iterations/neb0_image04_iter15_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)

Status: finished
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2024.09.29  01:16:55
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 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

 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  0.355  0.545  0.422-  31 1.10  32 1.10   8 1.86   7 1.88
   2  0.367  0.436  0.569-  35 1.10  34 1.10  36 1.10   7 1.87
   3  0.459  0.530  0.412-  39 1.10  38 1.10  37 1.10   8 1.87
   4  0.587  0.337  0.309-  52 1.10  53 1.10  13 1.86  12 1.88
   5  0.523  0.379  0.463-  55 1.10  56 1.10  57 1.10  12 1.87
   6  0.510  0.238  0.268-  60 1.10  58 1.10  59 1.10  13 1.87
   7  0.336  0.512  0.533-  18 1.65  17 1.65   2 1.87   1 1.88
   8  0.410  0.588  0.418-  20 1.66  19 1.68   1 1.86   3 1.87
   9  0.230  0.496  0.556-  43 1.49  42 1.49  18 1.64  25 1.75
  10  0.175  0.413  0.679-  44 1.49  45 1.49  27 1.73  25 1.75
  11  0.226  0.347  0.524-  47 1.49  46 1.49  26 1.72  25 1.76
  12  0.582  0.371  0.426-  22 1.65  21 1.66   5 1.87   4 1.88
  13  0.571  0.248  0.292-  24 1.67  23 1.68   4 1.86   6 1.87
  14  0.649  0.491  0.460-  64 1.49  63 1.49  22 1.65  28 1.74
  15  0.640  0.599  0.598-  66 1.49  65 1.49  30 1.72  28 1.76
  16  0.609  0.625  0.408-  68 1.49  67 1.50  29 1.72  28 1.75
  17  0.339  0.573  0.609-  33 0.98   7 1.65
  18  0.283  0.490  0.526-   9 1.64   7 1.65
  19  0.412  0.632  0.513-  40 0.97   8 1.68
  20  0.410  0.639  0.330-  41 0.97   8 1.66
  21  0.611  0.322  0.494-  54 0.98  12 1.66
  22  0.605  0.446  0.431-  14 1.65  12 1.65
  23  0.586  0.210  0.386-  61 0.97  13 1.68
  24  0.601  0.211  0.212-  62 0.97  13 1.67
  25  0.211  0.417  0.588-   9 1.75  10 1.75  11 1.76
  26  0.228  0.360  0.410-  48 1.02  49 1.02  11 1.72
  27  0.127  0.461  0.672-  50 1.02  51 1.02  10 1.73
  28  0.633  0.572  0.487-  14 1.74  16 1.75  15 1.76
  29  0.620  0.606  0.298-  70 1.01  69 1.02  16 1.72
  30  0.692  0.619  0.634-  71 1.02  72 1.02  15 1.72
  31  0.354  0.505  0.372-   1 1.10
  32  0.330  0.583  0.400-   1 1.10
  33  0.363  0.605  0.596-  17 0.98
  34  0.364  0.395  0.520-   2 1.10
  35  0.355  0.418  0.633-   2 1.10
  36  0.403  0.447  0.577-   2 1.10
  37  0.491  0.558  0.411-   3 1.10
  38  0.458  0.499  0.351-   3 1.10
  39  0.460  0.496  0.469-   3 1.10
  40  0.437  0.661  0.524-  19 0.97
  41  0.439  0.647  0.302-  20 0.97
  42  0.225  0.542  0.634-   9 1.49
  43  0.205  0.523  0.478-   9 1.49
  44  0.162  0.341  0.688-  10 1.49
  45  0.198  0.437  0.761-  10 1.49
  46  0.272  0.326  0.549-  11 1.49
  47  0.193  0.294  0.544-  11 1.49
  48  0.254  0.384  0.382-  26 1.02
  49  0.199  0.370  0.376-  26 1.02
  50  0.127  0.509  0.696-  27 1.02
  51  0.105  0.455  0.622-  27 1.02
  52  0.568  0.369  0.263-   4 1.10
  53  0.623  0.342  0.290-   4 1.10
  54  0.609  0.275  0.477-  21 0.98
  55  0.504  0.412  0.418-   5 1.10
  56  0.522  0.401  0.530-   5 1.10
  57  0.506  0.330  0.465-   5 1.10
  58  0.501  0.184  0.263-   6 1.10
  59  0.501  0.262  0.205-   6 1.10
  60  0.490  0.260  0.321-   6 1.10
  61  0.589  0.161  0.384-  23 0.97
  62  0.588  0.207  0.153-  24 0.97
  63  0.671  0.462  0.541-  14 1.49
  64  0.680  0.490  0.383-  14 1.49
  65  0.612  0.661  0.604-  15 1.49
  66  0.623  0.546  0.659-  15 1.49
  67  0.560  0.625  0.416-  16 1.50
  68  0.626  0.694  0.426-  16 1.49
  69  0.604  0.568  0.268-  29 1.02
  70  0.652  0.610  0.274-  29 1.01
  71  0.714  0.582  0.652-  30 1.02
  72  0.710  0.658  0.607-  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)
     0.354801390  0.545419890  0.422456530
     0.367399350  0.436456540  0.568888030
     0.458997790  0.530205460  0.411886600
     0.587181830  0.337275930  0.309428410
     0.523264890  0.379221670  0.463127990
     0.510328760  0.237558220  0.267927980
     0.335720730  0.512376110  0.533462710
     0.409962260  0.587700420  0.418209840
     0.230476380  0.495997060  0.556148020
     0.174832970  0.412993930  0.679452670
     0.226449860  0.347274590  0.523606330
     0.582449490  0.370691530  0.426457320
     0.571216050  0.248201320  0.291551170
     0.648744370  0.490620610  0.460085110
     0.639702490  0.599410950  0.597531680
     0.609322410  0.625405350  0.408116560
     0.339037020  0.572649960  0.608740680
     0.282857480  0.490356090  0.525516770
     0.411643590  0.631960960  0.513390350
     0.410331120  0.638596330  0.330434100
     0.611101660  0.321715420  0.494470020
     0.605024140  0.445830840  0.431407290
     0.586490950  0.209514200  0.385782600
     0.600909850  0.211249490  0.211626820
     0.210860570  0.417285800  0.587586940
     0.227684440  0.359595260  0.409988320
     0.127307390  0.461295390  0.672313740
     0.633230540  0.571698570  0.487181180
     0.620471570  0.606095860  0.298288020
     0.692448230  0.619222760  0.633898470
     0.354359060  0.505002900  0.372409530
     0.329864310  0.582558290  0.400431940
     0.362786160  0.604822250  0.595681620
     0.364068190  0.395450840  0.520407590
     0.354726790  0.418386940  0.633392730
     0.403114230  0.447431980  0.577166190
     0.490831910  0.557664150  0.411245470
     0.457586730  0.499496410  0.351049570
     0.459913300  0.496115310  0.469339310
     0.436880120  0.661308430  0.523602380
     0.438695770  0.647268750  0.301720540
     0.224739750  0.541685240  0.634115410
     0.205005990  0.522605080  0.478429240
     0.161963050  0.341291800  0.687602430
     0.197880260  0.437354630  0.761341550
     0.272377980  0.325626740  0.548524770
     0.193316030  0.293887450  0.543945890
     0.254103890  0.383674810  0.382109590
     0.199202290  0.370364580  0.376039030
     0.127136700  0.508906550  0.696015100
     0.104650040  0.455364560  0.622494940
     0.567750990  0.369019730  0.263474880
     0.622507310  0.342394190  0.289839780
     0.609481040  0.274576740  0.476947420
     0.504229620  0.412099670  0.418451740
     0.521937650  0.400914290  0.530494220
     0.506378240  0.330409230  0.465468010
     0.501005660  0.184446650  0.263276850
     0.501060790  0.261699880  0.204553280
     0.489899060  0.260429170  0.320674600
     0.589205230  0.161167670  0.383527210
     0.587716780  0.207164700  0.152883840
     0.670776190  0.461904490  0.540747060
     0.680467710  0.490278360  0.383425050
     0.612215000  0.661499380  0.604135190
     0.623372240  0.546428290  0.659199590
     0.559571770  0.624608360  0.415760900
     0.626322340  0.694255130  0.426177760
     0.604078900  0.567714900  0.268483000
     0.651995970  0.609671820  0.274264660
     0.713903930  0.581962110  0.651684600
     0.709503420  0.658337350  0.606589550

  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) 
   0.35480139  0.54541989  0.42245653
   0.36739935  0.43645654  0.56888803
   0.45899779  0.53020546  0.41188660
   0.58718183  0.33727593  0.30942841
   0.52326489  0.37922167  0.46312799
   0.51032876  0.23755822  0.26792798
   0.33572073  0.51237611  0.53346271
   0.40996226  0.58770042  0.41820984
   0.23047638  0.49599706  0.55614802
   0.17483297  0.41299393  0.67945267
   0.22644986  0.34727459  0.52360633
   0.58244949  0.37069153  0.42645732
   0.57121605  0.24820132  0.29155117
   0.64874437  0.49062061  0.46008511
   0.63970249  0.59941095  0.59753168
   0.60932241  0.62540535  0.40811656
   0.33903702  0.57264996  0.60874068
   0.28285748  0.49035609  0.52551677
   0.41164359  0.63196096  0.51339035
   0.41033112  0.63859633  0.33043410
   0.61110166  0.32171542  0.49447002
   0.60502414  0.44583084  0.43140729
   0.58649095  0.20951420  0.38578260
   0.60090985  0.21124949  0.21162682
   0.21086057  0.41728580  0.58758694
   0.22768444  0.35959526  0.40998832
   0.12730739  0.46129539  0.67231374
   0.63323054  0.57169857  0.48718118
   0.62047157  0.60609586  0.29828802
   0.69244823  0.61922276  0.63389847
   0.35435906  0.50500290  0.37240953
   0.32986431  0.58255829  0.40043194
   0.36278616  0.60482225  0.59568162
   0.36406819  0.39545084  0.52040759
   0.35472679  0.41838694  0.63339273
   0.40311423  0.44743198  0.57716619
   0.49083191  0.55766415  0.41124547
   0.45758673  0.49949641  0.35104957
   0.45991330  0.49611531  0.46933931
   0.43688012  0.66130843  0.52360238
   0.43869577  0.64726875  0.30172054
   0.22473975  0.54168524  0.63411541
   0.20500599  0.52260508  0.47842924
   0.16196305  0.34129180  0.68760243
   0.19788026  0.43735463  0.76134155
   0.27237798  0.32562674  0.54852477
   0.19331603  0.29388745  0.54394589
   0.25410389  0.38367481  0.38210959
   0.19920229  0.37036458  0.37603903
   0.12713670  0.50890655  0.69601510
   0.10465004  0.45536456  0.62249494
   0.56775099  0.36901973  0.26347488
   0.62250731  0.34239419  0.28983978
   0.60948104  0.27457674  0.47694742
   0.50422962  0.41209967  0.41845174
   0.52193765  0.40091429  0.53049422
   0.50637824  0.33040923  0.46546801
   0.50100566  0.18444665  0.26327685
   0.50106079  0.26169988  0.20455328
   0.48989906  0.26042917  0.32067460
   0.58920523  0.16116767  0.38352721
   0.58771678  0.20716470  0.15288384
   0.67077619  0.46190449  0.54074706
   0.68046771  0.49027836  0.38342505
   0.61221500  0.66149938  0.60413519
   0.62337224  0.54642829  0.65919959
   0.55957177  0.62460836  0.41576090
   0.62632234  0.69425513  0.42617776
   0.60407890  0.56771490  0.26848300
   0.65199597  0.60967182  0.27426466
   0.71390393  0.58196211  0.65168460
   0.70950342  0.65833735  0.60658955
 
 position of ions in cartesian coordinates  (Angst):
  10.64404170 10.90839780  6.33684795
  11.02198050  8.72913080  8.53332045
  13.76993370 10.60410920  6.17829900
  17.61545490  6.74551860  4.64142615
  15.69794670  7.58443340  6.94691985
  15.30986280  4.75116440  4.01891970
  10.07162190 10.24752220  8.00194065
  12.29886780 11.75400840  6.27314760
   6.91429140  9.91994120  8.34222030
   5.24498910  8.25987860 10.19179005
   6.79349580  6.94549180  7.85409495
  17.47348470  7.41383060  6.39685980
  17.13648150  4.96402640  4.37326755
  19.46233110  9.81241220  6.90127665
  19.19107470 11.98821900  8.96297520
  18.27967230 12.50810700  6.12174840
  10.17111060 11.45299920  9.13111020
   8.48572440  9.80712180  7.88275155
  12.34930770 12.63921920  7.70085525
  12.30993360 12.77192660  4.95651150
  18.33304980  6.43430840  7.41705030
  18.15072420  8.91661680  6.47110935
  17.59472850  4.19028400  5.78673900
  18.02729550  4.22498980  3.17440230
   6.32581710  8.34571600  8.81380410
   6.83053320  7.19190520  6.14982480
   3.81922170  9.22590780 10.08470610
  18.99691620 11.43397140  7.30771770
  18.61414710 12.12191720  4.47432030
  20.77344690 12.38445520  9.50847705
  10.63077180 10.10005800  5.58614295
   9.89592930 11.65116580  6.00647910
  10.88358480 12.09644500  8.93522430
  10.92204570  7.90901680  7.80611385
  10.64180370  8.36773880  9.50089095
  12.09342690  8.94863960  8.65749285
  14.72495730 11.15328300  6.16868205
  13.72760190  9.98992820  5.26574355
  13.79739900  9.92230620  7.04008965
  13.10640360 13.22616860  7.85403570
  13.16087310 12.94537500  4.52580810
   6.74219250 10.83370480  9.51173115
   6.15017970 10.45210160  7.17643860
   4.85889150  6.82583600 10.31403645
   5.93640780  8.74709260 11.42012325
   8.17133940  6.51253480  8.22787155
   5.79948090  5.87774900  8.15918835
   7.62311670  7.67349620  5.73164385
   5.97606870  7.40729160  5.64058545
   3.81410100 10.17813100 10.44022650
   3.13950120  9.10729120  9.33742410
  17.03252970  7.38039460  3.95212320
  18.67521930  6.84788380  4.34759670
  18.28443120  5.49153480  7.15421130
  15.12688860  8.24199340  6.27677610
  15.65812950  8.01828580  7.95741330
  15.19134720  6.60818460  6.98202015
  15.03016980  3.68893300  3.94915275
  15.03182370  5.23399760  3.06829920
  14.69697180  5.20858340  4.81011900
  17.67615690  3.22335340  5.75290815
  17.63150340  4.14329400  2.29325760
  20.12328570  9.23808980  8.11120590
  20.41403130  9.80556720  5.75137575
  18.36645000 13.22998760  9.06202785
  18.70116720 10.92856580  9.88799385
  16.78715310 12.49216720  6.23641350
  18.78967020 13.88510260  6.39266640
  18.12236700 11.35429800  4.02724500
  19.55987910 12.19343640  4.11396990
  21.41711790 11.63924220  9.77526900
  21.28510260 13.16674700  9.09884325
 


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


 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  1508446. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7968. kBytes
   fftplans  :     324100. kBytes
   grid      :     807441. kBytes
   one-center:        221. kBytes
   wavefun   :     338716. 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         2378
 Maximum index for augmentation-charges         4253 (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  :   306
 total energy-change (2. order) : 0.1618970E+04  (-0.4228061E+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  =     14854.41404396
  -Hartree energ DENC   =    -20372.40065622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.76066044
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =        -0.01766432
  eigenvalues    EBANDS =      -932.63651468
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1618.96982137 eV

  energy without entropy =     1618.98748569  energy(sigma->0) =     1618.97570948


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




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



 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.1320950E+04  (-0.1241986E+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  =     14854.41404396
  -Hartree energ DENC   =    -20372.40065622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.76066044
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.04753770
  eigenvalues    EBANDS =     -2253.65123902
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       298.02029905 eV

  energy without entropy =      297.97276135  energy(sigma->0) =      298.00445315


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




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



 eigenvalue-minimisations  :   356
 total energy-change (2. order) :-0.6521292E+03  (-0.6485521E+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  =     14854.41404396
  -Hartree energ DENC   =    -20372.40065622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.76066044
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.01936274
  eigenvalues    EBANDS =     -2905.75230651
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.10894340 eV

  energy without entropy =     -354.12830614  energy(sigma->0) =     -354.11539764


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




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



 eigenvalue-minimisations  :   316
 total energy-change (2. order) :-0.7915149E+02  (-0.7881067E+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  =     14854.41404396
  -Hartree energ DENC   =    -20372.40065622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.76066044
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.03039358
  eigenvalues    EBANDS =     -2984.91482297
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -433.26042902 eV

  energy without entropy =     -433.29082260  energy(sigma->0) =     -433.27056021


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




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



 eigenvalue-minimisations  :   340
 total energy-change (2. order) :-0.1844739E+01  (-0.1842484E+01)
 number of electron     184.0000008 magnetization 
 augmentation part        8.2941802 magnetization 

 Broyden mixing:
  rms(total) = 0.42664E+01    rms(broyden)= 0.42639E+01
  rms(prec ) = 0.44266E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -20372.40065622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.76066044
  PAW double counting   =      5623.99163154    -5473.38338495
  entropy T*S    EENTRO =         0.03058954
  eigenvalues    EBANDS =     -2986.75975819
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -435.10516828 eV

  energy without entropy =     -435.13575782  energy(sigma->0) =     -435.11536479


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




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



 eigenvalue-minimisations  :   316
 total energy-change (2. order) : 0.4604329E+02  (-0.1504826E+02)
 number of electron     184.0000004 magnetization 
 augmentation part        6.3971165 magnetization 

 Broyden mixing:
  rms(total) = 0.20845E+01    rms(broyden)= 0.20838E+01
  rms(prec ) = 0.21224E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1494
  1.1494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -20799.18034763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       449.11334205
  PAW double counting   =     10129.14535481    -9983.66108992
  entropy T*S    EENTRO =         0.04272512
  eigenvalues    EBANDS =     -2534.17761400
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -389.06188003 eV

  energy without entropy =     -389.10460514  energy(sigma->0) =     -389.07612173


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




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



 eigenvalue-minimisations  :   340
 total energy-change (2. order) : 0.3494701E+01  (-0.1253877E+01)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1011204 magnetization 

 Broyden mixing:
  rms(total) = 0.10422E+01    rms(broyden)= 0.10420E+01
  rms(prec ) = 0.10673E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2878
  1.2878  1.2878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -20939.18458872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       457.31889036
  PAW double counting   =     15039.30939433   -14894.54499232
  entropy T*S    EENTRO =         0.04411982
  eigenvalues    EBANDS =     -2398.16575175
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -385.56717873 eV

  energy without entropy =     -385.61129855  energy(sigma->0) =     -385.58188534


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




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



 eigenvalue-minimisations  :   332
 total energy-change (2. order) : 0.1432589E+01  (-0.2535366E+00)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1988971 magnetization 

 Broyden mixing:
  rms(total) = 0.43216E+00    rms(broyden)= 0.43208E+00
  rms(prec ) = 0.45085E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4671
  2.2563  1.0725  1.0725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21009.42753292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       461.28799195
  PAW double counting   =     17261.52413222   -17116.96926952
  entropy T*S    EENTRO =         0.02841901
  eigenvalues    EBANDS =     -2330.23407996
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -384.13458968 eV

  energy without entropy =     -384.16300869  energy(sigma->0) =     -384.14406268


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




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



 eigenvalue-minimisations  :   324
 total energy-change (2. order) : 0.5481903E+00  (-0.9997097E-01)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1694593 magnetization 

 Broyden mixing:
  rms(total) = 0.11004E+00    rms(broyden)= 0.10988E+00
  rms(prec ) = 0.12958E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3450
  2.3024  1.1234  0.9771  0.9771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21089.54053247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       465.44182308
  PAW double counting   =     18923.49938140   -18779.24639794
  entropy T*S    EENTRO =         0.01896482
  eigenvalues    EBANDS =     -2253.41538785
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.58639940 eV

  energy without entropy =     -383.60536422  energy(sigma->0) =     -383.59272101


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




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



 eigenvalue-minimisations  :   340
 total energy-change (2. order) : 0.7598729E-01  (-0.1503568E-01)
 number of electron     184.0000004 magnetization 
 augmentation part        6.1589077 magnetization 

 Broyden mixing:
  rms(total) = 0.76909E-01    rms(broyden)= 0.76796E-01
  rms(prec ) = 0.92745E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2730
  2.2380  1.3847  1.0304  1.0304  0.6814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21108.36925693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.00966675
  PAW double counting   =     19020.47783006   -18876.19394773
  entropy T*S    EENTRO =         0.04102543
  eigenvalues    EBANDS =     -2235.13147926
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.51041211 eV

  energy without entropy =     -383.55143755  energy(sigma->0) =     -383.52408726


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




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



 eigenvalue-minimisations  :   324
 total energy-change (2. order) : 0.2336606E-01  (-0.3386716E-02)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1557780 magnetization 

 Broyden mixing:
  rms(total) = 0.52563E-01    rms(broyden)= 0.52525E-01
  rms(prec ) = 0.68202E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3737
  2.1272  2.1272  1.1808  1.1808  0.9887  0.6373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21121.27173649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.25108782
  PAW double counting   =     19002.57735498   -18858.23701645
  entropy T*S    EENTRO =         0.04251134
  eigenvalues    EBANDS =     -2222.50499679
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.48704605 eV

  energy without entropy =     -383.52955739  energy(sigma->0) =     -383.50121650


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




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



 eigenvalue-minimisations  :   316
 total energy-change (2. order) : 0.1614255E-01  (-0.1132362E-01)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1556278 magnetization 

 Broyden mixing:
  rms(total) = 0.47399E-01    rms(broyden)= 0.47286E-01
  rms(prec ) = 0.57985E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3035
  2.2439  2.2439  1.1761  1.1761  0.9447  0.8656  0.4745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21143.22761009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.67098248
  PAW double counting   =     18993.43156146   -18849.01800459
  entropy T*S    EENTRO =         0.04088900
  eigenvalues    EBANDS =     -2201.02447131
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.47090350 eV

  energy without entropy =     -383.51179250  energy(sigma->0) =     -383.48453316


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




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



 eigenvalue-minimisations  :   324
 total energy-change (2. order) : 0.7105659E-02  (-0.1216142E-02)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1531117 magnetization 

 Broyden mixing:
  rms(total) = 0.35037E-01    rms(broyden)= 0.35019E-01
  rms(prec ) = 0.44823E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2906
  2.3684  2.3684  1.2006  1.2006  1.0549  0.7639  0.7639  0.6042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21150.95726856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.81099992
  PAW double counting   =     18991.92862434   -18847.50453187
  entropy T*S    EENTRO =         0.04286385
  eigenvalues    EBANDS =     -2193.44023506
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.46379784 eV

  energy without entropy =     -383.50666169  energy(sigma->0) =     -383.47808579


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




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



 eigenvalue-minimisations  :   332
 total energy-change (2. order) :-0.4670047E-02  (-0.3483068E-02)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1511132 magnetization 

 Broyden mixing:
  rms(total) = 0.45491E-01    rms(broyden)= 0.45266E-01
  rms(prec ) = 0.53382E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2845
  2.8315  2.6935  1.0162  1.0162  1.0887  1.0887  0.8631  0.4812  0.4812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21159.51686241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.92850165
  PAW double counting   =     18977.05827317   -18832.61623355
  entropy T*S    EENTRO =         0.04055061
  eigenvalues    EBANDS =     -2185.01844690
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.46846788 eV

  energy without entropy =     -383.50901849  energy(sigma->0) =     -383.48198475


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




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



 eigenvalue-minimisations  :   300
 total energy-change (2. order) : 0.8485947E-03  (-0.9245808E-03)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1509829 magnetization 

 Broyden mixing:
  rms(total) = 0.16017E-01    rms(broyden)= 0.15900E-01
  rms(prec ) = 0.21991E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2781
  3.0854  2.5195  1.1313  1.1313  1.1017  1.1017  1.0203  0.7697  0.4598  0.4598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21168.21950829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.04444221
  PAW double counting   =     18955.18936869   -18810.72504157
  entropy T*S    EENTRO =         0.04096854
  eigenvalues    EBANDS =     -2176.45359842
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.46761929 eV

  energy without entropy =     -383.50858783  energy(sigma->0) =     -383.48127547


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




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



 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.8149942E-02  (-0.5023810E-03)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1493101 magnetization 

 Broyden mixing:
  rms(total) = 0.13819E-01    rms(broyden)= 0.13788E-01
  rms(prec ) = 0.18858E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3316
  3.5817  2.4593  1.6942  1.0703  1.0703  1.1395  1.1395  0.7914  0.7914  0.4552
  0.4552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21173.22823347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.10345442
  PAW double counting   =     18955.78235620   -18811.31999264
  entropy T*S    EENTRO =         0.04023112
  eigenvalues    EBANDS =     -2171.50933441
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.47576923 eV

  energy without entropy =     -383.51600035  energy(sigma->0) =     -383.48917960


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




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



 eigenvalue-minimisations  :   292
 total energy-change (2. order) :-0.1303094E-01  (-0.7504977E-03)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1495143 magnetization 

 Broyden mixing:
  rms(total) = 0.13525E-01    rms(broyden)= 0.13469E-01
  rms(prec ) = 0.16143E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3366
  4.0457  2.4722  1.8917  1.0224  1.0224  1.2290  1.0415  1.0415  0.6941  0.6941
  0.4425  0.4425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21181.36194379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.16316006
  PAW double counting   =     18941.85901134   -18797.39205629
  entropy T*S    EENTRO =         0.04049845
  eigenvalues    EBANDS =     -2163.45321950
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.48880017 eV

  energy without entropy =     -383.52929862  energy(sigma->0) =     -383.50229965


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




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



 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.5705645E-02  (-0.3213392E-03)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1493668 magnetization 

 Broyden mixing:
  rms(total) = 0.12903E-01    rms(broyden)= 0.12858E-01
  rms(prec ) = 0.15381E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3829
  4.6720  2.4512  2.0527  1.0743  1.0743  1.2323  1.2323  1.0785  0.8718  0.6948
  0.6471  0.4484  0.4484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21184.64494094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.18317086
  PAW double counting   =     18937.06765682   -18792.59910739
  entropy T*S    EENTRO =         0.03942351
  eigenvalues    EBANDS =     -2160.19645823
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.49450581 eV

  energy without entropy =     -383.53392933  energy(sigma->0) =     -383.50764699


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




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



 eigenvalue-minimisations  :   292
 total energy-change (2. order) :-0.7976980E-02  (-0.9752411E-04)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1492051 magnetization 

 Broyden mixing:
  rms(total) = 0.63114E-02    rms(broyden)= 0.62198E-02
  rms(prec ) = 0.76331E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4693
  5.5406  2.7298  2.4340  1.3996  1.0905  1.0905  1.1167  1.1167  0.9531  0.9531
  0.6207  0.6207  0.4521  0.4521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21187.71898217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.19626538
  PAW double counting   =     18937.12925999   -18792.66027998
  entropy T*S    EENTRO =         0.04007008
  eigenvalues    EBANDS =     -2157.14456566
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.50248279 eV

  energy without entropy =     -383.54255288  energy(sigma->0) =     -383.51583949


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




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



 eigenvalue-minimisations  :   316
 total energy-change (2. order) :-0.7671962E-02  (-0.7156969E-04)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1490953 magnetization 

 Broyden mixing:
  rms(total) = 0.28097E-02    rms(broyden)= 0.28040E-02
  rms(prec ) = 0.36741E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5527
  6.5336  2.9812  2.4713  1.5125  1.3320  1.3320  0.9993  0.9993  1.0466  1.0466
  0.8471  0.6426  0.6426  0.4516  0.4516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21189.69168789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.19309040
  PAW double counting   =     18939.20057373   -18794.73165607
  entropy T*S    EENTRO =         0.03983483
  eigenvalues    EBANDS =     -2155.17605930
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.51015476 eV

  energy without entropy =     -383.54998959  energy(sigma->0) =     -383.52343303


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




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



 eigenvalue-minimisations  :   308
 total energy-change (2. order) :-0.5100060E-02  (-0.3011726E-04)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1491852 magnetization 

 Broyden mixing:
  rms(total) = 0.21274E-02    rms(broyden)= 0.21225E-02
  rms(prec ) = 0.26474E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5906
  7.0293  3.2681  2.3795  1.7481  1.7481  1.0731  1.0731  1.0021  1.0021  0.9837
  0.9825  0.9825  0.6374  0.6374  0.4516  0.4516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21190.50888262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.18718439
  PAW double counting   =     18942.17346198   -18797.70339038
  entropy T*S    EENTRO =         0.03963501
  eigenvalues    EBANDS =     -2154.35901275
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.51525482 eV

  energy without entropy =     -383.55488983  energy(sigma->0) =     -383.52846649


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




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



 eigenvalue-minimisations  :   308
 total energy-change (2. order) :-0.3203242E-02  (-0.2137309E-04)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1491692 magnetization 

 Broyden mixing:
  rms(total) = 0.17817E-02    rms(broyden)= 0.17732E-02
  rms(prec ) = 0.21087E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6707
  7.6689  3.8683  2.3744  2.3744  1.3780  1.3780  1.2233  1.2233  0.9827  0.9827
  0.9700  0.9700  0.8358  0.6347  0.6347  0.4515  0.4515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21190.75002418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.18080944
  PAW double counting   =     18943.89657132   -18799.42596063
  entropy T*S    EENTRO =         0.03975317
  eigenvalues    EBANDS =     -2154.11535673
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.51845806 eV

  energy without entropy =     -383.55821123  energy(sigma->0) =     -383.53170911


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




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



 eigenvalue-minimisations  :   292
 total energy-change (2. order) :-0.2039800E-02  (-0.1371359E-04)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1490942 magnetization 

 Broyden mixing:
  rms(total) = 0.82707E-03    rms(broyden)= 0.82293E-03
  rms(prec ) = 0.98579E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6899
  7.8555  4.2566  2.5394  2.5394  1.4972  1.4972  1.1668  1.1668  1.0316  1.0316
  1.0067  0.9302  0.9302  0.7980  0.6343  0.6343  0.4515  0.4515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21190.86247347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.17664450
  PAW double counting   =     18945.56158449   -18801.09068114
  entropy T*S    EENTRO =         0.03965167
  eigenvalues    EBANDS =     -2154.00097346
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.52049786 eV

  energy without entropy =     -383.56014953  energy(sigma->0) =     -383.53371508


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




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



 eigenvalue-minimisations  :   276
 total energy-change (2. order) :-0.6572341E-03  (-0.4061533E-05)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1490173 magnetization 

 Broyden mixing:
  rms(total) = 0.82089E-03    rms(broyden)= 0.81891E-03
  rms(prec ) = 0.93184E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6933
  8.1557  4.5461  2.5851  2.5851  1.5126  1.5126  1.0959  1.0959  1.1054  1.1054
  0.9476  0.9476  1.0593  0.8735  0.8735  0.6341  0.6341  0.4515  0.4515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21190.87280420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.17554608
  PAW double counting   =     18945.07050622   -18800.59959886
  entropy T*S    EENTRO =         0.03964504
  eigenvalues    EBANDS =     -2153.99019893
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.52115509 eV

  energy without entropy =     -383.56080014  energy(sigma->0) =     -383.53437011


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




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



 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.2944775E-03  (-0.1480699E-05)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1489945 magnetization 

 Broyden mixing:
  rms(total) = 0.78713E-03    rms(broyden)= 0.78576E-03
  rms(prec ) = 0.90166E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7423
  8.3253  4.8393  2.5297  2.5297  2.0755  2.0755  1.1544  1.1544  1.1326  1.1326
  1.1511  0.9572  0.9572  0.9369  0.9369  0.7889  0.6333  0.6333  0.4515  0.4515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21190.89435449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.17544947
  PAW double counting   =     18944.84330453   -18800.37254445
  entropy T*S    EENTRO =         0.03961220
  eigenvalues    EBANDS =     -2153.96866637
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.52144957 eV

  energy without entropy =     -383.56106177  energy(sigma->0) =     -383.53465364


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




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



 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.2502196E-03  (-0.1197029E-05)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1489988 magnetization 

 Broyden mixing:
  rms(total) = 0.59827E-03    rms(broyden)= 0.59205E-03
  rms(prec ) = 0.67524E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7339
  8.5111  5.1226  2.7174  2.7174  1.9424  1.9424  1.2457  1.2457  1.0541  1.0541
  1.1707  0.9741  0.9741  0.9730  0.9730  0.8794  0.4515  0.4515  0.7468  0.6328
  0.6328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21190.90498125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.17539927
  PAW double counting   =     18944.13599972   -18799.66551442
  entropy T*S    EENTRO =         0.03967994
  eigenvalues    EBANDS =     -2153.95803260
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.52169979 eV

  energy without entropy =     -383.56137973  energy(sigma->0) =     -383.53492644


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




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



 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.7648454E-04  (-0.2842130E-06)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1490041 magnetization 

 Broyden mixing:
  rms(total) = 0.30354E-03    rms(broyden)= 0.30335E-03
  rms(prec ) = 0.34376E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7327
  8.5552  5.4354  2.8693  2.5953  1.7624  1.7624  1.3010  1.3010  1.3765  1.2710
  1.2710  0.9780  0.9780  1.0099  1.0099  0.8608  0.8069  0.8069  0.6330  0.6330
  0.4515  0.4515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21190.90101898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.17524302
  PAW double counting   =     18943.91864818   -18799.44810502
  entropy T*S    EENTRO =         0.03965101
  eigenvalues    EBANDS =     -2153.96194404
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.52177627 eV

  energy without entropy =     -383.56142728  energy(sigma->0) =     -383.53499328


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




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



 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.4069199E-04  (-0.2081306E-06)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1490079 magnetization 

 Broyden mixing:
  rms(total) = 0.19777E-03    rms(broyden)= 0.19619E-03
  rms(prec ) = 0.23050E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7577
  8.7770  5.6210  3.1757  2.4673  1.9551  1.9551  1.8097  1.2069  1.2069  1.2177
  1.2177  1.0715  1.0715  0.9711  0.9711  0.9442  0.9442  0.8924  0.7819  0.6329
  0.6329  0.4515  0.4515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21190.89563855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.17521916
  PAW double counting   =     18944.03027108   -18799.55969258
  entropy T*S    EENTRO =         0.03963232
  eigenvalues    EBANDS =     -2153.96735794
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.52181697 eV

  energy without entropy =     -383.56144928  energy(sigma->0) =     -383.53502774


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




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



 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.5295732E-04  (-0.1641256E-06)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1490059 magnetization 

 Broyden mixing:
  rms(total) = 0.15921E-03    rms(broyden)= 0.15914E-03
  rms(prec ) = 0.18016E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7622
  8.8851  5.8576  3.5007  2.3226  2.3226  1.8976  1.8976  1.1748  1.1748  1.1513
  1.1513  1.1962  0.9674  0.9674  1.0947  1.0947  0.9149  0.8911  0.8911  0.4515
  0.4515  0.7704  0.6330  0.6330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21190.89614774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.17526888
  PAW double counting   =     18943.99817895   -18799.52760030
  entropy T*S    EENTRO =         0.03963162
  eigenvalues    EBANDS =     -2153.96695088
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.52186992 eV

  energy without entropy =     -383.56150154  energy(sigma->0) =     -383.53508046


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




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



 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1769990E-04  (-0.7083884E-07)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1490133 magnetization 

 Broyden mixing:
  rms(total) = 0.88247E-04    rms(broyden)= 0.87880E-04
  rms(prec ) = 0.10029E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7672
  8.9143  5.9664  3.5921  2.3559  2.3559  1.7599  1.7599  1.3710  1.3710  1.2060
  1.2060  1.3345  1.3345  0.9644  0.9644  0.4515  0.4515  1.0043  1.0043  0.9641
  0.9641  0.6330  0.6330  0.8458  0.7734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21190.89227399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.17518713
  PAW double counting   =     18943.96053336   -18799.48993578
  entropy T*S    EENTRO =         0.03963645
  eigenvalues    EBANDS =     -2153.97078434
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.52188762 eV

  energy without entropy =     -383.56152407  energy(sigma->0) =     -383.53509977


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




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



 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1447012E-04  (-0.7354221E-07)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1490143 magnetization 

 Broyden mixing:
  rms(total) = 0.14203E-03    rms(broyden)= 0.14171E-03
  rms(prec ) = 0.15516E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7838
  8.9859  6.1889  4.0505  2.5292  2.5292  1.9348  1.9348  1.2513  1.2513  1.4205
  1.2787  1.2787  1.1518  1.1518  0.9673  0.9673  0.4515  0.4515  0.9943  0.9943
  0.6330  0.6330  0.8634  0.8634  0.8587  0.7632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21190.88852508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.17517562
  PAW double counting   =     18944.01738385   -18799.54677714
  entropy T*S    EENTRO =         0.03964103
  eigenvalues    EBANDS =     -2153.97454993
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.52190209 eV

  energy without entropy =     -383.56154313  energy(sigma->0) =     -383.53511577


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




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



 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.7884750E-05  (-0.3227649E-07)
 number of electron     184.0000003 magnetization 
 augmentation part        6.1490143 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.76274539
  Ewald energy   TEWEN  =     14854.41404396
  -Hartree energ DENC   =    -21190.88744322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.17519109
  PAW double counting   =     18944.05226122   -18799.58165659
  entropy T*S    EENTRO =         0.03963467
  eigenvalues    EBANDS =     -2153.97564671
  atomic energy  EATOM  =      7482.47896021
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.52190998 eV

  energy without entropy =     -383.56154465  energy(sigma->0) =     -383.53512153


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




 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 -57.6015       2 -57.5220       3 -57.9055       4 -57.7083       5 -57.6122
       6 -58.0369       7 -93.1675       8 -93.4633       9 -93.2900      10 -93.0034
      11 -92.9559      12 -93.2439      13 -93.6039      14 -93.2895      15 -93.0216
      16 -93.1794      17 -79.4705      18 -79.9128      19 -80.3996      20 -80.1544
      21 -79.5656      22 -79.9305      23 -80.5196      24 -80.2934      25 -72.1685
      26 -72.3486      27 -72.4932      28 -72.1501      29 -72.6430      30 -72.3933
      31 -41.7084      32 -41.6287      33 -43.5308      34 -41.3346      35 -41.2799
      36 -41.3646      37 -41.7130      38 -41.7572      39 -41.6882      40 -44.7514
      41 -44.5814      42 -40.0482      43 -39.9491      44 -40.0068      45 -40.0015
      46 -39.9113      47 -39.9911      48 -43.0594      49 -43.0730      50 -43.1896
      51 -43.2014      52 -41.8372      53 -41.7397      54 -43.6380      55 -41.4631
      56 -41.4092      57 -41.4723      58 -41.8205      59 -41.8726      60 -41.8072
      61 -44.8271      62 -44.7259      63 -40.0578      64 -40.0149      65 -40.0904
      66 -40.0622      67 -40.1433      68 -40.1556      69 -43.3642      70 -43.3533
      71 -43.0896      72 -43.0999
 
 
 
 E-fermi :  -5.3418     XC(G=0):  -1.0390     alpha+bet : -0.5867


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0776      2.00000
      2     -24.9138      2.00000
      3     -24.5117      2.00000
      4     -24.4096      2.00000
      5     -24.2684      2.00000
      6     -24.2037      2.00000
      7     -23.7410      2.00000
      8     -23.6789      2.00000
      9     -20.8376      2.00000
     10     -20.6779      2.00000
     11     -20.5418      2.00000
     12     -20.4923      2.00000
     13     -19.7965      2.00000
     14     -19.7281      2.00000
     15     -17.3369      2.00000
     16     -17.2301      2.00000
     17     -16.8506      2.00000
     18     -16.7342      2.00000
     19     -16.4413      2.00000
     20     -16.3425      2.00000
     21     -13.7510      2.00000
     22     -13.7317      2.00000
     23     -13.4690      2.00000
     24     -13.3294      2.00000
     25     -13.0179      2.00000
     26     -12.9678      2.00000
     27     -12.5495      2.00000
     28     -12.4152      2.00000
     29     -12.4093      2.00000
     30     -12.3305      2.00000
     31     -11.8300      2.00000
     32     -11.7558      2.00000
     33     -11.7476      2.00000
     34     -11.6035      2.00000
     35     -11.5042      2.00000
     36     -11.4666      2.00000
     37     -10.7244      2.00000
     38     -10.6331      2.00000
     39     -10.3256      2.00000
     40     -10.2422      2.00000
     41     -10.0532      2.00000
     42      -9.9879      2.00000
     43      -9.8890      2.00000
     44      -9.8156      2.00000
     45      -9.8080      2.00000
     46      -9.7867      2.00000
     47      -9.7177      2.00000
     48      -9.6415      2.00000
     49      -9.5442      2.00000
     50      -9.5028      2.00000
     51      -9.3793      2.00000
     52      -9.3395      2.00000
     53      -9.2657      2.00000
     54      -9.1782      2.00000
     55      -9.1653      2.00000
     56      -9.1049      2.00000
     57      -8.8492      2.00000
     58      -8.8063      2.00000
     59      -8.7577      2.00000
     60      -8.7009      2.00000
     61      -8.6399      2.00000
     62      -8.4827      2.00000
     63      -8.3225      2.00000
     64      -8.2547      2.00000
     65      -8.2295      2.00000
     66      -8.1437      2.00000
     67      -8.0342      2.00000
     68      -8.0144      2.00000
     69      -7.8615      2.00000
     70      -7.7890      2.00000
     71      -7.7418      2.00000
     72      -7.5598      2.00000
     73      -7.4859      2.00000
     74      -7.3996      2.00000
     75      -7.3276      2.00000
     76      -7.2520      2.00000
     77      -7.2040      2.00000
     78      -7.1336      2.00000
     79      -7.0741      2.00000
     80      -7.0182      2.00000
     81      -6.8818      2.00000
     82      -6.8447      2.00000
     83      -6.7261      2.00000
     84      -6.6597      2.00000
     85      -6.2679      2.00000
     86      -6.2566      2.00000
     87      -6.0473      2.00001
     88      -6.0261      2.00001
     89      -5.8215      2.00360
     90      -5.5687      2.06808
     91      -5.5259      2.02953
     92      -5.4760      1.89877
     93      -0.9417     -0.00000
     94      -0.7235     -0.00000
     95      -0.5523     -0.00000
     96      -0.4670     -0.00000
     97      -0.2914     -0.00000
     98      -0.2794     -0.00000
     99      -0.1164     -0.00000
    100      -0.0426     -0.00000
    101       0.0374      0.00000
    102       0.1915      0.00000
    103       0.2155      0.00000
    104       0.2411      0.00000
    105       0.2905      0.00000
    106       0.3494      0.00000
    107       0.4087      0.00000
    108       0.4267      0.00000
    109       0.4754      0.00000
    110       0.4877      0.00000
    111       0.5292      0.00000
    112       0.5775      0.00000
    113       0.6100      0.00000
    114       0.6623      0.00000
    115       0.7094      0.00000
    116       0.7129      0.00000
    117       0.7436      0.00000
    118       0.7727      0.00000
    119       0.8185      0.00000
    120       0.8366      0.00000
    121       0.8518      0.00000
    122       0.8832      0.00000
    123       0.9161      0.00000
    124       0.9253      0.00000
    125       0.9945      0.00000
    126       1.0153      0.00000
    127       1.0597      0.00000
    128       1.0685      0.00000
    129       1.0908      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.181  13.538   0.000  -0.003  -0.001  -0.001   0.010   0.004
 13.538  18.001   0.000  -0.004  -0.002  -0.001   0.014   0.006
  0.000   0.000  -4.317  -0.002   0.003   8.447   0.004  -0.005
 -0.003  -0.004  -0.002  -4.313  -0.001   0.004   8.440   0.002
 -0.001  -0.002   0.003  -0.001  -4.313  -0.005   0.002   8.440
 -0.001  -0.001   8.447   0.004  -0.005 -18.664  -0.009   0.010
  0.010   0.014   0.004   8.440   0.002  -0.009 -18.650  -0.004
  0.004   0.006  -0.005   0.002   8.440   0.010  -0.004 -18.651
 total augmentation occupancy for first ion, spin component:           1
  7.265  -3.079   0.017  -0.194  -0.117   0.002  -0.030  -0.018
 -3.079   1.331  -0.012   0.156   0.086  -0.001   0.017   0.010
  0.017  -0.012   1.593  -0.006   0.003   0.137   0.005  -0.006
 -0.194   0.156  -0.006   1.600  -0.007   0.005   0.128   0.002
 -0.117   0.086   0.003  -0.007   1.593  -0.006   0.002   0.128
  0.002  -0.001   0.137   0.005  -0.006   0.012   0.001  -0.001
 -0.030   0.017   0.005   0.128   0.002   0.001   0.011   0.000
 -0.018   0.010  -0.006   0.002   0.128  -0.001   0.000   0.011


------------------------ 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    3061.48761  5547.59932  6245.31480  1029.07224  1064.41367  -902.98499
  Hartree  5136.90483  7572.71553  8481.26038   801.35836   900.49356  -861.12274
  E(xc)    -724.08934  -723.60673  -724.11782     0.69510     0.40445     0.00847
  Local  -10179.01623-15082.73687-16731.25566 -1787.77536 -1951.75049  1776.64505
  n-local   -63.41109   -63.64058   -66.45776     0.32879     0.49206     1.16626
  augment    10.06264     9.30849    11.92424    -2.14506    -0.59422    -0.50085
  Kinetic  2734.33573  2716.72709  2759.07250   -41.62570   -13.26721   -13.04555
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -10.9631094    -10.8709985    -11.4965876     -0.0916306      0.1918195      0.1656460
  in kB       -1.9516495     -1.9352519     -2.0466191     -0.0163120      0.0341477      0.0294883
  external PRESSURE =      -1.9778402 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
 -----------------------------------------------------------------------------------------------
   0.896E+02 -.165E+02 0.116E+03   -.883E+02 0.163E+02 -.113E+03   -.135E+01 0.195E+00 -.339E+01   0.111E-03 0.442E-04 0.115E-04
   -.253E+02 0.126E+03 -.784E+02   0.236E+02 -.123E+03 0.776E+02   0.174E+01 -.247E+01 0.786E+00   0.109E-03 -.198E-05 0.139E-03
   -.437E+02 0.808E+01 0.434E+02   0.414E+02 -.627E+01 -.430E+02   0.227E+01 -.179E+01 -.420E+00   0.102E-04 0.501E-04 -.133E-04
   -.653E+02 -.785E+01 0.123E+03   0.641E+02 0.636E+01 -.120E+03   0.113E+01 0.149E+01 -.326E+01   -.245E-04 0.315E-05 0.419E-04
   0.823E+02 0.447E+02 -.654E+02   -.793E+02 -.448E+02 0.645E+02   -.301E+01 0.959E-01 0.862E+00   -.402E-04 -.467E-04 0.102E-03
   0.118E+03 0.897E+02 0.727E+02   -.115E+03 -.894E+02 -.719E+02   -.294E+01 -.211E+00 -.837E+00   0.272E-04 0.705E-04 0.714E-04
   0.121E+02 0.209E+02 -.251E+01   -.848E+01 -.211E+02 0.246E+01   -.358E+01 0.192E+00 0.592E-01   0.218E-03 0.178E-03 0.197E-03
   0.653E+01 -.260E+02 0.580E+02   -.593E+01 0.227E+02 -.589E+02   -.609E+00 0.337E+01 0.861E+00   0.658E-04 -.990E-06 0.162E-03
   0.175E+03 -.127E+03 -.125E+02   -.177E+03 0.129E+03 0.131E+02   0.237E+01 -.205E+01 -.614E+00   -.201E-03 -.723E-04 0.194E-03
   0.918E+02 0.759E+02 -.134E+03   -.922E+02 -.768E+02 0.137E+03   0.398E+00 0.879E+00 -.221E+01   -.568E-05 0.154E-03 -.150E-03
   0.629E+02 0.183E+03 -.163E+02   -.623E+02 -.186E+03 0.156E+02   -.555E+00 0.235E+01 0.689E+00   -.371E-04 0.157E-03 0.466E-03
   -.112E+00 0.370E+02 0.726E+01   -.220E+01 -.395E+02 -.746E+01   0.232E+01 0.240E+01 0.209E+00   0.294E-04 -.327E-03 0.191E-03
   0.131E+02 0.520E+02 0.768E+02   -.155E+02 -.500E+02 -.777E+02   0.247E+01 -.198E+01 0.959E+00   -.493E-04 0.442E-04 0.347E-03
   -.231E+03 0.125E+02 -.188E+02   0.234E+03 -.126E+02 0.197E+02   -.332E+01 0.442E-01 -.844E+00   0.185E-03 0.357E-04 0.891E-06
   -.149E+02 -.747E+02 -.133E+03   0.141E+02 0.752E+02 0.135E+03   0.767E+00 -.489E+00 -.230E+01   -.155E-03 -.134E-04 -.414E-04
   -.112E+02 -.177E+03 0.184E+02   0.104E+02 0.178E+03 -.192E+02   0.821E+00 -.160E+01 0.848E+00   -.785E-04 0.881E-04 -.143E-03
   0.111E+03 -.187E+03 -.277E+03   -.136E+03 0.185E+03 0.305E+03   0.251E+02 0.156E+01 -.286E+02   0.719E-04 0.919E-05 0.217E-03
   0.146E+03 -.350E+01 0.477E+02   -.145E+03 -.652E+01 -.587E+02   -.971E+00 0.100E+02 0.110E+02   0.860E-04 0.134E-03 0.221E-03
   -.103E+02 -.252E+03 -.162E+03   -.189E+02 0.244E+03 0.179E+03   0.292E+02 0.786E+01 -.172E+02   0.596E-04 -.325E-04 0.778E-04
   0.807E+02 -.233E+03 0.241E+03   -.116E+03 0.245E+03 -.248E+03   0.355E+02 -.118E+02 0.711E+01   0.208E-03 -.133E-03 0.495E-04
   -.223E+03 0.144E+03 -.255E+03   0.241E+03 -.126E+03 0.284E+03   -.180E+02 -.173E+02 -.291E+02   0.412E-04 -.680E-04 0.280E-03
   -.934E+02 -.567E+02 0.223E+02   0.810E+02 0.677E+02 -.287E+02   0.123E+02 -.110E+02 0.632E+01   0.750E-04 -.157E-05 0.632E-04
   -.955E+02 0.254E+03 -.140E+03   0.100E+03 -.230E+03 0.165E+03   -.476E+01 -.246E+02 -.251E+02   -.933E-05 0.121E-03 0.332E-03
   -.204E+03 0.183E+03 0.205E+03   0.237E+03 -.193E+03 -.191E+03   -.334E+02 0.103E+02 -.142E+02   -.188E-03 0.104E-03 0.885E-05
   0.129E+03 0.633E+02 -.543E+02   -.129E+03 -.649E+02 0.549E+02   -.263E+00 0.158E+01 -.626E+00   -.556E-04 0.108E-03 0.185E-03
   0.103E+03 0.132E+03 0.161E+03   -.101E+03 -.148E+03 -.159E+03   -.240E+01 0.154E+02 -.258E+01   -.683E-04 0.196E-03 0.944E-04
   0.208E+03 -.306E+02 -.701E+02   -.208E+03 0.210E+02 0.795E+02   -.297E+00 0.963E+01 -.934E+01   -.435E-04 -.202E-04 0.159E-04
   -.110E+03 -.962E+02 -.409E+02   0.111E+03 0.970E+02 0.410E+02   -.654E+00 -.820E+00 -.144E+00   -.150E-04 0.101E-03 -.135E-03
   -.831E+02 -.128E+03 0.178E+03   0.752E+02 0.142E+03 -.177E+03   0.779E+01 -.134E+02 -.183E+00   -.732E-04 0.553E-04 -.187E-04
   -.174E+03 -.929E+02 -.125E+03   0.164E+03 0.968E+02 0.136E+03   0.102E+02 -.385E+01 -.109E+02   -.135E-03 -.920E-04 -.184E-03
   0.202E+02 0.431E+02 0.690E+02   -.203E+02 -.470E+02 -.726E+02   0.116E+00 0.384E+01 0.361E+01   0.316E-04 0.581E-05 -.112E-04
   0.655E+02 -.538E+02 0.447E+02   -.691E+02 0.573E+02 -.463E+02   0.359E+01 -.352E+01 0.162E+01   0.253E-04 0.484E-05 0.640E-05
   -.389E+02 -.851E+02 -.287E+02   0.448E+02 0.905E+02 0.273E+02   -.580E+01 -.540E+01 0.144E+01   -.626E-04 -.796E-04 0.356E-04
   0.269E+01 0.718E+02 0.267E+02   -.317E+01 -.759E+02 -.302E+02   0.483E+00 0.404E+01 0.350E+01   0.307E-04 -.526E-05 0.234E-04
   0.126E+02 0.438E+02 -.722E+02   -.144E+02 -.455E+02 0.769E+02   0.185E+01 0.179E+01 -.474E+01   0.237E-04 -.427E-05 0.435E-04
   -.528E+02 0.152E+02 -.309E+02   0.580E+02 -.142E+02 0.316E+02   -.521E+01 -.102E+01 -.653E+00   0.285E-04 0.918E-06 0.329E-04
   -.507E+02 -.347E+02 0.779E+01   0.554E+02 0.373E+02 -.782E+01   -.470E+01 -.261E+01 0.251E-01   0.212E-04 0.248E-04 -.700E-05
   0.114E+01 0.326E+02 0.653E+02   -.133E+01 -.356E+02 -.698E+02   0.177E+00 0.301E+01 0.443E+01   0.294E-05 0.298E-06 -.333E-04
   -.794E+01 0.334E+02 -.424E+02   0.811E+01 -.368E+02 0.466E+02   -.188E+00 0.338E+01 -.424E+01   0.282E-05 -.269E-05 0.270E-04
   -.727E+02 -.916E+02 -.359E+02   0.791E+02 0.967E+02 0.374E+02   -.637E+01 -.509E+01 -.150E+01   -.505E-04 -.563E-04 -.391E-05
   -.727E+02 -.481E+02 0.714E+02   0.798E+02 0.497E+02 -.753E+02   -.716E+01 -.163E+01 0.387E+01   0.105E-03 -.102E-04 -.291E-04
   0.299E+02 -.470E+02 -.379E+02   -.302E+02 0.489E+02 0.403E+02   0.309E+00 -.192E+01 -.241E+01   -.486E-05 -.428E-05 0.165E-04
   0.520E+02 -.357E+02 0.375E+02   -.536E+02 0.368E+02 -.399E+02   0.158E+01 -.110E+01 0.242E+01   -.255E-04 0.108E-04 0.256E-04
   0.324E+02 0.506E+02 -.233E+02   -.332E+02 -.536E+02 0.236E+02   0.820E+00 0.299E+01 -.285E+00   0.110E-04 0.441E-04 -.111E-04
   0.232E+01 -.336E+01 -.554E+02   -.881E+00 0.435E+01 0.580E+02   -.144E+01 -.991E+00 -.255E+01   0.128E-04 0.138E-04 -.141E-04
   -.183E+02 0.494E+02 -.139E+02   0.211E+02 -.503E+02 0.147E+02   -.284E+01 0.906E+00 -.779E+00   0.313E-04 0.458E-05 0.638E-04
   0.396E+02 0.564E+02 -.509E+01   -.417E+02 -.587E+02 0.572E+01   0.205E+01 0.225E+01 -.630E+00   -.772E-05 0.136E-04 0.411E-04
   -.349E+02 -.110E+02 0.612E+02   0.405E+02 0.143E+02 -.642E+02   -.564E+01 -.331E+01 0.299E+01   0.136E-03 0.986E-04 -.643E-04
   0.835E+02 0.107E+01 0.623E+02   -.895E+02 0.342E+00 -.659E+02   0.602E+01 -.142E+01 0.363E+01   -.152E-03 0.588E-04 -.695E-04
   0.335E+02 -.777E+02 -.370E+02   -.336E+02 0.844E+02 0.396E+02   0.653E-01 -.673E+01 -.262E+01   -.245E-05 -.815E-04 -.454E-04
   0.835E+02 0.408E+01 0.468E+02   -.883E+02 -.496E+01 -.521E+02   0.486E+01 0.884E+00 0.523E+01   0.524E-04 0.236E-04 0.560E-04
   0.193E+02 -.347E+02 0.676E+02   -.220E+02 0.378E+02 -.709E+02   0.273E+01 -.306E+01 0.329E+01   -.927E-05 0.144E-04 -.315E-05
   -.829E+02 -.477E+01 0.438E+02   0.880E+02 0.528E+01 -.453E+02   -.506E+01 -.513E+00 0.143E+01   -.152E-04 0.935E-05 0.145E-04
   -.314E+02 0.101E+03 -.195E+02   0.311E+02 -.109E+03 0.175E+02   0.274E+00 0.780E+01 0.200E+01   -.842E-07 0.153E-03 0.717E-04
   0.391E+02 -.173E+02 0.298E+02   -.419E+02 0.206E+02 -.331E+02   0.283E+01 -.325E+01 0.325E+01   -.115E-04 0.443E-05 0.512E-05
   0.134E+02 -.886E+01 -.742E+02   -.136E+02 0.110E+02 0.792E+02   0.208E+00 -.212E+01 -.495E+01   -.976E-05 -.100E-04 0.341E-04
   0.452E+02 0.615E+02 -.200E+02   -.477E+02 -.663E+02 0.203E+02   0.250E+01 0.474E+01 -.225E+00   -.520E-06 -.779E-05 0.302E-04
   0.373E+02 0.757E+02 0.158E+02   -.387E+02 -.809E+02 -.162E+02   0.142E+01 0.518E+01 0.340E+00   0.986E-05 0.759E-05 0.167E-04
   0.362E+02 -.763E+01 0.678E+02   -.376E+02 0.996E+01 -.724E+02   0.142E+01 -.233E+01 0.459E+01   0.668E-06 0.308E-04 -.712E-05
   0.581E+02 0.314E+01 -.239E+02   -.612E+02 -.924E+00 0.278E+02   0.305E+01 -.222E+01 -.386E+01   0.773E-06 0.206E-04 0.277E-04
   -.217E+02 0.126E+03 -.137E+02   0.225E+02 -.135E+03 0.136E+02   -.784E+00 0.825E+01 0.908E-01   -.158E-04 0.171E-03 0.538E-04
   0.161E+02 0.301E+02 0.111E+03   -.192E+02 -.309E+02 -.118E+03   0.317E+01 0.821E+00 0.763E+01   -.800E-04 0.158E-05 -.135E-03
   -.567E+02 0.215E+02 -.398E+02   0.580E+02 -.228E+02 0.423E+02   -.136E+01 0.125E+01 -.249E+01   0.848E-06 -.137E-04 -.480E-05
   -.693E+02 0.205E+01 0.334E+02   0.713E+02 -.207E+01 -.358E+02   -.197E+01 0.174E-01 0.237E+01   0.482E-05 0.149E-04 -.494E-05
   0.113E+02 -.512E+02 -.264E+02   -.130E+02 0.538E+02 0.266E+02   0.168E+01 -.255E+01 -.270E+00   -.284E-04 -.839E-05 -.259E-04
   0.155E+01 0.142E+02 -.519E+02   -.259E+01 -.164E+02 0.539E+02   0.103E+01 0.219E+01 -.195E+01   -.279E-04 -.115E-04 -.114E-04
   0.251E+02 -.338E+02 0.136E+01   -.281E+02 0.338E+02 -.113E+01   0.299E+01 0.138E-01 -.241E+00   0.464E-05 0.103E-04 -.179E-04
   -.229E+02 -.643E+02 0.702E+00   0.240E+02 0.671E+02 -.171E+00   -.102E+01 -.285E+01 -.544E+00   -.204E-04 -.227E-04 -.231E-04
   0.195E+02 0.333E+02 0.658E+02   -.232E+02 -.387E+02 -.691E+02   0.356E+01 0.541E+01 0.324E+01   -.935E-05 0.243E-04 -.142E-05
   -.895E+02 -.247E+02 0.533E+02   0.963E+02 0.253E+02 -.560E+02   -.674E+01 -.599E+00 0.264E+01   -.286E-04 0.332E-05 0.935E-05
   -.782E+02 0.416E+02 -.378E+02   0.826E+02 -.467E+02 0.397E+02   -.447E+01 0.518E+01 -.197E+01   0.188E-04 -.733E-04 -.160E-04
   -.672E+02 -.725E+02 0.137E+02   0.707E+02 0.779E+02 -.164E+02   -.354E+01 -.550E+01 0.276E+01   0.613E-05 0.350E-04 -.664E-04
 -----------------------------------------------------------------------------------------------
   -.429E+02 0.217E+02 0.927E+02   0.256E-12 -.213E-12 0.249E-12   0.429E+02 -.218E+02 -.926E+02   0.115E-03 0.126E-02 0.281E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     10.64404     10.90840      6.33685         0.001216      0.007823     -0.003254
     11.02198      8.72913      8.53332         0.003417     -0.004648      0.002894
     13.76993     10.60411      6.17830        -0.014114      0.015166      0.008431
     17.61545      6.74552      4.64143         0.006217     -0.001371      0.000204
     15.69795      7.58443      6.94692        -0.003933     -0.015570     -0.015036
     15.30986      4.75116      4.01892        -0.001101      0.002901      0.002417
     10.07162     10.24752      8.00194         0.015268      0.010219      0.012067
     12.29887     11.75401      6.27315        -0.007799      0.009602      0.003106
      6.91429      9.91994      8.34222         0.029636     -0.020989     -0.007800
      5.24499      8.25988     10.19179         0.002050      0.001310      0.000301
      6.79350      6.94549      7.85409        -0.005524     -0.000091     -0.000812
     17.47348      7.41383      6.39686         0.003503     -0.002323      0.001493
     17.13648      4.96403      4.37327        -0.000866     -0.002043     -0.003301
     19.46233      9.81241      6.90128         0.018235      0.007694      0.021290
     19.19107     11.98822      8.96298        -0.011423      0.013529      0.022842
     18.27967     12.50811      6.12175         0.003664     -0.016377      0.021977
     10.17111     11.45300      9.13111        -0.012503     -0.019468     -0.001349
      8.48572      9.80712      7.88275        -0.042152     -0.005277      0.004793
     12.34931     12.63922      7.70086        -0.007579      0.004711     -0.000378
     12.30993     12.77193      4.95651        -0.026525      0.019371      0.007583
     18.33305      6.43431      7.41705         0.025059     -0.026210     -0.003386
     18.15072      8.91662      6.47111        -0.011845     -0.009369     -0.005233
     17.59473      4.19028      5.78674         0.002969     -0.004606      0.001989
     18.02730      4.22499      3.17440        -0.001799      0.004257     -0.014736
      6.32582      8.34572      8.81380        -0.001443      0.008377     -0.002723
      6.83053      7.19191      6.14982        -0.009780     -0.005547     -0.004820
      3.81922      9.22591     10.08471        -0.004730     -0.003148     -0.002965
     18.99692     11.43397      7.30772        -0.026867      0.008151     -0.077063
     18.61415     12.12192      4.47432        -0.084738      0.037768      0.129644
     20.77345     12.38446      9.50848         0.180516      0.037611      0.011009
     10.63077     10.10006      5.58614         0.003078     -0.001574     -0.002690
      9.89593     11.65117      6.00648        -0.009820     -0.001269     -0.000551
     10.88358     12.09644      8.93522         0.010435      0.007224     -0.004763
     10.92205      7.90902      7.80611        -0.000338     -0.003471     -0.000089
     10.64180      8.36774      9.50089         0.001166      0.000834     -0.000765
     12.09343      8.94864      8.65749        -0.002098     -0.000030     -0.000849
     14.72496     11.15328      6.16868         0.003641      0.020563     -0.002563
     13.72760      9.98993      5.26574        -0.012478      0.004853     -0.014704
     13.79740      9.92231      7.04009        -0.022480      0.017595      0.007157
     13.10640     13.22617      7.85404         0.001113      0.007804      0.000354
     13.16087     12.94538      4.52581         0.013369      0.007151     -0.006905
      6.74219     10.83370      9.51173         0.000700      0.002285      0.000580
      6.15018     10.45210      7.17644        -0.000630      0.001726     -0.005717
      4.85889      6.82584     10.31404         0.002303     -0.002074      0.004397
      5.93641      8.74709     11.42012         0.001629      0.003665     -0.001395
      8.17134      6.51253      8.22787         0.001902     -0.002868     -0.001757
      5.79948      5.87775      8.15919        -0.001788     -0.002084      0.000393
      7.62312      7.67350      5.73164         0.000054     -0.000039      0.000275
      5.97607      7.40729      5.64059         0.004837     -0.000669      0.003725
      3.81410     10.17813     10.44023         0.001744      0.001774     -0.001277
      3.13950      9.10729      9.33742         0.006631      0.000548      0.007492
     17.03253      7.38039      3.95212         0.001697      0.003085      0.002140
     18.67522      6.84788      4.34760         0.003328      0.000684     -0.004093
     18.28443      5.49153      7.15421         0.007916      0.008017      0.006191
     15.12689      8.24199      6.27678         0.018057     -0.022712     -0.010895
     15.65813      8.01829      7.95741         0.005393     -0.008020      0.012379
     15.19135      6.60818      6.98202         0.014482     -0.020488      0.009101
     15.03017      3.68893      3.94915         0.006055     -0.003498      0.003321
     15.03182      5.23400      3.06830        -0.002008     -0.000404      0.003085
     14.69697      5.20858      4.81012        -0.000444     -0.001617      0.005020
     17.67616      3.22335      5.75291         0.006431      0.008779     -0.003515
     17.63150      4.14329      2.29326         0.003195      0.004205      0.010474
     20.12329      9.23809      8.11121        -0.001717     -0.000395     -0.006085
     20.41403      9.80557      5.75138        -0.004643      0.000622     -0.002170
     18.36645     13.22999      9.06203        -0.005773      0.000774     -0.012338
     18.70117     10.92857      9.88799        -0.007122     -0.012743     -0.003638
     16.78715     12.49217      6.23641         0.004978      0.005864     -0.006141
     18.78967     13.88510      6.39267        -0.003119     -0.009314     -0.013700
     18.12237     11.35430      4.02725        -0.050283     -0.060486     -0.050466
     19.55988     12.19344      4.11397         0.127119      0.006760     -0.051336
     21.41712     11.63924      9.77527        -0.076700      0.080283     -0.030277
     21.28510     13.16675      9.09884        -0.066840     -0.092791      0.053411
 -----------------------------------------------------------------------------------
    total drift:                               -0.010943     -0.036810      0.025700


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -383.5219099785 eV

  energy  without entropy=     -383.5615446474  energy(sigma->0) =     -383.53512153
 


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




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



volume of typ            1:     0.1 %

volume of typ            2:     0.6 %

volume of typ            3:     0.1 %

volume of typ            4:     0.1 %

volume of typ            5:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.671   1.494   0.013   2.179
    2        0.672   1.505   0.017   2.194
    3        0.672   1.506   0.017   2.195
    4        0.672   1.492   0.013   2.177
    5        0.673   1.507   0.017   2.197
    6        0.672   1.504   0.017   2.193
    7        0.666   0.959   0.335   1.960
    8        0.672   0.960   0.317   1.950
    9        0.674   0.964   0.272   1.911
   10        0.678   0.982   0.237   1.898
   11        0.679   0.981   0.235   1.895
   12        0.667   0.960   0.335   1.962
   13        0.672   0.958   0.318   1.948
   14        0.674   0.967   0.273   1.914
   15        0.678   0.983   0.239   1.900
   16        0.679   0.977   0.238   1.894
   17        1.244   2.947   0.011   4.202
   18        1.233   2.980   0.004   4.217
   19        1.243   2.949   0.010   4.202
   20        1.246   2.943   0.011   4.199
   21        1.245   2.947   0.011   4.202
   22        1.235   2.974   0.005   4.214
   23        1.242   2.951   0.010   4.203
   24        1.245   2.944   0.010   4.200
   25        0.976   2.189   0.006   3.171
   26        0.963   2.236   0.014   3.213
   27        0.962   2.238   0.014   3.213
   28        0.974   2.198   0.006   3.178
   29        0.963   2.237   0.014   3.215
   30        0.963   2.234   0.014   3.211
   31        0.159   0.002   0.000   0.162
   32        0.158   0.002   0.000   0.160
   33        0.149   0.006   0.000   0.155
   34        0.162   0.002   0.000   0.164
   35        0.161   0.002   0.000   0.163
   36        0.162   0.002   0.000   0.164
   37        0.161   0.002   0.000   0.163
   38        0.162   0.002   0.000   0.164
   39        0.162   0.002   0.000   0.164
   40        0.155   0.006   0.000   0.161
   41        0.155   0.006   0.000   0.161
   42        0.151   0.001   0.000   0.152
   43        0.152   0.001   0.000   0.153
   44        0.152   0.001   0.000   0.152
   45        0.151   0.001   0.000   0.152
   46        0.152   0.001   0.000   0.152
   47        0.152   0.001   0.000   0.152
   48        0.161   0.004   0.000   0.165
   49        0.161   0.004   0.000   0.165
   50        0.161   0.004   0.000   0.165
   51        0.161   0.004   0.000   0.165
   52        0.159   0.002   0.000   0.162
   53        0.158   0.002   0.000   0.161
   54        0.149   0.006   0.000   0.155
   55        0.162   0.002   0.000   0.164
   56        0.161   0.002   0.000   0.163
   57        0.162   0.002   0.000   0.164
   58        0.161   0.002   0.000   0.164
   59        0.161   0.002   0.000   0.164
   60        0.161   0.002   0.000   0.163
   61        0.154   0.006   0.000   0.160
   62        0.155   0.006   0.000   0.161
   63        0.152   0.001   0.000   0.152
   64        0.152   0.001   0.000   0.153
   65        0.152   0.001   0.000   0.152
   66        0.151   0.001   0.000   0.152
   67        0.152   0.001   0.000   0.153
   68        0.152   0.001   0.000   0.152
   69        0.161   0.004   0.000   0.166
   70        0.162   0.004   0.000   0.166
   71        0.160   0.004   0.000   0.164
   72        0.160   0.004   0.000   0.164
--------------------------------------------------
tot          33.10   55.78    3.04   91.92
 

 total amount of memory used by VASP MPI-rank0  1508446. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7968. kBytes
   fftplans  :     324100. kBytes
   grid      :     807441. kBytes
   one-center:        221. kBytes
   wavefun   :     338716. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      307.197
                            User time (sec):      302.602
                          System time (sec):        4.595
                         Elapsed time (sec):      307.258
  
                   Maximum memory used (kb):     2908784.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       243765
                          Major page faults:            0
                 Voluntary context switches:         3579