iterations/neb0_image06_iter58_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  10:11:12
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


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

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

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

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

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

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

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

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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.217  0.526  0.329-  31 1.10  32 1.11   8 1.85   7 1.88
   2  0.270  0.396  0.282-  34 1.10  35 1.10  36 1.10   7 1.87
   3  0.140  0.455  0.231-  37 1.10  39 1.10  38 1.10   8 1.87
   4  0.651  0.641  0.483-  52 1.10  53 1.11  12 1.86  13 1.87
   5  0.560  0.581  0.512-  56 1.09  57 1.10  55 1.11  12 1.85
   6  0.593  0.776  0.481-  60 1.10  59 1.10  58 1.10  13 1.89
   7  0.271  0.489  0.288-  18 1.65  17 1.65   2 1.87   1 1.88
   8  0.171  0.535  0.249-  20 1.67  19 1.68   1 1.85   3 1.87
   9  0.361  0.539  0.363-  42 1.47  43 1.50  18 1.64  25 1.75
  10  0.445  0.472  0.348-  44 1.47  45 1.53  27 1.73  25 1.74
  11  0.376  0.420  0.488-  46 1.49  47 1.49  26 1.74  25 1.74
  12  0.611  0.578  0.443-  21 1.64  22 1.64   5 1.85   4 1.86
  13  0.642  0.727  0.437-  24 1.67  23 1.68   4 1.87   6 1.89
  14  0.635  0.422  0.431-  63 1.48  64 1.49  22 1.65  28 1.74
  15  0.568  0.322  0.360-  66 1.47  65 1.49  30 1.74  28 1.79
  16  0.564  0.367  0.557-  68 1.49  67 1.51  29 1.70  28 1.76
  17  0.284  0.519  0.188-  33 0.98   7 1.65
  18  0.309  0.513  0.360-   9 1.64   7 1.65
  19  0.195  0.562  0.156-  40 0.97   8 1.68
  20  0.135  0.595  0.278-  41 0.97   8 1.67
  21  0.596  0.587  0.338-  54 0.97  12 1.64
  22  0.629  0.501  0.459-  12 1.64  14 1.65
  23  0.638  0.715  0.326-  61 0.97  13 1.68
  24  0.689  0.773  0.451-  62 0.98  13 1.67
  25  0.394  0.472  0.401-  10 1.74  11 1.74   9 1.75
  26  0.348  0.459  0.575-  49 1.02  48 1.02  11 1.74
  27  0.454  0.556  0.331-  50 1.00  51 1.02  10 1.73
  28  0.588  0.372  0.450-  14 1.74  16 1.76  15 1.79
  29  0.599  0.386  0.642-  69 1.03  70 1.03  16 1.70
  30  0.603  0.259  0.322-  72 1.02  71 1.02  15 1.74
  31  0.206  0.498  0.388-   1 1.10
  32  0.226  0.577  0.353-   1 1.11
  33  0.259  0.542  0.159-  17 0.98
  34  0.264  0.373  0.348-   2 1.10
  35  0.301  0.377  0.256-   2 1.10
  36  0.243  0.379  0.237-   2 1.10
  37  0.113  0.462  0.181-   3 1.10
  38  0.124  0.438  0.293-   3 1.10
  39  0.161  0.415  0.208-   3 1.10
  40  0.177  0.584  0.112-  19 0.97
  41  0.107  0.582  0.304-  20 0.97
  42  0.377  0.559  0.274-   9 1.47
  43  0.363  0.597  0.426-   9 1.50
  44  0.476  0.435  0.406-  10 1.47
  45  0.448  0.438  0.257-  10 1.53
  46  0.345  0.370  0.452-  11 1.49
  47  0.417  0.388  0.528-  11 1.49
  48  0.316  0.476  0.564-  26 1.02
  49  0.364  0.490  0.619-  26 1.02
  50  0.486  0.565  0.316-  27 1.00
  51  0.444  0.585  0.384-  27 1.02
  52  0.644  0.643  0.555-   4 1.10
  53  0.687  0.629  0.475-   4 1.11
  54  0.610  0.624  0.307-  21 0.97
  55  0.563  0.586  0.585-   5 1.11
  56  0.545  0.533  0.494-   5 1.09
  57  0.537  0.622  0.488-   5 1.10
  58  0.592  0.827  0.452-   6 1.10
  59  0.595  0.782  0.554-   6 1.10
  60  0.561  0.752  0.467-   6 1.10
  61  0.644  0.753  0.287-  23 0.97
  62  0.688  0.806  0.499-  24 0.98
  63  0.645  0.417  0.334-  14 1.48
  64  0.674  0.400  0.486-  14 1.49
  65  0.527  0.290  0.394-  15 1.49
  66  0.560  0.365  0.282-  15 1.47
  67  0.526  0.416  0.565-  16 1.51
  68  0.546  0.298  0.567-  16 1.49
  69  0.605  0.435  0.659-  29 1.03
  70  0.626  0.357  0.657-  29 1.03
  71  0.627  0.270  0.278-  30 1.02
  72  0.612  0.220  0.362-  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)
     0.217351150  0.526388690  0.329231640
     0.269793270  0.395766190  0.282413460
     0.139510400  0.455097960  0.230954700
     0.651273060  0.641372390  0.482911170
     0.559557160  0.581299440  0.511717810
     0.593012760  0.775813810  0.481135010
     0.271166920  0.489196110  0.287949580
     0.170867550  0.534797680  0.249031850
     0.361002290  0.538656320  0.362892310
     0.445157800  0.471660310  0.347617030
     0.376470010  0.420376660  0.487922240
     0.610660680  0.577824830  0.443220500
     0.642499930  0.727299140  0.436663290
     0.634742750  0.422335830  0.430893360
     0.567973230  0.322044350  0.359942740
     0.563904170  0.366677550  0.556549150
     0.283632440  0.519349470  0.188285030
     0.309337120  0.512683330  0.360252290
     0.195351040  0.562294630  0.155513280
     0.135123230  0.595061610  0.277995040
     0.596194280  0.586812540  0.338377990
     0.629016930  0.501331880  0.459458320
     0.637833490  0.715313490  0.326402500
     0.688528400  0.773299800  0.450611740
     0.393705230  0.472418080  0.401218430
     0.348041980  0.458834900  0.574762590
     0.453669490  0.556110860  0.331381490
     0.588226610  0.371995730  0.450082700
     0.598710760  0.385794310  0.642087260
     0.603051470  0.258807920  0.322428900
     0.206266810  0.498053230  0.388324090
     0.225951820  0.577061650  0.353028050
     0.258843930  0.542419970  0.158793120
     0.264466840  0.372524580  0.348088570
     0.301479580  0.376526280  0.255588700
     0.243027030  0.378941750  0.237367370
     0.112973910  0.461641410  0.181195380
     0.123893520  0.438068750  0.293353610
     0.161435210  0.414644470  0.207682410
     0.176616300  0.584346090  0.111995820
     0.107043420  0.581515020  0.303739710
     0.377028260  0.558535000  0.273807360
     0.362507750  0.596809380  0.425955290
     0.476183050  0.435271110  0.405739790
     0.448318930  0.437788930  0.256670060
     0.344940710  0.369652280  0.452382000
     0.416525900  0.387721240  0.527967110
     0.316410390  0.475865710  0.564012690
     0.363521830  0.490098740  0.618555440
     0.485617130  0.565414330  0.315787710
     0.444204760  0.584996820  0.384276360
     0.643971640  0.642984150  0.554921710
     0.687069520  0.629256140  0.474521070
     0.609843600  0.623804350  0.306532310
     0.563489630  0.585595290  0.584786500
     0.545162560  0.533010410  0.494288030
     0.537399520  0.621518000  0.488118730
     0.591901890  0.826546240  0.452075070
     0.594997360  0.782042370  0.554111990
     0.560526440  0.752457400  0.466671660
     0.643921070  0.752733390  0.286867290
     0.688246730  0.805571820  0.499378430
     0.644779120  0.416896020  0.334273240
     0.673521690  0.400356740  0.485945830
     0.526694010  0.289522510  0.393790940
     0.560307620  0.364571430  0.281609960
     0.526135870  0.416362420  0.565269900
     0.546262380  0.297589930  0.567423940
     0.604861510  0.434848660  0.658648720
     0.626341780  0.357292470  0.656677300
     0.627421990  0.269753410  0.277647160
     0.612199360  0.219977340  0.362033900

  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) 
   0.21735115  0.52638869  0.32923164
   0.26979327  0.39576619  0.28241346
   0.13951040  0.45509796  0.23095470
   0.65127306  0.64137239  0.48291117
   0.55955716  0.58129944  0.51171781
   0.59301276  0.77581381  0.48113501
   0.27116692  0.48919611  0.28794958
   0.17086755  0.53479768  0.24903185
   0.36100229  0.53865632  0.36289231
   0.44515780  0.47166031  0.34761703
   0.37647001  0.42037666  0.48792224
   0.61066068  0.57782483  0.44322050
   0.64249993  0.72729914  0.43666329
   0.63474275  0.42233583  0.43089336
   0.56797323  0.32204435  0.35994274
   0.56390417  0.36667755  0.55654915
   0.28363244  0.51934947  0.18828503
   0.30933712  0.51268333  0.36025229
   0.19535104  0.56229463  0.15551328
   0.13512323  0.59506161  0.27799504
   0.59619428  0.58681254  0.33837799
   0.62901693  0.50133188  0.45945832
   0.63783349  0.71531349  0.32640250
   0.68852840  0.77329980  0.45061174
   0.39370523  0.47241808  0.40121843
   0.34804198  0.45883490  0.57476259
   0.45366949  0.55611086  0.33138149
   0.58822661  0.37199573  0.45008270
   0.59871076  0.38579431  0.64208726
   0.60305147  0.25880792  0.32242890
   0.20626681  0.49805323  0.38832409
   0.22595182  0.57706165  0.35302805
   0.25884393  0.54241997  0.15879312
   0.26446684  0.37252458  0.34808857
   0.30147958  0.37652628  0.25558870
   0.24302703  0.37894175  0.23736737
   0.11297391  0.46164141  0.18119538
   0.12389352  0.43806875  0.29335361
   0.16143521  0.41464447  0.20768241
   0.17661630  0.58434609  0.11199582
   0.10704342  0.58151502  0.30373971
   0.37702826  0.55853500  0.27380736
   0.36250775  0.59680938  0.42595529
   0.47618305  0.43527111  0.40573979
   0.44831893  0.43778893  0.25667006
   0.34494071  0.36965228  0.45238200
   0.41652590  0.38772124  0.52796711
   0.31641039  0.47586571  0.56401269
   0.36352183  0.49009874  0.61855544
   0.48561713  0.56541433  0.31578771
   0.44420476  0.58499682  0.38427636
   0.64397164  0.64298415  0.55492171
   0.68706952  0.62925614  0.47452107
   0.60984360  0.62380435  0.30653231
   0.56348963  0.58559529  0.58478650
   0.54516256  0.53301041  0.49428803
   0.53739952  0.62151800  0.48811873
   0.59190189  0.82654624  0.45207507
   0.59499736  0.78204237  0.55411199
   0.56052644  0.75245740  0.46667166
   0.64392107  0.75273339  0.28686729
   0.68824673  0.80557182  0.49937843
   0.64477912  0.41689602  0.33427324
   0.67352169  0.40035674  0.48594583
   0.52669401  0.28952251  0.39379094
   0.56030762  0.36457143  0.28160996
   0.52613587  0.41636242  0.56526990
   0.54626238  0.29758993  0.56742394
   0.60486151  0.43484866  0.65864872
   0.62634178  0.35729247  0.65667730
   0.62742199  0.26975341  0.27764716
   0.61219936  0.21997734  0.36203390
 
 position of ions in cartesian coordinates  (Angst):
   6.52053450 10.52777380  4.93847460
   8.09379810  7.91532380  4.23620190
   4.18531200  9.10195920  3.46432050
  19.53819180 12.82744780  7.24366755
  16.78671480 11.62598880  7.67576715
  17.79038280 15.51627620  7.21702515
   8.13500760  9.78392220  4.31924370
   5.12602650 10.69595360  3.73547775
  10.83006870 10.77312640  5.44338465
  13.35473400  9.43320620  5.21425545
  11.29410030  8.40753320  7.31883360
  18.31982040 11.55649660  6.64830750
  19.27499790 14.54598280  6.54994935
  19.04228250  8.44671660  6.46340040
  17.03919690  6.44088700  5.39914110
  16.91712510  7.33355100  8.34823725
   8.50897320 10.38698940  2.82427545
   9.28011360 10.25366660  5.40378435
   5.86053120 11.24589260  2.33269920
   4.05369690 11.90123220  4.16992560
  17.88582840 11.73625080  5.07566985
  18.87050790 10.02663760  6.89187480
  19.13500470 14.30626980  4.89603750
  20.65585200 15.46599600  6.75917610
  11.81115690  9.44836160  6.01827645
  10.44125940  9.17669800  8.62143885
  13.61008470 11.12221720  4.97072235
  17.64679830  7.43991460  6.75124050
  17.96132280  7.71588620  9.63130890
  18.09154410  5.17615840  4.83643350
   6.18800430  9.96106460  5.82486135
   6.77855460 11.54123300  5.29542075
   7.76531790 10.84839940  2.38189680
   7.93400520  7.45049160  5.22132855
   9.04438740  7.53052560  3.83383050
   7.29081090  7.57883500  3.56051055
   3.38921730  9.23282820  2.71793070
   3.71680560  8.76137500  4.40030415
   4.84305630  8.29288940  3.11523615
   5.29848900 11.68692180  1.67993730
   3.21130260 11.63030040  4.55609565
  11.31084780 11.17070000  4.10711040
  10.87523250 11.93618760  6.38932935
  14.28549150  8.70542220  6.08609685
  13.44956790  8.75577860  3.85005090
  10.34822130  7.39304560  6.78573000
  12.49577700  7.75442480  7.91950665
   9.49231170  9.51731420  8.46019035
  10.90565490  9.80197480  9.27833160
  14.56851390 11.30828660  4.73681565
  13.32614280 11.69993640  5.76414540
  19.31914920 12.85968300  8.32382565
  20.61208560 12.58512280  7.11781605
  18.29530800 12.47608700  4.59798465
  16.90468890 11.71190580  8.77179750
  16.35487680 10.66020820  7.41432045
  16.12198560 12.43036000  7.32178095
  17.75705670 16.53092480  6.78112605
  17.84992080 15.64084740  8.31167985
  16.81579320 15.04914800  7.00007490
  19.31763210 15.05466780  4.30300935
  20.64740190 16.11143640  7.49067645
  19.34337360  8.33792040  5.01409860
  20.20565070  8.00713480  7.28918745
  15.80082030  5.79045020  5.90686410
  16.80922860  7.29142860  4.22414940
  15.78407610  8.32724840  8.47904850
  16.38787140  5.95179860  8.51135910
  18.14584530  8.69697320  9.87973080
  18.79025340  7.14584940  9.85015950
  18.82265970  5.39506820  4.16470740
  18.36598080  4.39954680  5.43050850
 


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


 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   563026. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7994. 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         2394
 Maximum index for augmentation-charges         1425 (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) : 0.1447969E+04  (-0.4424050E+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  =     14793.67747427
  -Hartree energ DENC   =    -20309.16058939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.13397812
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.03841898
  eigenvalues    EBANDS =     -1106.57047645
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1447.96875773 eV

  energy without entropy =     1447.93033874  energy(sigma->0) =     1447.95595140


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




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



 eigenvalue-minimisations  :   417
 total energy-change (2. order) :-0.1216557E+04  (-0.1139786E+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  =     14793.67747427
  -Hartree energ DENC   =    -20309.16058939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.13397812
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.05079722
  eigenvalues    EBANDS =     -2323.14014915
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       231.41146326 eV

  energy without entropy =      231.36066604  energy(sigma->0) =      231.39453085


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




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



 eigenvalue-minimisations  :   363
 total energy-change (2. order) :-0.5988284E+03  (-0.5954241E+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  =     14793.67747427
  -Hartree energ DENC   =    -20309.16058939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.13397812
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.01749726
  eigenvalues    EBANDS =     -2921.93525378
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -367.41694133 eV

  energy without entropy =     -367.43443860  energy(sigma->0) =     -367.42277375


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) :-0.6556306E+02  (-0.6530773E+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  =     14793.67747427
  -Hartree energ DENC   =    -20309.16058939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.13397812
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.02373832
  eigenvalues    EBANDS =     -2987.50455091
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -432.97999740 eV

  energy without entropy =     -433.00373572  energy(sigma->0) =     -432.98791017


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




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



 eigenvalue-minimisations  :   345
 total energy-change (2. order) :-0.1428134E+01  (-0.1425918E+01)
 number of electron     183.9999939 magnetization 
 augmentation part        8.2923722 magnetization 

 Broyden mixing:
  rms(total) = 0.42767E+01    rms(broyden)= 0.42742E+01
  rms(prec ) = 0.44371E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -20309.16058939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       424.13397812
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.02378332
  eigenvalues    EBANDS =     -2988.93273012
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -434.40813160 eV

  energy without entropy =     -434.43191493  energy(sigma->0) =     -434.41605938


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) : 0.4601132E+02  (-0.1517104E+02)
 number of electron     183.9999952 magnetization 
 augmentation part        6.3798873 magnetization 

 Broyden mixing:
  rms(total) = 0.20926E+01    rms(broyden)= 0.20918E+01
  rms(prec ) = 0.21305E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1460
  1.1460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -20739.12077846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       449.46701624
  PAW double counting   =     10146.85503952   -10001.38700115
  entropy T*S    EENTRO =         0.03051251
  eigenvalues    EBANDS =     -2533.16077774
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -388.39680921 eV

  energy without entropy =     -388.42732172  energy(sigma->0) =     -388.40698005


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




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



 eigenvalue-minimisations  :   345
 total energy-change (2. order) : 0.3457291E+01  (-0.1273233E+01)
 number of electron     183.9999953 magnetization 
 augmentation part        6.0945499 magnetization 

 Broyden mixing:
  rms(total) = 0.10437E+01    rms(broyden)= 0.10435E+01
  rms(prec ) = 0.10689E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2848
  1.2848  1.2848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -20880.34214182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       457.57474397
  PAW double counting   =     15068.04248878   -14923.27956288
  entropy T*S    EENTRO =         0.02322468
  eigenvalues    EBANDS =     -2395.87745040
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -384.93951780 eV

  energy without entropy =     -384.96274247  energy(sigma->0) =     -384.94725935


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) : 0.1466488E+01  (-0.2060966E+00)
 number of electron     183.9999951 magnetization 
 augmentation part        6.1848782 magnetization 

 Broyden mixing:
  rms(total) = 0.43040E+00    rms(broyden)= 0.43035E+00
  rms(prec ) = 0.44938E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4753
  2.2778  1.0740  1.0740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -20954.75613189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       461.59724950
  PAW double counting   =     17317.20940857   -17172.66587119
  entropy T*S    EENTRO =         0.02845950
  eigenvalues    EBANDS =     -2323.80532396
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.47302960 eV

  energy without entropy =     -383.50148910  energy(sigma->0) =     -383.48251610


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) : 0.5703388E+00  (-0.8024703E-01)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1625682 magnetization 

 Broyden mixing:
  rms(total) = 0.10516E+00    rms(broyden)= 0.10502E+00
  rms(prec ) = 0.12531E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3277
  2.3186  1.0566  1.0566  0.8792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21038.90893172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       465.76100532
  PAW double counting   =     19009.47140035   -18865.22548549
  entropy T*S    EENTRO =         0.04413648
  eigenvalues    EBANDS =     -2242.96399565
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.90269084 eV

  energy without entropy =     -382.94682732  energy(sigma->0) =     -382.91740300


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




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



 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.5823507E-01  (-0.1236651E-01)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1489586 magnetization 

 Broyden mixing:
  rms(total) = 0.79986E-01    rms(broyden)= 0.79876E-01
  rms(prec ) = 0.97524E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2784
  2.2361  1.4366  1.0536  1.0536  0.6121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21057.85657120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.29477722
  PAW double counting   =     19093.74077662   -18949.47445204
  entropy T*S    EENTRO =         0.04366123
  eigenvalues    EBANDS =     -2224.51182747
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.84445578 eV

  energy without entropy =     -382.88811700  energy(sigma->0) =     -382.85900952


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




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



 eigenvalue-minimisations  :   345
 total energy-change (2. order) : 0.2708961E-01  (-0.8989242E-02)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1480996 magnetization 

 Broyden mixing:
  rms(total) = 0.63807E-01    rms(broyden)= 0.63688E-01
  rms(prec ) = 0.79859E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3675
  2.2362  2.2362  1.1545  1.1545  0.9500  0.4735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21073.68068072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.54209086
  PAW double counting   =     19076.94723822   -18932.61737047
  entropy T*S    EENTRO =         0.05141448
  eigenvalues    EBANDS =     -2208.97923842
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.81736617 eV

  energy without entropy =     -382.86878065  energy(sigma->0) =     -382.83450433


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) : 0.2682209E-01  (-0.1300915E-01)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1449025 magnetization 

 Broyden mixing:
  rms(total) = 0.68616E-01    rms(broyden)= 0.68385E-01
  rms(prec ) = 0.80698E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3268
  2.4721  2.4721  1.1245  1.1245  0.9433  0.7775  0.3740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21097.01102823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.93423238
  PAW double counting   =     19080.03023615   -18935.62895356
  entropy T*S    EENTRO =         0.04975082
  eigenvalues    EBANDS =     -2186.08396151
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.79054408 eV

  energy without entropy =     -382.84029490  energy(sigma->0) =     -382.80712769


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




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



 eigenvalue-minimisations  :   345
 total energy-change (2. order) : 0.1198876E-01  (-0.6770578E-02)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1454801 magnetization 

 Broyden mixing:
  rms(total) = 0.22915E-01    rms(broyden)= 0.22741E-01
  rms(prec ) = 0.33571E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2987
  2.6327  2.6327  1.0853  1.0853  0.9919  0.9919  0.6035  0.3664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21108.97377223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.12828220
  PAW double counting   =     19072.92663591   -18928.50731724
  entropy T*S    EENTRO =         0.05252896
  eigenvalues    EBANDS =     -2174.32409278
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.77855532 eV

  energy without entropy =     -382.83108428  energy(sigma->0) =     -382.79606497


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) :-0.3203265E-02  (-0.8760498E-03)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1410144 magnetization 

 Broyden mixing:
  rms(total) = 0.21396E-01    rms(broyden)= 0.21353E-01
  rms(prec ) = 0.28921E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2828
  2.8858  2.6536  1.1732  1.1732  1.0134  1.0134  0.7858  0.4813  0.3657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21119.35775952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.25845533
  PAW double counting   =     19053.09498903   -18908.66467618
  entropy T*S    EENTRO =         0.05085778
  eigenvalues    EBANDS =     -2164.08280489
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.78175858 eV

  energy without entropy =     -382.83261637  energy(sigma->0) =     -382.79871118


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) :-0.4794310E-02  (-0.3352793E-03)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1406644 magnetization 

 Broyden mixing:
  rms(total) = 0.13694E-01    rms(broyden)= 0.13680E-01
  rms(prec ) = 0.20038E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3557
  3.3463  2.4848  1.6211  1.1911  1.1911  0.9824  0.9824  0.9003  0.4902  0.3671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21127.31861345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.33589582
  PAW double counting   =     19036.98489355   -18892.54540600
  entropy T*S    EENTRO =         0.05053851
  eigenvalues    EBANDS =     -2156.21304119
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.78655289 eV

  energy without entropy =     -382.83709140  energy(sigma->0) =     -382.80339906


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




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



 eigenvalue-minimisations  :   291
 total energy-change (2. order) :-0.1201316E-01  (-0.4584015E-03)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1410860 magnetization 

 Broyden mixing:
  rms(total) = 0.14573E-01    rms(broyden)= 0.14546E-01
  rms(prec ) = 0.18175E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3734
  3.9600  2.4969  1.7260  1.2136  0.9575  0.9575  0.9852  0.9852  0.9544  0.5020
  0.3692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21137.30297242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.41914186
  PAW double counting   =     19026.83142628   -18882.38774786
  entropy T*S    EENTRO =         0.05224032
  eigenvalues    EBANDS =     -2146.32983412
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.79856606 eV

  energy without entropy =     -382.85080638  energy(sigma->0) =     -382.81597950


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




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



 eigenvalue-minimisations  :   327
 total energy-change (2. order) :-0.6115820E-02  (-0.3696893E-03)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1405175 magnetization 

 Broyden mixing:
  rms(total) = 0.12798E-01    rms(broyden)= 0.12743E-01
  rms(prec ) = 0.15524E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3463
  4.1030  2.4992  1.8415  1.4579  1.1004  1.1004  0.9467  0.8309  0.8309  0.3701
  0.5596  0.5151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21142.48987275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.44574452
  PAW double counting   =     19015.07243333   -18870.62320916
  entropy T*S    EENTRO =         0.04944225
  eigenvalues    EBANDS =     -2141.17839994
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.80468188 eV

  energy without entropy =     -382.85412412  energy(sigma->0) =     -382.82116263


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) :-0.6281220E-02  (-0.9938073E-04)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1410155 magnetization 

 Broyden mixing:
  rms(total) = 0.61462E-02    rms(broyden)= 0.61341E-02
  rms(prec ) = 0.81560E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4069
  4.9652  2.3623  2.3623  1.2830  1.2830  1.0057  1.0057  1.0715  0.8429  0.6214
  0.6214  0.3698  0.4962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21144.78971337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.45124351
  PAW double counting   =     19016.62167289   -18872.17290582
  entropy T*S    EENTRO =         0.05064547
  eigenvalues    EBANDS =     -2138.89108564
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.81096310 eV

  energy without entropy =     -382.86160856  energy(sigma->0) =     -382.82784492


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




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



 eigenvalue-minimisations  :   309
 total energy-change (2. order) :-0.6571512E-02  (-0.5564197E-04)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1405946 magnetization 

 Broyden mixing:
  rms(total) = 0.33857E-02    rms(broyden)= 0.33758E-02
  rms(prec ) = 0.48162E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5067
  6.0398  2.8280  2.4142  1.3558  1.3223  1.3223  1.0686  1.0686  0.8054  0.8054
  0.6706  0.3699  0.5311  0.4914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21148.21077049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.46991053
  PAW double counting   =     19019.55273746   -18875.10364795
  entropy T*S    EENTRO =         0.05058058
  eigenvalues    EBANDS =     -2135.49552461
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.81753461 eV

  energy without entropy =     -382.86811519  energy(sigma->0) =     -382.83439480


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




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



 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.7191605E-02  (-0.4552547E-04)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1403592 magnetization 

 Broyden mixing:
  rms(total) = 0.32105E-02    rms(broyden)= 0.32032E-02
  rms(prec ) = 0.39502E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5323
  6.4714  2.9752  2.4414  1.7707  1.2070  1.2070  1.1046  1.1046  0.9020  0.9020
  0.7703  0.7703  0.3700  0.5085  0.4799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21150.26003305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.46677728
  PAW double counting   =     19022.97707652   -18878.52790509
  entropy T*S    EENTRO =         0.05102061
  eigenvalues    EBANDS =     -2133.45084236
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.82472621 eV

  energy without entropy =     -382.87574682  energy(sigma->0) =     -382.84173308


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.4284569E-02  (-0.2184086E-04)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1406257 magnetization 

 Broyden mixing:
  rms(total) = 0.22566E-02    rms(broyden)= 0.22552E-02
  rms(prec ) = 0.27840E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6180
  7.1156  3.5847  2.3889  1.9906  1.7030  1.1593  1.1593  1.0933  1.0933  0.9415
  0.7871  0.7871  0.7040  0.3699  0.5220  0.4880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21150.81054071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.45906576
  PAW double counting   =     19025.61685100   -18881.16653211
  entropy T*S    EENTRO =         0.05104435
  eigenvalues    EBANDS =     -2132.89807893
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.82901078 eV

  energy without entropy =     -382.88005513  energy(sigma->0) =     -382.84602557


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




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



 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.3829832E-02  (-0.2340178E-04)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1405756 magnetization 

 Broyden mixing:
  rms(total) = 0.12809E-02    rms(broyden)= 0.12797E-02
  rms(prec ) = 0.15515E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6384
  7.5122  3.7476  2.3990  2.3990  1.6363  1.0321  1.0321  1.2414  1.0996  1.0996
  0.9768  0.7817  0.7817  0.7399  0.3699  0.5162  0.4871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21151.24696132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.45189659
  PAW double counting   =     19028.29797007   -18883.84760796
  entropy T*S    EENTRO =         0.05095384
  eigenvalues    EBANDS =     -2132.45827170
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.83284062 eV

  energy without entropy =     -382.88379445  energy(sigma->0) =     -382.84982523


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




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



 eigenvalue-minimisations  :   282
 total energy-change (2. order) :-0.1010111E-02  (-0.3368920E-05)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1404667 magnetization 

 Broyden mixing:
  rms(total) = 0.90023E-03    rms(broyden)= 0.89745E-03
  rms(prec ) = 0.10859E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6854
  7.8813  4.2487  2.5345  2.5345  1.4797  1.4797  1.1819  1.1819  1.1055  1.1055
  0.9428  0.9428  0.7850  0.7850  0.7749  0.3699  0.5165  0.4868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21151.36629959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.45055681
  PAW double counting   =     19027.88597002   -18883.43540100
  entropy T*S    EENTRO =         0.05083562
  eigenvalues    EBANDS =     -2132.33869246
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.83385073 eV

  energy without entropy =     -382.88468635  energy(sigma->0) =     -382.85079593


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




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



 eigenvalue-minimisations  :   282
 total energy-change (2. order) :-0.8860787E-03  (-0.4499927E-05)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1403174 magnetization 

 Broyden mixing:
  rms(total) = 0.67337E-03    rms(broyden)= 0.67266E-03
  rms(prec ) = 0.78280E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6705
  7.8953  4.4781  2.4818  2.4818  1.5341  1.5341  1.1818  1.1818  1.2636  1.1253
  1.1253  0.7813  0.7813  0.8842  0.8842  0.7515  0.3699  0.5168  0.4869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21151.43273406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.44938282
  PAW double counting   =     19028.11396815   -18883.66363663
  entropy T*S    EENTRO =         0.05080860
  eigenvalues    EBANDS =     -2132.27170556
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.83473681 eV

  energy without entropy =     -382.88554540  energy(sigma->0) =     -382.85167301


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




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



 eigenvalue-minimisations  :   237
 total energy-change (2. order) :-0.2320764E-03  (-0.4371949E-06)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1403368 magnetization 

 Broyden mixing:
  rms(total) = 0.36471E-03    rms(broyden)= 0.36426E-03
  rms(prec ) = 0.46280E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7356
  8.3167  4.9162  2.7350  2.7350  1.7924  1.7924  1.2371  1.2371  1.0769  1.0769
  1.0918  1.0918  1.0306  0.7858  0.7858  0.8450  0.7912  0.3699  0.5166  0.4869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21151.45303924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.44905508
  PAW double counting   =     19028.08149933   -18883.63126706
  entropy T*S    EENTRO =         0.05084503
  eigenvalues    EBANDS =     -2132.25124189
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.83496888 eV

  energy without entropy =     -382.88581391  energy(sigma->0) =     -382.85191722


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




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



 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.3350644E-03  (-0.1620042E-05)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1404010 magnetization 

 Broyden mixing:
  rms(total) = 0.37343E-03    rms(broyden)= 0.37307E-03
  rms(prec ) = 0.42372E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7242
  8.3839  5.3859  2.8916  2.5583  1.8972  1.8972  1.1569  1.1569  1.0955  1.0955
  1.1280  1.1280  0.7863  0.7863  0.9696  0.8840  0.8840  0.7506  0.3699  0.4869
  0.5167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21151.48265127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.44860174
  PAW double counting   =     19027.20705163   -18882.75670666
  entropy T*S    EENTRO =         0.05083558
  eigenvalues    EBANDS =     -2132.22161484
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.83530395 eV

  energy without entropy =     -382.88613953  energy(sigma->0) =     -382.85224914


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




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



 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.6082968E-04  (-0.2181456E-06)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1403856 magnetization 

 Broyden mixing:
  rms(total) = 0.17301E-03    rms(broyden)= 0.17263E-03
  rms(prec ) = 0.21912E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7558
  8.5132  5.5897  3.0307  2.4241  2.3026  1.9199  1.3591  1.3591  1.1537  1.1537
  1.1628  1.1628  0.7829  0.7829  1.0208  0.9220  0.9220  0.9379  0.7539  0.3699
  0.4869  0.5167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21151.49464301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.44898727
  PAW double counting   =     19027.39266317   -18882.94245471
  entropy T*S    EENTRO =         0.05085396
  eigenvalues    EBANDS =     -2132.20995133
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.83536478 eV

  energy without entropy =     -382.88621874  energy(sigma->0) =     -382.85231610


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




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



 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.9259335E-04  (-0.6310360E-06)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1403088 magnetization 

 Broyden mixing:
  rms(total) = 0.40137E-03    rms(broyden)= 0.40114E-03
  rms(prec ) = 0.42137E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7470
  8.5664  5.8285  3.3214  2.4676  2.1148  2.1148  1.1415  1.1415  1.3560  1.2360
  1.2360  1.0809  1.0809  1.1108  1.0223  0.7837  0.7837  0.8317  0.8317  0.7570
  0.3699  0.5167  0.4869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21151.51666374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.44939902
  PAW double counting   =     19027.45555772   -18883.00543186
  entropy T*S    EENTRO =         0.05085104
  eigenvalues    EBANDS =     -2132.18834941
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.83545737 eV

  energy without entropy =     -382.88630841  energy(sigma->0) =     -382.85240772


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




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



 eigenvalue-minimisations  :   219
 total energy-change (2. order) :-0.2840831E-04  (-0.1573910E-06)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1403271 magnetization 

 Broyden mixing:
  rms(total) = 0.20351E-03    rms(broyden)= 0.20349E-03
  rms(prec ) = 0.21753E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7493
  8.5893  6.0464  3.5012  2.4341  2.4341  1.7701  1.7701  1.1639  1.1639  1.1767
  1.1767  1.1508  1.1508  0.7834  0.7834  0.9810  0.9810  0.9915  0.9915  0.8109
  0.7594  0.3699  0.5167  0.4869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21151.51749841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.44902083
  PAW double counting   =     19027.25952282   -18882.80927182
  entropy T*S    EENTRO =         0.05085264
  eigenvalues    EBANDS =     -2132.18729171
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.83548578 eV

  energy without entropy =     -382.88633841  energy(sigma->0) =     -382.85243666


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




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



 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.1740909E-04  (-0.3365562E-06)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1404021 magnetization 

 Broyden mixing:
  rms(total) = 0.18929E-03    rms(broyden)= 0.18895E-03
  rms(prec ) = 0.19979E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7619
  8.6149  6.3765  3.8294  2.6782  2.4704  1.6391  1.6391  1.3878  1.3878  1.0534
  1.0534  1.1698  1.1698  1.1488  1.1488  1.0319  0.7834  0.7834  0.8415  0.8415
  0.8704  0.7555  0.3699  0.5167  0.4869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21151.51914566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.44886609
  PAW double counting   =     19027.16883388   -18882.71853865
  entropy T*S    EENTRO =         0.05085328
  eigenvalues    EBANDS =     -2132.18555200
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.83550319 eV

  energy without entropy =     -382.88635647  energy(sigma->0) =     -382.85245428


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




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



 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.1435639E-04  (-0.8839634E-07)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1403823 magnetization 

 Broyden mixing:
  rms(total) = 0.43352E-04    rms(broyden)= 0.43303E-04
  rms(prec ) = 0.54100E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7907
  8.7365  6.6398  4.1894  2.6645  2.6645  2.0430  1.0609  1.0609  1.4659  1.4659
  1.3358  1.3358  1.1699  1.1699  1.1338  1.1338  0.7829  0.7829  0.9432  0.9432
  0.8537  0.8537  0.7530  0.3699  0.5167  0.4869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21151.52707206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.44911571
  PAW double counting   =     19027.23890185   -18882.78872090
  entropy T*S    EENTRO =         0.05084983
  eigenvalues    EBANDS =     -2132.17777184
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.83551754 eV

  energy without entropy =     -382.88636737  energy(sigma->0) =     -382.85246749


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




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



 eigenvalue-minimisations  :   219
 total energy-change (2. order) :-0.1029351E-04  (-0.8050761E-07)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1403576 magnetization 

 Broyden mixing:
  rms(total) = 0.98722E-04    rms(broyden)= 0.98629E-04
  rms(prec ) = 0.10350E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7816
  8.8012  6.8704  4.4822  2.8233  2.6120  1.8163  1.8163  1.5402  1.0252  1.0252
  1.2518  1.2518  1.2018  1.2018  1.0979  1.0979  0.7835  0.7835  0.9663  0.9663
  0.8555  0.8555  0.8425  0.7613  0.3699  0.5167  0.4869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21151.53175762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.44914730
  PAW double counting   =     19027.30224857   -18882.85207326
  entropy T*S    EENTRO =         0.05085262
  eigenvalues    EBANDS =     -2132.17312531
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.83552784 eV

  energy without entropy =     -382.88638046  energy(sigma->0) =     -382.85247871


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




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



 eigenvalue-minimisations  :   219
 total energy-change (2. order) :-0.3695743E-05  (-0.1594535E-07)
 number of electron     183.9999952 magnetization 
 augmentation part        6.1403576 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14793.67747427
  -Hartree energ DENC   =    -21151.53210810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.44908590
  PAW double counting   =     19027.28563495   -18882.83543368
  entropy T*S    EENTRO =         0.05085358
  eigenvalues    EBANDS =     -2132.17274405
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.83553153 eV

  energy without entropy =     -382.88638511  energy(sigma->0) =     -382.85248273


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




 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 -57.5080       2 -57.4014       3 -57.9360       4 -57.7183       5 -57.4081
       6 -58.0478       7 -93.0253       8 -93.4539       9 -93.0005      10 -92.8164
      11 -92.7793      12 -93.0960      13 -93.6495      14 -93.1180      15 -92.9223
      16 -92.7286      17 -79.3527      18 -79.7282      19 -80.3962      20 -80.1761
      21 -79.7181      22 -79.7501      23 -80.4561      24 -80.2549      25 -71.9673
      26 -72.2138      27 -72.2261      28 -71.9296      29 -72.1682      30 -72.3610
      31 -41.6644      32 -41.5609      33 -43.3996      34 -41.1757      35 -41.1395
      36 -41.2416      37 -41.7532      38 -41.7896      39 -41.7125      40 -44.7492
      41 -44.6721      42 -39.7180      43 -39.8571      44 -39.8706      45 -39.6816
      46 -39.6862      47 -39.7908      48 -42.8479      49 -42.8913      50 -43.0627
      51 -43.0368      52 -41.8678      53 -41.6953      54 -43.8614      55 -41.3188
      56 -41.3630      57 -41.2791      58 -41.7749      59 -41.8036      60 -41.7352
      61 -44.7665      62 -44.6258      63 -39.9984      64 -39.7518      65 -39.9572
      66 -40.0569      67 -39.5372      68 -39.8036      69 -42.8117      70 -42.8035
      71 -43.0602      72 -43.0935
 
 
 
 E-fermi :  -5.1786     XC(G=0):  -1.0276     alpha+bet : -0.5867


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9933      2.00000
      2     -24.9675      2.00000
      3     -24.4609      2.00000
      4     -24.4135      2.00000
      5     -24.2934      2.00000
      6     -24.1045      2.00000
      7     -23.6990      2.00000
      8     -23.5651      2.00000
      9     -20.7882      2.00000
     10     -20.4910      2.00000
     11     -20.3130      2.00000
     12     -20.3109      2.00000
     13     -19.5349      2.00000
     14     -19.4476      2.00000
     15     -17.2941      2.00000
     16     -17.2106      2.00000
     17     -16.8233      2.00000
     18     -16.6744      2.00000
     19     -16.3575      2.00000
     20     -16.2436      2.00000
     21     -13.6835      2.00000
     22     -13.5752      2.00000
     23     -13.3755      2.00000
     24     -13.2241      2.00000
     25     -12.8713      2.00000
     26     -12.7583      2.00000
     27     -12.5279      2.00000
     28     -12.4529      2.00000
     29     -12.3586      2.00000
     30     -12.1596      2.00000
     31     -11.8322      2.00000
     32     -11.6270      2.00000
     33     -11.4728      2.00000
     34     -11.4376      2.00000
     35     -11.2196      2.00000
     36     -11.1961      2.00000
     37     -10.5426      2.00000
     38     -10.4735      2.00000
     39     -10.3059      2.00000
     40     -10.1652      2.00000
     41     -10.0347      2.00000
     42      -9.9024      2.00000
     43      -9.7954      2.00000
     44      -9.7585      2.00000
     45      -9.6636      2.00000
     46      -9.5847      2.00000
     47      -9.5445      2.00000
     48      -9.4811      2.00000
     49      -9.3912      2.00000
     50      -9.3784      2.00000
     51      -9.2592      2.00000
     52      -9.1555      2.00000
     53      -9.0963      2.00000
     54      -9.0429      2.00000
     55      -9.0031      2.00000
     56      -8.9257      2.00000
     57      -8.7624      2.00000
     58      -8.7575      2.00000
     59      -8.6169      2.00000
     60      -8.5965      2.00000
     61      -8.5356      2.00000
     62      -8.4193      2.00000
     63      -8.2147      2.00000
     64      -8.1701      2.00000
     65      -8.0835      2.00000
     66      -8.0433      2.00000
     67      -7.8991      2.00000
     68      -7.8675      2.00000
     69      -7.8360      2.00000
     70      -7.7548      2.00000
     71      -7.6346      2.00000
     72      -7.5506      2.00000
     73      -7.4666      2.00000
     74      -7.3465      2.00000
     75      -7.2217      2.00000
     76      -7.1912      2.00000
     77      -7.1815      2.00000
     78      -6.9848      2.00000
     79      -6.9441      2.00000
     80      -6.8648      2.00000
     81      -6.7849      2.00000
     82      -6.7087      2.00000
     83      -6.6122      2.00000
     84      -6.5430      2.00000
     85      -6.0932      2.00000
     86      -5.9776      2.00000
     87      -5.9267      2.00000
     88      -5.7326      2.00064
     89      -5.4548      2.06489
     90      -5.3890      2.05947
     91      -5.3387      1.98036
     92      -5.3117      1.89465
     93      -0.8366     -0.00000
     94      -0.7331     -0.00000
     95      -0.4038     -0.00000
     96      -0.3184     -0.00000
     97      -0.2253     -0.00000
     98      -0.1290     -0.00000
     99      -0.0788     -0.00000
    100      -0.0104     -0.00000
    101       0.1503      0.00000
    102       0.1921      0.00000
    103       0.2507      0.00000
    104       0.3211      0.00000
    105       0.3753      0.00000
    106       0.3991      0.00000
    107       0.5116      0.00000
    108       0.5146      0.00000
    109       0.5515      0.00000
    110       0.5890      0.00000
    111       0.6011      0.00000
    112       0.6734      0.00000
    113       0.6912      0.00000
    114       0.7080      0.00000
    115       0.7553      0.00000
    116       0.7882      0.00000
    117       0.7971      0.00000
    118       0.8259      0.00000
    119       0.8482      0.00000
    120       0.8810      0.00000
    121       0.8896      0.00000
    122       0.9215      0.00000
    123       0.9641      0.00000
    124       1.0258      0.00000
    125       1.0477      0.00000
    126       1.0826      0.00000
    127       1.0975      0.00000
    128       1.1106      0.00000
    129       1.1479      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
 10.176  13.531   0.001   0.003  -0.001  -0.004  -0.010   0.003
 13.531  17.992   0.002   0.004  -0.001  -0.005  -0.014   0.004
  0.001   0.002  -4.312   0.002  -0.003   8.437  -0.003   0.005
  0.003   0.004   0.002  -4.310   0.001  -0.003   8.433  -0.001
 -0.001  -0.001  -0.003   0.001  -4.306   0.005  -0.001   8.426
 -0.004  -0.005   8.437  -0.003   0.005 -18.645   0.005  -0.010
 -0.010  -0.014  -0.003   8.433  -0.001   0.005 -18.636   0.003
  0.003   0.004   0.005  -0.001   8.426  -0.010   0.003 -18.622
 total augmentation occupancy for first ion, spin component:           1
  7.304  -3.103   0.099   0.196  -0.030   0.015   0.031  -0.005
 -3.103   1.346  -0.075  -0.157   0.029  -0.008  -0.017   0.003
  0.099  -0.075   1.590  -0.002  -0.006   0.137  -0.003   0.006
  0.196  -0.157  -0.002   1.593   0.009  -0.003   0.132  -0.001
 -0.030   0.029  -0.006   0.009   1.614   0.006  -0.001   0.125
  0.015  -0.008   0.137  -0.003   0.006   0.012  -0.001   0.001
  0.031  -0.017  -0.003   0.132  -0.001  -0.001   0.011  -0.000
 -0.005   0.003   0.006  -0.001   0.125   0.001  -0.000   0.010


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    12.76275    12.76275    12.76275
  Ewald    4752.67028  4328.42718  5712.56747   607.13452  -511.45666  1205.46673
  Hartree  6730.53847  6449.02813  7971.96038   542.87310  -433.46185  1182.95325
  E(xc)    -723.90694  -724.38671  -724.33604     0.07523    -0.23977    -0.23481
  Local  -13465.52563-12768.15305-15660.39794 -1149.64905   924.46440 -2394.28576
  n-local   -65.56113   -61.32756   -62.85418    -0.60592    -0.35129    -0.70662
  augment    10.78052    10.25106     9.86098    -0.20968     1.47383    -0.02223
  Kinetic  2743.38029  2741.97244  2729.13556     2.90338    17.15466     8.00857
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -4.8613905    -11.4257673    -11.3010313      2.5215875     -2.4166892      1.1791179
  in kB       -0.8654233     -2.0340117     -2.0118062      0.4488923     -0.4302183      0.2099062
  external PRESSURE =      -1.6370804 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 -.309E+02 -.106E+03   -.104E+03 0.295E+02 0.102E+03   -.902E+00 0.132E+01 0.335E+01   0.492E-04 -.173E-04 0.720E-04
   0.615E+02 0.185E+03 0.255E+02   -.612E+02 -.182E+03 -.251E+02   -.339E+00 -.301E+01 -.338E+00   0.604E-04 -.229E-04 0.497E-04
   0.156E+03 0.113E+03 0.268E+02   -.155E+03 -.110E+03 -.266E+02   -.181E+01 -.255E+01 -.181E+00   0.297E-04 0.257E-04 0.180E-04
   -.156E+03 -.271E+02 -.901E+02   0.155E+03 0.267E+02 0.872E+02   0.165E+01 0.760E+00 0.289E+01   -.157E-04 -.329E-05 -.547E-05
   0.693E+02 -.629E+02 -.124E+03   -.665E+02 0.636E+02 0.123E+03   -.294E+01 -.238E+00 0.911E+00   -.408E-04 0.158E-04 0.197E-04
   0.541E+02 -.146E+03 -.586E+02   -.520E+02 0.144E+03 0.573E+02   -.205E+01 0.181E+01 0.138E+01   -.107E-04 -.903E-04 0.445E-04
   0.885E+02 0.576E+02 0.184E+01   -.909E+02 -.593E+02 -.297E+01   0.209E+01 0.152E+01 0.993E+00   0.288E-03 0.860E-04 0.375E-03
   0.121E+03 0.229E+02 -.176E+02   -.121E+03 -.258E+02 0.197E+02   -.233E+00 0.302E+01 -.204E+01   0.172E-04 -.370E-04 0.406E-04
   -.120E+02 -.160E+03 0.145E+02   0.130E+02 0.162E+03 -.169E+02   -.127E+01 -.162E+01 0.249E+01   -.222E-03 -.211E-03 0.884E-04
   -.638E+02 0.107E+03 0.807E+02   0.653E+02 -.107E+03 -.793E+02   -.190E+01 -.844E+00 -.156E+01   -.161E-03 0.988E-04 0.477E-04
   0.157E+02 0.162E+03 -.855E+02   -.160E+02 -.165E+03 0.866E+02   0.180E+00 0.235E+01 -.773E+00   -.289E-04 0.153E-03 -.987E-04
   -.679E+02 -.521E+02 -.455E+02   0.655E+02 0.547E+02 0.476E+02   0.250E+01 -.292E+01 -.165E+01   0.645E-04 -.212E-03 0.154E-04
   -.410E+02 -.884E+02 -.532E+02   0.399E+02 0.881E+02 0.555E+02   0.117E+01 0.497E+00 -.231E+01   -.205E-04 -.130E-04 -.725E-05
   -.203E+03 0.107E+03 0.558E+02   0.205E+03 -.109E+03 -.572E+02   -.250E+01 0.220E+01 0.175E+01   0.110E-03 0.350E-03 0.407E-04
   0.476E+02 0.997E+02 0.870E+02   -.496E+02 -.100E+03 -.891E+02   0.256E+01 0.426E+00 0.273E+01   -.211E-03 0.119E-03 -.736E-05
   0.703E+02 0.116E+03 -.977E+02   -.714E+02 -.116E+03 0.999E+02   0.538E+00 0.180E+00 -.259E+01   -.114E-03 0.180E-04 0.273E-04
   -.751E+02 -.504E+02 0.270E+03   0.110E+03 0.441E+02 -.281E+03   -.350E+02 0.631E+01 0.118E+02   -.248E-04 0.316E-04 0.201E-04
   0.939E+02 -.704E+02 -.117E+03   -.102E+03 0.695E+02 0.136E+03   0.827E+01 0.916E+00 -.188E+02   0.333E-04 -.677E-04 0.385E-03
   0.697E+02 -.119E+03 0.241E+03   -.354E+02 0.112E+03 -.239E+03   -.343E+02 0.736E+01 -.232E+01   0.347E-04 -.719E-04 -.566E-05
   0.240E+03 -.227E+03 -.548E+02   -.224E+03 0.261E+03 0.469E+02   -.156E+02 -.338E+02 0.781E+01   0.477E-04 -.106E-03 0.103E-03
   0.128E+02 0.387E+01 0.271E+03   -.373E+02 -.293E+02 -.283E+03   0.243E+02 0.252E+02 0.113E+02   0.491E-05 0.281E-04 -.116E-03
   -.236E+03 0.537E+02 -.631E+02   0.243E+03 -.527E+02 0.761E+02   -.719E+01 -.121E+01 -.132E+02   0.927E-04 0.693E-04 0.889E-04
   -.886E+02 -.109E+03 0.255E+03   0.800E+02 0.755E+02 -.260E+03   0.863E+01 0.335E+02 0.494E+01   -.172E-04 -.116E-03 -.865E-04
   -.302E+03 -.189E+03 -.170E+02   0.328E+03 0.179E+03 -.868E+01   -.260E+02 0.982E+01 0.259E+02   -.292E-04 -.166E-03 -.169E-04
   -.190E+01 0.713E+02 -.216E+02   0.125E+01 -.732E+02 0.228E+02   0.752E+00 0.184E+01 -.136E+01   -.259E-04 0.296E-04 0.476E-04
   0.943E+02 0.418E+02 -.206E+03   -.928E+02 -.576E+02 0.209E+03   -.154E+01 0.159E+02 -.341E+01   -.227E-04 0.692E-04 -.922E-04
   -.156E+02 -.138E+03 0.117E+03   0.168E+01 0.138E+03 -.133E+03   0.142E+02 -.369E+00 0.166E+02   -.173E-03 -.827E-05 -.551E-04
   -.424E+02 0.126E+03 0.573E+01   0.411E+02 -.127E+03 -.576E+01   0.119E+01 0.232E+00 -.503E+00   -.545E-04 0.955E-04 0.532E-04
   -.743E+02 0.828E+02 -.213E+03   0.621E+02 -.879E+02 0.218E+03   0.131E+02 0.537E+01 -.497E+01   0.430E-05 0.453E-04 -.548E-04
   -.747E+02 0.182E+03 0.996E+02   0.610E+02 -.182E+03 -.105E+03   0.135E+02 0.631E+00 0.526E+01   0.193E-04 0.111E-03 0.795E-04
   0.448E+02 0.276E+02 -.725E+02   -.463E+02 -.303E+02 0.768E+02   0.155E+01 0.267E+01 -.426E+01   0.580E-05 -.442E-05 0.296E-04
   0.988E+01 -.744E+02 -.423E+02   -.868E+01 0.792E+02 0.440E+02   -.124E+01 -.482E+01 -.176E+01   0.197E-04 0.848E-06 0.243E-04
   0.452E+02 -.508E+02 0.767E+02   -.511E+02 0.546E+02 -.805E+02   0.596E+01 -.380E+01 0.379E+01   -.436E-04 0.257E-04 -.260E-04
   0.278E+02 0.636E+02 -.496E+02   -.285E+02 -.659E+02 0.544E+02   0.740E+00 0.231E+01 -.480E+01   0.166E-04 -.815E-05 0.300E-04
   -.347E+02 0.608E+02 0.336E+02   0.393E+02 -.627E+02 -.356E+02   -.463E+01 0.191E+01 0.197E+01   0.329E-04 -.149E-04 0.780E-05
   0.505E+02 0.586E+02 0.412E+02   -.543E+02 -.603E+02 -.445E+02   0.384E+01 0.168E+01 0.328E+01   -.534E-05 -.144E-04 -.103E-04
   0.727E+02 0.141E+02 0.471E+02   -.767E+02 -.135E+02 -.508E+02   0.391E+01 -.592E+00 0.367E+01   0.678E-06 0.397E-05 -.648E-05
   0.577E+02 0.403E+02 -.477E+02   -.600E+02 -.420E+02 0.522E+02   0.229E+01 0.173E+01 -.453E+01   0.186E-05 0.515E-05 0.202E-04
   0.425E+01 0.683E+02 0.276E+02   -.103E+01 -.723E+02 -.294E+02   -.320E+01 0.401E+01 0.173E+01   0.148E-04 -.261E-05 -.265E-05
   0.662E+02 -.590E+02 0.939E+02   -.709E+02 0.630E+02 -.998E+02   0.469E+01 -.388E+01 0.576E+01   -.570E-05 -.238E-05 -.197E-04
   0.114E+03 0.284E+01 -.453E+02   -.122E+03 -.500E+01 0.488E+02   0.740E+01 0.211E+01 -.339E+01   -.109E-04 -.169E-04 0.283E-04
   -.559E+01 -.356E+02 0.508E+02   0.650E+01 0.365E+02 -.539E+02   -.115E+01 -.915E+00 0.297E+01   0.177E-04 -.110E-04 0.286E-04
   0.907E+01 -.629E+02 -.305E+02   -.898E+01 0.652E+02 0.324E+02   -.454E-01 -.235E+01 -.191E+01   -.103E-05 -.302E-04 0.524E-05
   -.159E+02 0.312E+02 -.107E+02   0.183E+02 -.330E+02 0.129E+02   -.201E+01 0.158E+01 -.191E+01   -.463E-04 0.169E-04 -.739E-05
   -.610E+01 0.318E+02 0.527E+02   0.612E+01 -.329E+02 -.549E+02   -.202E+00 0.130E+01 0.260E+01   -.199E-04 0.212E-04 0.252E-04
   0.276E+02 0.608E+02 -.423E+01   -.297E+02 -.630E+02 0.310E+01   0.197E+01 0.213E+01 0.111E+01   0.832E-05 0.257E-04 -.662E-05
   -.166E+02 0.423E+02 -.329E+02   0.191E+02 -.436E+02 0.341E+02   -.247E+01 0.138E+01 -.128E+01   -.254E-04 0.259E-04 -.302E-04
   0.860E+02 -.197E+02 -.273E+02   -.926E+02 0.219E+02 0.262E+02   0.664E+01 -.230E+01 0.107E+01   0.253E-04 0.376E-05 -.137E-04
   -.177E+02 -.443E+02 -.787E+02   0.211E+02 0.486E+02 0.833E+02   -.323E+01 -.431E+01 -.470E+01   -.190E-04 -.193E-05 -.349E-04
   -.616E+02 -.323E+02 0.401E+02   0.695E+02 0.343E+02 -.423E+02   -.713E+01 -.139E+01 0.186E+01   -.810E-04 -.963E-05 0.853E-05
   0.163E+02 -.730E+02 -.485E+02   -.181E+02 0.772E+02 0.540E+02   0.205E+01 -.408E+01 -.540E+01   -.791E-05 -.434E-04 -.468E-04
   -.214E+02 -.123E+02 -.847E+02   0.206E+02 0.125E+02 0.900E+02   0.104E+01 -.114E+00 -.518E+01   -.109E-04 0.496E-05 0.287E-04
   -.967E+02 0.113E+02 -.857E+01   0.101E+03 -.125E+02 0.796E+01   -.511E+01 0.116E+01 0.552E+00   0.157E-04 -.890E-05 -.785E-05
   -.370E+02 -.578E+02 0.864E+02   0.405E+02 0.644E+02 -.907E+02   -.340E+01 -.631E+01 0.426E+01   0.149E-05 0.481E-05 -.154E-04
   0.410E+01 -.176E+02 -.850E+02   -.355E+01 0.179E+02 0.900E+02   -.498E+00 -.422E+00 -.525E+01   -.111E-04 0.105E-04 0.992E-05
   0.374E+02 0.338E+02 -.113E+02   -.403E+02 -.390E+02 0.102E+02   0.218E+01 0.494E+01 0.132E+01   -.148E-04 0.661E-06 -.255E-05
   0.497E+02 -.561E+02 -.567E+01   -.531E+02 0.599E+02 0.407E+01   0.323E+01 -.387E+01 0.172E+01   -.206E-04 0.632E-05 0.225E-05
   0.120E+02 -.816E+02 0.141E+02   -.122E+02 0.864E+02 -.162E+02   0.233E+00 -.489E+01 0.207E+01   -.456E-05 -.447E-04 0.173E-04
   0.439E+01 -.363E+02 -.727E+02   -.416E+01 0.369E+02 0.780E+02   -.211E+00 -.625E+00 -.529E+01   -.485E-05 -.188E-04 0.584E-05
   0.623E+02 -.150E+02 0.292E+00   -.669E+02 0.127E+02 -.136E+01   0.479E+01 0.222E+01 0.104E+01   0.949E-05 -.115E-04 0.104E-04
   -.301E+02 -.877E+02 0.890E+02   0.316E+02 0.939E+02 -.941E+02   -.154E+01 -.621E+01 0.520E+01   -.351E-05 -.277E-04 -.134E-04
   -.353E+02 -.858E+02 -.755E+02   0.355E+02 0.911E+02 0.812E+02   -.168E+00 -.543E+01 -.602E+01   -.716E-05 -.359E-04 0.170E-05
   -.460E+02 0.150E+02 0.527E+02   0.467E+02 -.152E+02 -.559E+02   -.649E+00 0.179E+00 0.305E+01   0.208E-04 0.303E-04 -.103E-04
   -.718E+02 0.278E+02 -.188E+02   0.742E+02 -.288E+02 0.204E+02   -.239E+01 0.870E+00 -.173E+01   0.165E-04 0.191E-04 -.109E-05
   0.355E+02 0.453E+02 0.558E-01   -.382E+02 -.467E+02 0.977E+00   0.261E+01 0.138E+01 -.103E+01   -.499E-04 0.101E-04 0.846E-05
   0.512E+01 0.118E+01 0.532E+02   -.573E+01 0.898E+00 -.561E+02   0.526E+00 -.187E+01 0.259E+01   -.280E-04 0.335E-04 -.620E-05
   0.341E+02 -.191E+01 -.291E+02   -.362E+02 0.363E+01 0.293E+02   0.224E+01 -.192E+01 -.274E+00   -.241E-04 0.144E-04 -.118E-04
   0.171E+02 0.583E+02 -.249E+02   -.183E+02 -.612E+02 0.252E+02   0.115E+01 0.286E+01 -.375E+00   -.157E-04 -.887E-07 -.881E-05
   -.282E+02 -.559E+02 -.569E+02   0.292E+02 0.620E+02 0.585E+02   -.119E+01 -.659E+01 -.175E+01   0.706E-05 0.536E-04 -.635E-06
   -.766E+02 0.561E+02 -.460E+02   0.817E+02 -.597E+02 0.474E+02   -.551E+01 0.384E+01 -.155E+01   0.396E-04 -.166E-04 -.299E-05
   -.703E+02 0.119E+02 0.656E+02   0.754E+02 -.103E+02 -.704E+02   -.511E+01 -.153E+01 0.484E+01   0.819E-04 0.442E-04 -.606E-04
   -.347E+02 0.847E+02 -.312E+02   0.365E+02 -.903E+02 0.355E+02   -.188E+01 0.558E+01 -.418E+01   0.254E-04 -.635E-04 0.727E-04
 -----------------------------------------------------------------------------------------------
   0.330E+02 -.524E+02 -.341E+02   0.320E-12 -.284E-13 -.654E-12   -.330E+02 0.524E+02 0.341E+02   -.416E-03 0.178E-03 0.109E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.52053     10.52777      4.93847         0.091623     -0.020955      0.055098
      8.09380      7.91532      4.23620         0.008660      0.008890      0.016095
      4.18531      9.10196      3.46432        -0.012546      0.002337     -0.005021
     19.53819     12.82745      7.24367         0.082859      0.383243     -0.027594
     16.78671     11.62599      7.67577        -0.168120      0.461926      0.005385
     17.79038     15.51628      7.21703         0.103368     -0.050476      0.028474
      8.13501      9.78392      4.31924        -0.271963     -0.130807     -0.135461
      5.12603     10.69595      3.73548        -0.084827      0.117633     -0.014922
     10.83007     10.77313      5.44338        -0.187792     -0.090305      0.090686
     13.35473      9.43321      5.21426        -0.393736     -0.303763     -0.221819
     11.29410      8.40753      7.31883        -0.161599     -0.006723      0.370164
     18.31982     11.55650      6.64831         0.054121     -0.301429      0.425207
     19.27500     14.54598      6.54995         0.022660      0.215337     -0.060513
     19.04228      8.44672      6.46340        -0.005459     -0.011236      0.381699
     17.03920      6.44089      5.39914         0.516418     -0.092902      0.666185
     16.91713      7.33355      8.34824        -0.550368      0.303065     -0.313117
      8.50897     10.38699      2.82428        -0.014722      0.050085      0.043825
      9.28011     10.25367      5.40378        -0.295660     -0.022770      0.093510
      5.86053     11.24589      2.33270         0.024509     -0.072394      0.089101
      4.05370     11.90123      4.16993         0.172507     -0.005388     -0.117415
     17.88583     11.73625      5.07567        -0.116058     -0.181991     -0.321795
     18.87051     10.02664      6.89187         0.191244     -0.191076     -0.130644
     19.13500     14.30627      4.89604         0.065526      0.010396      0.000469
     20.65585     15.46600      6.75918        -0.122838      0.204238      0.206586
     11.81116      9.44836      6.01828         0.104571      0.030077     -0.236552
     10.44126      9.17670      8.62144        -0.091625      0.112455     -0.154555
     13.61008     11.12222      4.97072         0.219346     -0.167156      0.213443
     17.64680      7.43991      6.75124        -0.100629     -0.187231     -0.531596
     17.96132      7.71589      9.63131         0.945585      0.263332      0.728975
     18.09154      5.17616      4.83643        -0.193059      0.253374      0.001419
      6.18800      9.96106      5.82486        -0.028821      0.003151     -0.005046
      6.77855     11.54123      5.29542        -0.037362     -0.003780     -0.012624
      7.76532     10.84840      2.38190         0.015191     -0.034243      0.023200
      7.93401      7.45049      5.22133         0.000875      0.028859     -0.015786
      9.04439      7.53053      3.83383        -0.021264      0.021502      0.011635
      7.29081      7.57884      3.56051         0.026409     -0.002438      0.021746
      3.38922      9.23283      2.71793        -0.048217     -0.011393     -0.045766
      3.71681      8.76137      4.40030        -0.021815     -0.016774      0.025226
      4.84306      8.29289      3.11524         0.029116      0.007876     -0.012223
      5.29849     11.68692      1.67994        -0.073315      0.063995     -0.091248
      3.21130     11.63030      4.55610        -0.173950     -0.042341      0.072794
     11.31085     11.17070      4.10711        -0.238285      0.042308     -0.175967
     10.87523     11.93619      6.38933         0.044567     -0.051797     -0.038459
     14.28549      8.70542      6.08610         0.415189     -0.232481      0.304010
     13.44957      8.75578      3.85005        -0.185923      0.228420      0.380475
     10.34822      7.39305      6.78573        -0.060862     -0.087716     -0.016632
     12.49578      7.75442      7.91951         0.012046      0.053349     -0.118298
      9.49231      9.51731      8.46019         0.064716     -0.106957     -0.041683
     10.90565      9.80197      9.27833         0.125847     -0.083281     -0.064886
     14.56851     11.30829      4.73682         0.785496      0.642762     -0.346366
     13.32614     11.69994      5.76415         0.282090      0.066981      0.032370
     19.31915     12.85968      8.32383         0.225827      0.082447      0.111664
     20.61209     12.58512      7.11782        -0.267526     -0.049387     -0.057427
     18.29531     12.47609      4.59798         0.111098      0.283368     -0.083878
     16.90469     11.71191      8.77180         0.050141     -0.134444     -0.288601
     16.35488     10.66021      7.41432        -0.628465     -0.259018      0.225301
     16.12199     12.43036      7.32178        -0.087418     -0.099898      0.115886
     17.75706     16.53092      6.78113         0.085257     -0.108241     -0.016274
     17.84992     15.64085      8.31168         0.019703     -0.033279     -0.028656
     16.81579     15.04915      7.00007         0.133506     -0.093774     -0.027242
     19.31763     15.05467      4.30301        -0.020637     -0.047777      0.112042
     20.64740     16.11144      7.49068         0.019287     -0.166968     -0.235123
     19.34337      8.33792      5.01410         0.060949     -0.032572     -0.181301
     20.20565      8.00713      7.28919         0.004461     -0.117393     -0.088608
     15.80082      5.79045      5.90686        -0.044754      0.031578      0.000875
     16.80923      7.29143      4.22415        -0.082936      0.210139     -0.273928
     15.78408      8.32725      8.47905         0.200646     -0.206600     -0.073091
     16.38787      5.95180      8.51136         0.039808     -0.081823     -0.016567
     18.14585      8.69697      9.87973        -0.152702     -0.461816     -0.145380
     18.79025      7.14585      9.85016        -0.424928      0.244880     -0.134639
     18.82266      5.39507      4.16471         0.021426      0.005102     -0.010786
     18.36598      4.39955      5.43051        -0.006469     -0.030309      0.063946
 -----------------------------------------------------------------------------------
    total drift:                                0.046960     -0.025537      0.009144


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -382.8355315324 eV

  energy  without entropy=     -382.8863851126  energy(sigma->0) =     -382.85248273
 


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




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



volume of typ            1:     0.1 %

volume of typ            2:     0.6 %

volume of typ            3:     0.1 %

volume of typ            4:     0.1 %

volume of typ            5:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.672   1.497   0.013   2.182
    2        0.672   1.503   0.017   2.191
    3        0.672   1.506   0.017   2.195
    4        0.672   1.494   0.013   2.179
    5        0.673   1.516   0.017   2.206
    6        0.670   1.494   0.017   2.181
    7        0.668   0.964   0.336   1.968
    8        0.673   0.961   0.319   1.953
    9        0.682   0.976   0.277   1.935
   10        0.685   0.991   0.239   1.915
   11        0.678   0.980   0.235   1.893
   12        0.670   0.982   0.352   2.003
   13        0.671   0.946   0.310   1.926
   14        0.673   0.962   0.273   1.908
   15        0.679   0.972   0.225   1.876
   16        0.679   0.985   0.244   1.908
   17        1.243   2.949   0.010   4.203
   18        1.238   2.979   0.005   4.222
   19        1.242   2.954   0.010   4.205
   20        1.245   2.945   0.011   4.200
   21        1.242   2.961   0.010   4.214
   22        1.234   2.979   0.004   4.218
   23        1.241   2.950   0.010   4.201
   24        1.246   2.937   0.010   4.193
   25        0.973   2.204   0.006   3.183
   26        0.965   2.225   0.014   3.204
   27        0.977   2.230   0.016   3.223
   28        0.974   2.180   0.006   3.160
   29        0.961   2.238   0.013   3.212
   30        0.963   2.231   0.014   3.208
   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   0.154
   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        0.162   0.002   0.000   0.164
   38        0.162   0.002   0.000   0.164
   39        0.161   0.002   0.000   0.164
   40        0.155   0.006   0.000   0.161
   41        0.156   0.006   0.000   0.163
   42        0.152   0.001   0.000   0.153
   43        0.152   0.001   0.000   0.152
   44        0.155   0.001   0.000   0.156
   45        0.148   0.001   0.000   0.148
   46        0.153   0.001   0.000   0.153
   47        0.151   0.001   0.000   0.152
   48        0.160   0.004   0.000   0.164
   49        0.161   0.004   0.000   0.165
   50        0.165   0.004   0.000   0.169
   51        0.161   0.004   0.000   0.165
   52        0.160   0.002   0.000   0.162
   53        0.157   0.002   0.000   0.159
   54        0.151   0.006   0.000   0.157
   55        0.160   0.002   0.000   0.162
   56        0.163   0.002   0.000   0.166
   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   0.163
   60        0.161   0.002   0.000   0.163
   61        0.153   0.006   0.000   0.160
   62        0.153   0.006   0.000   0.159
   63        0.153   0.001   0.000   0.154
   64        0.152   0.001   0.000   0.153
   65        0.152   0.001   0.000   0.152
   66        0.154   0.001   0.000   0.154
   67        0.150   0.001   0.000   0.150
   68        0.152   0.001   0.000   0.153
   69        0.158   0.004   0.000   0.162
   70        0.158   0.004   0.000   0.162
   71        0.161   0.004   0.000   0.165
   72        0.162   0.004   0.000   0.166
--------------------------------------------------
tot          33.13   55.80    3.05   91.98
 

 total amount of memory used by VASP MPI-rank0   563026. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7994. 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):      710.690
                            User time (sec):      636.048
                          System time (sec):       74.642
                         Elapsed time (sec):      711.999
  
                   Maximum memory used (kb):     1304904.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       362152
                          Major page faults:            0
                 Voluntary context switches:        12135