iterations/neb0_image08_iter36_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  05:39:21
 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  0.229  0.524  0.349-  31 1.10  32 1.11   8 1.84   7 1.86
   2  0.282  0.393  0.302-  34 1.10  36 1.10  35 1.10   7 1.87
   3  0.152  0.453  0.251-  37 1.10  39 1.10  38 1.10   8 1.87
   4  0.661  0.651  0.463-  53 1.09  52 1.25  12 1.60  13 1.97
   5  0.596  0.600  0.580-  55 1.28  12 2.18
   6  0.581  0.777  0.461-  59 1.11  60 1.11  58 1.11  13 1.94
   7  0.282  0.487  0.308-  18 1.65  17 1.65   1 1.86   2 1.87
   8  0.184  0.533  0.269-  20 1.65  19 1.67   1 1.84   3 1.87
   9  0.371  0.537  0.379-  42 1.44  43 1.53  18 1.65  25 1.78
  10  0.432  0.450  0.314-  45 1.62  25 1.92
  11  0.386  0.415  0.513-  46 1.52  47 1.52  25 1.71  26 1.75
  12  0.627  0.591  0.448-   4 1.60  52 1.66  22 1.78  21 2.12   5 2.18
  13  0.634  0.733  0.415-  24 1.67  23 1.68   6 1.94   4 1.97
  14  0.624  0.422  0.414-  64 1.47  63 1.54  22 1.64  28 1.77
  15  0.557  0.324  0.343-  65 1.49  66 1.50  28 1.69  30 1.77
  16  0.553  0.368  0.541-  67 1.50  68 1.52  29 1.64  28 1.84
  17  0.295  0.516  0.208-  33 0.99   7 1.65
  18  0.318  0.514  0.382-   7 1.65   9 1.65
  19  0.208  0.562  0.176-  40 0.98   8 1.67
  20  0.148  0.592  0.299-  41 0.98   8 1.65
  21  0.576  0.594  0.349-  54 1.13  12 2.12
  22  0.625  0.502  0.437-  14 1.64  12 1.78
  23  0.627  0.717  0.306-  61 0.97  13 1.68
  24  0.679  0.782  0.428-  62 0.96  13 1.67
  25  0.395  0.460  0.418-  11 1.71   9 1.78  10 1.92
  26  0.359  0.456  0.600-  48 1.00  49 1.01  11 1.75
  27  0.384  0.578  0.221-  42 1.16
  28  0.576  0.372  0.427-  15 1.69  14 1.77  16 1.84
  29  0.589  0.387  0.619-  69 1.02  70 1.03  16 1.64
  30  0.590  0.258  0.300-  72 1.00  71 1.01  15 1.77
  31  0.218  0.496  0.408-   1 1.10
  32  0.239  0.575  0.373-   1 1.11
  33  0.271  0.540  0.178-  17 0.99
  34  0.277  0.370  0.367-   2 1.10
  35  0.314  0.374  0.276-   2 1.10
  36  0.255  0.377  0.257-   2 1.10
  37  0.125  0.460  0.201-   3 1.10
  38  0.136  0.436  0.314-   3 1.10
  39  0.174  0.412  0.228-   3 1.10
  40  0.188  0.582  0.132-  19 0.98
  41  0.119  0.579  0.324-  20 0.98
  42  0.385  0.555  0.291-  27 1.16   9 1.44
  43  0.376  0.594  0.446-   9 1.53
  44  0.487  0.458  0.406-
  45  0.455  0.400  0.243-  10 1.62
  46  0.355  0.362  0.475-  11 1.52
  47  0.429  0.385  0.547-  11 1.52
  48  0.329  0.474  0.585-  26 1.00
  49  0.375  0.488  0.640-  26 1.01
  50  0.463  0.552  0.305-
  51  0.338  0.603  0.282-
  52  0.636  0.645  0.530-   4 1.25  12 1.66
  53  0.697  0.644  0.460-   4 1.09
  54  0.592  0.622  0.291-  21 1.13
  55  0.587  0.617  0.660-   5 1.28
  56  0.636  0.498  0.574-
  57  0.546  0.602  0.499-
  58  0.580  0.828  0.432-   6 1.11
  59  0.583  0.784  0.534-   6 1.11
  60  0.548  0.755  0.446-   6 1.11
  61  0.631  0.755  0.265-  23 0.97
  62  0.677  0.811  0.479-  24 0.96
  63  0.633  0.419  0.312-  14 1.54
  64  0.662  0.402  0.467-  14 1.47
  65  0.514  0.291  0.375-  15 1.49
  66  0.548  0.367  0.263-  15 1.50
  67  0.517  0.419  0.560-  16 1.50
  68  0.534  0.298  0.548-  16 1.52
  69  0.592  0.435  0.639-  29 1.02
  70  0.616  0.359  0.639-  29 1.03
  71  0.615  0.272  0.258-  30 1.01
  72  0.599  0.222  0.340-  30 1.00
 
  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)
     0.229482760  0.524383360  0.349408090
     0.282006560  0.393346320  0.302321280
     0.151914740  0.453167580  0.251141880
     0.660786000  0.651125660  0.463293140
     0.596479580  0.600374660  0.580131220
     0.581378800  0.777215050  0.461236800
     0.282308530  0.486654600  0.307668070
     0.183639410  0.532749810  0.268719230
     0.371088970  0.536670840  0.379278260
     0.432095100  0.450457050  0.314313480
     0.385881230  0.415448730  0.512722500
     0.626589220  0.590765100  0.448132000
     0.634033560  0.733223390  0.414641820
     0.623737550  0.422183140  0.413581620
     0.556547260  0.323569860  0.343194900
     0.552562740  0.368191290  0.541027310
     0.295410200  0.515751740  0.207983320
     0.318224520  0.513608690  0.382367950
     0.208280540  0.561747730  0.176320050
     0.148066060  0.591732260  0.298932060
     0.576242570  0.593983970  0.348889830
     0.624729840  0.501985830  0.437346800
     0.626583780  0.717427210  0.305565420
     0.678727640  0.782405300  0.427625310
     0.394839830  0.460481730  0.417805150
     0.358513480  0.455636200  0.600383440
     0.384139470  0.578174460  0.220729510
     0.575508360  0.372269420  0.427192520
     0.588800300  0.386765080  0.619072680
     0.589896030  0.258479220  0.299559270
     0.218486330  0.495693460  0.408211640
     0.238852340  0.574992330  0.373013600
     0.271169830  0.540443350  0.177986420
     0.276511030  0.369579840  0.367212280
     0.313512670  0.373583040  0.275871060
     0.255245370  0.377180120  0.257377790
     0.125400170  0.460105790  0.201379860
     0.136135050  0.436415840  0.313799290
     0.173654990  0.412364560  0.228184720
     0.188379610  0.582292570  0.131965480
     0.119343890  0.578620290  0.324068190
     0.385464790  0.554589030  0.291020810
     0.375757680  0.594168150  0.445688720
     0.486608040  0.457529160  0.405604550
     0.454627150  0.400077520  0.242765110
     0.355089380  0.362270050  0.474809060
     0.429161450  0.385143790  0.546720880
     0.328547260  0.474444960  0.585011800
     0.374858890  0.488326360  0.639640230
     0.463332160  0.552438140  0.304820320
     0.337782160  0.602578530  0.281975180
     0.636079850  0.644835840  0.529773450
     0.696645600  0.643651470  0.460276530
     0.591793890  0.621888990  0.290921420
     0.586876280  0.617238910  0.660109380
     0.636035350  0.498124130  0.574265130
     0.545790160  0.602248050  0.498691560
     0.579869660  0.828189180  0.431558510
     0.582638100  0.784441730  0.534236930
     0.548476370  0.754896700  0.446326190
     0.630853390  0.754561820  0.265025040
     0.676858020  0.810673980  0.479370770
     0.632505070  0.418575320  0.312396550
     0.662481220  0.401964060  0.467417590
     0.514445790  0.291456380  0.374560690
     0.547613450  0.366977780  0.263268900
     0.516685560  0.418895310  0.559506120
     0.533617770  0.297938420  0.548132880
     0.592135070  0.435302500  0.639054290
     0.616002240  0.358908330  0.639405050
     0.614536970  0.271995580  0.257621670
     0.599323190  0.221726270  0.340177470

  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) 
   0.22948276  0.52438336  0.34940809
   0.28200656  0.39334632  0.30232128
   0.15191474  0.45316758  0.25114188
   0.66078600  0.65112566  0.46329314
   0.59647958  0.60037466  0.58013122
   0.58137880  0.77721505  0.46123680
   0.28230853  0.48665460  0.30766807
   0.18363941  0.53274981  0.26871923
   0.37108897  0.53667084  0.37927826
   0.43209510  0.45045705  0.31431348
   0.38588123  0.41544873  0.51272250
   0.62658922  0.59076510  0.44813200
   0.63403356  0.73322339  0.41464182
   0.62373755  0.42218314  0.41358162
   0.55654726  0.32356986  0.34319490
   0.55256274  0.36819129  0.54102731
   0.29541020  0.51575174  0.20798332
   0.31822452  0.51360869  0.38236795
   0.20828054  0.56174773  0.17632005
   0.14806606  0.59173226  0.29893206
   0.57624257  0.59398397  0.34888983
   0.62472984  0.50198583  0.43734680
   0.62658378  0.71742721  0.30556542
   0.67872764  0.78240530  0.42762531
   0.39483983  0.46048173  0.41780515
   0.35851348  0.45563620  0.60038344
   0.38413947  0.57817446  0.22072951
   0.57550836  0.37226942  0.42719252
   0.58880030  0.38676508  0.61907268
   0.58989603  0.25847922  0.29955927
   0.21848633  0.49569346  0.40821164
   0.23885234  0.57499233  0.37301360
   0.27116983  0.54044335  0.17798642
   0.27651103  0.36957984  0.36721228
   0.31351267  0.37358304  0.27587106
   0.25524537  0.37718012  0.25737779
   0.12540017  0.46010579  0.20137986
   0.13613505  0.43641584  0.31379929
   0.17365499  0.41236456  0.22818472
   0.18837961  0.58229257  0.13196548
   0.11934389  0.57862029  0.32406819
   0.38546479  0.55458903  0.29102081
   0.37575768  0.59416815  0.44568872
   0.48660804  0.45752916  0.40560455
   0.45462715  0.40007752  0.24276511
   0.35508938  0.36227005  0.47480906
   0.42916145  0.38514379  0.54672088
   0.32854726  0.47444496  0.58501180
   0.37485889  0.48832636  0.63964023
   0.46333216  0.55243814  0.30482032
   0.33778216  0.60257853  0.28197518
   0.63607985  0.64483584  0.52977345
   0.69664560  0.64365147  0.46027653
   0.59179389  0.62188899  0.29092142
   0.58687628  0.61723891  0.66010938
   0.63603535  0.49812413  0.57426513
   0.54579016  0.60224805  0.49869156
   0.57986966  0.82818918  0.43155851
   0.58263810  0.78444173  0.53423693
   0.54847637  0.75489670  0.44632619
   0.63085339  0.75456182  0.26502504
   0.67685802  0.81067398  0.47937077
   0.63250507  0.41857532  0.31239655
   0.66248122  0.40196406  0.46741759
   0.51444579  0.29145638  0.37456069
   0.54761345  0.36697778  0.26326890
   0.51668556  0.41889531  0.55950612
   0.53361777  0.29793842  0.54813288
   0.59213507  0.43530250  0.63905429
   0.61600224  0.35890833  0.63940505
   0.61453697  0.27199558  0.25762167
   0.59932319  0.22172627  0.34017747
 
 position of ions in cartesian coordinates  (Angst):
   6.88448280 10.48766720  5.24112135
   8.46019680  7.86692640  4.53481920
   4.55744220  9.06335160  3.76712820
  19.82358000 13.02251320  6.94939710
  17.89438740 12.00749320  8.70196830
  17.44136400 15.54430100  6.91855200
   8.46925590  9.73309200  4.61502105
   5.50918230 10.65499620  4.03078845
  11.13266910 10.73341680  5.68917390
  12.96285300  9.00914100  4.71470220
  11.57643690  8.30897460  7.69083750
  18.79767660 11.81530200  6.72198000
  19.02100680 14.66446780  6.21962730
  18.71212650  8.44366280  6.20372430
  16.69641780  6.47139720  5.14792350
  16.57688220  7.36382580  8.11540965
   8.86230600 10.31503480  3.11974980
   9.54673560 10.27217380  5.73551925
   6.24841620 11.23495460  2.64480075
   4.44198180 11.83464520  4.48398090
  17.28727710 11.87967940  5.23334745
  18.74189520 10.03971660  6.56020200
  18.79751340 14.34854420  4.58348130
  20.36182920 15.64810600  6.41437965
  11.84519490  9.20963460  6.26707725
  10.75540440  9.11272400  9.00575160
  11.52418410 11.56348920  3.31094265
  17.26525080  7.44538840  6.40788780
  17.66400900  7.73530160  9.28609020
  17.69688090  5.16958440  4.49338905
   6.55458990  9.91386920  6.12317460
   7.16557020 11.49984660  5.59520400
   8.13509490 10.80886700  2.66979630
   8.29533090  7.39159680  5.50818420
   9.40538010  7.47166080  4.13806590
   7.65736110  7.54360240  3.86066685
   3.76200510  9.20211580  3.02069790
   4.08405150  8.72831680  4.70698935
   5.20964970  8.24729120  3.42277080
   5.65138830 11.64585140  1.97948220
   3.58031670 11.57240580  4.86102285
  11.56394370 11.09178060  4.36531215
  11.27273040 11.88336300  6.68533080
  14.59824120  9.15058320  6.08406825
  13.63881450  8.00155040  3.64147665
  10.65268140  7.24540100  7.12213590
  12.87484350  7.70287580  8.20081320
   9.85641780  9.48889920  8.77517700
  11.24576670  9.76652720  9.59460345
  13.89996480 11.04876280  4.57230480
  10.13346480 12.05157060  4.22962770
  19.08239550 12.89671680  7.94660175
  20.89936800 12.87302940  6.90414795
  17.75381670 12.43777980  4.36382130
  17.60628840 12.34477820  9.90164070
  19.08106050  9.96248260  8.61397695
  16.37370480 12.04496100  7.48037340
  17.39608980 16.56378360  6.47337765
  17.47914300 15.68883460  8.01355395
  16.45429110 15.09793400  6.69489285
  18.92560170 15.09123640  3.97537560
  20.30574060 16.21347960  7.19056155
  18.97515210  8.37150640  4.68594825
  19.87443660  8.03928120  7.01126385
  15.43337370  5.82912760  5.61841035
  16.42840350  7.33955560  3.94903350
  15.50056680  8.37790620  8.39259180
  16.00853310  5.95876840  8.22199320
  17.76405210  8.70605000  9.58581435
  18.48006720  7.17816660  9.59107575
  18.43610910  5.43991160  3.86432505
  17.97969570  4.43452540  5.10266205
 


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


 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   563020. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7988. 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         2395
 Maximum index for augmentation-charges         1423 (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) : 0.1405129E+04  (-0.4384123E+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  =     14736.59828381
  -Hartree energ DENC   =    -20328.21414133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       419.02393645
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =        -0.05163472
  eigenvalues    EBANDS =     -1068.07714206
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1405.12925432 eV

  energy without entropy =     1405.18088904  energy(sigma->0) =     1405.14646590


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




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



 eigenvalue-minimisations  :   417
 total energy-change (2. order) :-0.1175847E+04  (-0.1101283E+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  =     14736.59828381
  -Hartree energ DENC   =    -20328.21414133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       419.02393645
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.02909706
  eigenvalues    EBANDS =     -2244.00442839
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       229.28269978 eV

  energy without entropy =      229.25360272  energy(sigma->0) =      229.27300076


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




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



 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.5563965E+03  (-0.5483853E+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  =     14736.59828381
  -Hartree energ DENC   =    -20328.21414133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       419.02393645
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.01267464
  eigenvalues    EBANDS =     -2800.38447384
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -327.11376809 eV

  energy without entropy =     -327.12644273  energy(sigma->0) =     -327.11799297


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) :-0.7274968E+02  (-0.7187937E+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  =     14736.59828381
  -Hartree energ DENC   =    -20328.21414133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       419.02393645
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.02073514
  eigenvalues    EBANDS =     -2873.14220938
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -399.86344314 eV

  energy without entropy =     -399.88417828  energy(sigma->0) =     -399.87035485


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) :-0.1798206E+01  (-0.1791379E+01)
 number of electron     183.9999806 magnetization 
 augmentation part        7.9742849 magnetization 

 Broyden mixing:
  rms(total) = 0.40869E+01    rms(broyden)= 0.40842E+01
  rms(prec ) = 0.42476E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -20328.21414133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       419.02393645
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.02210882
  eigenvalues    EBANDS =     -2874.94178935
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -401.66164942 eV

  energy without entropy =     -401.68375824  energy(sigma->0) =     -401.66901903


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) : 0.4149310E+02  (-0.1530091E+02)
 number of electron     183.9999833 magnetization 
 augmentation part        5.8348567 magnetization 

 Broyden mixing:
  rms(total) = 0.21336E+01    rms(broyden)= 0.21324E+01
  rms(prec ) = 0.21869E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0080
  1.0080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -20732.77115398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       442.59635174
  PAW double counting   =      9668.72200446    -9522.67782243
  entropy T*S    EENTRO =         0.01161794
  eigenvalues    EBANDS =     -2447.88953704
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -360.16854990 eV

  energy without entropy =     -360.18016784  energy(sigma->0) =     -360.17242255


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




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



 eigenvalue-minimisations  :   345
 total energy-change (2. order) : 0.1579192E+01  (-0.3568184E+01)
 number of electron     183.9999847 magnetization 
 augmentation part        5.8831271 magnetization 

 Broyden mixing:
  rms(total) = 0.13575E+01    rms(broyden)= 0.13567E+01
  rms(prec ) = 0.14264E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9604
  1.2024  0.7185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -20817.63016341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       447.21811280
  PAW double counting   =     13303.31950374   -13157.41134658
  entropy T*S    EENTRO =         0.01546312
  eigenvalues    EBANDS =     -2365.94091652
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -358.58935744 eV

  energy without entropy =     -358.60482056  energy(sigma->0) =     -358.59451181


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




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



 eigenvalue-minimisations  :   363
 total energy-change (2. order) : 0.2446049E+01  (-0.1495259E+01)
 number of electron     183.9999836 magnetization 
 augmentation part        5.6874883 magnetization 

 Broyden mixing:
  rms(total) = 0.87019E+00    rms(broyden)= 0.86943E+00
  rms(prec ) = 0.91435E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0852
  1.5741  1.2022  0.4792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -20880.50176381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       450.60973273
  PAW double counting   =     14943.36474735   -14797.72072933
  entropy T*S    EENTRO =         0.01161448
  eigenvalues    EBANDS =     -2303.74689909
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -356.14330826 eV

  energy without entropy =     -356.15492274  energy(sigma->0) =     -356.14717975


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) : 0.1214509E+01  (-0.5254324E+00)
 number of electron     183.9999839 magnetization 
 augmentation part        5.8091615 magnetization 

 Broyden mixing:
  rms(total) = 0.29295E+00    rms(broyden)= 0.29235E+00
  rms(prec ) = 0.31294E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1848
  2.1883  1.0427  1.0427  0.4658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -20937.05399960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       453.35950841
  PAW double counting   =     16417.42063152   -16271.84637041
  entropy T*S    EENTRO =         0.03686328
  eigenvalues    EBANDS =     -2248.68542163
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.92879903 eV

  energy without entropy =     -354.96566230  energy(sigma->0) =     -354.94108679


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) : 0.2562321E+00  (-0.9820931E-01)
 number of electron     183.9999839 magnetization 
 augmentation part        5.7751058 magnetization 

 Broyden mixing:
  rms(total) = 0.13374E+00    rms(broyden)= 0.13362E+00
  rms(prec ) = 0.15149E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1272
  2.2613  1.0697  1.0697  0.7733  0.4620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -20988.04475475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       455.52312839
  PAW double counting   =     17163.21876327   -17017.74843778
  entropy T*S    EENTRO =         0.03735061
  eigenvalues    EBANDS =     -2199.49860604
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.67256689 eV

  energy without entropy =     -354.70991750  energy(sigma->0) =     -354.68501710


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




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



 eigenvalue-minimisations  :   354
 total energy-change (2. order) : 0.3951819E-01  (-0.2099252E-01)
 number of electron     183.9999840 magnetization 
 augmentation part        5.7496204 magnetization 

 Broyden mixing:
  rms(total) = 0.12806E+00    rms(broyden)= 0.12783E+00
  rms(prec ) = 0.14458E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0550
  2.2072  1.3140  0.9606  0.9606  0.4437  0.4437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21004.92976697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       455.98880403
  PAW double counting   =     17221.43489847   -17075.94582216
  entropy T*S    EENTRO =         0.03648387
  eigenvalues    EBANDS =     -2183.05763534
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.63304870 eV

  energy without entropy =     -354.66953257  energy(sigma->0) =     -354.64520999


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




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



 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.3225810E-01  (-0.1703438E-01)
 number of electron     183.9999840 magnetization 
 augmentation part        5.7693387 magnetization 

 Broyden mixing:
  rms(total) = 0.87143E-01    rms(broyden)= 0.86857E-01
  rms(prec ) = 0.10162E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1128
  2.0584  2.0584  1.0299  1.0299  0.8258  0.4552  0.3317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21013.02204561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.08021286
  PAW double counting   =     17189.64117111   -17044.11909629
  entropy T*S    EENTRO =         0.03639437
  eigenvalues    EBANDS =     -2175.05741645
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.60079060 eV

  energy without entropy =     -354.63718497  energy(sigma->0) =     -354.61292206


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) : 0.2699559E-01  (-0.2816931E-02)
 number of electron     183.9999839 magnetization 
 augmentation part        5.7550304 magnetization 

 Broyden mixing:
  rms(total) = 0.68585E-01    rms(broyden)= 0.68339E-01
  rms(prec ) = 0.81425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1645
  2.4367  2.4367  1.0512  1.0512  0.9594  0.6252  0.4546  0.3008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21030.96359749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.39008179
  PAW double counting   =     17164.59746277   -17019.02531457
  entropy T*S    EENTRO =         0.03983657
  eigenvalues    EBANDS =     -2157.45225349
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.57379501 eV

  energy without entropy =     -354.61363159  energy(sigma->0) =     -354.58707387


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) : 0.1407193E-01  (-0.3886657E-02)
 number of electron     183.9999839 magnetization 
 augmentation part        5.7640077 magnetization 

 Broyden mixing:
  rms(total) = 0.31573E-01    rms(broyden)= 0.31348E-01
  rms(prec ) = 0.41452E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1353
  2.5013  2.5013  1.0639  1.0639  0.8765  0.8765  0.5842  0.4538  0.2967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21046.67878925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.62264799
  PAW double counting   =     17130.83964133   -16985.23309392
  entropy T*S    EENTRO =         0.03544296
  eigenvalues    EBANDS =     -2141.98556160
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.55972308 eV

  energy without entropy =     -354.59516605  energy(sigma->0) =     -354.57153740


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.2501721E-02  (-0.1339820E-02)
 number of electron     183.9999839 magnetization 
 augmentation part        5.7592469 magnetization 

 Broyden mixing:
  rms(total) = 0.19635E-01    rms(broyden)= 0.19590E-01
  rms(prec ) = 0.29179E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1782
  2.6304  2.6304  1.2500  1.2500  0.9236  0.9236  0.8638  0.4538  0.5603  0.2956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21053.84930560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.70294638
  PAW double counting   =     17118.76160377   -16973.14942999
  entropy T*S    EENTRO =         0.03635518
  eigenvalues    EBANDS =     -2134.90438395
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.56222480 eV

  energy without entropy =     -354.59857998  energy(sigma->0) =     -354.57434320


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.8579051E-02  (-0.5315527E-03)
 number of electron     183.9999839 magnetization 
 augmentation part        5.7576555 magnetization 

 Broyden mixing:
  rms(total) = 0.11334E-01    rms(broyden)= 0.11329E-01
  rms(prec ) = 0.18054E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2631
  3.1894  2.6543  1.7581  1.2836  0.9446  0.9446  0.9074  0.9074  0.4538  0.5557
  0.2956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21066.59789631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.83653251
  PAW double counting   =     17101.69253515   -16956.06728506
  entropy T*S    EENTRO =         0.03594823
  eigenvalues    EBANDS =     -2122.31062778
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.57080385 eV

  energy without entropy =     -354.60675208  energy(sigma->0) =     -354.58278660


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) :-0.1114759E-01  (-0.4705234E-03)
 number of electron     183.9999839 magnetization 
 augmentation part        5.7578180 magnetization 

 Broyden mixing:
  rms(total) = 0.68796E-02    rms(broyden)= 0.68689E-02
  rms(prec ) = 0.10681E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3638
  4.4162  2.4879  2.1418  1.2431  1.0233  1.0233  0.9225  0.9225  0.8757  0.5598
  0.4538  0.2956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21077.54707675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.92915668
  PAW double counting   =     17089.12440084   -16943.48879815
  entropy T*S    EENTRO =         0.03594284
  eigenvalues    EBANDS =     -2111.47556631
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.58195145 eV

  energy without entropy =     -354.61789428  energy(sigma->0) =     -354.59393239


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.8384994E-02  (-0.2785006E-03)
 number of electron     183.9999839 magnetization 
 augmentation part        5.7582571 magnetization 

 Broyden mixing:
  rms(total) = 0.56542E-02    rms(broyden)= 0.56492E-02
  rms(prec ) = 0.75701E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3859
  5.0638  2.4159  2.4159  1.1405  1.1405  0.9699  0.9699  1.0178  0.7880  0.7880
  0.5570  0.4538  0.2956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21084.36124243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.97567415
  PAW double counting   =     17085.09197721   -16939.45065844
  entropy T*S    EENTRO =         0.03579232
  eigenvalues    EBANDS =     -2104.72186866
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.59033644 eV

  energy without entropy =     -354.62612877  energy(sigma->0) =     -354.60226722


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




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



 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.4781133E-02  (-0.5198425E-04)
 number of electron     183.9999840 magnetization 
 augmentation part        5.7582895 magnetization 

 Broyden mixing:
  rms(total) = 0.45955E-02    rms(broyden)= 0.45912E-02
  rms(prec ) = 0.59542E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3857
  5.4048  2.4642  2.4642  1.2693  1.2693  0.9607  0.9607  0.9733  0.9032  0.9032
  0.2956  0.4539  0.5494  0.5286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21086.59549512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.98658329
  PAW double counting   =     17087.77643364   -16942.13506192
  entropy T*S    EENTRO =         0.03599144
  eigenvalues    EBANDS =     -2102.50355830
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.59511758 eV

  energy without entropy =     -354.63110902  energy(sigma->0) =     -354.60711472


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) :-0.5256420E-02  (-0.2406959E-04)
 number of electron     183.9999840 magnetization 
 augmentation part        5.7579042 magnetization 

 Broyden mixing:
  rms(total) = 0.27317E-02    rms(broyden)= 0.27308E-02
  rms(prec ) = 0.38414E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5046
  6.3538  2.8947  2.4938  1.9390  1.2293  1.2293  0.9588  0.9588  0.9423  0.9423
  0.8054  0.2956  0.4539  0.5569  0.5151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21088.01839670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.99033151
  PAW double counting   =     17093.37609813   -16947.73498970
  entropy T*S    EENTRO =         0.03589499
  eigenvalues    EBANDS =     -2101.08930164
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.60037400 eV

  energy without entropy =     -354.63626899  energy(sigma->0) =     -354.61233899


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.7341135E-02  (-0.4750461E-04)
 number of electron     183.9999840 magnetization 
 augmentation part        5.7575220 magnetization 

 Broyden mixing:
  rms(total) = 0.19117E-02    rms(broyden)= 0.19091E-02
  rms(prec ) = 0.24238E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5098
  6.7590  2.9341  2.2996  2.2996  1.2007  1.2007  0.9803  0.9803  0.9872  0.9872
  0.8520  0.8520  0.2956  0.4539  0.5577  0.5174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21089.62706749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.98490324
  PAW double counting   =     17099.33865716   -16953.69756936
  entropy T*S    EENTRO =         0.03593849
  eigenvalues    EBANDS =     -2099.48256657
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.60771513 eV

  energy without entropy =     -354.64365362  energy(sigma->0) =     -354.61969463


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




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



 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.1701367E-02  (-0.6349010E-05)
 number of electron     183.9999840 magnetization 
 augmentation part        5.7576705 magnetization 

 Broyden mixing:
  rms(total) = 0.11023E-02    rms(broyden)= 0.11020E-02
  rms(prec ) = 0.15982E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5652
  7.2254  3.5419  2.3471  2.3471  1.3788  1.3788  0.9650  0.9650  0.9779  0.9779
  0.9392  0.9392  0.8043  0.2956  0.4539  0.5576  0.5143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21089.87387522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.98105127
  PAW double counting   =     17097.50975138   -16951.86796214
  entropy T*S    EENTRO =         0.03592738
  eigenvalues    EBANDS =     -2099.23429857
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.60941650 eV

  energy without entropy =     -354.64534388  energy(sigma->0) =     -354.62139229


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




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



 eigenvalue-minimisations  :   282
 total energy-change (2. order) :-0.2370585E-02  (-0.1135478E-04)
 number of electron     183.9999840 magnetization 
 augmentation part        5.7576630 magnetization 

 Broyden mixing:
  rms(total) = 0.79311E-03    rms(broyden)= 0.79286E-03
  rms(prec ) = 0.10652E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5906
  7.4488  3.9173  2.4278  2.4278  1.4691  1.4691  1.0218  1.0218  1.0052  1.0052
  0.9320  0.9320  0.9516  0.7768  0.2956  0.4539  0.5579  0.5163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21090.16439462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.97563516
  PAW double counting   =     17097.43845717   -16951.79690849
  entropy T*S    EENTRO =         0.03592941
  eigenvalues    EBANDS =     -2098.94049512
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.61178708 eV

  energy without entropy =     -354.64771650  energy(sigma->0) =     -354.62376355


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




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



 eigenvalue-minimisations  :   291
 total energy-change (2. order) :-0.1040401E-02  (-0.4175014E-05)
 number of electron     183.9999840 magnetization 
 augmentation part        5.7576891 magnetization 

 Broyden mixing:
  rms(total) = 0.50655E-03    rms(broyden)= 0.50627E-03
  rms(prec ) = 0.68942E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6628
  7.8710  4.6834  2.5570  2.5570  1.8989  1.2181  1.2181  0.9608  0.9608  1.1576
  1.0913  0.9607  0.9607  0.8377  0.8377  0.2956  0.4539  0.5578  0.5150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21090.29073634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.97459747
  PAW double counting   =     17097.20132006   -16951.55978060
  entropy T*S    EENTRO =         0.03591735
  eigenvalues    EBANDS =     -2098.81413483
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.61282748 eV

  energy without entropy =     -354.64874483  energy(sigma->0) =     -354.62479993


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




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



 eigenvalue-minimisations  :   273
 total energy-change (2. order) :-0.7120089E-03  (-0.3316932E-05)
 number of electron     183.9999840 magnetization 
 augmentation part        5.7576680 magnetization 

 Broyden mixing:
  rms(total) = 0.30555E-03    rms(broyden)= 0.30526E-03
  rms(prec ) = 0.40638E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6787
  8.0709  5.0594  2.5933  2.5933  2.1153  1.1793  1.1793  1.2313  1.2313  0.9711
  0.9711  0.9725  0.9725  0.9054  0.9054  0.7996  0.2956  0.4539  0.5578  0.5151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21090.37442868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.97351493
  PAW double counting   =     17096.66081036   -16951.01935502
  entropy T*S    EENTRO =         0.03592255
  eigenvalues    EBANDS =     -2098.72999303
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.61353949 eV

  energy without entropy =     -354.64946204  energy(sigma->0) =     -354.62551368


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




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



 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.2065175E-03  (-0.4427300E-06)
 number of electron     183.9999840 magnetization 
 augmentation part        5.7576391 magnetization 

 Broyden mixing:
  rms(total) = 0.22220E-03    rms(broyden)= 0.22213E-03
  rms(prec ) = 0.29400E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7181
  8.2982  5.3738  2.6862  2.6862  2.2060  1.5401  1.5401  1.2590  1.2590  0.2956
  0.9541  0.9541  1.0057  1.0057  0.9253  0.9253  0.8191  0.8191  0.4539  0.5578
  0.5151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21090.41557519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.97381268
  PAW double counting   =     17096.60490364   -16950.96346265
  entropy T*S    EENTRO =         0.03592199
  eigenvalues    EBANDS =     -2098.68933589
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.61374601 eV

  energy without entropy =     -354.64966800  energy(sigma->0) =     -354.62572001


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




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



 eigenvalue-minimisations  :   219
 total energy-change (2. order) :-0.1713026E-03  (-0.7405404E-06)
 number of electron     183.9999840 magnetization 
 augmentation part        5.7576316 magnetization 

 Broyden mixing:
  rms(total) = 0.22056E-03    rms(broyden)= 0.22040E-03
  rms(prec ) = 0.25312E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7187
  8.3232  5.7431  3.0602  2.4648  2.1237  2.0128  1.1685  1.1685  0.2956  1.1672
  1.1672  0.9737  0.9737  1.0094  1.0094  0.9620  0.9620  0.8831  0.8166  0.4539
  0.5578  0.5151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21090.44556045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.97367952
  PAW double counting   =     17096.45376786   -16950.81227833
  entropy T*S    EENTRO =         0.03592351
  eigenvalues    EBANDS =     -2098.65943884
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.61391731 eV

  energy without entropy =     -354.64984083  energy(sigma->0) =     -354.62589182


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




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



 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.4823004E-04  (-0.1280456E-06)
 number of electron     183.9999840 magnetization 
 augmentation part        5.7576280 magnetization 

 Broyden mixing:
  rms(total) = 0.12645E-03    rms(broyden)= 0.12637E-03
  rms(prec ) = 0.15566E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7568
  8.4604  6.0485  3.5102  2.5124  2.2689  1.9977  1.3314  1.3314  1.3142  1.3142
  0.2956  1.0923  1.0923  0.9672  0.9672  0.9313  0.9313  0.8551  0.8551  0.8034
  0.4539  0.5578  0.5151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21090.45414667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.97369359
  PAW double counting   =     17096.49019008   -16950.84868935
  entropy T*S    EENTRO =         0.03592142
  eigenvalues    EBANDS =     -2098.65092401
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.61396554 eV

  energy without entropy =     -354.64988696  energy(sigma->0) =     -354.62593935


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




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



 eigenvalue-minimisations  :   219
 total energy-change (2. order) :-0.4981229E-04  (-0.2607307E-06)
 number of electron     183.9999840 magnetization 
 augmentation part        5.7576207 magnetization 

 Broyden mixing:
  rms(total) = 0.14588E-03    rms(broyden)= 0.14570E-03
  rms(prec ) = 0.15886E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7608
  8.5835  6.3480  3.8671  2.4928  2.4928  2.0169  1.1605  1.1605  1.2271  1.2271
  1.2624  1.2624  0.9629  0.9629  0.2956  0.9369  0.9369  0.9395  0.8862  0.8862
  0.8237  0.4539  0.5578  0.5151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21090.46560312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.97363078
  PAW double counting   =     17096.47107785   -16950.82953112
  entropy T*S    EENTRO =         0.03592360
  eigenvalues    EBANDS =     -2098.63950275
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.61401536 eV

  energy without entropy =     -354.64993896  energy(sigma->0) =     -354.62598989


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




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



 eigenvalue-minimisations  :   219
 total energy-change (2. order) :-0.1584536E-04  (-0.7073872E-07)
 number of electron     183.9999840 magnetization 
 augmentation part        5.7576289 magnetization 

 Broyden mixing:
  rms(total) = 0.78163E-04    rms(broyden)= 0.78139E-04
  rms(prec ) = 0.88640E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7609
  8.6124  6.5210  3.9857  2.5257  2.5257  1.7853  1.7853  1.2009  1.2009  1.2309
  1.2309  0.2956  0.9577  0.9577  1.0987  1.0987  1.1175  0.9299  0.9299  0.8471
  0.8471  0.8117  0.4539  0.5578  0.5151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21090.47011956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.97358230
  PAW double counting   =     17096.45469134   -16950.81313457
  entropy T*S    EENTRO =         0.03592252
  eigenvalues    EBANDS =     -2098.63496264
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.61403120 eV

  energy without entropy =     -354.64995372  energy(sigma->0) =     -354.62600538


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




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



 eigenvalue-minimisations  :   219
 total energy-change (2. order) :-0.1099946E-04  (-0.6525398E-07)
 number of electron     183.9999840 magnetization 
 augmentation part        5.7576303 magnetization 

 Broyden mixing:
  rms(total) = 0.68051E-04    rms(broyden)= 0.67952E-04
  rms(prec ) = 0.75381E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7862
  8.6858  6.8788  4.3673  2.5967  2.2991  2.2991  1.9933  1.1027  1.1027  1.2470
  1.2470  0.2956  1.1946  1.1946  0.9692  0.9692  1.0807  0.9471  0.9471  0.8950
  0.8950  0.8962  0.8113  0.4539  0.5578  0.5151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21090.47270088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.97357107
  PAW double counting   =     17096.45983248   -16950.81828564
  entropy T*S    EENTRO =         0.03592253
  eigenvalues    EBANDS =     -2098.63237116
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.61404220 eV

  energy without entropy =     -354.64996473  energy(sigma->0) =     -354.62601638


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




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



 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.9511616E-05  (-0.2887703E-07)
 number of electron     183.9999840 magnetization 
 augmentation part        5.7576303 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14736.59828381
  -Hartree energ DENC   =    -21090.47570690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.97355640
  PAW double counting   =     17096.47334291   -16950.83178904
  entropy T*S    EENTRO =         0.03592253
  eigenvalues    EBANDS =     -2098.62936701
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.61405171 eV

  energy without entropy =     -354.64997424  energy(sigma->0) =     -354.62602589


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




 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 -57.6260       2 -57.6365       3 -58.0419       4 -58.4515       5 -59.4966
       6 -58.3097       7 -93.2300       8 -93.5125       9 -94.6031      10 -94.4088
      11 -93.1007      12 -94.8659      13 -94.2770      14 -93.0808      15 -92.4832
      16 -92.7917      17 -79.4825      18 -80.2514      19 -80.5228      20 -80.2665
      21 -78.6273      22 -79.7128      23 -80.4268      24 -80.4427      25 -72.5725
      26 -72.6848      27 -73.2859      28 -71.8611      29 -72.5120      30 -71.9565
      31 -41.8378      32 -41.6994      33 -43.4492      34 -41.4298      35 -41.4291
      36 -41.5192      37 -41.8517      38 -41.8686      39 -41.8095      40 -44.6781
      41 -44.6423      42 -43.9804      43 -40.8906      44 -38.4882      45 -41.2412
      46 -39.6344      47 -39.8871      48 -43.4702      49 -43.4052      50 -40.0486
      51 -40.8170      52 -42.7573      53 -42.6855      54 -41.4952      55 -41.5673
      56 -40.4165      57 -40.0711      58 -41.8848      59 -41.8417      60 -41.6700
      61 -44.7885      62 -44.9604      63 -39.3637      64 -39.7733      65 -39.5413
      66 -39.3086      67 -39.4978      68 -39.7006      69 -42.9700      70 -43.0279
      71 -42.7805      72 -42.9429
 
 
 
 E-fermi :  -4.3888     XC(G=0):  -1.0606     alpha+bet : -0.5867


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0952      2.00000
      2     -25.0436      2.00000
      3     -24.6124      2.00000
      4     -24.5606      2.00000
      5     -24.4558      2.00000
      6     -23.7721      2.00000
      7     -23.4520      2.00000
      8     -21.3507      2.00000
      9     -20.8855      2.00000
     10     -20.6933      2.00000
     11     -20.1766      2.00000
     12     -19.8913      2.00000
     13     -19.3511      2.00000
     14     -18.5924      2.00000
     15     -18.4926      2.00000
     16     -17.3454      2.00000
     17     -17.0109      2.00000
     18     -16.8580      2.00000
     19     -16.4755      2.00000
     20     -14.5326      2.00000
     21     -13.8321      2.00000
     22     -13.6306      2.00000
     23     -13.4731      2.00000
     24     -13.2100      2.00000
     25     -13.0165      2.00000
     26     -12.6953      2.00000
     27     -12.5466      2.00000
     28     -12.5105      2.00000
     29     -12.1039      2.00000
     30     -11.9352      2.00000
     31     -11.7550      2.00000
     32     -11.7034      2.00000
     33     -11.5529      2.00000
     34     -11.5389      2.00000
     35     -11.2306      2.00000
     36     -10.9664      2.00000
     37     -10.5681      2.00000
     38     -10.3672      2.00000
     39     -10.2749      2.00000
     40     -10.0737      2.00000
     41     -10.0182      2.00000
     42      -9.9372      2.00000
     43      -9.9297      2.00000
     44      -9.7474      2.00000
     45      -9.6144      2.00000
     46      -9.5764      2.00000
     47      -9.4682      2.00000
     48      -9.4566      2.00000
     49      -9.3911      2.00000
     50      -9.3171      2.00000
     51      -9.2965      2.00000
     52      -9.2113      2.00000
     53      -9.1599      2.00000
     54      -8.9333      2.00000
     55      -8.8647      2.00000
     56      -8.8283      2.00000
     57      -8.6664      2.00000
     58      -8.6296      2.00000
     59      -8.4928      2.00000
     60      -8.3554      2.00000
     61      -8.2493      2.00000
     62      -8.1524      2.00000
     63      -8.1091      2.00000
     64      -8.0105      2.00000
     65      -7.9418      2.00000
     66      -7.8557      2.00000
     67      -7.8272      2.00000
     68      -7.7063      2.00000
     69      -7.4623      2.00000
     70      -7.4582      2.00000
     71      -7.3847      2.00000
     72      -7.3424      2.00000
     73      -7.0678      2.00000
     74      -6.9776      2.00000
     75      -6.9372      2.00000
     76      -6.8363      2.00000
     77      -6.7557      2.00000
     78      -6.7243      2.00000
     79      -6.6031      2.00000
     80      -6.4942      2.00000
     81      -6.2156      2.00000
     82      -6.0951      2.00000
     83      -6.0706      2.00000
     84      -6.0051      2.00000
     85      -5.7105      2.00000
     86      -5.5401      2.00000
     87      -5.4890      2.00000
     88      -5.1406      2.00000
     89      -4.9437      2.00062
     90      -4.5823      2.04282
     91      -4.5571      1.99982
     92      -4.5403      1.95674
     93      -3.3070     -0.00000
     94      -3.2618     -0.00000
     95      -2.8380     -0.00000
     96      -2.4061     -0.00000
     97      -1.8092     -0.00000
     98      -1.3291     -0.00000
     99      -1.1749     -0.00000
    100      -0.8318     -0.00000
    101      -0.8175     -0.00000
    102      -0.6782     -0.00000
    103      -0.4429     -0.00000
    104      -0.2831     -0.00000
    105      -0.1879     -0.00000
    106      -0.1548     -0.00000
    107      -0.1143     -0.00000
    108       0.0093     -0.00000
    109       0.0687     -0.00000
    110       0.0965     -0.00000
    111       0.2574     -0.00000
    112       0.2670     -0.00000
    113       0.3701     -0.00000
    114       0.3954     -0.00000
    115       0.4044     -0.00000
    116       0.4457     -0.00000
    117       0.5133     -0.00000
    118       0.5858     -0.00000
    119       0.6165     -0.00000
    120       0.6640     -0.00000
    121       0.6958     -0.00000
    122       0.7286     -0.00000
    123       0.7854     -0.00000
    124       0.7940     -0.00000
    125       0.8444     -0.00000
    126       0.8735     -0.00000
    127       0.8861     -0.00000
    128       0.9028     -0.00000
    129       0.9277     -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
 10.184  13.542   0.001   0.003  -0.001  -0.003  -0.010   0.002
 13.542  18.006   0.001   0.004  -0.001  -0.004  -0.013   0.003
  0.001   0.001  -4.318   0.002  -0.003   8.449  -0.003   0.005
  0.003   0.004   0.002  -4.316   0.001  -0.003   8.444  -0.001
 -0.001  -0.001  -0.003   0.001  -4.311   0.005  -0.001   8.436
 -0.003  -0.004   8.449  -0.003   0.005 -18.666   0.005  -0.010
 -0.010  -0.013  -0.003   8.444  -0.001   0.005 -18.658   0.003
  0.002   0.003   0.005  -0.001   8.436  -0.010   0.003 -18.641
 total augmentation occupancy for first ion, spin component:           1
  7.385  -3.150   0.076   0.172  -0.016   0.011   0.027  -0.002
 -3.150   1.371  -0.058  -0.142   0.019  -0.006  -0.015   0.001
  0.076  -0.058   1.589  -0.006  -0.010   0.138  -0.004   0.006
  0.172  -0.142  -0.006   1.597   0.012  -0.004   0.133  -0.001
 -0.016   0.019  -0.010   0.012   1.640   0.006  -0.001   0.127
  0.011  -0.006   0.138  -0.004   0.006   0.012  -0.001   0.001
  0.027  -0.015  -0.004   0.133  -0.001  -0.001   0.011  -0.000
 -0.002   0.001   0.006  -0.001   0.127   0.001  -0.000   0.010


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    12.76275    12.76275    12.76275
  Ewald    3797.94320  4381.47090  6557.17179   515.37781  -575.72632  1158.53718
  Hartree  5860.37171  6567.07117  8663.03745   443.50174  -532.39541  1106.18477
  E(xc)    -712.66540  -713.24663  -711.81449    -0.28899    -0.63628    -0.38496
  Local  -11646.94100-12948.13832-17170.49829  -960.81023  1081.75752 -2270.58061
  n-local   -46.68826   -43.71780   -46.74883     4.19468     5.60971     2.27017
  augment     8.96564     9.50926     7.65636    -0.55307     1.15068    -0.38890
  Kinetic  2705.43215  2713.79056  2651.68806     7.21247    18.16709     9.53022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -20.8192238    -20.4981080    -36.7452111      8.6344103     -2.0730129      5.1678814
  in kB       -3.7062320     -3.6490671     -6.5413716      1.5370952     -0.3690371      0.9199847
  external PRESSURE =      -4.6322236 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
 -----------------------------------------------------------------------------------------------
   0.121E+03 -.298E+02 -.112E+03   -.121E+03 0.288E+02 0.109E+03   -.714E+00 0.103E+01 0.320E+01   0.111E-05 -.489E-05 0.396E-04
   0.705E+02 0.193E+03 0.223E+02   -.701E+02 -.190E+03 -.218E+02   -.365E+00 -.287E+01 -.331E+00   -.580E-05 -.235E-04 -.429E-04
   0.166E+03 0.115E+03 0.276E+02   -.164E+03 -.112E+03 -.273E+02   -.178E+01 -.257E+01 -.234E+00   0.317E-04 0.479E-05 -.764E-05
   -.203E+03 -.403E+02 -.535E+02   0.207E+03 0.467E+02 0.540E+02   -.173E+01 -.142E+01 -.105E+00   -.351E-04 0.827E-05 -.669E-04
   0.672E+01 -.323E+02 -.168E+03   -.924E+00 0.334E+02 0.164E+03   -.719E+01 -.177E+01 0.304E+01   0.331E-06 0.104E-03 -.198E-04
   0.587E+02 -.132E+03 -.497E+02   -.578E+02 0.130E+03 0.489E+02   -.611E+00 0.176E+01 0.973E+00   0.677E-06 -.644E-04 0.510E-04
   0.104E+03 0.749E+02 -.399E+01   -.107E+03 -.759E+02 0.290E+01   0.260E+01 0.799E+00 0.613E+00   -.349E-05 0.407E-05 -.727E-04
   0.132E+03 0.266E+02 -.127E+02   -.132E+03 -.291E+02 0.153E+02   -.327E-01 0.239E+01 -.255E+01   0.109E-03 -.325E-04 0.140E-04
   -.702E+02 -.158E+03 -.307E+02   0.670E+02 0.156E+03 0.385E+02   0.167E+01 0.183E+00 -.359E+01   -.352E-04 0.927E-04 -.719E-04
   -.659E+02 0.696E+02 0.115E+03   0.696E+02 -.679E+02 -.115E+03   0.215E+00 0.640E+00 0.352E+01   -.987E-04 0.321E-04 -.805E-04
   -.284E+01 0.150E+03 -.105E+03   0.267E+01 -.153E+03 0.105E+03   -.457E-01 0.114E+01 0.120E+01   -.700E-04 -.595E-05 -.335E-04
   -.831E+02 -.105E+01 -.154E+02   0.909E+02 0.829E+01 0.138E+02   -.171E+02 -.165E+02 -.564E+00   0.457E-04 0.712E-04 -.803E-04
   -.249E+02 -.816E+02 -.418E+02   0.256E+02 0.845E+02 0.416E+02   -.186E+00 -.315E+01 -.295E+00   -.118E-03 -.154E-03 -.866E-04
   -.174E+03 0.107E+03 0.605E+02   0.178E+03 -.109E+03 -.629E+02   -.460E+01 0.178E+01 0.895E+00   0.542E-04 -.111E-04 -.394E-04
   0.415E+02 0.103E+03 0.925E+02   -.438E+02 -.102E+03 -.936E+02   0.183E+01 -.182E+01 -.525E+00   0.208E-04 0.287E-04 0.411E-04
   0.691E+02 0.111E+03 -.782E+02   -.704E+02 -.110E+03 0.828E+02   -.354E+00 -.142E+01 -.727E+01   0.433E-04 -.318E-04 -.630E-04
   -.249E+02 -.178E+02 0.280E+03   0.600E+02 0.108E+02 -.293E+03   -.356E+02 0.702E+01 0.126E+02   0.131E-03 -.107E-04 -.439E-04
   0.109E+03 -.775E+02 -.173E+03   -.118E+03 0.784E+02 0.194E+03   0.932E+01 -.175E+00 -.218E+02   -.432E-04 0.317E-04 -.574E-04
   0.899E+02 -.128E+03 0.245E+03   -.554E+02 0.124E+03 -.244E+03   -.350E+02 0.475E+01 -.225E+01   0.106E-03 -.115E-03 -.445E-04
   0.259E+03 -.228E+03 -.602E+02   -.244E+03 0.261E+03 0.539E+02   -.155E+02 -.332E+02 0.648E+01   0.145E-04 -.148E-03 0.141E-03
   0.855E+02 -.259E+02 0.153E+03   -.109E+03 0.986E+01 -.143E+03   0.273E+02 0.184E+02 -.105E+02   0.733E-04 0.895E-04 -.378E-04
   -.193E+03 0.324E+02 0.872E+01   0.192E+03 -.272E+02 -.430E+01   0.180E+01 -.192E+01 -.389E+01   0.651E-04 0.127E-04 -.147E-03
   -.663E+02 -.823E+02 0.257E+03   0.575E+02 0.463E+02 -.262E+03   0.911E+01 0.362E+02 0.506E+01   -.831E-05 -.278E-03 -.140E-04
   -.288E+03 -.211E+03 0.664E+01   0.315E+03 0.204E+03 -.350E+02   -.277E+02 0.676E+01 0.279E+02   -.185E-03 -.116E-03 0.204E-03
   -.587E+02 0.715E+02 -.345E+02   0.588E+02 -.727E+02 0.361E+02   0.125E+01 0.289E+01 -.530E+01   -.144E-03 0.299E-04 0.206E-04
   0.811E+02 0.402E+02 -.210E+03   -.802E+02 -.580E+02 0.216E+03   -.142E+00 0.173E+02 -.688E+01   -.102E-03 0.106E-03 -.310E-04
   -.624E+02 -.157E+03 0.201E+03   0.669E+02 0.161E+03 -.215E+03   -.755E+01 -.298E+01 0.187E+02   -.368E-04 0.303E-04 0.357E-04
   -.373E+02 0.101E+03 0.764E+01   0.353E+02 -.993E+02 -.578E+01   0.288E+01 -.354E+00 0.776E+00   0.557E-04 -.136E-04 -.375E-04
   -.836E+02 0.922E+02 -.202E+03   0.762E+02 -.960E+02 0.205E+03   0.975E+01 0.385E+01 -.772E+00   0.380E-04 -.454E-04 -.982E-04
   -.687E+02 0.179E+03 0.107E+03   0.521E+02 -.180E+03 -.115E+03   0.156E+02 0.232E+01 0.780E+01   0.108E-04 0.762E-04 0.461E-04
   0.477E+02 0.286E+02 -.739E+02   -.493E+02 -.313E+02 0.781E+02   0.154E+01 0.271E+01 -.424E+01   0.235E-05 0.164E-04 0.230E-05
   0.134E+02 -.751E+02 -.440E+02   -.121E+02 0.797E+02 0.457E+02   -.133E+01 -.477E+01 -.172E+01   -.418E-05 -.204E-04 0.109E-04
   0.490E+02 -.510E+02 0.790E+02   -.544E+02 0.547E+02 -.826E+02   0.562E+01 -.393E+01 0.375E+01   0.421E-04 -.315E-04 0.134E-04
   0.300E+02 0.659E+02 -.504E+02   -.308E+02 -.683E+02 0.554E+02   0.780E+00 0.242E+01 -.483E+01   0.559E-05 0.240E-05 -.238E-04
   -.320E+02 0.641E+02 0.328E+02   0.367E+02 -.660E+02 -.348E+02   -.464E+01 0.200E+01 0.195E+01   -.220E-04 -.377E-05 -.221E-05
   0.534E+02 0.602E+02 0.414E+02   -.573E+02 -.619E+02 -.449E+02   0.392E+01 0.165E+01 0.333E+01   0.204E-04 -.515E-06 -.636E-06
   0.748E+02 0.139E+02 0.473E+02   -.787E+02 -.133E+02 -.510E+02   0.390E+01 -.632E+00 0.366E+01   -.189E-04 0.273E-05 -.333E-04
   0.600E+02 0.403E+02 -.477E+02   -.622E+02 -.420E+02 0.521E+02   0.229E+01 0.168E+01 -.449E+01   -.123E-04 -.314E-05 0.405E-04
   0.686E+01 0.691E+02 0.275E+02   -.371E+01 -.731E+02 -.292E+02   -.317E+01 0.403E+01 0.170E+01   0.332E-04 -.255E-04 -.219E-04
   0.702E+02 -.554E+02 0.935E+02   -.745E+02 0.585E+02 -.986E+02   0.463E+01 -.338E+01 0.545E+01   0.203E-04 -.220E-04 -.970E-05
   0.116E+03 0.158E+01 -.439E+02   -.123E+03 -.341E+01 0.469E+02   0.720E+01 0.192E+01 -.315E+01   -.442E-04 -.259E-04 0.462E-04
   -.208E+02 -.149E+02 -.444E+01   0.239E+02 0.151E+02 0.119E+01   -.821E+00 0.761E+00 -.967E+00   -.101E-04 0.390E-04 -.626E-04
   -.253E+01 -.595E+02 -.363E+02   0.297E+01 0.614E+02 0.376E+02   -.237E+00 -.222E+01 -.198E+01   -.986E-05 0.203E-04 0.189E-05
   -.859E+01 0.613E-01 -.355E+01   0.767E+01 -.425E+00 0.230E+01   -.676E+00 -.184E+00 -.615E+00   0.126E-04 0.621E-05 0.284E-05
   -.999E+01 0.304E+02 0.396E+02   0.998E+01 -.312E+02 -.401E+02   -.119E+01 0.138E+01 0.158E+01   -.134E-04 -.742E-05 -.777E-05
   0.268E+02 0.612E+02 -.749E+01   -.284E+02 -.632E+02 0.692E+01   0.175E+01 0.200E+01 0.120E+01   -.130E-04 -.986E-05 -.119E-04
   -.183E+02 0.364E+02 -.311E+02   0.204E+02 -.373E+02 0.319E+02   -.255E+01 0.121E+01 -.965E+00   -.157E-04 -.476E-05 -.127E-04
   0.839E+02 -.241E+02 -.239E+02   -.916E+02 0.271E+02 0.221E+02   0.686E+01 -.277E+01 0.169E+01   -.393E-04 0.267E-04 -.246E-05
   -.230E+02 -.484E+02 -.744E+02   0.270E+02 0.534E+02 0.792E+02   -.361E+01 -.476E+01 -.447E+01   -.126E-04 0.372E-04 0.791E-05
   -.175E+02 -.246E+02 0.168E+02   0.166E+02 0.232E+02 -.169E+02   -.484E+00 -.669E+00 0.269E-01   -.210E-04 0.317E-04 -.170E-04
   0.172E+02 -.649E+02 0.589E+01   -.158E+02 0.649E+02 -.799E+01   0.894E+00 -.420E+00 -.184E+00   0.318E-04 -.976E-05 -.244E-04
   -.181E+02 -.230E+02 -.620E+02   0.184E+02 0.244E+02 0.658E+02   0.150E+01 -.460E+00 -.293E+01   0.556E-05 0.212E-04 -.176E-04
   -.993E+02 0.614E+01 -.639E+01   0.105E+03 -.639E+01 0.633E+01   -.555E+01 0.848E+00 0.269E+00   -.377E-05 -.313E-05 -.178E-04
   -.214E+02 -.276E+02 0.874E+02   0.215E+02 0.280E+02 -.875E+02   -.179E+01 -.227E+01 0.363E+01   0.254E-04 0.269E-04 -.823E-05
   0.436E+01 -.208E+02 -.667E+02   -.458E+01 0.207E+02 0.666E+02   0.753E+00 -.881E+00 -.330E+01   -.411E-05 0.321E-04 0.120E-05
   -.418E+02 0.698E+01 -.446E+02   0.409E+02 -.564E+01 0.448E+02   -.190E+00 0.289E+00 0.810E-01   0.113E-04 -.230E-06 -.198E-04
   0.349E+02 -.158E+02 -.173E+02   -.336E+02 0.155E+02 0.188E+02   0.627E+00 -.130E-01 0.545E+00   -.311E-05 0.233E-04 -.913E-05
   0.142E+02 -.793E+02 0.151E+02   -.142E+02 0.838E+02 -.171E+02   0.349E+00 -.478E+01 0.204E+01   -.182E-05 -.210E-04 0.160E-04
   0.727E+01 -.364E+02 -.697E+02   -.710E+01 0.371E+02 0.749E+02   -.776E-01 -.702E+00 -.530E+01   0.324E-05 -.439E-05 0.296E-04
   0.637E+02 -.114E+02 0.237E+01   -.682E+02 0.893E+01 -.352E+01   0.488E+01 0.213E+01 0.107E+01   -.796E-05 -.163E-04 0.580E-05
   -.226E+02 -.852E+02 0.911E+02   0.237E+02 0.916E+02 -.966E+02   -.108E+01 -.623E+01 0.543E+01   -.907E-05 -.923E-04 0.397E-04
   -.300E+02 -.832E+02 -.806E+02   0.299E+02 0.887E+02 0.878E+02   0.262E+00 -.509E+01 -.683E+01   -.268E-04 0.439E-04 0.123E-03
   -.418E+02 0.122E+02 0.537E+02   0.423E+02 -.124E+02 -.558E+02   -.452E+00 0.293E-01 0.277E+01   0.206E-04 0.838E-05 -.145E-05
   -.714E+02 0.305E+02 -.165E+02   0.741E+02 -.319E+02 0.183E+02   -.254E+01 0.732E+00 -.176E+01   0.214E-04 -.690E-05 -.138E-04
   0.342E+02 0.446E+02 0.999E+00   -.368E+02 -.460E+02 -.214E-01   0.262E+01 0.131E+01 -.908E+00   -.762E-05 -.598E-05 0.341E-05
   0.422E+01 -.146E+01 0.523E+02   -.474E+01 0.307E+01 -.545E+02   0.552E+00 -.176E+01 0.237E+01   0.654E-05 0.342E-05 0.717E-05
   0.293E+02 -.804E+01 -.291E+02   -.313E+02 0.992E+01 0.294E+02   0.218E+01 -.205E+01 -.594E+00   0.413E-05 -.118E-05 -.859E-05
   0.157E+02 0.575E+02 -.232E+02   -.166E+02 -.599E+02 0.235E+02   0.115E+01 0.269E+01 -.199E+00   0.532E-05 -.147E-04 -.112E-04
   -.198E+02 -.533E+02 -.593E+02   0.205E+02 0.601E+02 0.615E+02   -.669E+00 -.683E+01 -.212E+01   0.358E-05 -.449E-05 -.154E-04
   -.754E+02 0.564E+02 -.501E+02   0.802E+02 -.597E+02 0.519E+02   -.537E+01 0.369E+01 -.208E+01   0.166E-04 -.194E-04 -.161E-04
   -.718E+02 0.787E+01 0.645E+02   0.775E+02 -.584E+01 -.695E+02   -.534E+01 -.198E+01 0.474E+01   0.157E-04 0.209E-04 0.338E-05
   -.361E+02 0.843E+02 -.330E+02   0.385E+02 -.908E+02 0.383E+02   -.207E+01 0.574E+01 -.465E+01   0.349E-05 0.126E-04 0.188E-04
 -----------------------------------------------------------------------------------------------
   0.625E+02 -.214E+02 -.149E+02   0.924E-13 0.227E-12 -.284E-13   -.625E+02 0.214E+02 0.149E+02   -.744E-04 -.311E-03 -.578E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.88448     10.48767      5.24112        -0.029568     -0.024318      0.092526
      8.46020      7.86693      4.53482         0.055615      0.074334      0.107471
      4.55744      9.06335      3.76713         0.030384     -0.025432     -0.002423
     19.82358     13.02251      6.94940         2.178799      4.900047      0.348534
     17.89439     12.00749      8.70197        -1.394142     -0.730090     -0.812321
     17.44136     15.54430      6.91855         0.367997     -0.153724      0.090248
      8.46926      9.73309      4.61502        -0.553885     -0.214692     -0.474821
      5.50918     10.65500      4.03079        -0.169263     -0.126413      0.045768
     11.13267     10.73342      5.68917        -1.529240     -1.881079      4.224853
     12.96285      9.00914      4.71470         3.902739      2.322956      3.232959
     11.57644      8.30897      7.69084        -0.215129     -1.329030      0.589135
     18.79768     11.81530      6.72198        -9.350366     -9.263904     -2.171685
     19.02101     14.66447      6.21963         0.463277     -0.188845     -0.527939
     18.71213      8.44366      6.20372        -0.166634     -0.294582     -1.420245
     16.69642      6.47140      5.14792        -0.399259     -0.834700     -1.674184
     16.57688      7.36383      8.11541        -1.672161     -0.591104     -2.587649
      8.86231     10.31503      3.11975        -0.533286     -0.007382     -0.050099
      9.54674     10.27217      5.73552         0.534027      0.742045     -0.206429
      6.24842     11.23495      2.64480        -0.463633      0.195775     -0.461285
      4.44198     11.83465      4.48398        -0.636436      0.241224      0.186666
     17.28728     11.87968      5.23335         4.097649      2.321473     -0.817121
     18.74190     10.03972      6.56020         0.457215      3.255128      0.528964
     18.79751     14.34854      4.58348         0.293087      0.166164      0.561721
     20.36183     15.64811      6.41438        -0.455416      0.047278     -0.431612
     11.84519      9.20963      6.26708         1.320688      1.767055     -3.679331
     10.75540      9.11272      9.00575         0.695031     -0.613901     -0.752872
     11.52418     11.56349      3.31094        -2.973543      0.391235      4.348944
     17.26525      7.44539      6.40789         0.833907      1.321678      2.636606
     17.66401      7.73530      9.28609         2.389020      0.033552      1.989619
     17.69688      5.16958      4.49339        -1.064333      1.241919      0.079280
      6.55459      9.91387      6.12317        -0.071398      0.049200      0.018827
      7.16557     11.49985      5.59520        -0.101549     -0.143735     -0.047580
      8.13509     10.80887      2.66980         0.211305     -0.169696      0.156671
      8.29533      7.39160      5.50818        -0.038213     -0.013770      0.159354
      9.40538      7.47166      4.13807         0.048954      0.047199     -0.071607
      7.65736      7.54360      3.86067        -0.067246     -0.069753     -0.107060
      3.76201      9.20212      3.02070        -0.034225     -0.042923     -0.042640
      4.08405      8.72832      4.70699         0.040296      0.047309     -0.066151
      5.20965      8.24729      3.42277        -0.009725     -0.004762     -0.031672
      5.65139     11.64585      1.97948         0.409327     -0.228997      0.380382
      3.58032     11.57241      4.86102         0.347571      0.087479     -0.162521
     11.56394     11.09178      4.36531         2.218543      0.955926     -4.214423
     11.27273     11.88336      6.68533         0.199603     -0.358454     -0.744913
     14.59824      9.15058      6.08407        -1.594787     -0.547487     -1.854951
     13.63881      8.00155      3.64148        -1.194315      0.512183      1.026813
     10.65268      7.24540      7.12214         0.142200      0.033028      0.622460
     12.87484      7.70288      8.20081        -0.425790      0.302472     -0.114177
      9.85642      9.48890      8.77518        -0.853199      0.267703     -0.099790
     11.24577      9.76653      9.59460         0.383793      0.249912      0.309591
     13.89996     11.04876      4.57230        -1.393122     -2.073378     -0.040176
     10.13346     12.05157      4.22963         2.299766     -0.424421     -2.291413
     19.08240     12.89672      7.94660         1.803935      0.942980      0.832379
     20.89937     12.87303      6.90415         0.231086      0.605021      0.210812
     17.75382     12.43778      4.36382        -1.685898     -1.854611      3.512417
     17.60629     12.34478      9.90164         0.538211     -0.955235     -3.431514
     19.08106      9.96248      8.61398        -1.096481      1.631997      0.279756
     16.37370     12.04496      7.48037         1.942207     -0.304184      2.081382
     17.39609     16.56378      6.47338         0.286538     -0.293944      0.020763
     17.47914     15.68883      8.01355         0.096361     -0.070355     -0.093446
     16.45429     15.09793      6.69489         0.436460     -0.313352     -0.082018
     18.92560     15.09124      3.97538        -0.011073      0.150064     -0.102716
     20.30574     16.21348      7.19056         0.119438      0.443738      0.332422
     18.97515      8.37151      4.68595         0.016348     -0.172701      0.671635
     19.87444      8.03928      7.01126         0.164114     -0.649856      0.113826
     15.43337      5.82913      5.61841         0.042378     -0.024422      0.069640
     16.42840      7.33956      3.94903         0.030928     -0.158770      0.098611
     15.50057      8.37791      8.39259         0.099921     -0.170211     -0.385540
     16.00853      5.95877      8.22199         0.245814      0.366058      0.048005
     17.76405      8.70605      9.58581        -0.005505      0.011221      0.049076
     18.48007      7.17817      9.59108        -0.565991      0.356595     -0.306456
     18.43611      5.43991      3.86433         0.398794      0.047845     -0.261270
     17.97970      4.43453      5.10266         0.381483     -0.805581      0.563936
 -----------------------------------------------------------------------------------
    total drift:                                0.015615     -0.009092     -0.003437


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -354.6140517127 eV

  energy  without entropy=     -354.6499742410  energy(sigma->0) =     -354.62602589
 


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




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



volume of typ            1:     0.1 %

volume of typ            2:     0.6 %

volume of typ            3:     0.1 %

volume of typ            4:     0.1 %

volume of typ            5:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.673   1.505   0.013   2.191
    2        0.672   1.509   0.017   2.199
    3        0.671   1.504   0.017   2.192
    4        0.692   1.521   0.015   2.228
    5        0.732   1.068   0.004   1.803
    6        0.668   1.472   0.016   2.157
    7        0.672   0.976   0.340   1.989
    8        0.674   0.973   0.328   1.975
    9        0.681   0.893   0.276   1.850
   10        0.701   0.728   0.074   1.502
   11        0.679   0.969   0.236   1.884
   12        0.694   0.805   0.264   1.763
   13        0.662   0.896   0.290   1.849
   14        0.669   0.939   0.269   1.878
   15        0.679   0.985   0.244   1.909
   16        0.682   0.982   0.240   1.904
   17        1.247   2.942   0.010   4.200
   18        1.248   2.957   0.006   4.211
   19        1.243   2.943   0.010   4.196
   20        1.244   2.947   0.010   4.202
   21        1.280   2.719   0.005   4.005
   22        1.239   2.923   0.004   4.166
   23        1.246   2.940   0.010   4.196
   24        1.249   2.939   0.011   4.200
   25        0.986   2.123   0.006   3.116
   26        0.970   2.229   0.015   3.214
   27        1.121   1.683   0.007   2.811
   28        0.976   2.174   0.006   3.157
   29        0.966   2.260   0.013   3.240
   30        0.969   2.230   0.015   3.214
   31        0.159   0.002   0.000   0.161
   32        0.157   0.002   0.000   0.160
   33        0.146   0.006   0.000   0.152
   34        0.163   0.002   0.000   0.165
   35        0.161   0.002   0.000   0.164
   36        0.163   0.002   0.000   0.165
   37        0.162   0.002   0.000   0.164
   38        0.161   0.002   0.000   0.163
   39        0.161   0.002   0.000   0.164
   40        0.150   0.005   0.000   0.156
   41        0.153   0.006   0.000   0.159
   42        0.166   0.003   0.000   0.170
   43        0.143   0.001   0.000   0.144
   44        0.112   0.000   0.000   0.112
   45        0.127   0.001   0.000   0.127
   46        0.150   0.001   0.000   0.150
   47        0.147   0.001   0.000   0.147
   48        0.166   0.004   0.000   0.170
   49        0.163   0.004   0.000   0.168
   50        0.100   0.000   0.000   0.100
   51        0.103   0.000   0.000   0.103
   52        0.132   0.003   0.000   0.135
   53        0.156   0.002   0.000   0.159
   54        0.122   0.003   0.000   0.124
   55        0.126   0.001   0.000   0.127
   56        0.098   0.000   0.000   0.098
   57        0.099   0.000   0.000   0.099
   58        0.159   0.002   0.000   0.161
   59        0.161   0.002   0.000   0.163
   60        0.159   0.002   0.000   0.161
   61        0.155   0.006   0.000   0.161
   62        0.158   0.006   0.000   0.164
   63        0.147   0.001   0.000   0.148
   64        0.154   0.001   0.000   0.155
   65        0.152   0.001   0.000   0.152
   66        0.150   0.001   0.000   0.151
   67        0.149   0.001   0.000   0.150
   68        0.148   0.001   0.000   0.149
   69        0.157   0.004   0.000   0.161
   70        0.156   0.004   0.000   0.160
   71        0.164   0.004   0.000   0.168
   72        0.168   0.004   0.000   0.172
--------------------------------------------------
tot          33.07   53.83    2.78   89.68
 

 total amount of memory used by VASP MPI-rank0   563020. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7988. 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):      680.068
                            User time (sec):      604.984
                          System time (sec):       75.084
                         Elapsed time (sec):      681.677
  
                   Maximum memory used (kb):     1305780.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       366238
                          Major page faults:            0
                 Voluntary context switches:        13492