iterations/neb0_image08_iter15_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  01:22:56
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


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

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Si 05Jan2001                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 25.13
 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry 
 Optimized for a Real-space Cutoff    1.30 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.053   115.676    0.49E-03    0.72E-03    0.18E-06
   0      8    10.053    87.132    0.49E-03    0.71E-03    0.18E-06
   1      7    10.053     4.429    0.32E-03    0.31E-03    0.18E-06
   1      7    10.053     2.733    0.23E-03    0.19E-03    0.20E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.23 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    10.119   159.560    0.56E-04    0.22E-03    0.45E-07
   0      7    10.119   115.863    0.56E-04    0.21E-03    0.45E-07
   1      7    10.119    88.339    0.34E-03    0.49E-03    0.11E-06
   1      7    10.119    48.592    0.33E-03    0.48E-03    0.11E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    20.381    0.22E-03    0.32E-03    0.29E-06
   0      8    10.150    15.268    0.23E-03    0.35E-03    0.30E-06
   1      8    10.150     5.964    0.46E-03    0.53E-03    0.21E-06
   1      8    10.150     5.382    0.38E-03    0.45E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 25.13
 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry 
 Optimized for a Real-space Cutoff    1.65 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    10.053    79.467    0.76E-04    0.72E-04    0.56E-06
   0     10    10.053    66.151    0.76E-04    0.72E-04    0.55E-06
   1     10    10.053     8.350    0.25E-03    0.92E-03    0.41E-05
   1     10    10.053     5.531    0.27E-03    0.10E-02    0.45E-05
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.26 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.50E-03    0.23E-03    0.29E-06
   0      8     9.919    12.209    0.48E-03    0.23E-03    0.28E-06
   1      7     9.919     4.655    0.17E-03    0.75E-03    0.30E-06
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0288 (will be added to EATOM!!)
  PAW_PBE Si 05Jan2001                  :
 energy of atom  2       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  3       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  4       EATOM= -264.5486
 kinetic energy error for atom=    0.0736 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  5       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: No title
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.221  0.526  0.336-  31 1.10  32 1.10   8 1.86   7 1.89
   2  0.273  0.396  0.287-  34 1.10  35 1.10  36 1.10   7 1.87
   3  0.143  0.455  0.237-  39 1.10  37 1.10  38 1.10   8 1.87
   4  0.640  0.640  0.477-  53 1.10  52 1.10  13 1.86  12 1.86
   5  0.547  0.584  0.484-  56 1.09  55 1.09  57 1.10  12 1.83
   6  0.589  0.777  0.477-  60 1.10  58 1.10  59 1.10  13 1.87
   7  0.275  0.489  0.294-  18 1.65  17 1.65   2 1.87   1 1.89
   8  0.174  0.534  0.254-  20 1.67  19 1.68   1 1.86   3 1.87
   9  0.366  0.538  0.370-  42 1.49  43 1.49  18 1.65  25 1.75
  10  0.454  0.472  0.368-  45 1.47  44 1.50  25 1.72  27 1.74
  11  0.381  0.421  0.495-  47 1.49  46 1.49  26 1.72  25 1.75
  12  0.601  0.577  0.430-  22 1.64  21 1.66   5 1.83   4 1.86
  13  0.637  0.727  0.432-  24 1.67  23 1.68   4 1.86   6 1.87
  14  0.630  0.423  0.426-  64 1.49  63 1.50  22 1.64  28 1.73
  15  0.565  0.322  0.355-  65 1.49  66 1.49  30 1.72  28 1.76
  16  0.560  0.368  0.550-  67 1.49  68 1.49  29 1.72  28 1.76
  17  0.287  0.522  0.196-  33 0.98   7 1.65
  18  0.315  0.509  0.365-   9 1.65   7 1.65
  19  0.199  0.560  0.160-  40 0.97   8 1.68
  20  0.139  0.595  0.281-  41 0.97   8 1.67
  21  0.597  0.585  0.320-  54 0.98  12 1.66
  22  0.620  0.501  0.453-  12 1.64  14 1.64
  23  0.633  0.716  0.322-  61 0.97  13 1.68
  24  0.685  0.768  0.448-  62 0.97  13 1.67
  25  0.401  0.475  0.412-  10 1.72   9 1.75  11 1.75
  26  0.352  0.459  0.580-  49 1.02  48 1.02  11 1.72
  27  0.472  0.554  0.368-  51 1.02  50 1.02  10 1.74
  28  0.585  0.371  0.444-  14 1.73  15 1.76  16 1.76
  29  0.595  0.387  0.637-  69 1.02  70 1.02  16 1.72
  30  0.600  0.259  0.318-  71 1.02  72 1.02  15 1.72
  31  0.209  0.497  0.394-   1 1.10
  32  0.229  0.577  0.360-   1 1.10
  33  0.262  0.542  0.165-  17 0.98
  34  0.268  0.373  0.352-   2 1.10
  35  0.305  0.377  0.260-   2 1.10
  36  0.246  0.379  0.242-   2 1.10
  37  0.116  0.461  0.187-   3 1.10
  38  0.127  0.437  0.299-   3 1.10
  39  0.165  0.415  0.213-   3 1.10
  40  0.180  0.583  0.117-  19 0.97
  41  0.111  0.583  0.308-  20 0.97
  42  0.383  0.558  0.280-   9 1.49
  43  0.365  0.597  0.431-   9 1.49
  44  0.480  0.422  0.423-  10 1.50
  45  0.458  0.455  0.273-  10 1.47
  46  0.349  0.372  0.454-  11 1.49
  47  0.420  0.387  0.533-  11 1.49
  48  0.320  0.475  0.569-  26 1.02
  49  0.368  0.489  0.624-  26 1.02
  50  0.499  0.568  0.331-  27 1.02
  51  0.477  0.576  0.429-  27 1.02
  52  0.635  0.641  0.550-   4 1.10
  53  0.674  0.621  0.465-   4 1.10
  54  0.610  0.627  0.298-  21 0.98
  55  0.544  0.573  0.555-   5 1.09
  56  0.528  0.544  0.453-   5 1.09
  57  0.529  0.631  0.469-   5 1.10
  58  0.589  0.828  0.448-   6 1.10
  59  0.591  0.783  0.550-   6 1.10
  60  0.557  0.753  0.462-   6 1.10
  61  0.641  0.753  0.284-  23 0.97
  62  0.685  0.803  0.493-  24 0.97
  63  0.642  0.419  0.329-  14 1.50
  64  0.669  0.403  0.480-  14 1.49
  65  0.523  0.290  0.388-  15 1.49
  66  0.557  0.365  0.276-  15 1.49
  67  0.523  0.417  0.557-  16 1.49
  68  0.543  0.299  0.562-  16 1.49
  69  0.602  0.435  0.652-  29 1.02
  70  0.622  0.358  0.650-  29 1.02
  71  0.625  0.271  0.274-  30 1.02
  72  0.610  0.222  0.359-  30 1.02
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =    15.0000000000
 B/A-ratio  =     1.3333333333
 C/A-ratio  =     2.0000000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   0.0000000000, -15.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (  30.0000000000,   0.0000000000,   0.0000000000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    9000.0000

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

  length of vectors
    30.000000000 20.000000000 15.000000000     0.033333333  0.050000000  0.066666667

  position of ions in fractional coordinates (direct lattice)
     0.220937310  0.525811620  0.335520420
     0.272907170  0.395631600  0.286658900
     0.142697730  0.454581260  0.236774410
     0.639759070  0.640274830  0.477057820
     0.546573730  0.584282730  0.484033810
     0.589335980  0.777114390  0.477016190
     0.274890930  0.488816070  0.293723400
     0.174267200  0.534282280  0.254493690
     0.366326720  0.538014640  0.369649280
     0.453794820  0.471901990  0.368160380
     0.380533970  0.420981660  0.494651480
     0.601245520  0.576701380  0.430237310
     0.636968840  0.726678430  0.432304040
     0.630048250  0.423388380  0.425712910
     0.565331670  0.321881330  0.355285590
     0.559989810  0.368028290  0.549995250
     0.287451370  0.521895540  0.195897010
     0.314828630  0.509199900  0.364608690
     0.198759840  0.560218350  0.160250190
     0.138897900  0.595346510  0.281439540
     0.596980390  0.584598820  0.320340350
     0.619530340  0.501338210  0.453399530
     0.632624140  0.715836370  0.321796500
     0.684520130  0.768075150  0.447954690
     0.400626160  0.474878790  0.411737900
     0.351524950  0.458680210  0.579720450
     0.471851990  0.554340060  0.368277480
     0.584741610  0.371433190  0.443856700
     0.595353480  0.386787170  0.636987050
     0.600164840  0.259329850  0.317751470
     0.209329550  0.497185970  0.393978910
     0.228788170  0.576642890  0.359675250
     0.261939210  0.542022220  0.165126200
     0.267748110  0.372649080  0.352490810
     0.304620670  0.376588270  0.259909060
     0.246130670  0.378537530  0.241972590
     0.116186100  0.460777200  0.186708090
     0.127160670  0.436833870  0.298964340
     0.165103160  0.414775640  0.213151430
     0.180234220  0.583226120  0.117011520
     0.110511450  0.583046260  0.307522880
     0.382674270  0.557993560  0.279931000
     0.365221660  0.596810230  0.430765490
     0.479532330  0.422048020  0.422574520
     0.457656270  0.455471660  0.272704530
     0.349260950  0.371789440  0.453888360
     0.420178620  0.386695070  0.533303870
     0.319975370  0.475185170  0.568591110
     0.367543090  0.489081430  0.623539570
     0.498939140  0.567702220  0.330808850
     0.477117170  0.576220510  0.428707160
     0.635106300  0.641495530  0.550022370
     0.673602390  0.621406670  0.464720040
     0.609679840  0.626687110  0.297935160
     0.543909600  0.572945240  0.554942090
     0.528141930  0.543567810  0.452951640
     0.529281620  0.631479010  0.468528750
     0.588558650  0.827554230  0.447629210
     0.591370100  0.782645590  0.549967450
     0.557247040  0.752997080  0.461852590
     0.640615000  0.753283640  0.283877300
     0.684868800  0.803090930  0.492587850
     0.641614710  0.418559670  0.328915640
     0.669278820  0.403280050  0.480485810
     0.523450530  0.290225670  0.388169500
     0.557015960  0.365025000  0.275858790
     0.522997760  0.417464270  0.557109070
     0.542859640  0.298601470  0.562084820
     0.601855920  0.435411440  0.652259750
     0.622379750  0.357690150  0.650446190
     0.624805850  0.270562550  0.273729340
     0.609722280  0.221718470  0.359116800

  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) 
   0.22093731  0.52581162  0.33552042
   0.27290717  0.39563160  0.28665890
   0.14269773  0.45458126  0.23677441
   0.63975907  0.64027483  0.47705782
   0.54657373  0.58428273  0.48403381
   0.58933598  0.77711439  0.47701619
   0.27489093  0.48881607  0.29372340
   0.17426720  0.53428228  0.25449369
   0.36632672  0.53801464  0.36964928
   0.45379482  0.47190199  0.36816038
   0.38053397  0.42098166  0.49465148
   0.60124552  0.57670138  0.43023731
   0.63696884  0.72667843  0.43230404
   0.63004825  0.42338838  0.42571291
   0.56533167  0.32188133  0.35528559
   0.55998981  0.36802829  0.54999525
   0.28745137  0.52189554  0.19589701
   0.31482863  0.50919990  0.36460869
   0.19875984  0.56021835  0.16025019
   0.13889790  0.59534651  0.28143954
   0.59698039  0.58459882  0.32034035
   0.61953034  0.50133821  0.45339953
   0.63262414  0.71583637  0.32179650
   0.68452013  0.76807515  0.44795469
   0.40062616  0.47487879  0.41173790
   0.35152495  0.45868021  0.57972045
   0.47185199  0.55434006  0.36827748
   0.58474161  0.37143319  0.44385670
   0.59535348  0.38678717  0.63698705
   0.60016484  0.25932985  0.31775147
   0.20932955  0.49718597  0.39397891
   0.22878817  0.57664289  0.35967525
   0.26193921  0.54202222  0.16512620
   0.26774811  0.37264908  0.35249081
   0.30462067  0.37658827  0.25990906
   0.24613067  0.37853753  0.24197259
   0.11618610  0.46077720  0.18670809
   0.12716067  0.43683387  0.29896434
   0.16510316  0.41477564  0.21315143
   0.18023422  0.58322612  0.11701152
   0.11051145  0.58304626  0.30752288
   0.38267427  0.55799356  0.27993100
   0.36522166  0.59681023  0.43076549
   0.47953233  0.42204802  0.42257452
   0.45765627  0.45547166  0.27270453
   0.34926095  0.37178944  0.45388836
   0.42017862  0.38669507  0.53330387
   0.31997537  0.47518517  0.56859111
   0.36754309  0.48908143  0.62353957
   0.49893914  0.56770222  0.33080885
   0.47711717  0.57622051  0.42870716
   0.63510630  0.64149553  0.55002237
   0.67360239  0.62140667  0.46472004
   0.60967984  0.62668711  0.29793516
   0.54390960  0.57294524  0.55494209
   0.52814193  0.54356781  0.45295164
   0.52928162  0.63147901  0.46852875
   0.58855865  0.82755423  0.44762921
   0.59137010  0.78264559  0.54996745
   0.55724704  0.75299708  0.46185259
   0.64061500  0.75328364  0.28387730
   0.68486880  0.80309093  0.49258785
   0.64161471  0.41855967  0.32891564
   0.66927882  0.40328005  0.48048581
   0.52345053  0.29022567  0.38816950
   0.55701596  0.36502500  0.27585879
   0.52299776  0.41746427  0.55710907
   0.54285964  0.29860147  0.56208482
   0.60185592  0.43541144  0.65225975
   0.62237975  0.35769015  0.65044619
   0.62480585  0.27056255  0.27372934
   0.60972228  0.22171847  0.35911680
 
 position of ions in cartesian coordinates  (Angst):
   6.62811930 10.51623240  5.03280630
   8.18721510  7.91263200  4.29988350
   4.28093190  9.09162520  3.55161615
  19.19277210 12.80549660  7.15586730
  16.39721190 11.68565460  7.26050715
  17.68007940 15.54228780  7.15524285
   8.24672790  9.77632140  4.40585100
   5.22801600 10.68564560  3.81740535
  10.98980160 10.76029280  5.54473920
  13.61384460  9.43803980  5.52240570
  11.41601910  8.41963320  7.41977220
  18.03736560 11.53402760  6.45355965
  19.10906520 14.53356860  6.48456060
  18.90144750  8.46776760  6.38569365
  16.95995010  6.43762660  5.32928385
  16.79969430  7.36056580  8.24992875
   8.62354110 10.43791080  2.93845515
   9.44485890 10.18399800  5.46913035
   5.96279520 11.20436700  2.40375285
   4.16693700 11.90693020  4.22159310
  17.90941170 11.69197640  4.80510525
  18.58591020 10.02676420  6.80099295
  18.97872420 14.31672740  4.82694750
  20.53560390 15.36150300  6.71932035
  12.01878480  9.49757580  6.17606850
  10.54574850  9.17360420  8.69580675
  14.15555970 11.08680120  5.52416220
  17.54224830  7.42866380  6.65785050
  17.86060440  7.73574340  9.55480575
  18.00494520  5.18659700  4.76627205
   6.27988650  9.94371940  5.90968365
   6.86364510 11.53285780  5.39512875
   7.85817630 10.84044440  2.47689300
   8.03244330  7.45298160  5.28736215
   9.13862010  7.53176540  3.89863590
   7.38392010  7.57075060  3.62958885
   3.48558300  9.21554400  2.80062135
   3.81482010  8.73667740  4.48446510
   4.95309480  8.29551280  3.19727145
   5.40702660 11.66452240  1.75517280
   3.31534350 11.66092520  4.61284320
  11.48022810 11.15987120  4.19896500
  10.95664980 11.93620460  6.46148235
  14.38596990  8.44096040  6.33861780
  13.72968810  9.10943320  4.09056795
  10.47782850  7.43578880  6.80832540
  12.60535860  7.73390140  7.99955805
   9.59926110  9.50370340  8.52886665
  11.02629270  9.78162860  9.35309355
  14.96817420 11.35404440  4.96213275
  14.31351510 11.52441020  6.43060740
  19.05318900 12.82991060  8.25033555
  20.20807170 12.42813340  6.97080060
  18.29039520 12.53374220  4.46902740
  16.31728800 11.45890480  8.32413135
  15.84425790 10.87135620  6.79427460
  15.87844860 12.62958020  7.02793125
  17.65675950 16.55108460  6.71443815
  17.74110300 15.65291180  8.24951175
  16.71741120 15.05994160  6.92778885
  19.21845000 15.06567280  4.25815950
  20.54606400 16.06181860  7.38881775
  19.24844130  8.37119340  4.93373460
  20.07836460  8.06560100  7.20728715
  15.70351590  5.80451340  5.82254250
  16.71047880  7.30050000  4.13788185
  15.68993280  8.34928540  8.35663605
  16.28578920  5.97202940  8.43127230
  18.05567760  8.70822880  9.78389625
  18.67139250  7.15380300  9.75669285
  18.74417550  5.41125100  4.10594010
  18.29166840  4.43436940  5.38675200
 


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


 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   563007. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7975. 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         2386
 Maximum index for augmentation-charges         1431 (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) : 0.1453446E+04  (-0.4426149E+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  =     15348.16987474
  -Hartree energ DENC   =    -20860.33511606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.71955862
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =        -0.04076570
  eigenvalues    EBANDS =     -1104.91717564
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1453.44632814 eV

  energy without entropy =     1453.48709384  energy(sigma->0) =     1453.45991671


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




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



 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.1222959E+04  (-0.1147531E+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  =     15348.16987474
  -Hartree energ DENC   =    -20860.33511606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.71955862
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.06222600
  eigenvalues    EBANDS =     -2327.97959091
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       230.48690457 eV

  energy without entropy =      230.42467857  energy(sigma->0) =      230.46616257


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




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



 eigenvalue-minimisations  :   345
 total energy-change (2. order) :-0.5908813E+03  (-0.5874571E+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  =     15348.16987474
  -Hartree energ DENC   =    -20860.33511606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.71955862
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.03285806
  eigenvalues    EBANDS =     -2918.83147753
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -360.39434999 eV

  energy without entropy =     -360.42720805  energy(sigma->0) =     -360.40530267


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.7235256E+02  (-0.7206303E+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  =     15348.16987474
  -Hartree energ DENC   =    -20860.33511606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.71955862
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.03824309
  eigenvalues    EBANDS =     -2991.18941862
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -432.74690604 eV

  energy without entropy =     -432.78514913  energy(sigma->0) =     -432.75965374


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.1641122E+01  (-0.1638320E+01)
 number of electron     183.9999980 magnetization 
 augmentation part        8.2801876 magnetization 

 Broyden mixing:
  rms(total) = 0.42716E+01    rms(broyden)= 0.42691E+01
  rms(prec ) = 0.44310E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -20860.33511606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.71955862
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.03864309
  eigenvalues    EBANDS =     -2992.83094013
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -434.38802756 eV

  energy without entropy =     -434.42667064  energy(sigma->0) =     -434.40090859


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) : 0.4585554E+02  (-0.1471756E+02)
 number of electron     183.9999986 magnetization 
 augmentation part        6.3892509 magnetization 

 Broyden mixing:
  rms(total) = 0.20859E+01    rms(broyden)= 0.20851E+01
  rms(prec ) = 0.21242E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1548
  1.1548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21288.49180199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       449.92254505
  PAW double counting   =     10157.48944303   -10012.00638105
  entropy T*S    EENTRO =         0.04729787
  eigenvalues    EBANDS =     -2538.90517259
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -388.53248935 eV

  energy without entropy =     -388.57978722  energy(sigma->0) =     -388.54825531


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




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



 eigenvalue-minimisations  :   345
 total energy-change (2. order) : 0.3467756E+01  (-0.1336197E+01)
 number of electron     183.9999987 magnetization 
 augmentation part        6.0999815 magnetization 

 Broyden mixing:
  rms(total) = 0.10426E+01    rms(broyden)= 0.10423E+01
  rms(prec ) = 0.10680E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2897
  1.2897  1.2897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21432.41568156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       458.10929742
  PAW double counting   =     15112.91805531   -14968.17183952
  entropy T*S    EENTRO =         0.03804285
  eigenvalues    EBANDS =     -2398.95418839
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -385.06473356 eV

  energy without entropy =     -385.10277641  energy(sigma->0) =     -385.07741451


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




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



 eigenvalue-minimisations  :   345
 total energy-change (2. order) : 0.1433697E+01  (-0.2747405E+00)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1955409 magnetization 

 Broyden mixing:
  rms(total) = 0.43741E+00    rms(broyden)= 0.43732E+00
  rms(prec ) = 0.45648E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4579
  2.2347  1.0695  1.0695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21506.89254250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       462.07102470
  PAW double counting   =     17370.79363664   -17226.26576278
  entropy T*S    EENTRO =         0.03982754
  eigenvalues    EBANDS =     -2326.78880082
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.63103689 eV

  energy without entropy =     -383.67086443  energy(sigma->0) =     -383.64431274


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




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



 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.5273763E+00  (-0.1407413E+00)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1689268 magnetization 

 Broyden mixing:
  rms(total) = 0.13217E+00    rms(broyden)= 0.13203E+00
  rms(prec ) = 0.15118E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3206
  2.2852  1.1168  0.9402  0.9402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21587.30849723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.08436108
  PAW double counting   =     19026.29853887   -18882.07192586
  entropy T*S    EENTRO =         0.02396750
  eigenvalues    EBANDS =     -2249.54168534
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.10366064 eV

  energy without entropy =     -383.12762814  energy(sigma->0) =     -383.11164981


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




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



 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.1020882E+00  (-0.1691662E-01)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1585260 magnetization 

 Broyden mixing:
  rms(total) = 0.96718E-01    rms(broyden)= 0.96677E-01
  rms(prec ) = 0.11526E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3053
  2.2444  1.2890  0.8944  1.0492  1.0492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21607.31637026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.64153485
  PAW double counting   =     19133.31844682   -18989.07127939
  entropy T*S    EENTRO =         0.05106636
  eigenvalues    EBANDS =     -2230.03655114
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.00157244 eV

  energy without entropy =     -383.05263880  energy(sigma->0) =     -383.01859456


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




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



 eigenvalue-minimisations  :   363
 total energy-change (2. order) : 0.6125532E-02  (-0.3917296E-01)
 number of electron     183.9999987 magnetization 
 augmentation part        6.1594152 magnetization 

 Broyden mixing:
  rms(total) = 0.85373E-01    rms(broyden)= 0.85220E-01
  rms(prec ) = 0.99253E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2053
  2.2614  1.4137  1.0026  1.0026  0.7756  0.7756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21623.92852260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.91323858
  PAW double counting   =     19135.32835996   -18991.02347218
  entropy T*S    EENTRO =         0.03432447
  eigenvalues    EBANDS =     -2213.73095546
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.99544691 eV

  energy without entropy =     -383.02977138  energy(sigma->0) =     -383.00688840


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) : 0.2564733E-01  (-0.1123658E-01)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1549556 magnetization 

 Broyden mixing:
  rms(total) = 0.82002E-01    rms(broyden)= 0.81824E-01
  rms(prec ) = 0.95529E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0495
  2.2775  1.3390  0.9308  0.9308  0.6837  0.6837  0.5014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21632.90873652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.11297158
  PAW double counting   =     19154.40458670   -19010.08747260
  entropy T*S    EENTRO =         0.04665051
  eigenvalues    EBANDS =     -2204.94937958
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.96979957 eV

  energy without entropy =     -383.01645008  energy(sigma->0) =     -382.98534974


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




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



 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.9907532E-02  (-0.6955525E-02)
 number of electron     183.9999987 magnetization 
 augmentation part        6.1549906 magnetization 

 Broyden mixing:
  rms(total) = 0.74389E-01    rms(broyden)= 0.74264E-01
  rms(prec ) = 0.87670E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0190
  2.2217  1.4987  1.0201  1.0201  0.7101  0.7101  0.5656  0.4054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21634.55695198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.13983520
  PAW double counting   =     19155.84708794   -19011.52746808
  entropy T*S    EENTRO =         0.05492363
  eigenvalues    EBANDS =     -2203.32889907
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.95989204 eV

  energy without entropy =     -383.01481567  energy(sigma->0) =     -382.97819992


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




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



 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.9714123E-02  (-0.4501450E-02)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1528532 magnetization 

 Broyden mixing:
  rms(total) = 0.46110E-01    rms(broyden)= 0.45911E-01
  rms(prec ) = 0.59742E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1404
  2.3571  2.3571  1.1035  1.1035  0.7408  0.7408  0.7813  0.7813  0.2982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21639.28156407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.20251482
  PAW double counting   =     19136.95744267   -18992.62175301
  entropy T*S    EENTRO =         0.04889698
  eigenvalues    EBANDS =     -2198.66729564
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.95017792 eV

  energy without entropy =     -382.99907490  energy(sigma->0) =     -382.96647691


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) : 0.6799582E-02  (-0.4759257E-02)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1505360 magnetization 

 Broyden mixing:
  rms(total) = 0.79681E-01    rms(broyden)= 0.79544E-01
  rms(prec ) = 0.90669E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1185
  2.5860  2.5860  0.6814  0.6814  1.0981  1.0981  0.8442  0.8442  0.4635  0.3020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21662.33167378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.54786745
  PAW double counting   =     19111.12553366   -18966.73118913
  entropy T*S    EENTRO =         0.05287124
  eigenvalues    EBANDS =     -2176.01836810
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.94337834 eV

  energy without entropy =     -382.99624957  energy(sigma->0) =     -382.96100208


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




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



 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.8796619E-02  (-0.7271883E-02)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1514368 magnetization 

 Broyden mixing:
  rms(total) = 0.20470E-01    rms(broyden)= 0.20040E-01
  rms(prec ) = 0.28244E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0927
  2.7134  2.7134  0.6795  0.6795  1.0669  1.0669  0.8837  0.7366  0.7366  0.4491
  0.2940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21670.44890340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.66579812
  PAW double counting   =     19105.85844220   -18961.45151346
  entropy T*S    EENTRO =         0.05031541
  eigenvalues    EBANDS =     -2168.02030090
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.93458172 eV

  energy without entropy =     -382.98489712  energy(sigma->0) =     -382.95135352


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




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



 eigenvalue-minimisations  :   291
 total energy-change (2. order) :-0.4782674E-02  (-0.5868396E-03)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1495807 magnetization 

 Broyden mixing:
  rms(total) = 0.15466E-01    rms(broyden)= 0.15426E-01
  rms(prec ) = 0.22137E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1572
  3.3720  2.5258  1.1835  1.1835  1.0488  1.0488  0.6638  0.6638  0.8072  0.5472
  0.5472  0.2945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21677.29321356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.74741810
  PAW double counting   =     19096.45581498   -18952.04262263
  entropy T*S    EENTRO =         0.05063734
  eigenvalues    EBANDS =     -2161.26897896
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.93936439 eV

  energy without entropy =     -382.99000173  energy(sigma->0) =     -382.95624350


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) :-0.9841015E-02  (-0.4127165E-03)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1479729 magnetization 

 Broyden mixing:
  rms(total) = 0.15119E-01    rms(broyden)= 0.15080E-01
  rms(prec ) = 0.19177E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2254
  3.9363  2.4376  1.9800  0.6654  0.6654  1.1319  1.0706  0.8664  0.8664  0.8033
  0.6667  0.5457  0.2945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21687.92655183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.84157555
  PAW double counting   =     19080.00047447   -18935.57917790
  entropy T*S    EENTRO =         0.05009590
  eigenvalues    EBANDS =     -2150.74720193
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.94920541 eV

  energy without entropy =     -382.99930131  energy(sigma->0) =     -382.96590404


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) :-0.1103596E-01  (-0.3653879E-03)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1472366 magnetization 

 Broyden mixing:
  rms(total) = 0.11101E-01    rms(broyden)= 0.11096E-01
  rms(prec ) = 0.13312E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2721
  4.4943  2.3665  2.3665  0.6611  0.6611  1.0207  1.0207  1.1427  0.9566  0.9566
  0.6658  0.6658  0.5368  0.2944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21695.94329744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.89622843
  PAW double counting   =     19073.39293958   -18928.97187343
  entropy T*S    EENTRO =         0.05055601
  eigenvalues    EBANDS =     -2142.79637486
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.96024137 eV

  energy without entropy =     -383.01079738  energy(sigma->0) =     -382.97709337


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.6855001E-02  (-0.1793683E-03)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1484153 magnetization 

 Broyden mixing:
  rms(total) = 0.72663E-02    rms(broyden)= 0.72345E-02
  rms(prec ) = 0.85517E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3067
  4.8008  2.4376  2.4376  1.3156  1.3156  0.6628  0.6628  1.0627  1.0627  0.8232
  0.8232  0.6895  0.6690  0.5431  0.2945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21699.27156349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.90178084
  PAW double counting   =     19070.84905997   -18926.42555729
  entropy T*S    EENTRO =         0.05102456
  eigenvalues    EBANDS =     -2139.48342129
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.96709637 eV

  energy without entropy =     -383.01812093  energy(sigma->0) =     -382.98410456


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) :-0.6376219E-02  (-0.6385288E-04)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1484535 magnetization 

 Broyden mixing:
  rms(total) = 0.11239E-01    rms(broyden)= 0.11221E-01
  rms(prec ) = 0.12735E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3819
  5.8702  2.5481  2.5125  1.3315  1.3315  0.6617  0.6617  1.2198  1.0118  1.0118
  0.8357  0.8357  0.8213  0.6105  0.5529  0.2945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21701.12336553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.90609919
  PAW double counting   =     19077.46844269   -18933.04511226
  entropy T*S    EENTRO =         0.05140122
  eigenvalues    EBANDS =     -2137.64251824
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.97347259 eV

  energy without entropy =     -383.02487381  energy(sigma->0) =     -382.99060633


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




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



 eigenvalue-minimisations  :   345
 total energy-change (2. order) :-0.4275903E-02  (-0.4822290E-04)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1481029 magnetization 

 Broyden mixing:
  rms(total) = 0.27906E-02    rms(broyden)= 0.27215E-02
  rms(prec ) = 0.35002E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4206
  6.4615  2.8274  2.0576  2.0576  1.2267  1.2267  1.0621  1.0621  0.9609  0.9609
  0.6615  0.6615  0.7288  0.7288  0.6239  0.5466  0.2945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21702.53715328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.90121770
  PAW double counting   =     19077.16950790   -18932.74454003
  entropy T*S    EENTRO =         0.05056866
  eigenvalues    EBANDS =     -2136.22892976
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.97774849 eV

  energy without entropy =     -383.02831715  energy(sigma->0) =     -382.99460471


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) :-0.4117681E-02  (-0.3243407E-04)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1479928 magnetization 

 Broyden mixing:
  rms(total) = 0.26487E-02    rms(broyden)= 0.26426E-02
  rms(prec ) = 0.31467E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4630
  7.0700  3.2394  2.3356  2.0751  0.6616  0.6616  1.0039  1.0039  1.2139  1.2139
  1.0345  1.0345  0.8223  0.8223  0.6532  0.6532  0.5410  0.2945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21703.20962282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.89547375
  PAW double counting   =     19079.20767315   -18934.78222471
  entropy T*S    EENTRO =         0.05068045
  eigenvalues    EBANDS =     -2135.55542633
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.98186617 eV

  energy without entropy =     -383.03254662  energy(sigma->0) =     -382.99875966


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.2550813E-02  (-0.1279185E-04)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1478516 magnetization 

 Broyden mixing:
  rms(total) = 0.24213E-02    rms(broyden)= 0.24207E-02
  rms(prec ) = 0.27612E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4781
  7.2279  3.6420  2.3620  1.8797  1.4121  1.4121  0.6616  0.6616  1.0457  1.0457
  0.9754  0.9754  0.9673  0.9673  0.6860  0.6860  0.6386  0.5435  0.2945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21703.59671708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.89260489
  PAW double counting   =     19082.21998046   -18937.79519091
  entropy T*S    EENTRO =         0.05061914
  eigenvalues    EBANDS =     -2135.16729382
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.98441698 eV

  energy without entropy =     -383.03503613  energy(sigma->0) =     -383.00129003


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




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



 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.1618751E-02  (-0.7572540E-05)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1479364 magnetization 

 Broyden mixing:
  rms(total) = 0.12302E-02    rms(broyden)= 0.12270E-02
  rms(prec ) = 0.14334E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5223
  7.5876  4.0244  2.3337  2.3337  1.5975  1.5975  0.6616  0.6616  0.9853  0.9853
  1.0336  1.0336  1.0009  0.8470  0.8470  0.7125  0.7125  0.6524  0.5430  0.2945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21703.67664772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.88841116
  PAW double counting   =     19082.17474511   -18937.75006588
  entropy T*S    EENTRO =         0.05066022
  eigenvalues    EBANDS =     -2135.08471895
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.98603574 eV

  energy without entropy =     -383.03669595  energy(sigma->0) =     -383.00292247


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




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



 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.1037039E-02  (-0.5726998E-05)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1479448 magnetization 

 Broyden mixing:
  rms(total) = 0.11320E-02    rms(broyden)= 0.11260E-02
  rms(prec ) = 0.12763E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5465
  7.8038  4.3223  2.4982  2.4982  1.6348  1.6348  0.6616  0.6616  1.0204  1.0204
  1.1010  1.1010  1.0242  0.8906  0.8906  0.7704  0.7704  0.6672  0.6672  0.5424
  0.2945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21703.76685396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.88633080
  PAW double counting   =     19081.31824060   -18936.89331568
  entropy T*S    EENTRO =         0.05064589
  eigenvalues    EBANDS =     -2134.99370075
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.98707278 eV

  energy without entropy =     -383.03771866  energy(sigma->0) =     -383.00395474


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




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



 eigenvalue-minimisations  :   219
 total energy-change (2. order) :-0.3861814E-03  (-0.1111997E-05)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1479136 magnetization 

 Broyden mixing:
  rms(total) = 0.89245E-03    rms(broyden)= 0.89190E-03
  rms(prec ) = 0.99035E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6030
  8.2267  4.8145  2.6295  2.6295  1.7262  1.7262  1.3126  1.3126  0.6616  0.6616
  0.9937  0.9937  0.9727  0.9727  0.9791  0.8730  0.8730  0.6999  0.6999  0.6692
  0.5427  0.2945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21703.82134974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.88614322
  PAW double counting   =     19080.91902902   -18936.49412941
  entropy T*S    EENTRO =         0.05069308
  eigenvalues    EBANDS =     -2134.93942547
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.98745896 eV

  energy without entropy =     -383.03815204  energy(sigma->0) =     -383.00435665


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




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



 eigenvalue-minimisations  :   237
 total energy-change (2. order) :-0.3080812E-03  (-0.1579022E-05)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1478716 magnetization 

 Broyden mixing:
  rms(total) = 0.86832E-03    rms(broyden)= 0.86754E-03
  rms(prec ) = 0.96608E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6102
  8.3632  5.2181  2.6473  2.6473  1.6874  1.6874  1.4475  0.6616  0.6616  1.2719
  1.2719  1.0171  1.0171  1.0140  1.0140  0.2945  0.8024  0.8024  0.5426  0.8597
  0.7059  0.7059  0.6942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21703.86868353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.88604302
  PAW double counting   =     19080.92834412   -18936.50346988
  entropy T*S    EENTRO =         0.05066017
  eigenvalues    EBANDS =     -2134.89224126
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.98776704 eV

  energy without entropy =     -383.03842721  energy(sigma->0) =     -383.00465376


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




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



 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.9265061E-04  (-0.8414229E-06)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1478835 magnetization 

 Broyden mixing:
  rms(total) = 0.41411E-03    rms(broyden)= 0.41004E-03
  rms(prec ) = 0.47415E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6114
  8.3931  5.3393  2.7796  2.6090  1.8239  1.8239  1.6735  0.6616  0.6616  1.2648
  1.2648  1.0290  1.0290  0.9711  0.9711  0.2945  0.9186  0.9186  0.7969  0.7969
  0.5425  0.6807  0.6807  0.7493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21703.88068540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.88613586
  PAW double counting   =     19081.03278053   -18936.60798733
  entropy T*S    EENTRO =         0.05069943
  eigenvalues    EBANDS =     -2134.88038311
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.98785969 eV

  energy without entropy =     -383.03855911  energy(sigma->0) =     -383.00475950


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




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



 eigenvalue-minimisations  :   201
 total energy-change (2. order) :-0.6253551E-04  (-0.2900743E-06)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1478938 magnetization 

 Broyden mixing:
  rms(total) = 0.32316E-03    rms(broyden)= 0.32256E-03
  rms(prec ) = 0.37296E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6246
  8.5172  5.5958  2.9484  2.4925  1.9263  1.9263  1.3858  1.3858  0.6616  0.6616
  1.3823  1.0285  1.0285  1.1724  1.1724  0.9664  0.9664  0.2945  0.8206  0.8206
  0.5426  0.8069  0.6920  0.6920  0.7261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21703.88457548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.88602677
  PAW double counting   =     19080.98098342   -18936.55618221
  entropy T*S    EENTRO =         0.05067882
  eigenvalues    EBANDS =     -2134.87643387
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.98792222 eV

  energy without entropy =     -383.03860104  energy(sigma->0) =     -383.00481516


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




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



 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.4446963E-04  (-0.2031572E-06)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1478693 magnetization 

 Broyden mixing:
  rms(total) = 0.22528E-03    rms(broyden)= 0.22355E-03
  rms(prec ) = 0.25265E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6447
  8.6097  5.8616  3.2030  2.5344  1.9593  1.9593  1.7387  1.7387  0.6616  0.6616
  1.2693  1.2693  1.0373  1.0373  0.2945  0.9250  0.9250  0.9849  0.9849  0.8295
  0.8295  0.5426  0.6944  0.6944  0.7584  0.7584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21703.89263113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.88616602
  PAW double counting   =     19080.96676830   -18936.54199727
  entropy T*S    EENTRO =         0.05065105
  eigenvalues    EBANDS =     -2134.86850400
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.98796669 eV

  energy without entropy =     -383.03861775  energy(sigma->0) =     -383.00485038


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




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



 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.3150450E-04  (-0.9524209E-07)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1478640 magnetization 

 Broyden mixing:
  rms(total) = 0.19928E-03    rms(broyden)= 0.19921E-03
  rms(prec ) = 0.22055E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6628
  8.6246  6.2049  3.4556  2.4418  2.0183  2.0183  2.0399  1.2457  1.2457  0.6616
  0.6616  1.0331  1.0331  1.2925  1.2925  1.2252  0.9794  0.9794  0.2945  1.0315
  0.8104  0.8104  0.5426  0.8468  0.6946  0.6946  0.7177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21703.89762482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.88613375
  PAW double counting   =     19080.85764830   -18936.43287281
  entropy T*S    EENTRO =         0.05065509
  eigenvalues    EBANDS =     -2134.86351804
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.98799820 eV

  energy without entropy =     -383.03865328  energy(sigma->0) =     -383.00488323


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




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



 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.1840312E-04  (-0.7581007E-07)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1478774 magnetization 

 Broyden mixing:
  rms(total) = 0.76741E-04    rms(broyden)= 0.75906E-04
  rms(prec ) = 0.86700E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7197
  8.7071  6.6670  4.1426  2.7122  2.7122  1.7819  1.7819  1.5435  1.5435  0.6616
  0.6616  1.2676  1.2676  1.0797  1.0797  1.0418  1.0418  1.0981  0.9755  0.9755
  0.2945  0.8224  0.8224  0.5426  0.8212  0.6940  0.6940  0.7195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21703.90028721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.88607033
  PAW double counting   =     19080.85635512   -18936.43156945
  entropy T*S    EENTRO =         0.05066572
  eigenvalues    EBANDS =     -2134.86083143
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.98801660 eV

  energy without entropy =     -383.03868232  energy(sigma->0) =     -383.00490517


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




----------------------------------------- Iteration    1(  34)  ---------------------------------------



 eigenvalue-minimisations  :   219
 total energy-change (2. order) :-0.1185564E-04  (-0.5365178E-07)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1478869 magnetization 

 Broyden mixing:
  rms(total) = 0.12170E-03    rms(broyden)= 0.12160E-03
  rms(prec ) = 0.13068E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7124
  8.8012  6.8114  4.3866  2.6367  2.6367  2.0278  2.0278  1.8658  0.6616  0.6616
  1.1510  1.1510  0.2945  1.0247  1.0247  1.1629  1.1629  0.9679  0.9679  1.1068
  1.1068  0.5426  0.8154  0.8154  0.8718  0.8718  0.6940  0.6940  0.7173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21703.90579428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.88609732
  PAW double counting   =     19080.90380052   -18936.47901073
  entropy T*S    EENTRO =         0.05066837
  eigenvalues    EBANDS =     -2134.85536999
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.98802846 eV

  energy without entropy =     -383.03869682  energy(sigma->0) =     -383.00491791


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




----------------------------------------- Iteration    1(  35)  ---------------------------------------



 eigenvalue-minimisations  :   237
 total energy-change (2. order) :-0.1974146E-05  (-0.1542748E-07)
 number of electron     183.9999986 magnetization 
 augmentation part        6.1478869 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     15348.16987474
  -Hartree energ DENC   =    -21703.90783777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.88613888
  PAW double counting   =     19080.86981661   -18936.44502497
  entropy T*S    EENTRO =         0.05066926
  eigenvalues    EBANDS =     -2134.85337277
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.98803043 eV

  energy without entropy =     -383.03869970  energy(sigma->0) =     -383.00492019


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




 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 -57.5542       2 -57.3943       3 -57.9454       4 -57.6342       5 -57.5186
       6 -58.0442       7 -93.0302       8 -93.4965       9 -93.0021      10 -92.7453
      11 -92.7229      12 -93.1812      13 -93.6052      14 -93.1487      15 -92.8017
      16 -92.7700      17 -79.3324      18 -79.6629      19 -80.4080      20 -80.2215
      21 -79.6513      22 -79.8765      23 -80.5302      24 -80.3114      25 -71.9602
      26 -72.1668      27 -72.2083      28 -71.9287      29 -72.1471      30 -72.2876
      31 -41.6718      32 -41.5775      33 -43.3794      34 -41.1913      35 -41.1479
      36 -41.2530      37 -41.7431      38 -41.7780      39 -41.7113      40 -44.7322
      41 -44.6695      42 -39.6908      43 -39.6988      44 -39.8132      45 -39.7939
      46 -39.6644      47 -39.7686      48 -42.8923      49 -42.9121      50 -42.8275
      51 -42.9543      52 -41.8099      53 -41.7516      54 -43.6276      55 -41.5563
      56 -41.6231      57 -41.6417      58 -41.8335      59 -41.8616      60 -41.8097
      61 -44.8463      62 -44.7545      63 -39.9253      64 -39.8497      65 -39.8257
      66 -39.7951      67 -39.7318      68 -39.7842      69 -42.8906      70 -42.8903
      71 -43.0187      72 -43.0369
 
 
 
 E-fermi :  -5.1685     XC(G=0):  -1.0179     alpha+bet : -0.5867


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0887      2.00000
      2     -24.9840      2.00000
      3     -24.5402      2.00000
      4     -24.4272      2.00000
      5     -24.2558      2.00000
      6     -24.0247      2.00000
      7     -23.7416      2.00000
      8     -23.4916      2.00000
      9     -20.6356      2.00000
     10     -20.5045      2.00000
     11     -20.3420      2.00000
     12     -20.3100      2.00000
     13     -19.5811      2.00000
     14     -19.5503      2.00000
     15     -17.3783      2.00000
     16     -17.2022      2.00000
     17     -16.9508      2.00000
     18     -16.6723      2.00000
     19     -16.5319      2.00000
     20     -16.2470      2.00000
     21     -13.7656      2.00000
     22     -13.5701      2.00000
     23     -13.4160      2.00000
     24     -13.2068      2.00000
     25     -12.8363      2.00000
     26     -12.7528      2.00000
     27     -12.5934      2.00000
     28     -12.4905      2.00000
     29     -12.3025      2.00000
     30     -12.1170      2.00000
     31     -11.7468      2.00000
     32     -11.5910      2.00000
     33     -11.4323      2.00000
     34     -11.3122      2.00000
     35     -11.2890      2.00000
     36     -11.1135      2.00000
     37     -10.6009      2.00000
     38     -10.5338      2.00000
     39     -10.2963      2.00000
     40     -10.1610      2.00000
     41     -10.1153      2.00000
     42      -9.9026      2.00000
     43      -9.8872      2.00000
     44      -9.7615      2.00000
     45      -9.7228      2.00000
     46      -9.6893      2.00000
     47      -9.6222      2.00000
     48      -9.5312      2.00000
     49      -9.4666      2.00000
     50      -9.4230      2.00000
     51      -9.3661      2.00000
     52      -9.2758      2.00000
     53      -9.1593      2.00000
     54      -9.0689      2.00000
     55      -9.0570      2.00000
     56      -8.9032      2.00000
     57      -8.8676      2.00000
     58      -8.6929      2.00000
     59      -8.6568      2.00000
     60      -8.6116      2.00000
     61      -8.5170      2.00000
     62      -8.4550      2.00000
     63      -8.1981      2.00000
     64      -8.1669      2.00000
     65      -8.1497      2.00000
     66      -8.0361      2.00000
     67      -7.9069      2.00000
     68      -7.8936      2.00000
     69      -7.8479      2.00000
     70      -7.7635      2.00000
     71      -7.5593      2.00000
     72      -7.4852      2.00000
     73      -7.4496      2.00000
     74      -7.3330      2.00000
     75      -7.2372      2.00000
     76      -7.1301      2.00000
     77      -7.0330      2.00000
     78      -6.9957      2.00000
     79      -6.9169      2.00000
     80      -6.8548      2.00000
     81      -6.8175      2.00000
     82      -6.7312      2.00000
     83      -6.6882      2.00000
     84      -6.5193      2.00000
     85      -6.1675      2.00000
     86      -6.0631      2.00000
     87      -5.9017      2.00000
     88      -5.8471      2.00002
     89      -5.3810      2.06092
     90      -5.3700      2.05185
     91      -5.3384      2.00349
     92      -5.2988      1.88372
     93      -0.8391     -0.00000
     94      -0.7441     -0.00000
     95      -0.4023     -0.00000
     96      -0.2728     -0.00000
     97      -0.1831     -0.00000
     98      -0.1100     -0.00000
     99      -0.0273     -0.00000
    100       0.0213     -0.00000
    101       0.1690      0.00000
    102       0.2499      0.00000
    103       0.2728      0.00000
    104       0.3485      0.00000
    105       0.3872      0.00000
    106       0.4219      0.00000
    107       0.5224      0.00000
    108       0.5654      0.00000
    109       0.5911      0.00000
    110       0.6275      0.00000
    111       0.6781      0.00000
    112       0.6800      0.00000
    113       0.7047      0.00000
    114       0.7228      0.00000
    115       0.7636      0.00000
    116       0.8061      0.00000
    117       0.8140      0.00000
    118       0.8374      0.00000
    119       0.8554      0.00000
    120       0.8829      0.00000
    121       0.9123      0.00000
    122       0.9338      0.00000
    123       0.9754      0.00000
    124       1.0632      0.00000
    125       1.0799      0.00000
    126       1.0908      0.00000
    127       1.1189      0.00000
    128       1.1398      0.00000
    129       1.1484      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.178  13.534   0.001   0.003  -0.001  -0.004  -0.010   0.004
 13.534  17.996   0.002   0.004  -0.002  -0.006  -0.014   0.005
  0.001   0.002  -4.315   0.001  -0.003   8.443  -0.003   0.005
  0.003   0.004   0.001  -4.312   0.001  -0.003   8.438  -0.002
 -0.001  -0.002  -0.003   0.001  -4.308   0.005  -0.002   8.432
 -0.004  -0.006   8.443  -0.003   0.005 -18.657   0.005  -0.009
 -0.010  -0.014  -0.003   8.438  -0.002   0.005 -18.648   0.003
  0.004   0.005   0.005  -0.002   8.432  -0.009   0.003 -18.635
 total augmentation occupancy for first ion, spin component:           1
  7.240  -3.066   0.100   0.202  -0.040   0.015   0.031  -0.006
 -3.066   1.326  -0.076  -0.159   0.038  -0.008  -0.017   0.004
  0.100  -0.076   1.590  -0.000  -0.004   0.137  -0.003   0.005
  0.202  -0.159  -0.000   1.586   0.001  -0.003   0.131  -0.002
 -0.040   0.038  -0.004   0.001   1.599   0.005  -0.002   0.124
  0.015  -0.008   0.137  -0.003   0.005   0.012  -0.000   0.001
  0.031  -0.017  -0.003   0.131  -0.002  -0.000   0.011  -0.000
 -0.006   0.004   0.005  -0.002   0.124   0.001  -0.000   0.010


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    12.76275    12.76275    12.76275
  Ewald    4836.77554  4655.47613  5855.90539   721.28835  -475.17433  1218.46034
  Hartree  6781.49617  6789.19927  8133.21004   626.58573  -403.65070  1174.89541
  E(xc)    -724.30964  -724.79204  -724.59846     0.26781    -0.31036     0.05116
  Local  -13606.74473-13434.18776-15960.13164 -1341.83365   857.18244 -2396.18711
  n-local   -65.15118   -62.32881   -63.81714    -1.02310    -0.12620    -2.52305
  augment    10.81564    10.14299    10.03730    -0.29802     1.42771     0.02131
  Kinetic  2749.17982  2743.86392  2727.63396    -3.69859    21.48865     6.89447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.1756367     -9.8635631     -8.9978019      1.2885156      0.8371996      1.6125416
  in kB       -0.9213653     -1.7559086     -1.6017860      0.2293812      0.1490380      0.2870642
  external PRESSURE =      -1.4263533 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
 -----------------------------------------------------------------------------------------------
   0.104E+03 -.310E+02 -.107E+03   -.103E+03 0.296E+02 0.103E+03   -.117E+01 0.136E+01 0.329E+01   0.800E-04 -.172E-04 0.460E-04
   0.636E+02 0.184E+03 0.284E+02   -.633E+02 -.181E+03 -.281E+02   -.310E+00 -.304E+01 -.266E+00   0.113E-03 0.454E-04 0.615E-04
   0.159E+03 0.112E+03 0.249E+02   -.157E+03 -.109E+03 -.247E+02   -.166E+01 -.260E+01 -.254E+00   0.470E-04 0.294E-04 0.192E-04
   -.142E+03 -.358E+02 -.105E+03   0.139E+03 0.362E+02 0.102E+03   0.292E+01 -.208E+00 0.251E+01   -.138E-03 0.776E-04 -.287E-04
   0.463E+02 -.822E+02 -.116E+03   -.429E+02 0.823E+02 0.115E+03   -.364E+01 -.254E+00 0.721E+00   -.388E-03 0.103E-03 -.180E-03
   0.494E+02 -.155E+03 -.628E+02   -.472E+02 0.154E+03 0.615E+02   -.218E+01 0.164E+01 0.124E+01   -.948E-04 -.127E-03 0.298E-04
   0.910E+02 0.553E+02 -.557E+00   -.931E+02 -.571E+02 -.101E+01   0.212E+01 0.179E+01 0.157E+01   0.138E-03 0.442E-05 0.207E-04
   0.122E+03 0.232E+02 -.214E+02   -.122E+03 -.260E+02 0.231E+02   0.158E+00 0.285E+01 -.166E+01   0.391E-04 0.534E-05 0.452E-04
   -.935E+01 -.160E+03 0.259E+02   0.108E+02 0.162E+03 -.273E+02   -.155E+01 -.240E+01 0.136E+01   0.439E-03 -.102E-03 0.114E-03
   -.333E+02 0.106E+03 0.779E+02   0.345E+02 -.106E+03 -.791E+02   -.980E+00 0.335E+00 0.120E+01   -.239E-03 0.616E-03 0.698E-04
   0.272E+02 0.165E+03 -.820E+02   -.275E+02 -.167E+03 0.833E+02   0.320E+00 0.195E+01 -.132E+01   -.989E-05 0.354E-03 -.129E-03
   -.595E+02 -.543E+02 -.405E+02   0.578E+02 0.577E+02 0.425E+02   0.196E+01 -.332E+01 -.194E+01   -.333E-03 0.402E-03 -.991E-04
   -.470E+02 -.939E+02 -.549E+02   0.451E+02 0.935E+02 0.575E+02   0.194E+01 0.427E+00 -.266E+01   -.591E-04 -.618E-04 -.405E-05
   -.221E+03 0.105E+03 0.518E+02   0.223E+03 -.107E+03 -.532E+02   -.192E+01 0.233E+01 0.146E+01   0.432E-03 0.351E-03 -.166E-03
   0.441E+02 0.109E+03 0.928E+02   -.459E+02 -.110E+03 -.945E+02   0.175E+01 0.573E+00 0.172E+01   -.746E-03 0.326E-03 -.177E-03
   0.610E+02 0.120E+03 -.106E+03   -.625E+02 -.120E+03 0.108E+03   0.151E+01 0.733E-01 -.186E+01   -.464E-03 0.936E-04 0.344E-03
   -.758E+02 -.650E+02 0.264E+03   0.112E+03 0.623E+02 -.274E+03   -.360E+02 0.265E+01 0.104E+02   0.209E-03 -.276E-04 0.127E-03
   0.898E+02 -.560E+02 -.104E+03   -.966E+02 0.532E+02 0.121E+03   0.679E+01 0.279E+01 -.177E+02   0.482E-03 -.438E-04 0.132E-03
   0.721E+02 -.112E+03 0.243E+03   -.383E+02 0.103E+03 -.242E+03   -.338E+02 0.862E+01 -.173E+01   0.799E-04 -.788E-04 0.447E-04
   0.241E+03 -.228E+03 -.518E+02   -.225E+03 0.261E+03 0.432E+02   -.159E+02 -.331E+02 0.860E+01   0.110E-03 -.504E-04 0.815E-04
   -.475E+02 0.132E+02 0.303E+03   0.315E+02 -.417E+02 -.321E+03   0.160E+02 0.286E+02 0.183E+02   -.340E-03 0.203E-03 -.500E-04
   -.229E+03 0.493E+02 -.812E+02   0.233E+03 -.483E+02 0.959E+02   -.454E+01 -.100E+01 -.146E+02   -.895E-04 0.663E-03 -.171E-03
   -.929E+02 -.124E+03 0.254E+03   0.822E+02 0.917E+02 -.260E+03   0.107E+02 0.327E+02 0.557E+01   -.130E-03 -.107E-03 -.567E-04
   -.316E+03 -.175E+03 -.271E+02   0.343E+03 0.161E+03 0.382E+01   -.264E+02 0.139E+02 0.233E+02   -.757E-04 -.146E-03 -.199E-04
   0.148E+02 0.538E+02 -.135E+02   -.153E+02 -.550E+02 0.148E+02   0.318E+00 0.102E+01 -.126E+01   0.237E-03 0.334E-03 0.690E-04
   0.106E+03 0.421E+02 -.209E+03   -.105E+03 -.573E+02 0.212E+03   -.101E+01 0.152E+02 -.330E+01   0.617E-04 0.537E-04 -.199E-03
   0.516E+02 -.126E+03 0.933E+02   -.680E+02 0.128E+03 -.101E+03   0.164E+02 -.149E+01 0.783E+01   -.771E-03 0.120E-03 -.218E-03
   -.564E+02 0.139E+03 0.159E+01   0.553E+02 -.139E+03 -.128E+01   0.115E+01 0.711E+00 -.375E+00   -.330E-03 0.464E-03 0.518E-04
   -.798E+02 0.836E+02 -.216E+03   0.665E+02 -.889E+02 0.222E+03   0.133E+02 0.531E+01 -.566E+01   0.340E-04 0.176E-03 0.203E-03
   -.790E+02 0.189E+03 0.104E+03   0.650E+02 -.190E+03 -.110E+03   0.139E+02 0.142E+01 0.618E+01   0.107E-03 0.926E-05 0.158E-04
   0.454E+02 0.278E+02 -.719E+02   -.470E+02 -.305E+02 0.761E+02   0.162E+01 0.270E+01 -.421E+01   0.181E-04 0.327E-05 0.140E-04
   0.106E+02 -.738E+02 -.428E+02   -.949E+01 0.787E+02 0.446E+02   -.113E+01 -.485E+01 -.178E+01   0.201E-04 -.109E-04 0.143E-04
   0.468E+02 -.464E+02 0.778E+02   -.530E+02 0.497E+02 -.817E+02   0.614E+01 -.335E+01 0.395E+01   0.483E-04 -.189E-04 0.241E-04
   0.281E+02 0.634E+02 -.495E+02   -.288E+02 -.657E+02 0.543E+02   0.716E+00 0.229E+01 -.482E+01   0.325E-04 0.134E-04 0.937E-05
   -.345E+02 0.603E+02 0.342E+02   0.392E+02 -.622E+02 -.361E+02   -.466E+01 0.190E+01 0.197E+01   0.217E-04 0.157E-04 0.239E-04
   0.508E+02 0.584E+02 0.413E+02   -.546E+02 -.601E+02 -.446E+02   0.386E+01 0.172E+01 0.327E+01   0.260E-04 0.562E-05 0.117E-04
   0.729E+02 0.143E+02 0.469E+02   -.768E+02 -.138E+02 -.505E+02   0.388E+01 -.551E+00 0.367E+01   0.166E-04 0.350E-05 0.480E-05
   0.578E+02 0.406E+02 -.475E+02   -.600E+02 -.424E+02 0.520E+02   0.227E+01 0.179E+01 -.450E+01   0.134E-04 0.109E-04 0.729E-05
   0.414E+01 0.677E+02 0.278E+02   -.888E+00 -.717E+02 -.295E+02   -.326E+01 0.393E+01 0.175E+01   0.978E-05 0.111E-04 0.383E-05
   0.655E+02 -.600E+02 0.934E+02   -.701E+02 0.640E+02 -.991E+02   0.458E+01 -.400E+01 0.566E+01   0.136E-04 -.122E-04 0.131E-05
   0.114E+03 0.191E+00 -.450E+02   -.122E+03 -.206E+01 0.484E+02   0.736E+01 0.186E+01 -.337E+01   0.358E-04 -.783E-06 0.760E-05
   -.829E+01 -.347E+02 0.500E+02   0.931E+01 0.356E+02 -.529E+02   -.105E+01 -.884E+00 0.287E+01   0.720E-04 -.208E-04 0.842E-04
   0.114E+02 -.633E+02 -.280E+02   -.115E+02 0.658E+02 0.299E+02   0.636E-01 -.245E+01 -.189E+01   0.655E-04 -.635E-04 -.163E-04
   -.632E+01 0.398E+02 -.964E+01   0.783E+01 -.417E+02 0.112E+02   -.154E+01 0.201E+01 -.165E+01   -.156E-03 0.138E-03 -.541E-04
   -.310E+01 0.238E+02 0.597E+02   0.327E+01 -.248E+02 -.631E+02   -.272E+00 0.658E+00 0.311E+01   -.502E-04 0.113E-03 0.104E-03
   0.285E+02 0.607E+02 -.211E+01   -.304E+02 -.627E+02 0.865E+00   0.193E+01 0.205E+01 0.127E+01   0.316E-04 0.752E-04 0.114E-04
   -.133E+02 0.448E+02 -.339E+02   0.158E+02 -.463E+02 0.351E+02   -.247E+01 0.146E+01 -.122E+01   -.744E-04 0.901E-04 -.627E-04
   0.880E+02 -.192E+02 -.268E+02   -.948E+02 0.214E+02 0.257E+02   0.676E+01 -.226E+01 0.115E+01   0.106E-03 -.157E-04 -.115E-04
   -.171E+02 -.433E+02 -.801E+02   0.205E+02 0.476E+02 0.849E+02   -.340E+01 -.423E+01 -.474E+01   -.391E-04 -.326E-04 -.101E-03
   -.384E+02 -.357E+02 0.665E+02   0.438E+02 0.375E+02 -.707E+02   -.557E+01 -.195E+01 0.394E+01   -.297E-03 -.598E-04 0.146E-03
   0.118E+02 -.556E+02 -.600E+02   -.112E+02 0.588E+02 0.663E+02   -.109E+01 -.318E+01 -.637E+01   -.110E-03 -.125E-03 -.263E-03
   -.228E+02 -.116E+02 -.866E+02   0.222E+02 0.117E+02 0.918E+02   0.631E+00 -.794E-01 -.523E+01   -.317E-04 0.223E-04 -.154E-04
   -.966E+02 0.157E+02 -.765E+01   0.102E+03 -.175E+02 0.681E+01   -.494E+01 0.188E+01 0.860E+00   -.328E-04 0.319E-04 -.615E-05
   -.391E+02 -.632E+02 0.766E+02   0.421E+02 0.699E+02 -.795E+02   -.303E+01 -.675E+01 0.292E+01   -.487E-04 -.931E-05 0.625E-06
   0.125E+02 -.577E+01 -.859E+02   -.126E+02 0.477E+01 0.916E+02   0.503E+00 0.123E+01 -.534E+01   -.674E-04 0.545E-04 -.726E-04
   0.267E+02 0.273E+02 -.169E+01   -.296E+02 -.317E+02 -.679E+00   0.281E+01 0.424E+01 0.234E+01   -.148E-03 0.952E-04 -.651E-04
   0.385E+02 -.705E+02 -.103E+02   -.408E+02 0.750E+02 0.931E+01   0.248E+01 -.457E+01 0.110E+01   -.589E-04 -.702E-04 -.290E-04
   0.103E+02 -.829E+02 0.141E+02   -.104E+02 0.879E+02 -.162E+02   0.174E+00 -.493E+01 0.213E+01   -.187E-04 -.565E-04 0.160E-04
   0.315E+01 -.368E+02 -.737E+02   -.292E+01 0.373E+02 0.790E+02   -.226E+00 -.559E+00 -.532E+01   -.225E-04 -.280E-04 0.404E-05
   0.611E+02 -.171E+02 -.167E+00   -.658E+02 0.148E+02 -.935E+00   0.474E+01 0.232E+01 0.110E+01   -.164E-04 -.326E-04 0.550E-05
   -.367E+02 -.897E+02 0.872E+02   0.387E+02 0.960E+02 -.922E+02   -.204E+01 -.628E+01 0.503E+01   -.197E-04 -.352E-04 -.728E-05
   -.385E+02 -.908E+02 -.711E+02   0.389E+02 0.969E+02 0.768E+02   -.339E+00 -.605E+01 -.569E+01   -.137E-04 -.581E-04 -.194E-04
   -.492E+02 0.156E+02 0.521E+02   0.499E+02 -.157E+02 -.551E+02   -.726E+00 0.150E+00 0.298E+01   0.571E-04 0.921E-04 -.600E-04
   -.738E+02 0.261E+02 -.192E+02   0.763E+02 -.269E+02 0.209E+02   -.244E+01 0.832E+00 -.171E+01   0.943E-04 0.346E-04 0.103E-04
   0.354E+02 0.475E+02 0.141E+01   -.381E+02 -.488E+02 -.422E+00   0.263E+01 0.132E+01 -.983E+00   -.188E-03 0.155E-04 0.158E-04
   0.468E+01 0.339E+01 0.549E+02   -.521E+01 -.162E+01 -.574E+02   0.547E+00 -.179E+01 0.247E+01   -.119E-03 0.128E-03 -.765E-04
   0.309E+02 -.139E+00 -.323E+02   -.332E+02 0.217E+01 0.325E+02   0.233E+01 -.202E+01 -.221E+00   -.138E-03 0.847E-04 -.841E-05
   0.159E+02 0.599E+02 -.261E+02   -.170E+02 -.628E+02 0.265E+02   0.110E+01 0.286E+01 -.407E+00   -.895E-04 -.337E-04 0.387E-04
   -.309E+02 -.572E+02 -.568E+02   0.322E+02 0.640E+02 0.585E+02   -.130E+01 -.684E+01 -.170E+01   0.271E-05 0.112E-03 0.477E-04
   -.778E+02 0.580E+02 -.459E+02   0.834E+02 -.621E+02 0.474E+02   -.564E+01 0.412E+01 -.150E+01   0.695E-04 -.247E-04 0.483E-04
   -.719E+02 0.123E+02 0.653E+02   0.771E+02 -.107E+02 -.701E+02   -.517E+01 -.156E+01 0.477E+01   0.260E-03 0.830E-04 -.233E-03
   -.365E+02 0.842E+02 -.328E+02   0.385E+02 -.897E+02 0.372E+02   -.196E+01 0.539E+01 -.435E+01   0.971E-04 -.261E-03 0.204E-03
 -----------------------------------------------------------------------------------------------
   0.350E+02 -.565E+02 -.320E+02   0.924E-13 0.171E-12 -.426E-12   -.350E+02 0.564E+02 0.320E+02   -.222E-02 0.394E-02 -.265E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.62812     10.51623      5.03281         0.005554     -0.005289     -0.005739
      8.18722      7.91263      4.29988        -0.000562     -0.005850      0.004435
      4.28093      9.09163      3.55162         0.000614     -0.000264     -0.004059
     19.19277     12.80550      7.15587         0.289008      0.120358      0.027681
     16.39721     11.68565      7.26051        -0.268110     -0.116111      0.088433
     17.68008     15.54229      7.15524         0.002847     -0.013139     -0.000629
      8.24673      9.77632      4.40585        -0.004277      0.008273      0.002012
      5.22802     10.68565      3.81741         0.006338     -0.002899      0.007067
     10.98980     10.76029      5.54474        -0.055585      0.064140     -0.035010
     13.61384      9.43804      5.52241         0.193796      0.297356     -0.029873
     11.41602      8.41963      7.41977        -0.011900     -0.129978     -0.032920
     18.03737     11.53403      6.45356         0.248847      0.085416      0.030413
     19.10907     14.53357      6.48456         0.016469      0.053256     -0.033227
     18.90145      8.46777      6.38569         0.055401     -0.016784     -0.015966
     16.95995      6.43763      5.32928        -0.079615      0.109201      0.003165
     16.79969      7.36057      8.24993         0.084291     -0.015027      0.150198
      8.62354     10.43791      2.93846        -0.002698     -0.012993     -0.012465
      9.44486     10.18400      5.46913        -0.045126      0.006001      0.006811
      5.96280     11.20437      2.40375         0.001833      0.009089      0.000672
      4.16694     11.90693      4.22159        -0.002711      0.003492      0.006976
     17.90941     11.69198      4.80511        -0.022518      0.054096      0.162815
     18.58591     10.02676      6.80099         0.100969     -0.048673     -0.004821
     18.97872     14.31673      4.82695         0.018879     -0.001997      0.005103
     20.53560     15.36150      6.71932         0.022526      0.029887     -0.009854
     12.01878      9.49758      6.17607        -0.204598     -0.095366     -0.001553
     10.54575      9.17360      8.69581        -0.023671      0.001816      0.043872
     14.15556     11.08680      5.52416         0.018343      0.115667     -0.059510
     17.54225      7.42866      6.65785        -0.019790     -0.045211     -0.063226
     17.86060      7.73574      9.55481         0.032426      0.003728     -0.005316
     18.00495      5.18660      4.76627        -0.010333     -0.012098     -0.007698
      6.27989      9.94372      5.90968        -0.002909      0.001348      0.001354
      6.86365     11.53286      5.39513         0.002116      0.000885     -0.003140
      7.85818     10.84044      2.47689        -0.000952     -0.000123     -0.003322
      8.03244      7.45298      5.28736        -0.004081     -0.006851      0.005649
      9.13862      7.53177      3.89864         0.001150     -0.003862     -0.000850
      7.38392      7.57075      3.62959        -0.002762      0.002189     -0.001999
      3.48558      9.21554      2.80062        -0.000809      0.002700     -0.000182
      3.81482      8.73668      4.48447        -0.000357      0.005771     -0.003145
      4.95309      8.29551      3.19727        -0.004759     -0.004029     -0.000056
      5.40703     11.66452      1.75517        -0.005657      0.003089     -0.001346
      3.31534     11.66093      4.61284        -0.003361     -0.010820      0.004028
     11.48023     11.15987      4.19896        -0.026008     -0.014872     -0.025587
     10.95665     11.93620      6.46148         0.007917      0.002798      0.013511
     14.38597      8.44096      6.33862        -0.029697      0.095265     -0.087191
     13.72969      9.10943      4.09057        -0.105666     -0.321670     -0.324847
     10.47783      7.43579      6.80833        -0.018660     -0.022638      0.022540
     12.60536      7.73390      7.99956        -0.003159      0.007725      0.003970
      9.59926      9.50370      8.52887        -0.051628      0.015995     -0.002224
     11.02629      9.78163      9.35309         0.013023      0.035718      0.046407
     14.96817     11.35404      4.96213        -0.198588     -0.155558     -0.291871
     14.31352     11.52441      6.43061        -0.504306      0.021632     -0.045590
     19.05319     12.82991      8.25034         0.024230     -0.011858     -0.022981
     20.20807     12.42813      6.97080         0.257302      0.071054      0.020097
     18.29040     12.53374      4.46903        -0.069377     -0.054074      0.023225
     16.31729     11.45890      8.32413         0.352459      0.228097      0.370795
     15.84426     10.87136      6.79427        -0.092115     -0.193535     -0.027304
     15.87845     12.62958      7.02793         0.105249     -0.026614      0.115768
     17.65676     16.55108      6.71444         0.007304     -0.007629     -0.001143
     17.74110     15.65291      8.24951         0.002332      0.001973     -0.004216
     16.71741     15.05994      6.92779         0.003037      0.002341     -0.000394
     19.21845     15.06567      4.25816        -0.004614     -0.008819     -0.001758
     20.54606     16.06182      7.38882         0.002001      0.015560      0.003769
     19.24844      8.37119      4.93373        -0.005131     -0.004899      0.009856
     20.07836      8.06560      7.20729         0.009799     -0.008356      0.005111
     15.70352      5.80451      5.82254         0.009863     -0.012430      0.002346
     16.71048      7.30050      4.13788         0.008884     -0.019525      0.019438
     15.68993      8.34929      8.35664        -0.005182      0.011935      0.024100
     16.28579      5.97203      8.43127        -0.003975     -0.001490     -0.015955
     18.05568      8.70823      9.78390        -0.017242     -0.050572     -0.017030
     18.67139      7.15380      9.75669        -0.039243      0.025888     -0.012328
     18.74418      5.41125      4.10594         0.028398      0.000255     -0.030919
     18.29167      4.43437      5.38675         0.018531     -0.052090      0.015626
 -----------------------------------------------------------------------------------
    total drift:                                0.050294     -0.034583      0.027403


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -382.9880304312 eV

  energy  without entropy=     -383.0386996957  energy(sigma->0) =     -383.00492019
 


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




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



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        0.671   1.491   0.013   2.176
    2        0.672   1.505   0.017   2.194
    3        0.672   1.504   0.017   2.193
    4        0.673   1.505   0.013   2.192
    5        0.677   1.531   0.018   2.226
    6        0.671   1.504   0.017   2.192
    7        0.667   0.960   0.334   1.960
    8        0.672   0.958   0.318   1.948
    9        0.678   0.962   0.267   1.907
   10        0.682   0.996   0.242   1.921
   11        0.680   0.986   0.239   1.904
   12        0.668   0.979   0.348   1.994
   13        0.672   0.960   0.319   1.951
   14        0.674   0.967   0.276   1.916
   15        0.679   0.981   0.237   1.897
   16        0.680   0.980   0.237   1.897
   17        1.244   2.950   0.010   4.204
   18        1.236   2.971   0.005   4.212
   19        1.242   2.953   0.010   4.205
   20        1.245   2.944   0.010   4.200
   21        1.244   2.944   0.010   4.198
   22        1.234   2.981   0.005   4.219
   23        1.242   2.952   0.010   4.204
   24        1.245   2.945   0.010   4.200
   25        0.974   2.205   0.006   3.185
   26        0.963   2.239   0.014   3.216
   27        0.976   2.220   0.015   3.211
   28        0.975   2.197   0.006   3.177
   29        0.961   2.238   0.014   3.213
   30        0.964   2.235   0.014   3.214
   31        0.159   0.002   0.000   0.162
   32        0.158   0.002   0.000   0.161
   33        0.148   0.006   0.000   0.155
   34        0.162   0.002   0.000   0.164
   35        0.161   0.002   0.000   0.163
   36        0.162   0.002   0.000   0.164
   37        0.161   0.002   0.000   0.164
   38        0.161   0.002   0.000   0.164
   39        0.161   0.002   0.000   0.163
   40        0.154   0.006   0.000   0.160
   41        0.155   0.006   0.000   0.161
   42        0.151   0.001   0.000   0.152
   43        0.152   0.001   0.000   0.153
   44        0.150   0.001   0.000   0.151
   45        0.154   0.001   0.000   0.154
   46        0.152   0.001   0.000   0.153
   47        0.152   0.001   0.000   0.152
   48        0.161   0.004   0.000   0.165
   49        0.161   0.004   0.000   0.166
   50        0.160   0.004   0.000   0.164
   51        0.162   0.004   0.000   0.167
   52        0.159   0.002   0.000   0.161
   53        0.159   0.002   0.000   0.162
   54        0.147   0.006   0.000   0.154
   55        0.163   0.002   0.000   0.165
   56        0.164   0.003   0.000   0.167
   57        0.162   0.002   0.000   0.164
   58        0.161   0.002   0.000   0.163
   59        0.161   0.002   0.000   0.164
   60        0.161   0.002   0.000   0.163
   61        0.154   0.006   0.000   0.160
   62        0.155   0.006   0.000   0.161
   63        0.152   0.001   0.000   0.152
   64        0.153   0.001   0.000   0.153
   65        0.152   0.001   0.000   0.152
   66        0.151   0.001   0.000   0.152
   67        0.152   0.001   0.000   0.153
   68        0.152   0.001   0.000   0.153
   69        0.161   0.004   0.000   0.165
   70        0.161   0.004   0.000   0.165
   71        0.161   0.004   0.000   0.165
   72        0.162   0.004   0.000   0.166
--------------------------------------------------
tot          33.14   55.85    3.06   92.05
 

 total amount of memory used by VASP MPI-rank0   563007. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7975. 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):      732.921
                            User time (sec):      656.874
                          System time (sec):       76.047
                         Elapsed time (sec):      734.737
  
                   Maximum memory used (kb):     1304984.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       390462
                          Major page faults:            0
                 Voluntary context switches:        13153