -0.00000
    114       0.6693     -0.00000
    115       0.6855     -0.00000
    116       0.7136     -0.00000
    117       0.7477     -0.00000
    118       0.7748     -0.00000
    119       0.8073     -0.00000
    120       0.8375     -0.00000
    121       0.8822     -0.00000
    122       0.9144     -0.00000
    123       0.9421     -0.00000
    124       0.9507     -0.00000
    125       1.0226     -0.00000
    126       1.0530     -0.00000
    127       1.0719     -0.00000
    128       1.0954     -0.00000
    129       1.1061     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.181  13.538   0.001   0.003  -0.001  -0.004  -0.009   0.004
 13.538  18.001   0.002   0.004  -0.002  -0.005  -0.013   0.005
  0.001   0.002  -4.317   0.001  -0.003   8.447  -0.003   0.005
  0.003   0.004   0.001  -4.314   0.001  -0.003   8.442  -0.001
 -0.001  -0.002  -0.003   0.001  -4.310   0.005  -0.001   8.435
 -0.004  -0.005   8.447  -0.003   0.005 -18.664   0.005  -0.009
 -0.009  -0.013  -0.003   8.442  -0.001   0.005 -18.655   0.003
  0.004   0.005   0.005  -0.001   8.435  -0.009   0.003 -18.641
 total augmentation occupancy for first ion, spin component:           1
  7.279  -3.088   0.095   0.187  -0.043   0.014   0.029  -0.007
 -3.088   1.338  -0.074  -0.148   0.043  -0.008  -0.016   0.004
  0.095  -0.074   1.590  -0.002  -0.007   0.138  -0.003   0.005
  0.187  -0.148  -0.002   1.588   0.002  -0.003   0.132  -0.002
 -0.043   0.043  -0.007   0.002   1.610   0.005  -0.002   0.125
  0.014  -0.008   0.138  -0.003   0.005   0.012  -0.001   0.001
  0.029  -0.016  -0.003   0.132  -0.002  -0.001   0.011  -0.000
 -0.007   0.004   0.005  -0.002   0.125   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    4917.18498  4461.89446  5774.02727   732.74419  -400.37646  1303.02615
  Hartree  6857.99499  6622.17581  8033.18989   620.94702  -344.04400  1205.27195
  E(xc)    -722.62411  -723.22928  -723.02228     0.47022    -0.37819     0.23164
  Local  -13760.98333-13074.81833-15779.37381 -1346.39820   719.99824 -2502.36035
  n-local   -61.94196   -58.74322   -59.12105    -2.22693     1.55775    -1.50450
  augment    10.43470     9.50059     9.89145    -0.23516     1.27357    -0.23679
  Kinetic  2745.59935  2734.03526  2728.05243     0.20069    30.30733     9.60160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -1.5726358    -16.4219643     -3.5933665      5.5018215      8.3382340     14.0296992
  in kB       -0.2799602     -2.9234332     -0.6396900      0.9794326      1.4843699      2.4975629
  external PRESSURE =      -1.2810278 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
 -----------------------------------------------------------------------------------------------
   0.102E+03 -.316E+02 -.107E+03   -.101E+03 0.303E+02 0.104E+03   -.141E+01 0.144E+01 0.308E+01   -.772E-05 -.236E-04 0.603E-04
   0.588E+02 0.185E+03 0.308E+02   -.583E+02 -.182E+03 -.305E+02   -.382E+00 -.288E+01 -.168E+00   0.131E-04 -.378E-04 0.138E-04
   0.157E+03 0.111E+03 0.251E+02   -.156E+03 -.109E+03 -.248E+02   -.153E+01 -.282E+01 -.181E+00   -.134E-04 -.188E-04 0.112E-04
   -.117E+03 -.345E+02 -.120E+03   0.115E+03 0.371E+02 0.119E+03   0.386E+01 -.684E+01 0.140E+01   0.978E-05 -.471E-04 -.210E-05
   0.137E+02 -.101E+03 -.121E+03   -.903E+01 0.997E+02 0.121E+03   0.221E+01 0.702E+01 0.889E+01   0.295E-04 0.157E-04 -.934E-05
   0.564E+02 -.164E+03 -.710E+02   -.551E+02 0.163E+03 0.709E+02   -.222E+01 0.207E+01 0.396E+00   -.278E-04 -.134E-04 0.323E-04
   0.879E+02 0.550E+02 0.369E+01   -.891E+02 -.568E+02 -.474E+01   0.189E+01 0.221E+01 0.139E+01   0.472E-04 -.927E-06 0.545E-04
   0.119E+03 0.199E+02 -.225E+02   -.119E+03 -.231E+02 0.243E+02   -.135E+00 0.328E+01 -.218E+01   0.433E-04 -.674E-04 -.714E-07
   -.184E+02 -.153E+03 0.282E+02   0.198E+02 0.157E+03 -.294E+02   -.242E+01 -.559E+01 0.804E+00   -.398E-04 -.510E-04 0.273E-04
   -.592E+01 0.740E+02 0.566E+02   0.659E+01 -.758E+02 -.635E+02   -.195E+00 0.235E+01 0.716E+01   -.228E-04 0.175E-04 -.744E-05
   0.297E+02 0.171E+03 -.825E+02   -.290E+02 -.172E+03 0.823E+02   -.106E+01 0.191E+00 -.139E+00   -.105E-04 0.169E-04 -.748E-04
   -.522E+02 -.544E+02 -.481E+02   0.499E+02 0.580E+02 0.484E+02   0.607E+00 -.339E+01 -.116E+01   0.842E-04 -.107E-03 -.418E-04
   -.315E+02 -.109E+03 -.421E+02   0.303E+02 0.108E+03 0.470E+02   0.208E+01 -.553E+00 -.435E+01   -.747E-04 -.490E-04 -.334E-04
   -.229E+03 0.102E+03 0.412E+02   0.231E+03 -.104E+03 -.434E+02   -.201E+01 0.311E+01 0.102E+01   -.407E-04 0.304E-04 0.570E-05
   0.461E+02 0.118E+03 0.101E+03   -.482E+02 -.118E+03 -.102E+03   0.132E+00 -.120E+01 -.205E+01   0.366E-04 0.816E-04 0.912E-04
   0.639E+02 0.114E+03 -.106E+03   -.662E+02 -.115E+03 0.108E+03   0.212E+01 -.859E+00 -.369E+01   0.700E-04 -.139E-04 -.138E-03
   -.855E+02 -.743E+02 0.257E+03   0.122E+03 0.739E+02 -.266E+03   -.370E+02 0.468E+00 0.894E+01   0.353E-04 -.306E-04 -.201E-04
   0.714E+02 -.466E+02 -.107E+03   -.755E+02 0.426E+02 0.125E+03   0.550E+01 0.468E+01 -.179E+02   -.510E-04 -.526E-04 0.883E-04
   0.671E+02 -.106E+03 0.241E+03   -.330E+02 0.951E+02 -.238E+03   -.334E+02 0.102E+02 -.199E+01   -.530E-05 -.795E-04 -.333E-04
   0.235E+03 -.228E+03 -.470E+02   -.218E+03 0.261E+03 0.365E+02   -.159E+02 -.328E+02 0.102E+02   -.672E-04 -.101E-03 0.125E-03
   -.804E+02 0.187E+02 0.306E+03   0.702E+02 -.457E+02 -.326E+03   0.109E+02 0.291E+02 0.216E+02   0.632E-04 -.413E-04 -.117E-03
   -.215E+03 0.377E+02 -.817E+02   0.217E+03 -.370E+02 0.930E+02   -.160E+01 0.103E+00 -.110E+02   0.744E-04 -.486E-04 -.378E-04
   -.107E+03 -.119E+03 0.262E+03   0.100E+03 0.832E+02 -.270E+03   0.595E+01 0.362E+02 0.746E+01   -.153E-04 -.310E-04 -.137E-03
   -.332E+03 -.170E+03 -.458E+02   0.361E+03 0.154E+03 0.299E+02   -.265E+02 0.194E+02 0.173E+02   -.354E-04 0.315E-05 0.424E-04
   -.359E+01 0.343E+02 0.328E+01   0.407E+01 -.361E+02 -.469E+01   0.904E+00 0.364E+01 -.451E-01   -.683E-04 -.185E-04 -.422E-05
   0.110E+03 0.288E+02 -.208E+03   -.110E+03 -.402E+02 0.210E+03   -.329E+00 0.107E+02 -.216E+01   -.583E-04 0.502E-04 0.192E-04
   0.110E+03 -.700E+02 0.116E+03   -.117E+03 0.646E+02 -.108E+03   -.361E+01 0.745E+00 -.875E+01   -.934E-05 0.215E-04 -.798E-04
   -.483E+02 0.136E+03 -.104E+02   0.455E+02 -.135E+03 0.131E+02   0.369E+01 0.636E-01 0.331E-01   0.495E-04 -.109E-04 -.617E-04
   -.792E+02 0.813E+02 -.220E+03   0.668E+02 -.866E+02 0.227E+03   0.130E+02 0.533E+01 -.625E+01   0.679E-04 -.636E-05 -.868E-04
   -.776E+02 0.192E+03 0.106E+03   0.631E+02 -.194E+03 -.112E+03   0.149E+02 0.129E+01 0.653E+01   0.347E-04 0.812E-04 0.611E-04
   0.449E+02 0.277E+02 -.718E+02   -.466E+02 -.303E+02 0.760E+02   0.161E+01 0.269E+01 -.422E+01   -.645E-05 0.919E-06 0.148E-04
   0.984E+01 -.739E+02 -.424E+02   -.867E+01 0.786E+02 0.441E+02   -.112E+01 -.483E+01 -.174E+01   -.199E-05 -.686E-05 0.154E-04
   0.459E+02 -.441E+02 0.781E+02   -.518E+02 0.471E+02 -.820E+02   0.608E+01 -.308E+01 0.400E+01   0.420E-05 -.883E-05 -.624E-06
   0.269E+02 0.633E+02 -.497E+02   -.276E+02 -.656E+02 0.546E+02   0.664E+00 0.222E+01 -.488E+01   0.587E-05 -.662E-05 0.954E-06
   -.364E+02 0.594E+02 0.343E+02   0.412E+02 -.612E+02 -.363E+02   -.473E+01 0.184E+01 0.194E+01   0.148E-05 -.118E-04 0.511E-05
   0.504E+02 0.587E+02 0.419E+02   -.548E+02 -.607E+02 -.456E+02   0.402E+01 0.178E+01 0.339E+01   0.360E-05 -.752E-05 0.379E-06
   0.720E+02 0.148E+02 0.465E+02   -.757E+02 -.143E+02 -.500E+02   0.383E+01 -.488E+00 0.362E+01   -.785E-05 -.195E-05 -.760E-05
   0.567E+02 0.407E+02 -.471E+02   -.588E+02 -.424E+02 0.513E+02   0.220E+01 0.180E+01 -.441E+01   -.705E-05 0.104E-06 0.176E-04
   0.343E+01 0.670E+02 0.277E+02   -.380E+00 -.707E+02 -.293E+02   -.323E+01 0.380E+01 0.170E+01   0.443E-05 -.544E-05 -.336E-05
   0.652E+02 -.625E+02 0.951E+02   -.708E+02 0.676E+02 -.102E+03   0.489E+01 -.449E+01 0.616E+01   0.143E-04 -.238E-04 0.467E-05
   0.115E+03 -.173E+00 -.468E+02   -.123E+03 -.196E+01 0.509E+02   0.774E+01 0.191E+01 -.369E+01   -.572E-04 -.283E-04 0.464E-04
   -.117E+02 -.331E+02 0.476E+02   0.126E+02 0.338E+02 -.503E+02   -.712E+00 -.760E+00 0.295E+01   0.327E-05 0.495E-05 -.363E-05
   0.936E+01 -.628E+02 -.257E+02   -.951E+01 0.661E+02 0.283E+02   0.123E+00 -.268E+01 -.204E+01   -.299E-05 0.460E-05 0.729E-05
   -.166E+00 0.422E+02 -.703E+01   0.506E+00 -.426E+02 0.738E+01   -.988E+00 0.192E+01 -.113E+01   0.683E-05 -.116E-04 -.482E-05
   0.783E+00 0.140E+02 0.605E+02   -.883E+00 -.148E+02 -.646E+02   -.669E-01 -.878E-01 0.330E+01   0.168E-05 0.493E-05 -.618E-05
   0.267E+02 0.597E+02 -.828E-01   -.283E+02 -.615E+02 -.100E+01   0.180E+01 0.188E+01 0.145E+01   -.426E-05 -.803E-05 -.105E-04
   -.138E+02 0.450E+02 -.319E+02   0.164E+02 -.467E+02 0.332E+02   -.264E+01 0.141E+01 -.991E+00   -.525E-05 -.349E-05 -.162E-04
   0.880E+02 -.138E+02 -.249E+02   -.941E+02 0.156E+02 0.240E+02   0.667E+01 -.156E+01 0.142E+01   -.257E-04 0.112E-04 0.180E-05
   -.223E+02 -.393E+02 -.797E+02   0.258E+02 0.434E+02 0.846E+02   -.410E+01 -.372E+01 -.470E+01   -.377E-05 0.207E-04 0.140E-04
   -.146E+02 -.434E+02 0.891E+02   0.188E+02 0.477E+02 -.974E+02   -.372E+01 -.306E+01 0.658E+01   -.731E-05 -.428E-06 0.265E-05
   0.497E+02 -.393E+02 -.533E+02   -.533E+02 0.415E+02 0.532E+02   0.141E+01 -.114E+01 -.289E+01   -.100E-04 0.555E-06 -.196E-04
   -.246E+02 -.500E+01 -.862E+02   0.244E+02 0.465E+01 0.909E+02   0.122E+00 0.633E+00 -.513E+01   -.824E-06 -.185E-05 0.159E-04
   -.867E+02 0.204E+02 -.548E+01   0.888E+02 -.207E+02 0.528E+01   -.300E+01 0.222E+01 0.991E+00   0.433E-05 -.190E-04 -.120E-04
   -.367E+02 -.573E+02 0.654E+02   0.380E+02 0.607E+02 -.665E+02   -.225E+01 -.552E+01 0.151E+01   0.165E-06 -.175E-04 -.134E-04
   0.131E+02 -.609E+00 -.806E+02   -.128E+02 0.279E+00 0.831E+02   0.428E+00 0.145E+01 -.382E+01   0.549E-05 0.345E-05 0.176E-04
   0.217E+00 0.231E+02 -.120E+02   0.167E+01 -.304E+02 0.905E+01   0.946E+00 0.381E+01 0.189E+01   -.110E-04 -.677E-05 -.262E-04
   0.293E+02 -.728E+02 -.161E+02   -.293E+02 0.736E+02 0.163E+02   0.978E+00 -.356E+01 0.179E+00   -.129E-06 0.181E-04 -.836E-06
   0.948E+01 -.850E+02 0.151E+02   -.986E+01 0.907E+02 -.175E+02   -.132E-02 -.505E+01 0.235E+01   -.276E-05 -.207E-04 0.811E-05
   0.349E+01 -.369E+02 -.755E+02   -.319E+01 0.374E+02 0.809E+02   -.219E+00 -.495E+00 -.541E+01   -.275E-05 -.524E-05 0.167E-04
   0.619E+02 -.163E+02 -.289E+00   -.672E+02 0.137E+02 -.958E+00   0.478E+01 0.265E+01 0.121E+01   -.153E-05 -.446E-05 0.319E-05
   -.354E+02 -.939E+02 0.835E+02   0.372E+02 0.100E+03 -.882E+02   -.184E+01 -.652E+01 0.448E+01   -.356E-05 -.154E-04 -.211E-04
   -.439E+02 -.910E+02 -.622E+02   0.446E+02 0.949E+02 0.652E+02   -.745E+00 -.545E+01 -.431E+01   -.621E-05 0.338E-04 0.470E-04
   -.501E+02 0.146E+02 0.515E+02   0.508E+02 -.148E+02 -.541E+02   -.707E+00 -.107E+00 0.290E+01   0.653E-05 0.108E-05 0.524E-05
   -.745E+02 0.245E+02 -.198E+02   0.776E+02 -.255E+02 0.221E+02   -.271E+01 0.743E+00 -.178E+01   0.446E-05 -.511E-05 -.845E-05
   0.368E+02 0.473E+02 0.199E+01   -.392E+02 -.486E+02 -.118E+01   0.259E+01 0.123E+01 -.842E+00   0.630E-05 0.620E-05 0.267E-05
   0.639E+01 0.480E+01 0.551E+02   -.680E+01 -.351E+01 -.569E+02   0.639E+00 -.158E+01 0.232E+01   0.919E-05 0.232E-05 0.154E-04
   0.335E+02 0.204E+00 -.313E+02   -.365E+02 0.244E+01 0.315E+02   0.260E+01 -.211E+01 -.191E-01   0.137E-04 -.341E-05 -.153E-04
   0.162E+02 0.597E+02 -.259E+02   -.171E+02 -.621E+02 0.263E+02   0.992E+00 0.278E+01 -.263E+00   0.128E-04 0.105E-05 -.245E-04
   -.316E+02 -.583E+02 -.566E+02   0.332E+02 0.655E+02 0.585E+02   -.141E+01 -.700E+01 -.170E+01   0.108E-04 0.169E-04 -.978E-05
   -.770E+02 0.586E+02 -.448E+02   0.824E+02 -.627E+02 0.462E+02   -.557E+01 0.421E+01 -.135E+01   0.229E-04 -.987E-05 -.177E-04
   -.714E+02 0.134E+02 0.655E+02   0.763E+02 -.120E+02 -.702E+02   -.508E+01 -.147E+01 0.473E+01   0.266E-04 0.232E-04 -.152E-05
   -.364E+02 0.847E+02 -.328E+02   0.384E+02 -.902E+02 0.372E+02   -.196E+01 0.539E+01 -.434E+01   0.110E-04 0.723E-05 0.230E-04
 -----------------------------------------------------------------------------------------------
   0.536E+02 -.684E+02 -.336E+02   0.497E-13 0.128E-12 0.426E-13   -.536E+02 0.684E+02 0.336E+02   0.122E-03 -.604E-03 -.190E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.49543     10.52370      4.94457        -0.099216      0.115420      0.045069
      8.06534      7.92294      4.19662         0.104817     -0.010766      0.165558
      4.15620      9.10662      3.45371         0.026547     -0.168026      0.045027
     19.08952     12.92925      7.26240         1.565679     -4.231489     -0.427179
     16.20129     11.64695      7.08934         6.852319      5.388722      8.393943
     17.80166     15.52667      7.26047        -0.913837      0.945665      0.256438
      8.09491      9.77069      4.30784         0.694786      0.355693      0.338871
      5.10930     10.70418      3.73021        -0.406440      0.090512     -0.407169
     10.87238     10.78852      5.49472        -1.024979     -2.142441     -0.465546
     13.66345      9.50946      5.60704         0.476597      0.610755      0.269475
     11.29609      8.42533      7.36905        -0.322220     -0.321448     -0.300801
     18.06286     11.50489      6.50174        -1.667024      0.177026     -0.887929
     19.12805     14.58960      6.54736         0.885188     -2.018325      0.506801
     19.01039      8.38509      6.48721        -0.437824      1.476603     -1.161799
     17.12629      6.44790      5.46601        -2.015535     -1.008213     -2.388823
     16.90671      7.39385      8.36765        -0.203022     -1.556163     -1.254132
      8.51534     10.48052      2.87373        -0.288626      0.007409     -0.145429
      9.28234     10.13178      5.40945         1.344583      0.688808      0.197895
      5.83767     11.20667      2.29432         0.681250     -0.685871      1.147058
      4.03352     11.93319      4.10850         0.921540      0.061393     -0.365352
     18.11324     11.62549      4.76131         0.804554      2.119591      1.422004
     18.60228      9.95867      6.83765         0.051643      0.745267      0.324372
     19.12177     14.25550      4.93237        -0.256415      0.759292     -0.846044
     20.58560     15.22685      6.84193         1.509269      2.732859      1.431810
     11.92561      9.49867      6.17802         1.390675      1.822916     -1.453758
     10.42003      9.24570      8.60067        -0.114225     -0.736273     -0.392614
     14.78930     11.03783      5.66886       -10.016316     -4.651847     -0.823068
     17.62577      7.39726      6.72113         0.959287      1.273464      2.668950
     17.96027      7.72934      9.64648         0.600453      0.044931      0.380762
     18.12566      5.18726      4.87767         0.502542     -0.189432     -0.183683
      6.14898      9.95180      5.82311        -0.019100      0.024126     -0.029730
      6.73213     11.54528      5.30122         0.051224     -0.116147     -0.015807
      7.74050     10.85504      2.39520         0.155914     -0.030807      0.033612
      7.91922      7.47792      5.19079        -0.026624     -0.057232      0.015385
      9.02302      7.55770      3.80132         0.034734     -0.004402     -0.024614
      7.27298      7.58242      3.53659        -0.331263     -0.259919     -0.276304
      3.35511      9.21958      2.69828         0.158250      0.008673      0.136427
      3.69337      8.73993      4.39258         0.085145      0.079645     -0.198539
      4.84486      8.31287      3.09878        -0.179702      0.161096      0.070655
      5.30706     11.67083      1.66263        -0.734532      0.617641     -0.819717
      3.20058     11.69769      4.50835        -0.714302     -0.223279      0.347317
     11.25752     11.16165      4.09670         0.211643     -0.023489      0.225336
     10.82123     11.94164      6.36712        -0.030463      0.625674      0.478285
     14.33831      8.25171      6.38818        -0.647584      1.488671     -0.782499
     13.67243      9.46035      4.16101        -0.166670     -0.841354     -0.866526
     10.36668      7.46272      6.66732         0.114666      0.118148      0.364390
     12.52101      7.76201      7.87017        -0.018595     -0.228881      0.353195
      9.44447      9.49845      8.40139         0.586411      0.245366      0.524744
     10.97884      9.78464      9.25355        -0.575702      0.355203      0.182645
     15.22744     11.42438      4.88499         0.452925      1.240732     -1.719783
     14.83174     11.48859      6.82176        -2.204411      1.051660     -2.956299
     19.05660     12.80492      8.36946        -0.052443      0.281976     -0.453265
     20.02002     12.21922      6.92343        -0.896498      1.997356      0.792190
     18.49877     12.57842      4.53845        -0.892474     -2.119601      0.413083
     16.09308     11.26256      8.20702         0.732228      1.117323     -1.326174
     15.60968     10.98997      6.50725         2.837318     -3.501964     -1.057928
     15.85304     12.83686      7.01787         1.033918     -2.788846      0.363735
     17.80478     16.51099      6.80291        -0.379761      0.638286     -0.015235
     17.86533     15.62427      8.35182         0.081560     -0.000990     -0.004890
     16.87619     15.01083      7.01729        -0.521302      0.014003     -0.035355
     19.33930     15.05262      4.41237        -0.011892     -0.310343     -0.303951
     20.65871     16.02145      7.47185        -0.118262     -1.579731     -1.269632
     19.37767      8.37343      5.01669        -0.028541     -0.260255      0.328208
     20.17876      8.04733      7.28049         0.460835     -0.230329      0.506696
     15.83576      5.81976      5.92456         0.185481     -0.011362     -0.022785
     16.82027      7.29630      4.22930         0.234250     -0.283473      0.443115
     15.79884      8.32985      8.39739        -0.424603      0.538768      0.159614
     16.41239      5.96750      8.51267         0.072080      0.390237      0.080114
     18.16575      8.69461      9.87127         0.114859      0.221147      0.143026
     18.76739      7.13020      9.82921        -0.155451      0.118059      0.026321
     18.86786      5.40232      4.21011        -0.114735     -0.041802      0.071677
     18.41438      4.43509      5.49663         0.035414     -0.115618      0.028556
 -----------------------------------------------------------------------------------
    total drift:                                0.023663      0.006114     -0.007791


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -374.6747433831 eV

  energy  without entropy=     -374.6863391938  energy(sigma->0) =     -374.67860865
 


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




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



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   1.495   0.013   2.180
    2        0.674   1.517   0.018   2.209
    3        0.670   1.492   0.017   2.179
    4        0.675   1.448   0.012   2.136
    5        0.702   1.459   0.017   2.179
    6        0.678   1.552   0.018   2.247
    7        0.670   0.964   0.335   1.968
    8        0.671   0.950   0.310   1.931
    9        0.677   0.926   0.227   1.830
   10        0.671   0.891   0.172   1.734
   11        0.682   0.994   0.247   1.923
   12        0.654   0.872   0.284   1.810
   13        0.685   1.043   0.382   2.110
   14        0.677   0.971   0.273   1.921
   15        0.682   1.017   0.274   1.973
   16        0.683   0.987   0.236   1.907
   17        1.245   2.944   0.010   4.200
   18        1.236   2.942   0.005   4.182
   19        1.240   2.965   0.010   4.216
   20        1.244   2.951   0.011   4.206
   21        1.253   2.867   0.009   4.129
   22        1.231   2.963   0.004   4.198
   23        1.248   2.951   0.011   4.210
   24        1.247   2.937   0.010   4.194
   25        0.975   2.155   0.006   3.136
   26        0.956   2.243   0.013   3.212
   27        1.004   2.195   0.015   3.214
   28        0.979   2.230   0.007   3.216
   29        0.965   2.247   0.014   3.226
   30        0.967   2.234   0.014   3.216
   31        0.159   0.002   0.000   0.161
   32        0.158   0.002   0.000   0.160
   33        0.147   0.006   0.000   0.153
   34        0.162   0.002   0.000   0.164
   35        0.161   0.002   0.000   0.163
   36        0.165   0.002   0.000   0.167
   37        0.160   0.002   0.000   0.162
   38        0.160   0.002   0.000   0.162
   39        0.160   0.002   0.000   0.162
   40        0.161   0.006   0.000   0.168
   41        0.160   0.006   0.000   0.167
   42        0.150   0.001   0.000   0.150
   43        0.157   0.001   0.000   0.158
   44        0.136   0.000   0.000   0.136
   45        0.156   0.001   0.000   0.157
   46        0.150   0.001   0.000   0.150
   47        0.153   0.001   0.000   0.154
   48        0.156   0.004   0.000   0.160
   49        0.160   0.004   0.000   0.165
   50        0.167   0.005   0.000   0.173
   51        0.118   0.004   0.000   0.122
   52        0.156   0.002   0.000   0.159
   53        0.141   0.002   0.000   0.142
   54        0.132   0.004   0.000   0.136
   55        0.145   0.002   0.000   0.146
   56        0.167   0.010   0.000   0.177
   57        0.139   0.001   0.000   0.140
   58        0.164   0.002   0.000   0.167
   59        0.160   0.002   0.000   0.163
   60        0.163   0.002   0.000   0.166
   61        0.153   0.006   0.000   0.159
   62        0.142   0.005   0.000   0.147
   63        0.149   0.001   0.000   0.150
   64        0.157   0.001   0.000   0.157
   65        0.151   0.001   0.000   0.152
   66        0.148   0.001   0.000   0.148
   67        0.156   0.001   0.000   0.157
   68        0.149   0.001   0.000   0.150
   69        0.162   0.004   0.000   0.166
   70        0.159   0.004   0.000   0.163
   71        0.160   0.004   0.000   0.164
   72        0.162   0.004   0.000   0.166
--------------------------------------------------
tot          33.08   55.52    2.98   91.58
 

 total amount of memory used by VASP MPI-rank0   563039. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       8007. 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):      653.161
                            User time (sec):      589.789
                          System time (sec):       63.371
                         Elapsed time (sec):      655.233
  
                   Maximum memory used (kb):     1295016.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       348905
                          Major page faults:            0
                 Voluntary context switches:        12407