iterations/neb0_image02_iter67_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (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 2024.09.19  23:11:03
 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 = 1.11 0.73 0.32 0.75 0.72

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE F 08Apr2002                   
 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 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
 
 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 F 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
 
 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         = 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
 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         = 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    14.049    0.15E-03    0.22E-03    0.24E-06
   0      8    10.150     8.945    0.21E-03    0.31E-03    0.30E-06
   1      8    10.150     7.086    0.42E-03    0.48E-03    0.23E-06
   1      8    10.150     6.747    0.37E-03    0.43E-03    0.21E-06
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (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 F 08Apr2002                   :
 energy of atom  5       EATOM= -659.6475
 kinetic energy error for atom=    0.1978 (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  0.848  0.307  0.063-  13 2.36   3 2.38  24 2.38  19 2.38
   2  0.848  0.385  0.445-  12 2.35   4 2.36  25 2.36  18 2.37
   3  0.098  0.307  0.193-   4 2.36   1 2.38  22 2.38  10 2.38
   4  0.098  0.383  0.318-   9 2.33   2 2.36  23 2.36   3 2.36
   5  0.855  0.541  0.436-  51 1.65   6 2.36  27 2.36  18 2.39
   6  0.103  0.537  0.308-  44 1.69   9 2.36   5 2.36  26 2.36
   7  0.851  0.458  0.065-  13 2.34  16 2.36   9 2.36  30 2.36
   8  0.845  0.229  0.442-  53 1.69  10 2.36  31 2.37  12 2.39
   9  0.099  0.458  0.193-   4 2.33   6 2.36  28 2.36   7 2.36
  10  0.095  0.228  0.314-  46 1.69   8 2.36  29 2.36   3 2.38
  11  0.336  0.656  0.526-  76 1.60  78 1.62  43 1.62  74 1.69
  12  0.849  0.308  0.565-   2 2.35  34 2.37  14 2.37   8 2.39
  13  0.849  0.384  0.939-   7 2.34  15 2.36  35 2.36   1 2.36
  14  0.099  0.308  0.693-  15 2.36  32 2.37  12 2.37  21 2.39
  15  0.099  0.386  0.812-  13 2.36  14 2.36  33 2.36  20 2.37
  16  0.851  0.537  0.949-  55 1.69  17 2.35   7 2.36  37 2.36
  17  0.101  0.541  0.824-  48 1.66  16 2.35  36 2.36  20 2.40
  18  0.850  0.464  0.563-   2 2.37  20 2.37  40 2.38   5 2.39
  19  0.845  0.228  0.943-  57 1.69  41 2.36  21 2.36   1 2.38
  20  0.099  0.465  0.693-  18 2.37  15 2.37  38 2.38  17 2.40
  21  0.095  0.229  0.815-  50 1.69  39 2.36  19 2.36  14 2.39
  22  0.348  0.307  0.063-  33 2.36   3 2.38  24 2.38  39 2.38
  23  0.349  0.385  0.444-  32 2.35   4 2.36  25 2.36  38 2.37
  24  0.598  0.307  0.193-  25 2.36  22 2.38   1 2.38  31 2.38
  25  0.599  0.383  0.318-  30 2.34   2 2.36  23 2.36  24 2.36
  26  0.354  0.539  0.433-  43 1.65   6 2.36  27 2.36  38 2.38
  27  0.606  0.538  0.308-  52 1.68  26 2.36   5 2.36  30 2.36
  28  0.350  0.458  0.067-  33 2.34  36 2.35   9 2.36  30 2.36
  29  0.345  0.229  0.442-  45 1.69  31 2.36  10 2.36  32 2.39
  30  0.602  0.459  0.193-  25 2.34   7 2.36  27 2.36  28 2.36
  31  0.595  0.228  0.314-  54 1.69  29 2.36   8 2.37  24 2.38
  32  0.349  0.307  0.564-  23 2.35  14 2.37  34 2.37  29 2.39
  33  0.349  0.383  0.939-  28 2.34  22 2.36  15 2.36  35 2.36
  34  0.599  0.308  0.693-  35 2.36  12 2.37  32 2.37  41 2.39
  35  0.599  0.385  0.813-  34 2.36  13 2.36  33 2.36  40 2.37
  36  0.349  0.536  0.952-  47 1.68  37 2.35  28 2.35  17 2.36
  37  0.598  0.538  0.825-  56 1.65  36 2.35  16 2.36  40 2.38
  38  0.349  0.463  0.564-  23 2.37  40 2.38  20 2.38  26 2.38
  39  0.345  0.228  0.943-  49 1.69  21 2.36  41 2.36  22 2.38
  40  0.600  0.464  0.692-  35 2.37  38 2.38  18 2.38  37 2.38
  41  0.595  0.229  0.815-  58 1.69  39 2.36  19 2.36  34 2.39
  42  0.599  0.658  0.744-  77 1.60  75 1.61  56 1.62  74 1.69
  43  0.356  0.592  0.520-  11 1.62  26 1.65
  44  0.111  0.590  0.212-  59 1.01   6 1.69
  45  0.334  0.178  0.541-  68 1.01  29 1.69
  46  0.084  0.177  0.216-  61 1.00  10 1.69
  47  0.362  0.589  0.047-  62 1.01  36 1.68
  48  0.119  0.598  0.749-  63 0.98  17 1.66
  49  0.334  0.177  0.041-  71 1.00  39 1.69
  50  0.084  0.178  0.715-  65 1.01  21 1.69
  51  0.848  0.595  0.523-  66 0.98   5 1.65
  52  0.614  0.590  0.212-  67 1.01  27 1.68
  53  0.834  0.178  0.542-  60 1.01   8 1.69
  54  0.584  0.177  0.216-  69 1.00  31 1.69
  55  0.862  0.590  0.044-  70 1.01  16 1.69
  56  0.593  0.594  0.744-  42 1.62  37 1.65
  57  0.834  0.177  0.041-  64 1.00  19 1.69
  58  0.584  0.178  0.715-  72 1.01  41 1.69
  59  0.011  0.593  0.152-  44 1.01
  60  0.933  0.175  0.602-  53 1.01
  61  0.183  0.173  0.156-  46 1.00
  62  0.262  0.594  0.106-  47 1.01
  63  0.020  0.622  0.739-  48 0.98
  64  0.933  0.173  0.101-  57 1.00
  65  0.183  0.175  0.655-  50 1.01
  66  0.940  0.621  0.518-  51 0.98
  67  0.513  0.593  0.152-  52 1.01
  68  0.433  0.175  0.602-  45 1.01
  69  0.683  0.173  0.156-  54 1.00
  70  0.762  0.594  0.105-  55 1.01
  71  0.433  0.173  0.101-  49 1.00
  72  0.683  0.175  0.655-  58 1.01
  73  0.451  0.724  0.643-  74 1.04
  74  0.458  0.683  0.639-  73 1.04  11 1.69  42 1.69
  75  0.800  0.674  0.720-  42 1.61
  76  0.378  0.680  0.393-  11 1.60
  77  0.560  0.680  0.879-  42 1.60
  78  0.129  0.668  0.542-  11 1.62
  79  0.444  0.792  0.651-  80 1.63
  80  0.576  0.785  0.534-  79 1.63
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6631000000
 B/A-ratio  =     1.4142135689
 C/A-ratio  =     3.3049549138
  
  Lattice vectors:
  
 A1 = (  -7.6631000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  10.8372600000)
 A3 = (   0.0000000000,  25.3262000000,   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 :    2103.2651

  direct lattice vectors                    reciprocal lattice vectors
     7.663100000  0.000000000  0.000000000     0.130495491  0.000000000  0.000000000
     0.000000000 25.326200000  0.000000000     0.000000000  0.039484802  0.000000000
     0.000000000  0.000000000 10.837260000     0.000000000  0.000000000  0.092274246

  length of vectors
     7.663100000 25.326200000 10.837260000     0.130495491  0.039484802  0.092274246

  position of ions in fractional coordinates (direct lattice)
     0.848349930  0.307070240  0.063248290
     0.848406270  0.385212210  0.444823690
     0.098241400  0.306969770  0.193197620
     0.098141390  0.383173210  0.318175670
     0.854805960  0.540829730  0.435862940
     0.102893440  0.537135530  0.307855370
     0.850702000  0.458449680  0.064765510
     0.844871350  0.229167860  0.442101340
     0.099273330  0.458198210  0.193010450
     0.094786630  0.228450160  0.314185590
     0.335615720  0.656185650  0.525525310
     0.848688070  0.307616380  0.564545410
     0.849421030  0.383584970  0.938966510
     0.098772180  0.307982350  0.693490050
     0.099213180  0.385992120  0.812200680
     0.851145010  0.537258070  0.949316830
     0.100980870  0.541210440  0.824000000
     0.849993520  0.463941320  0.562906490
     0.844901130  0.228414820  0.942595070
     0.098759830  0.464733660  0.693312670
     0.095005810  0.229258240  0.814909930
     0.348167490  0.306924440  0.063265940
     0.348614330  0.384936660  0.444214450
     0.598250080  0.307017470  0.193108180
     0.598893460  0.383354610  0.317777450
     0.354366000  0.538803200  0.432838300
     0.606207170  0.537539630  0.308008560
     0.349774430  0.457893530  0.066862640
     0.344869790  0.229082970  0.442008750
     0.601517160  0.458502370  0.192546330
     0.594842350  0.228484820  0.314152100
     0.348540760  0.307498340  0.564296190
     0.348856140  0.383459590  0.939327270
     0.598506620  0.307644950  0.693304700
     0.599133250  0.385375590  0.812621450
     0.349422220  0.536396000  0.951531200
     0.598458350  0.538471860  0.825453340
     0.348800940  0.463223560  0.563616750
     0.344857860  0.228336300  0.942716020
     0.599652540  0.463533480  0.692427310
     0.594802800  0.229111880  0.814930010
     0.599410730  0.657636420  0.743698680
     0.356125890  0.592388480  0.519940650
     0.111082680  0.589651990  0.212472830
     0.334032360  0.177838200  0.541337550
     0.083818420  0.176766740  0.216046450
     0.362055880  0.588736180  0.046817000
     0.119342900  0.597926760  0.749023640
     0.333925710  0.176735390  0.041052730
     0.084096240  0.178296780  0.714761550
     0.848086510  0.594548490  0.522611830
     0.613953240  0.589646930  0.211728950
     0.833918210  0.177961110  0.541543170
     0.583988730  0.176789680  0.216029180
     0.861623460  0.589807610  0.044393040
     0.592969330  0.593555310  0.744363680
     0.833981910  0.176814680  0.040966290
     0.583977110  0.178127290  0.714883850
     0.011457560  0.593341950  0.152055080
     0.933161230  0.174700500  0.601729940
     0.182755530  0.173304550  0.155825780
     0.262001520  0.593552800  0.106298680
     0.020228400  0.621784590  0.739001370
     0.932879300  0.173386380  0.101248180
     0.183414150  0.174861520  0.654682050
     0.940381740  0.621449860  0.518067210
     0.512850470  0.593467450  0.152487710
     0.433241220  0.174521470  0.601512890
     0.682893560  0.173381410  0.155764200
     0.761654480  0.593803840  0.104605870
     0.432855500  0.173344090  0.101312710
     0.683290380  0.174822110  0.654756310
     0.450900040  0.723650770  0.642556630
     0.458384430  0.682594530  0.638955550
     0.800154660  0.673666240  0.719613330
     0.378254520  0.680382500  0.392890050
     0.560245990  0.679742080  0.879010380
     0.128922960  0.668096450  0.541617670
     0.444230800  0.792263770  0.650809820
     0.575993080  0.784661550  0.533776510

  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
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80

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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    1    2

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.065247746  0.000000000  0.000000000     0.500000000  0.000000000  0.000000000
     0.000000000  0.039484802  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.046137123     0.000000000  0.000000000  0.500000000

  Length of vectors
     0.065247746  0.039484802  0.046137123

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.065248  0.000000  0.000000      1.000000
  0.000000  0.000000  0.046137      1.000000
  0.065248  0.000000  0.046137      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    204
   number of dos      NEDOS =    301   number of ions     NIONS =     80
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 272160
   max r-space proj   IRMAX =   2477   max aug-charges    IRDMAX=   4525
   dimension x,y,z NGX =    40 NGY =  126 NGZ =   54
   dimension x,y,z NGXF=    80 NGYF=  252 NGZF=  108
   support grid    NGXF=    80 NGYF=  252 NGZF=  108
   ions per type =              42  16  15   1   6
   NGX,Y,Z   is equivalent  to a cutoff of   8.68,  8.27,  8.28 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  17.36, 16.54, 16.57 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.  12.50 41.30 17.67*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  627.1 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=  -0.134E-26a.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 =  28.09 16.00  1.00 14.00 19.00
  Ionic Valenz
   ZVAL   =   4.00  6.00  1.00  5.00  7.00
  Atomic Wigner-Seitz radii
   RWIGS  =   1.11  0.73  0.32  0.75  0.72
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     326.0000    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 =  0.12E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      26.29       177.42
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.879392  1.661811 10.521806  0.773331
  Thomas-Fermi vector in A             =   1.999610
 
 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           41
 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 :     2103.27
      direct lattice vectors                 reciprocal lattice vectors
     7.663100000  0.000000000  0.000000000     0.130495491  0.000000000  0.000000000
     0.000000000 25.326200000  0.000000000     0.000000000  0.039484802  0.000000000
     0.000000000  0.000000000 10.837260000     0.000000000  0.000000000  0.092274246

  length of vectors
     7.663100000 25.326200000 10.837260000     0.130495491  0.039484802  0.092274246


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.06524775  0.00000000  0.00000000       0.250
   0.00000000  0.00000000  0.04613712       0.250
   0.06524775  0.00000000  0.04613712       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.00000000  0.50000000       0.250
   0.50000000  0.00000000  0.50000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.84834993  0.30707024  0.06324829
   0.84840627  0.38521221  0.44482369
   0.09824140  0.30696977  0.19319762
   0.09814139  0.38317321  0.31817567
   0.85480596  0.54082973  0.43586294
   0.10289344  0.53713553  0.30785537
   0.85070200  0.45844968  0.06476551
   0.84487135  0.22916786  0.44210134
   0.09927333  0.45819821  0.19301045
   0.09478663  0.22845016  0.31418559
   0.33561572  0.65618565  0.52552531
   0.84868807  0.30761638  0.56454541
   0.84942103  0.38358497  0.93896651
   0.09877218  0.30798235  0.69349005
   0.09921318  0.38599212  0.81220068
   0.85114501  0.53725807  0.94931683
   0.10098087  0.54121044  0.82400000
   0.84999352  0.46394132  0.56290649
   0.84490113  0.22841482  0.94259507
   0.09875983  0.46473366  0.69331267
   0.09500581  0.22925824  0.81490993
   0.34816749  0.30692444  0.06326594
   0.34861433  0.38493666  0.44421445
   0.59825008  0.30701747  0.19310818
   0.59889346  0.38335461  0.31777745
   0.35436600  0.53880320  0.43283830
   0.60620717  0.53753963  0.30800856
   0.34977443  0.45789353  0.06686264
   0.34486979  0.22908297  0.44200875
   0.60151716  0.45850237  0.19254633
   0.59484235  0.22848482  0.31415210
   0.34854076  0.30749834  0.56429619
   0.34885614  0.38345959  0.93932727
   0.59850662  0.30764495  0.69330470
   0.59913325  0.38537559  0.81262145
   0.34942222  0.53639600  0.95153120
   0.59845835  0.53847186  0.82545334
   0.34880094  0.46322356  0.56361675
   0.34485786  0.22833630  0.94271602
   0.59965254  0.46353348  0.69242731
   0.59480280  0.22911188  0.81493001
   0.59941073  0.65763642  0.74369868
   0.35612589  0.59238848  0.51994065
   0.11108268  0.58965199  0.21247283
   0.33403236  0.17783820  0.54133755
   0.08381842  0.17676674  0.21604645
   0.36205588  0.58873618  0.04681700
   0.11934290  0.59792676  0.74902364
   0.33392571  0.17673539  0.04105273
   0.08409624  0.17829678  0.71476155
   0.84808651  0.59454849  0.52261183
   0.61395324  0.58964693  0.21172895
   0.83391821  0.17796111  0.54154317
   0.58398873  0.17678968  0.21602918
   0.86162346  0.58980761  0.04439304
   0.59296933  0.59355531  0.74436368
   0.83398191  0.17681468  0.04096629
   0.58397711  0.17812729  0.71488385
   0.01145756  0.59334195  0.15205508
   0.93316123  0.17470050  0.60172994
   0.18275553  0.17330455  0.15582578
   0.26200152  0.59355280  0.10629868
   0.02022840  0.62178459  0.73900137
   0.93287930  0.17338638  0.10124818
   0.18341415  0.17486152  0.65468205
   0.94038174  0.62144986  0.51806721
   0.51285047  0.59346745  0.15248771
   0.43324122  0.17452147  0.60151289
   0.68289356  0.17338141  0.15576420
   0.76165448  0.59380384  0.10460587
   0.43285550  0.17334409  0.10131271
   0.68329038  0.17482211  0.65475631
   0.45090004  0.72365077  0.64255663
   0.45838443  0.68259453  0.63895555
   0.80015466  0.67366624  0.71961333
   0.37825452  0.68038250  0.39289005
   0.56024599  0.67974208  0.87901038
   0.12892296  0.66809645  0.54161767
   0.44423080  0.79226377  0.65080982
   0.57599308  0.78466155  0.53377651
 
 position of ions in cartesian coordinates  (Angst):
   6.50099035  7.77692231  0.68543816
   6.50142209  9.75596147  4.82066998
   0.75283367  7.77437779  2.09373284
   0.75206729  9.70432135  3.44815246
   6.55046355 13.69716191  4.72356001
   0.78848272 13.60360186  3.33630869
   6.51901450 11.61078829  0.70188067
   6.47433364  5.80395106  4.79116717
   0.76074146 11.60441951  2.09170443
   0.72635942  5.78577444  3.40491093
   2.57185682 16.61868901  5.69525442
   6.50358155  7.79075396  6.11812539
   6.50919829  9.71474967 10.17582420
   0.75690109  7.80002259  7.51553198
   0.76028052  9.77571363  8.80202994
   6.52240933 13.60670533 10.28799331
   0.77382650 13.70680385  8.92990224
   6.51358534 11.74987066  6.10036399
   6.47456185  5.78487941 10.21514785
   0.75680645 11.76993762  7.51360967
   0.72803902  5.80624004  8.83139079
   2.66804229  7.77322975  0.68562944
   2.67146647  9.74898284  4.81406749
   4.58445019  7.77558585  2.09276355
   4.58938047  9.70891552  3.44383685
   2.71554209 13.64583760  4.69078120
   4.64542616 13.61383618  3.33796885
   2.68035643 11.59670312  0.72460781
   2.64277169  5.80180111  4.79016375
   4.60948615 11.61212272  2.08667464
   4.55833641  5.78665225  3.40454799
   2.67090270  7.78776446  6.11542453
   2.67331949  9.71157427 10.17973385
   4.58641608  7.79147753  7.51352329
   4.59121801  9.76009927  8.80658994
   2.67765741 13.58487238 10.31199101
   4.58604618 13.63744602  8.94565246
   2.67289648 11.73169253  6.10806126
   2.64268027  5.78289080 10.21645861
   4.59519738 11.73954162  7.50401479
   4.55803334  5.80253330  8.83160840
   4.59334437 16.65543150  8.05965596
   2.72902831 15.00294912  5.63473201
   0.85123769 14.93364423  2.30262330
   2.55972338  4.50396582  5.86661578
   0.64230893  4.47682981  2.34135155
   2.77447041 14.91045024  0.50736800
   0.91453658 15.14321271  8.11736393
   2.55890611  4.47603583  0.44489911
   0.64443790  4.51557991  7.74605676
   6.49897173 15.05765397  5.66368028
   4.70478507 14.93351608  2.29456168
   6.39039864  4.50707866  5.86884413
   4.47516404  4.47741079  2.34116439
   6.60270674 14.93758549  0.48109892
   4.54398327 15.03250049  8.06686273
   6.39088677  4.47804395  0.44396234
   4.47507499  4.51128737  7.74738215
   0.08780043 15.02709689  1.64786044
   7.15090782  4.42449980  6.52110381
   1.40047390  4.38914569  1.68872449
   2.00774385 15.03243692  1.15198643
   0.15501225 15.74744088  8.00874999
   7.14874736  4.39121814  1.09725285
   1.40552097  4.42857783  7.09495959
   7.20623931 15.73896344  5.61442905
   3.93002444 15.03027533  1.65254896
   3.31997079  4.41996565  6.51875158
   5.23308164  4.39109227  1.68805713
   5.83663445 15.03879481  1.13364101
   3.31701498  4.39014709  1.09795218
   5.23612251  4.42757972  7.09576437
   3.45529210 18.32732413  6.96355326
   3.51264573 17.28752559  6.92452742
   6.13166518 17.06140593  7.79863676
   2.89860221 17.23150327  4.25785162
   4.29322105 17.21528387  9.52606403
   0.98794953 16.92034431  5.86965151
   3.40418504 20.06503069  7.05299523
   4.41389257 19.87249535  5.78467482
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   38281
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   38132
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:   38176
 k-point  4 :   0.5000 0.0000 0.5000  plane waves:   38184

 maximum and minimum number of plane-waves per node :     38281    38132

 maximum number of plane-waves:     38281
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   41   IZMAX=   17
   IXMIN=  -12   IYMIN=  -41   IZMIN=  -18

 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    50 to avoid them
 WARNING: aliasing errors must be expected set NGY to   168 to avoid them
 WARNING: aliasing errors must be expected set NGZ to    72 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   810213. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       9198. kBytes
   fftplans  :      75476. kBytes
   grid      :     187729. kBytes
   one-center:        245. kBytes
   wavefun   :     507565. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 83   NGZ = 35
  (NGX  = 80   NGY  =252   NGZ  =108)
  gives a total of  72625 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     326.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         2347
 Maximum index for augmentation-charges         4211 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.138
 Maximum number of real-space cells 4x 2x 3
 Maximum number of reciprocal cells 2x 5x 2



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



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2096752E+04  (-0.1159973E+05)
 number of electron     326.0000000 magnetization 
 augmentation part      326.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36229.54844306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       333.79193018
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.02355592
  eigenvalues    EBANDS =      -530.39153795
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      2096.75179746 eV

  energy without entropy =     2096.72824155  energy(sigma->0) =     2096.74394549


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




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



 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.2236142E+04  (-0.2149256E+04)
 number of electron     326.0000000 magnetization 
 augmentation part      326.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36229.54844306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       333.79193018
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.00346391
  eigenvalues    EBANDS =     -2766.51311313
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -139.38986973 eV

  energy without entropy =     -139.39333363  energy(sigma->0) =     -139.39102436


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




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



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.3223251E+03  (-0.3186881E+03)
 number of electron     326.0000000 magnetization 
 augmentation part      326.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36229.54844306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       333.79193018
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.02506263
  eigenvalues    EBANDS =     -3088.85984433
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -461.71500220 eV

  energy without entropy =     -461.74006483  energy(sigma->0) =     -461.72335641


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




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



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.1371636E+02  (-0.1341565E+02)
 number of electron     326.0000000 magnetization 
 augmentation part      326.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36229.54844306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       333.79193018
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =        -0.01448486
  eigenvalues    EBANDS =     -3102.53665610
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.43136147 eV

  energy without entropy =     -475.41687660  energy(sigma->0) =     -475.42653318


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




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



 eigenvalue-minimisations  :  2116
 total energy-change (2. order) :-0.5493638E+00  (-0.5490215E+00)
 number of electron     325.9999601 magnetization 
 augmentation part       12.3581359 magnetization 

 Broyden mixing:
  rms(total) = 0.43448E+01    rms(broyden)= 0.43417E+01
  rms(prec ) = 0.45514E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36229.54844306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       333.79193018
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =        -0.01927283
  eigenvalues    EBANDS =     -3103.08123196
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.98072529 eV

  energy without entropy =     -475.96145246  energy(sigma->0) =     -475.97430101


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




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



 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.1840591E+02  (-0.1994847E+02)
 number of electron     325.9999689 magnetization 
 augmentation part        7.8815553 magnetization 

 Broyden mixing:
  rms(total) = 0.41205E+01    rms(broyden)= 0.41186E+01
  rms(prec ) = 0.45196E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5385
  0.5385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36615.72414144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       364.15911556
  PAW double counting   =     19965.80645582   -19297.45139110
  entropy T*S    EENTRO =         0.02314696
  eigenvalues    EBANDS =     -2719.05880988
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -457.57481037 eV

  energy without entropy =     -457.59795733  energy(sigma->0) =     -457.58252602


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




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



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5683756E+01  (-0.4198155E+01)
 number of electron     325.9999639 magnetization 
 augmentation part        9.5967421 magnetization 

 Broyden mixing:
  rms(total) = 0.21877E+01    rms(broyden)= 0.21851E+01
  rms(prec ) = 0.23279E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7632
  1.1621  0.3642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36655.22209186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.55584990
  PAW double counting   =     23588.02644103   -22917.62772084
  entropy T*S    EENTRO =        -0.02060587
  eigenvalues    EBANDS =     -2674.27374079
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -451.89105472 eV

  energy without entropy =     -451.87044885  energy(sigma->0) =     -451.88418610


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




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



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.6505353E+01  (-0.9845632E+00)
 number of electron     325.9999656 magnetization 
 augmentation part        9.1438845 magnetization 

 Broyden mixing:
  rms(total) = 0.11041E+01    rms(broyden)= 0.10966E+01
  rms(prec ) = 0.11271E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8881
  1.3973  0.9032  0.3638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36699.26045262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       367.38963152
  PAW double counting   =     29106.97711179   -28437.50498704
  entropy T*S    EENTRO =        -0.02023229
  eigenvalues    EBANDS =     -2627.63758683
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.38570176 eV

  energy without entropy =     -445.36546948  energy(sigma->0) =     -445.37895767


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




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



 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.6598632E+00  (-0.4490270E+00)
 number of electron     325.9999664 magnetization 
 augmentation part        9.1606280 magnetization 

 Broyden mixing:
  rms(total) = 0.66704E+00    rms(broyden)= 0.66478E+00
  rms(prec ) = 0.68456E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9353
  1.7181  0.3684  0.8274  0.8274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36725.94086351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       370.39149269
  PAW double counting   =     32326.04708134   -31656.78239781
  entropy T*S    EENTRO =        -0.01848081
  eigenvalues    EBANDS =     -2603.09348421
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.72583859 eV

  energy without entropy =     -444.70735778  energy(sigma->0) =     -444.71967832


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




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



 eigenvalue-minimisations  :  2128
 total energy-change (2. order) : 0.3086717E+00  (-0.8298145E-01)
 number of electron     325.9999661 magnetization 
 augmentation part        9.1431990 magnetization 

 Broyden mixing:
  rms(total) = 0.31742E+00    rms(broyden)= 0.31622E+00
  rms(prec ) = 0.32603E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0839
  2.2568  1.1000  1.1000  0.3663  0.5968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36744.88901476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       372.42145163
  PAW double counting   =     33992.72444523   -33323.50193629
  entropy T*S    EENTRO =        -0.01999203
  eigenvalues    EBANDS =     -2585.82293433
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.41716684 eV

  energy without entropy =     -444.39717481  energy(sigma->0) =     -444.41050283


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




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



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.2933318E-01  (-0.3039644E-01)
 number of electron     325.9999660 magnetization 
 augmentation part        9.1692043 magnetization 

 Broyden mixing:
  rms(total) = 0.10055E+00    rms(broyden)= 0.99807E-01
  rms(prec ) = 0.11278E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0789
  2.2716  1.3476  0.3662  0.9286  0.9286  0.6310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36761.41723036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.08311498
  PAW double counting   =     35146.50384477   -34477.13733637
  entropy T*S    EENTRO =        -0.02652115
  eigenvalues    EBANDS =     -2571.06451924
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.38783366 eV

  energy without entropy =     -444.36131251  energy(sigma->0) =     -444.37899328


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




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



 eigenvalue-minimisations  :  2024
 total energy-change (2. order) :-0.5660519E-02  (-0.1457410E-01)
 number of electron     325.9999664 magnetization 
 augmentation part        9.0737776 magnetization 

 Broyden mixing:
  rms(total) = 0.16679E+00    rms(broyden)= 0.16567E+00
  rms(prec ) = 0.17802E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0995
  2.2304  2.0755  0.3655  0.8272  0.8272  0.7335  0.6370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36760.47381398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.22099033
  PAW double counting   =     35125.31529053   -34455.87283950
  entropy T*S    EENTRO =        -0.02540210
  eigenvalues    EBANDS =     -2572.22853317
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.39349418 eV

  energy without entropy =     -444.36809208  energy(sigma->0) =     -444.38502681


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




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



 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.7811860E-02  (-0.2195561E-01)
 number of electron     325.9999660 magnetization 
 augmentation part        9.1811846 magnetization 

 Broyden mixing:
  rms(total) = 0.95061E-01    rms(broyden)= 0.93145E-01
  rms(prec ) = 0.10504E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1145
  2.3327  2.3327  0.9741  0.9741  0.8736  0.6420  0.3641  0.4228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36761.38593781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.21845031
  PAW double counting   =     34997.85866588   -34328.29690097
  entropy T*S    EENTRO =        -0.02726964
  eigenvalues    EBANDS =     -2571.42350380
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.38568232 eV

  energy without entropy =     -444.35841268  energy(sigma->0) =     -444.37659244


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




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



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.2084024E-02  (-0.1017865E-02)
 number of electron     325.9999661 magnetization 
 augmentation part        9.1598251 magnetization 

 Broyden mixing:
  rms(total) = 0.23679E-01    rms(broyden)= 0.23202E-01
  rms(prec ) = 0.27400E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1159
  2.3786  2.2314  1.3552  0.9195  0.9195  0.7899  0.6547  0.3643  0.4301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36761.15216222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.26521780
  PAW double counting   =     34924.34909302   -34254.76869045
  entropy T*S    EENTRO =        -0.01883955
  eigenvalues    EBANDS =     -2571.72903061
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.38359830 eV

  energy without entropy =     -444.36475875  energy(sigma->0) =     -444.37731845


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




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



 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.3833087E-02  (-0.2412579E-03)
 number of electron     325.9999662 magnetization 
 augmentation part        9.1517126 magnetization 

 Broyden mixing:
  rms(total) = 0.11936E-01    rms(broyden)= 0.11778E-01
  rms(prec ) = 0.15212E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1372
  2.5952  2.0420  1.5500  0.9871  0.9871  1.0357  0.6896  0.6896  0.3643  0.4317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36762.47868043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.35950014
  PAW double counting   =     34950.60432704   -34281.04282369
  entropy T*S    EENTRO =        -0.01910326
  eigenvalues    EBANDS =     -2570.48146489
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.38743138 eV

  energy without entropy =     -444.36832812  energy(sigma->0) =     -444.38106363


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




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



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2732962E-02  (-0.1382501E-03)
 number of electron     325.9999662 magnetization 
 augmentation part        9.1442579 magnetization 

 Broyden mixing:
  rms(total) = 0.68405E-02    rms(broyden)= 0.66655E-02
  rms(prec ) = 0.90574E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1964
  2.7828  2.2996  2.0461  0.8875  0.8875  0.9817  0.9817  0.8417  0.6572  0.3643
  0.4302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36763.23008200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.40169307
  PAW double counting   =     34953.35718703   -34283.79316638
  entropy T*S    EENTRO =        -0.01943969
  eigenvalues    EBANDS =     -2569.77717008
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.39016435 eV

  energy without entropy =     -444.37072465  energy(sigma->0) =     -444.38368445


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




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



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.2537477E-02  (-0.4745354E-04)
 number of electron     325.9999662 magnetization 
 augmentation part        9.1432694 magnetization 

 Broyden mixing:
  rms(total) = 0.54860E-02    rms(broyden)= 0.54539E-02
  rms(prec ) = 0.69400E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2457
  3.1177  2.4403  2.0967  1.0192  1.0192  1.0399  1.0016  1.0016  0.7516  0.6653
  0.3643  0.4314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36763.68121880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.41224525
  PAW double counting   =     34933.08017244   -34263.51737064
  entropy T*S    EENTRO =        -0.01959816
  eigenvalues    EBANDS =     -2569.33774561
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.39270182 eV

  energy without entropy =     -444.37310366  energy(sigma->0) =     -444.38616910


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




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



 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.2025468E-02  (-0.4737961E-04)
 number of electron     325.9999662 magnetization 
 augmentation part        9.1440400 magnetization 

 Broyden mixing:
  rms(total) = 0.63415E-02    rms(broyden)= 0.63227E-02
  rms(prec ) = 0.71485E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2511
  3.4716  2.4759  2.1585  1.1796  1.1796  0.9813  0.9813  0.8057  0.8057  0.7681
  0.6620  0.3643  0.4307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36763.88801102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.40861663
  PAW double counting   =     34922.71396008   -34253.14969571
  entropy T*S    EENTRO =        -0.01977690
  eigenvalues    EBANDS =     -2569.13063408
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.39472729 eV

  energy without entropy =     -444.37495039  energy(sigma->0) =     -444.38813499


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




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



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1576708E-02  (-0.2425060E-04)
 number of electron     325.9999662 magnetization 
 augmentation part        9.1465075 magnetization 

 Broyden mixing:
  rms(total) = 0.32875E-02    rms(broyden)= 0.32809E-02
  rms(prec ) = 0.37382E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3193
  3.7653  2.4819  2.4819  1.2893  1.2893  1.0584  1.0584  0.9380  0.9380  0.9278
  0.7847  0.6619  0.3643  0.4311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36764.13154910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.40818319
  PAW double counting   =     34920.34109216   -34250.77507890
  entropy T*S    EENTRO =        -0.01962517
  eigenvalues    EBANDS =     -2568.89013989
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.39630400 eV

  energy without entropy =     -444.37667883  energy(sigma->0) =     -444.38976228


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




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



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1042484E-02  (-0.1264131E-04)
 number of electron     325.9999662 magnetization 
 augmentation part        9.1475826 magnetization 

 Broyden mixing:
  rms(total) = 0.16859E-02    rms(broyden)= 0.16674E-02
  rms(prec ) = 0.19782E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4540
  5.4099  2.7387  2.5856  1.6040  1.2397  1.2397  0.9825  0.9825  0.9951  0.9117
  0.9117  0.7497  0.6642  0.3643  0.4310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36764.35216454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.40879531
  PAW double counting   =     34927.30179009   -34257.73388007
  entropy T*S    EENTRO =        -0.01950253
  eigenvalues    EBANDS =     -2568.67319845
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.39734648 eV

  energy without entropy =     -444.37784395  energy(sigma->0) =     -444.39084564


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




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



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.5353002E-03  (-0.7289712E-05)
 number of electron     325.9999662 magnetization 
 augmentation part        9.1475936 magnetization 

 Broyden mixing:
  rms(total) = 0.25665E-02    rms(broyden)= 0.25600E-02
  rms(prec ) = 0.28161E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4433
  5.6313  2.8025  2.5413  1.8201  1.0499  1.0499  1.1640  1.1640  0.9938  0.9938
  0.3643  0.9650  0.4310  0.6613  0.7307  0.7307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36764.55457841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.41211000
  PAW double counting   =     34933.18662622   -34263.62016287
  entropy T*S    EENTRO =        -0.01944383
  eigenvalues    EBANDS =     -2568.47324660
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.39788178 eV

  energy without entropy =     -444.37843795  energy(sigma->0) =     -444.39140051


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




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



 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1028338E-03  (-0.1044537E-05)
 number of electron     325.9999662 magnetization 
 augmentation part        9.1471153 magnetization 

 Broyden mixing:
  rms(total) = 0.15228E-02    rms(broyden)= 0.15213E-02
  rms(prec ) = 0.16749E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4720
  5.9384  2.8876  2.3940  2.0083  1.3172  1.3172  1.0096  1.0096  1.0442  1.0442
  0.9913  0.9260  0.9260  0.3643  0.7520  0.6636  0.4310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36764.54903106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.41034304
  PAW double counting   =     34932.55196432   -34262.98542984
  entropy T*S    EENTRO =        -0.01949265
  eigenvalues    EBANDS =     -2568.47715213
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.39798462 eV

  energy without entropy =     -444.37849197  energy(sigma->0) =     -444.39148707


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




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



 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.1032824E-03  (-0.1681791E-05)
 number of electron     325.9999662 magnetization 
 augmentation part        9.1469274 magnetization 

 Broyden mixing:
  rms(total) = 0.76704E-03    rms(broyden)= 0.76096E-03
  rms(prec ) = 0.83526E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4762
  6.1988  2.9800  2.2532  2.2532  1.3296  1.3296  1.2090  1.2090  0.3643  1.0087
  1.0087  0.4310  0.9528  0.9528  0.9326  0.6635  0.7671  0.7287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36764.55139267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.40860572
  PAW double counting   =     34931.34470717   -34261.77837670
  entropy T*S    EENTRO =        -0.01953754
  eigenvalues    EBANDS =     -2568.47290758
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.39808790 eV

  energy without entropy =     -444.37855036  energy(sigma->0) =     -444.39157539


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




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



 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.5444116E-04  (-0.3243690E-06)
 number of electron     325.9999662 magnetization 
 augmentation part        9.1468490 magnetization 

 Broyden mixing:
  rms(total) = 0.41990E-03    rms(broyden)= 0.41724E-03
  rms(prec ) = 0.46672E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5332
  6.8708  3.1989  2.4914  2.4914  1.2236  1.2236  1.4049  1.2261  1.2261  0.9813
  0.9813  0.3643  0.4310  0.8996  0.8996  0.9649  0.6633  0.7640  0.8250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36764.57346370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.40870927
  PAW double counting   =     34931.25217391   -34261.68575375
  entropy T*S    EENTRO =        -0.01955110
  eigenvalues    EBANDS =     -2568.45107068
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.39814234 eV

  energy without entropy =     -444.37859124  energy(sigma->0) =     -444.39162531


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




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



 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.5142462E-04  (-0.5781495E-06)
 number of electron     325.9999662 magnetization 
 augmentation part        9.1466252 magnetization 

 Broyden mixing:
  rms(total) = 0.31509E-03    rms(broyden)= 0.31161E-03
  rms(prec ) = 0.34757E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5460
  7.1258  3.3350  2.4637  2.4637  1.6677  1.2104  1.2104  1.2830  1.2830  0.3643
  1.0055  1.0055  0.4310  0.9790  0.9790  0.9789  0.8618  0.8618  0.6636  0.7473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36764.61179927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.40985881
  PAW double counting   =     34932.11582416   -34262.54943049
  entropy T*S    EENTRO =        -0.01956896
  eigenvalues    EBANDS =     -2568.41389171
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.39819376 eV

  energy without entropy =     -444.37862480  energy(sigma->0) =     -444.39167078


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




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



 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1584429E-04  (-0.1185944E-06)
 number of electron     325.9999662 magnetization 
 augmentation part        9.1466398 magnetization 

 Broyden mixing:
  rms(total) = 0.17696E-03    rms(broyden)= 0.17685E-03
  rms(prec ) = 0.19851E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5638
  7.2411  3.4202  2.7512  2.3048  1.8465  1.2992  1.2992  1.4630  1.4630  0.3643
  0.9914  0.9914  0.4310  1.0490  0.9757  0.9757  0.8964  0.8964  0.6635  0.7587
  0.7587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36764.62021731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.40999623
  PAW double counting   =     34932.12289694   -34262.55666659
  entropy T*S    EENTRO =        -0.01956255
  eigenvalues    EBANDS =     -2568.40547004
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.39820961 eV

  energy without entropy =     -444.37864706  energy(sigma->0) =     -444.39168876


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




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



 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1554603E-04  (-0.2001576E-06)
 number of electron     325.9999662 magnetization 
 augmentation part        9.1466468 magnetization 

 Broyden mixing:
  rms(total) = 0.27891E-03    rms(broyden)= 0.27870E-03
  rms(prec ) = 0.29412E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5546
  7.3744  3.5918  2.7632  2.2853  1.6565  1.6565  1.1041  1.1041  1.3448  1.3448
  0.3643  1.0082  1.0082  0.4310  1.0635  1.0635  0.9496  0.9496  0.6635  0.7531
  0.8604  0.8604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36764.63008604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.41024982
  PAW double counting   =     34932.04200805   -34262.47583741
  entropy T*S    EENTRO =        -0.01955820
  eigenvalues    EBANDS =     -2568.39581508
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.39822515 eV

  energy without entropy =     -444.37866695  energy(sigma->0) =     -444.39170575


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




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



 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4914200E-05  (-0.7913905E-07)
 number of electron     325.9999662 magnetization 
 augmentation part        9.1466468 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22046.78893950
  -Hartree energ DENC   =    -36764.63539976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.41027817
  PAW double counting   =     34932.06748433   -34262.50115539
  entropy T*S    EENTRO =        -0.01955590
  eigenvalues    EBANDS =     -2568.39069521
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.39823007 eV

  energy without entropy =     -444.37867417  energy(sigma->0) =     -444.39171143


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.7167
  (the norm of the test charge is              1.0000)
       1 -89.5819       2 -89.6244       3 -89.5800       4 -89.5937       5 -89.7135
       6 -89.7353       7 -89.4572       8 -89.9278       9 -89.4565      10 -89.9200
      11 -90.5531      12 -89.5565      13 -89.5988      14 -89.5636      15 -89.6389
      16 -89.7183      17 -89.7216      18 -89.5640      19 -89.9199      20 -89.5752
      21 -89.9293      22 -89.5780      23 -89.6333      24 -89.5806      25 -89.5945
      26 -89.8600      27 -89.7052      28 -89.4316      29 -89.9280      30 -89.4496
      31 -89.9202      32 -89.5602      33 -89.5971      34 -89.5601      35 -89.6377
      36 -89.6660      37 -89.8407      38 -89.5895      39 -89.9173      40 -89.5976
      41 -89.9259      42 -90.4934      43 -76.5722      44 -76.5846      45 -76.7209
      46 -76.7263      47 -76.5092      48 -76.3414      49 -76.7249      50 -76.7240
      51 -76.2893      52 -76.5276      53 -76.7196      54 -76.7255      55 -76.5654
      56 -76.5391      57 -76.7266      58 -76.7190      59 -39.7950      60 -40.0315
      61 -40.0626      62 -39.7409      63 -40.2625      64 -40.0608      65 -40.0322
      66 -40.1124      67 -39.7086      68 -40.0354      69 -40.0619      70 -39.7346
      71 -40.0607      72 -40.0288      73 -38.5811      74 -68.3991      75 -80.8345
      76 -80.5679      77 -80.5908      78 -81.0509      79 -79.9620      80 -79.6859
 
 
 
 E-fermi :  -0.5497     XC(G=0):  -5.5574     alpha+bet : -5.7814


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3104      2.00000
      2     -25.1622      2.00000
      3     -24.6319      2.00000
      4     -24.5938      2.00000
      5     -24.1079      2.00000
      6     -21.4617      2.00000
      7     -21.4183      2.00000
      8     -21.3520      2.00000
      9     -20.9305      2.00000
     10     -20.9299      2.00000
     11     -20.9269      2.00000
     12     -20.9244      2.00000
     13     -20.9199      2.00000
     14     -20.7783      2.00000
     15     -20.7564      2.00000
     16     -20.7177      2.00000
     17     -20.6267      2.00000
     18     -20.5977      2.00000
     19     -20.5438      2.00000
     20     -20.4905      2.00000
     21     -20.4293      2.00000
     22     -20.2088      2.00000
     23     -16.4522      2.00000
     24     -12.1114      2.00000
     25     -11.4401      2.00000
     26     -11.1217      2.00000
     27     -11.0359      2.00000
     28     -10.7347      2.00000
     29     -10.7183      2.00000
     30     -10.4849      2.00000
     31     -10.4212      2.00000
     32     -10.2285      2.00000
     33     -10.1897      2.00000
     34     -10.0870      2.00000
     35     -10.0707      2.00000
     36      -9.9804      2.00000
     37      -9.9775      2.00000
     38      -9.8361      2.00000
     39      -9.8083      2.00000
     40      -9.7892      2.00000
     41      -9.5101      2.00000
     42      -9.4705      2.00000
     43      -9.3918      2.00000
     44      -9.3791      2.00000
     45      -9.2418      2.00000
     46      -9.1397      2.00000
     47      -9.0700      2.00000
     48      -8.9061      2.00000
     49      -8.8323      2.00000
     50      -8.6921      2.00000
     51      -8.6200      2.00000
     52      -8.4892      2.00000
     53      -8.4380      2.00000
     54      -8.2449      2.00000
     55      -8.1443      2.00000
     56      -8.0360      2.00000
     57      -7.9150      2.00000
     58      -7.7651      2.00000
     59      -7.5866      2.00000
     60      -7.5539      2.00000
     61      -7.4617      2.00000
     62      -7.4350      2.00000
     63      -7.3736      2.00000
     64      -7.3519      2.00000
     65      -7.1047      2.00000
     66      -7.0371      2.00000
     67      -6.9721      2.00000
     68      -6.8811      2.00000
     69      -6.8757      2.00000
     70      -6.7857      2.00000
     71      -6.7222      2.00000
     72      -6.6662      2.00000
     73      -6.5859      2.00000
     74      -6.5776      2.00000
     75      -6.5231      2.00000
     76      -6.5052      2.00000
     77      -6.4422      2.00000
     78      -6.3288      2.00000
     79      -6.1695      2.00000
     80      -6.0986      2.00000
     81      -6.0336      2.00000
     82      -5.9285      2.00000
     83      -5.8137      2.00000
     84      -5.7421      2.00000
     85      -5.6161      2.00000
     86      -5.5660      2.00000
     87      -5.5129      2.00000
     88      -5.4891      2.00000
     89      -5.4494      2.00000
     90      -5.4296      2.00000
     91      -5.3197      2.00000
     92      -5.2301      2.00000
     93      -5.2074      2.00000
     94      -5.1440      2.00000
     95      -5.0432      2.00000
     96      -4.9328      2.00000
     97      -4.8927      2.00000
     98      -4.8196      2.00000
     99      -4.7536      2.00000
    100      -4.7484      2.00000
    101      -4.7417      2.00000
    102      -4.7301      2.00000
    103      -4.5795      2.00000
    104      -4.5601      2.00000
    105      -4.4995      2.00000
    106      -4.4614      2.00000
    107      -4.4421      2.00000
    108      -4.4163      2.00000
    109      -4.4030      2.00000
    110      -4.3786      2.00000
    111      -4.3381      2.00000
    112      -4.2990      2.00000
    113      -4.2621      2.00000
    114      -4.2490      2.00000
    115      -4.2060      2.00000
    116      -4.1776      2.00000
    117      -4.1461      2.00000
    118      -4.1052      2.00000
    119      -4.0938      2.00000
    120      -3.9689      2.00000
    121      -3.9254      2.00000
    122      -3.9148      2.00000
    123      -3.8469      2.00000
    124      -3.8428      2.00000
    125      -3.7640      2.00000
    126      -3.5368      2.00000
    127      -3.4864      2.00000
    128      -3.4681      2.00000
    129      -3.4591      2.00000
    130      -3.3792      2.00000
    131      -3.3070      2.00000
    132      -3.2647      2.00000
    133      -3.2369      2.00000
    134      -3.2088      2.00000
    135      -3.1970      2.00000
    136      -2.9467      2.00000
    137      -2.9048      2.00000
    138      -2.5254      2.00000
    139      -2.4178      2.00000
    140      -2.3913      2.00000
    141      -2.3068      2.00000
    142      -2.2897      2.00000
    143      -2.2140      2.00000
    144      -2.1421      2.00000
    145      -2.0822      2.00000
    146      -2.0779      2.00000
    147      -2.0604      2.00000
    148      -2.0419      2.00000
    149      -1.9972      2.00000
    150      -1.9915      2.00000
    151      -1.9660      2.00000
    152      -1.9103      2.00000
    153      -1.8477      2.00000
    154      -1.8368      2.00000
    155      -1.7118      2.00000
    156      -1.6931      2.00000
    157      -1.5539      2.00000
    158      -1.5209      2.00000
    159      -1.4094      2.00000
    160      -1.1950      2.00005
    161      -0.9931      2.00745
    162      -0.7342      2.03031
    163      -0.4768      0.42613
    164      -0.4213      0.12425
    165       0.5532     -0.00000
    166       0.8828     -0.00000
    167       0.8877     -0.00000
    168       0.9520     -0.00000
    169       0.9548     -0.00000
    170       0.9599     -0.00000
    171       1.1272     -0.00000
    172       1.1590     -0.00000
    173       1.1896     -0.00000
    174       1.2478     -0.00000
    175       1.2963     -0.00000
    176       1.4643     -0.00000
    177       1.4773     -0.00000
    178       1.6235     -0.00000
    179       1.7814     -0.00000
    180       1.8159     -0.00000
    181       1.9462     -0.00000
    182       1.9491     -0.00000
    183       2.3173     -0.00000
    184       2.3276     -0.00000
    185       2.3972     -0.00000
    186       2.4753     -0.00000
    187       2.4773     -0.00000
    188       2.5180     -0.00000
    189       2.6454     -0.00000
    190       2.6901     -0.00000
    191       2.7086     -0.00000
    192       2.7298     -0.00000
    193       2.7604     -0.00000
    194       2.7810     -0.00000
    195       2.7900     -0.00000
    196       3.0622     -0.00000
    197       3.0675     -0.00000
    198       3.1494     -0.00000
    199       3.2315     -0.00000
    200       3.4070     -0.00000
    201       3.4327     -0.00000
    202       3.4365     -0.00000
    203       3.4533     -0.00000
    204       3.4577     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3090      2.00000
      2     -25.1623      2.00000
      3     -24.6314      2.00000
      4     -24.5933      2.00000
      5     -24.1077      2.00000
      6     -21.3042      2.00000
      7     -21.3031      2.00000
      8     -21.2710      2.00000
      9     -21.2699      2.00000
     10     -21.1947      2.00000
     11     -21.1633      2.00000
     12     -20.9186      2.00000
     13     -20.7066      2.00000
     14     -20.6493      2.00000
     15     -20.6106      2.00000
     16     -20.6098      2.00000
     17     -20.5896      2.00000
     18     -20.5706      2.00000
     19     -20.5692      2.00000
     20     -20.5418      2.00000
     21     -20.3853      2.00000
     22     -20.3477      2.00000
     23     -16.4517      2.00000
     24     -11.5862      2.00000
     25     -11.5767      2.00000
     26     -10.9890      2.00000
     27     -10.9453      2.00000
     28     -10.7822      2.00000
     29     -10.6907      2.00000
     30     -10.5850      2.00000
     31     -10.5689      2.00000
     32     -10.5414      2.00000
     33     -10.4029      2.00000
     34     -10.3392      2.00000
     35     -10.2663      2.00000
     36     -10.1300      2.00000
     37     -10.0617      2.00000
     38     -10.0336      2.00000
     39      -9.9971      2.00000
     40      -9.5999      2.00000
     41      -9.5593      2.00000
     42      -9.4340      2.00000
     43      -9.3728      2.00000
     44      -9.3063      2.00000
     45      -9.2420      2.00000
     46      -9.1413      2.00000
     47      -9.1377      2.00000
     48      -9.1084      2.00000
     49      -9.0766      2.00000
     50      -8.5805      2.00000
     51      -8.4568      2.00000
     52      -8.4109      2.00000
     53      -8.2075      2.00000
     54      -8.2053      2.00000
     55      -8.1207      2.00000
     56      -8.0479      2.00000
     57      -7.9673      2.00000
     58      -7.8214      2.00000
     59      -7.6050      2.00000
     60      -7.3392      2.00000
     61      -7.3262      2.00000
     62      -7.2735      2.00000
     63      -7.2679      2.00000
     64      -7.1773      2.00000
     65      -7.1438      2.00000
     66      -7.1244      2.00000
     67      -6.9845      2.00000
     68      -6.8879      2.00000
     69      -6.8816      2.00000
     70      -6.6253      2.00000
     71      -6.5288      2.00000
     72      -6.4954      2.00000
     73      -6.4127      2.00000
     74      -6.3974      2.00000
     75      -6.3000      2.00000
     76      -6.1439      2.00000
     77      -5.9650      2.00000
     78      -5.8502      2.00000
     79      -5.8119      2.00000
     80      -5.7834      2.00000
     81      -5.7400      2.00000
     82      -5.7236      2.00000
     83      -5.6542      2.00000
     84      -5.6321      2.00000
     85      -5.5965      2.00000
     86      -5.5255      2.00000
     87      -5.4268      2.00000
     88      -5.4048      2.00000
     89      -5.2483      2.00000
     90      -5.2148      2.00000
     91      -5.2001      2.00000
     92      -5.1786      2.00000
     93      -5.1216      2.00000
     94      -5.1083      2.00000
     95      -5.0894      2.00000
     96      -4.9730      2.00000
     97      -4.9397      2.00000
     98      -4.9284      2.00000
     99      -4.8783      2.00000
    100      -4.8429      2.00000
    101      -4.7802      2.00000
    102      -4.7475      2.00000
    103      -4.7313      2.00000
    104      -4.6833      2.00000
    105      -4.6636      2.00000
    106      -4.6385      2.00000
    107      -4.5605      2.00000
    108      -4.5063      2.00000
    109      -4.4475      2.00000
    110      -4.3769      2.00000
    111      -4.3542      2.00000
    112      -4.3221      2.00000
    113      -4.3055      2.00000
    114      -4.2605      2.00000
    115      -4.2501      2.00000
    116      -4.2047      2.00000
    117      -4.1428      2.00000
    118      -4.1111      2.00000
    119      -4.0861      2.00000
    120      -4.0411      2.00000
    121      -3.9889      2.00000
    122      -3.9560      2.00000
    123      -3.8563      2.00000
    124      -3.8163      2.00000
    125      -3.7299      2.00000
    126      -3.7042      2.00000
    127      -3.6532      2.00000
    128      -3.6325      2.00000
    129      -3.5841      2.00000
    130      -3.5766      2.00000
    131      -3.4476      2.00000
    132      -3.4017      2.00000
    133      -3.2277      2.00000
    134      -3.1912      2.00000
    135      -3.1140      2.00000
    136      -3.0917      2.00000
    137      -3.0122      2.00000
    138      -3.0066      2.00000
    139      -2.8522      2.00000
    140      -2.8389      2.00000
    141      -2.8303      2.00000
    142      -2.7831      2.00000
    143      -2.6654      2.00000
    144      -2.6255      2.00000
    145      -2.5216      2.00000
    146      -2.4640      2.00000
    147      -2.3927      2.00000
    148      -2.2868      2.00000
    149      -2.1220      2.00000
    150      -2.0791      2.00000
    151      -2.0753      2.00000
    152      -1.9740      2.00000
    153      -1.9635      2.00000
    154      -1.9299      2.00000
    155      -1.9184      2.00000
    156      -1.7902      2.00000
    157      -1.7790      2.00000
    158      -1.6957      2.00000
    159      -1.6681      2.00000
    160      -1.6136      2.00000
    161      -1.6010      2.00000
    162      -1.4639      2.00000
    163      -1.4465      2.00000
    164      -0.4767      0.42585
    165       0.6220     -0.00000
    166       0.6320     -0.00000
    167       1.0967     -0.00000
    168       1.0987     -0.00000
    169       1.7995     -0.00000
    170       1.8238     -0.00000
    171       1.8575     -0.00000
    172       1.8598     -0.00000
    173       1.8831     -0.00000
    174       1.8963     -0.00000
    175       2.0411     -0.00000
    176       2.0515     -0.00000
    177       2.2390     -0.00000
    178       2.2556     -0.00000
    179       2.4364     -0.00000
    180       2.4461     -0.00000
    181       2.5056     -0.00000
    182       2.5159     -0.00000
    183       2.6154     -0.00000
    184       2.6251     -0.00000
    185       2.6306     -0.00000
    186       2.6452     -0.00000
    187       2.6558     -0.00000
    188       2.6720     -0.00000
    189       2.8546     -0.00000
    190       2.8618     -0.00000
    191       2.8886     -0.00000
    192       2.9090     -0.00000
    193       3.0610     -0.00000
    194       3.0891     -0.00000
    195       3.5849     -0.00000
    196       3.5956     -0.00000
    197       3.6646     -0.00000
    198       3.6724     -0.00000
    199       3.7416     -0.00000
    200       3.7459     -0.00000
    201       3.7605     -0.00000
    202       3.7671     -0.00000
    203       3.8758     -0.00000
    204       3.8946     -0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.3098      2.00000
      2     -25.1616      2.00000
      3     -24.6316      2.00000
      4     -24.5935      2.00000
      5     -24.1075      2.00000
      6     -21.4453      2.00000
      7     -21.4356      2.00000
      8     -21.3515      2.00000
      9     -20.9301      2.00000
     10     -20.9292      2.00000
     11     -20.9274      2.00000
     12     -20.9246      2.00000
     13     -20.9192      2.00000
     14     -20.7783      2.00000
     15     -20.7562      2.00000
     16     -20.7219      2.00000
     17     -20.6265      2.00000
     18     -20.5962      2.00000
     19     -20.5392      2.00000
     20     -20.4687      2.00000
     21     -20.4494      2.00000
     22     -20.2101      2.00000
     23     -16.4522      2.00000
     24     -11.8626      2.00000
     25     -11.8318      2.00000
     26     -11.2284      2.00000
     27     -11.1962      2.00000
     28     -10.6341      2.00000
     29     -10.5647      2.00000
     30     -10.3108      2.00000
     31     -10.1909      2.00000
     32     -10.0839      2.00000
     33     -10.0828      2.00000
     34     -10.0213      2.00000
     35      -9.9732      2.00000
     36      -9.9165      2.00000
     37      -9.9002      2.00000
     38      -9.8790      2.00000
     39      -9.8435      2.00000
     40      -9.8179      2.00000
     41      -9.8011      2.00000
     42      -9.5296      2.00000
     43      -9.4876      2.00000
     44      -9.4134      2.00000
     45      -9.4011      2.00000
     46      -9.1270      2.00000
     47      -9.0970      2.00000
     48      -9.0411      2.00000
     49      -9.0095      2.00000
     50      -8.6951      2.00000
     51      -8.5677      2.00000
     52      -8.5296      2.00000
     53      -8.5142      2.00000
     54      -8.2035      2.00000
     55      -8.0847      2.00000
     56      -8.0147      2.00000
     57      -8.0122      2.00000
     58      -7.9750      2.00000
     59      -7.7125      2.00000
     60      -7.4946      2.00000
     61      -7.4776      2.00000
     62      -7.3806      2.00000
     63      -7.2409      2.00000
     64      -7.1045      2.00000
     65      -7.0192      2.00000
     66      -7.0007      2.00000
     67      -6.8746      2.00000
     68      -6.7869      2.00000
     69      -6.7141      2.00000
     70      -6.6383      2.00000
     71      -6.5976      2.00000
     72      -6.5918      2.00000
     73      -6.5784      2.00000
     74      -6.5608      2.00000
     75      -6.5319      2.00000
     76      -6.5108      2.00000
     77      -6.3894      2.00000
     78      -6.3603      2.00000
     79      -6.2308      2.00000
     80      -6.1419      2.00000
     81      -6.0228      2.00000
     82      -5.9085      2.00000
     83      -5.8699      2.00000
     84      -5.8332      2.00000
     85      -5.7885      2.00000
     86      -5.5446      2.00000
     87      -5.5332      2.00000
     88      -5.4973      2.00000
     89      -5.4338      2.00000
     90      -5.2762      2.00000
     91      -5.2013      2.00000
     92      -5.1858      2.00000
     93      -5.1686      2.00000
     94      -5.1679      2.00000
     95      -5.1591      2.00000
     96      -5.1376      2.00000
     97      -5.0840      2.00000
     98      -4.9946      2.00000
     99      -4.9611      2.00000
    100      -4.8871      2.00000
    101      -4.8515      2.00000
    102      -4.7656      2.00000
    103      -4.6520      2.00000
    104      -4.5816      2.00000
    105      -4.5390      2.00000
    106      -4.5329      2.00000
    107      -4.5173      2.00000
    108      -4.4913      2.00000
    109      -4.4169      2.00000
    110      -4.3601      2.00000
    111      -4.3000      2.00000
    112      -4.2787      2.00000
    113      -4.2698      2.00000
    114      -4.2553      2.00000
    115      -4.2534      2.00000
    116      -4.1830      2.00000
    117      -4.1498      2.00000
    118      -4.0999      2.00000
    119      -4.0715      2.00000
    120      -4.0449      2.00000
    121      -4.0336      2.00000
    122      -3.9635      2.00000
    123      -3.7611      2.00000
    124      -3.7098      2.00000
    125      -3.3932      2.00000
    126      -3.3692      2.00000
    127      -3.3461      2.00000
    128      -3.3235      2.00000
    129      -3.2123      2.00000
    130      -3.1995      2.00000
    131      -3.1824      2.00000
    132      -3.1790      2.00000
    133      -3.1623      2.00000
    134      -3.1188      2.00000
    135      -2.9056      2.00000
    136      -2.8939      2.00000
    137      -2.7282      2.00000
    138      -2.6984      2.00000
    139      -2.5892      2.00000
    140      -2.5363      2.00000
    141      -2.5187      2.00000
    142      -2.4579      2.00000
    143      -2.4431      2.00000
    144      -2.4093      2.00000
    145      -2.3849      2.00000
    146      -2.2889      2.00000
    147      -2.1119      2.00000
    148      -2.0340      2.00000
    149      -1.9875      2.00000
    150      -1.9550      2.00000
    151      -1.9350      2.00000
    152      -1.8285      2.00000
    153      -1.8139      2.00000
    154      -1.7296      2.00000
    155      -1.7160      2.00000
    156      -1.4122      2.00000
    157      -1.4056      2.00000
    158      -1.3469      2.00000
    159      -1.3307      2.00000
    160      -1.0005      2.00647
    161      -0.9882      2.00816
    162      -0.8546      2.05307
    163      -0.7908      2.07080
    164      -0.4762      0.42242
    165       0.5979     -0.00000
    166       0.6560     -0.00000
    167       1.2041     -0.00000
    168       1.2105     -0.00000
    169       1.2427     -0.00000
    170       1.2492     -0.00000
    171       1.3053     -0.00000
    172       1.3319     -0.00000
    173       1.3389     -0.00000
    174       1.3425     -0.00000
    175       1.3681     -0.00000
    176       1.3746     -0.00000
    177       1.4223     -0.00000
    178       1.4508     -0.00000
    179       1.7516     -0.00000
    180       1.7665     -0.00000
    181       1.8954     -0.00000
    182       1.9558     -0.00000
    183       1.9984     -0.00000
    184       2.0547     -0.00000
    185       2.0913     -0.00000
    186       2.1203     -0.00000
    187       2.2325     -0.00000
    188       2.2481     -0.00000
    189       2.3481     -0.00000
    190       2.3625     -0.00000
    191       2.6117     -0.00000
    192       2.7131     -0.00000
    193       2.7263     -0.00000
    194       2.7327     -0.00000
    195       2.7653     -0.00000
    196       2.7894     -0.00000
    197       2.8533     -0.00000
    198       2.8875     -0.00000
    199       3.1431     -0.00000
    200       3.2211     -0.00000
    201       3.3337     -0.00000
    202       3.4053     -0.00000
    203       3.4220     -0.00000
    204       3.4318     -0.00000

 k-point     4 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.3092      2.00000
      2     -25.1627      2.00000
      3     -24.6317      2.00000
      4     -24.5932      2.00000
      5     -24.1078      2.00000
      6     -21.2916      2.00000
      7     -21.2901      2.00000
      8     -21.2851      2.00000
      9     -21.2843      2.00000
     10     -21.1949      2.00000
     11     -21.1635      2.00000
     12     -20.9191      2.00000
     13     -20.7102      2.00000
     14     -20.6527      2.00000
     15     -20.5969      2.00000
     16     -20.5964      2.00000
     17     -20.5853      2.00000
     18     -20.5831      2.00000
     19     -20.5812      2.00000
     20     -20.5368      2.00000
     21     -20.3870      2.00000
     22     -20.3486      2.00000
     23     -16.4517      2.00000
     24     -11.3549      2.00000
     25     -11.3506      2.00000
     26     -11.3342      2.00000
     27     -11.3122      2.00000
     28     -10.8355      2.00000
     29     -10.8307      2.00000
     30     -10.7596      2.00000
     31     -10.7392      2.00000
     32     -10.4051      2.00000
     33     -10.2865      2.00000
     34     -10.1796      2.00000
     35     -10.1717      2.00000
     36      -9.9270      2.00000
     37      -9.6949      2.00000
     38      -9.6158      2.00000
     39      -9.5982      2.00000
     40      -9.5881      2.00000
     41      -9.5847      2.00000
     42      -9.5619      2.00000
     43      -9.5569      2.00000
     44      -9.3370      2.00000
     45      -9.2958      2.00000
     46      -9.1872      2.00000
     47      -9.1705      2.00000
     48      -9.1488      2.00000
     49      -9.1209      2.00000
     50      -9.0365      2.00000
     51      -8.9989      2.00000
     52      -8.5816      2.00000
     53      -8.1250      2.00000
     54      -7.9757      2.00000
     55      -7.9698      2.00000
     56      -7.9642      2.00000
     57      -7.9554      2.00000
     58      -7.9267      2.00000
     59      -7.7915      2.00000
     60      -7.6659      2.00000
     61      -7.4198      2.00000
     62      -7.1936      2.00000
     63      -7.0765      2.00000
     64      -6.9823      2.00000
     65      -6.9307      2.00000
     66      -6.7851      2.00000
     67      -6.7618      2.00000
     68      -6.7492      2.00000
     69      -6.6577      2.00000
     70      -6.5921      2.00000
     71      -6.5768      2.00000
     72      -6.5438      2.00000
     73      -6.5141      2.00000
     74      -6.4839      2.00000
     75      -6.2869      2.00000
     76      -6.2389      2.00000
     77      -6.2238      2.00000
     78      -6.1975      2.00000
     79      -5.9304      2.00000
     80      -5.8491      2.00000
     81      -5.8169      2.00000
     82      -5.8061      2.00000
     83      -5.7336      2.00000
     84      -5.6355      2.00000
     85      -5.5322      2.00000
     86      -5.4886      2.00000
     87      -5.4547      2.00000
     88      -5.3182      2.00000
     89      -5.2841      2.00000
     90      -5.2762      2.00000
     91      -5.2370      2.00000
     92      -5.1431      2.00000
     93      -5.0922      2.00000
     94      -5.0714      2.00000
     95      -4.9625      2.00000
     96      -4.9468      2.00000
     97      -4.9162      2.00000
     98      -4.9121      2.00000
     99      -4.8786      2.00000
    100      -4.8620      2.00000
    101      -4.8353      2.00000
    102      -4.8134      2.00000
    103      -4.7494      2.00000
    104      -4.7236      2.00000
    105      -4.6552      2.00000
    106      -4.6199      2.00000
    107      -4.6011      2.00000
    108      -4.5513      2.00000
    109      -4.3997      2.00000
    110      -4.3309      2.00000
    111      -4.2658      2.00000
    112      -4.1515      2.00000
    113      -4.0979      2.00000
    114      -4.0848      2.00000
    115      -4.0809      2.00000
    116      -4.0762      2.00000
    117      -4.0508      2.00000
    118      -3.9885      2.00000
    119      -3.9219      2.00000
    120      -3.8667      2.00000
    121      -3.8408      2.00000
    122      -3.8300      2.00000
    123      -3.8050      2.00000
    124      -3.7937      2.00000
    125      -3.7688      2.00000
    126      -3.7424      2.00000
    127      -3.7294      2.00000
    128      -3.7047      2.00000
    129      -3.6252      2.00000
    130      -3.6119      2.00000
    131      -3.5636      2.00000
    132      -3.5103      2.00000
    133      -3.3945      2.00000
    134      -3.3928      2.00000
    135      -3.3379      2.00000
    136      -3.2812      2.00000
    137      -3.0807      2.00000
    138      -3.0360      2.00000
    139      -3.0159      2.00000
    140      -3.0002      2.00000
    141      -2.6927      2.00000
    142      -2.6887      2.00000
    143      -2.6311      2.00000
    144      -2.6193      2.00000
    145      -2.5255      2.00000
    146      -2.2990      2.00000
    147      -2.2875      2.00000
    148      -2.2666      2.00000
    149      -2.2428      2.00000
    150      -2.1916      2.00000
    151      -2.1841      2.00000
    152      -2.1784      2.00000
    153      -2.1613      2.00000
    154      -2.1319      2.00000
    155      -2.0636      2.00000
    156      -1.6871      2.00000
    157      -1.6567      2.00000
    158      -1.6003      2.00000
    159      -1.5742      2.00000
    160      -1.5033      2.00000
    161      -1.4814      2.00000
    162      -1.4641      2.00000
    163      -1.4350      2.00000
    164      -0.4766      0.42505
    165       1.4014     -0.00000
    166       1.4048     -0.00000
    167       1.4117     -0.00000
    168       1.4160     -0.00000
    169       1.4792     -0.00000
    170       1.4916     -0.00000
    171       1.5135     -0.00000
    172       1.5194     -0.00000
    173       1.5735     -0.00000
    174       1.5924     -0.00000
    175       1.6313     -0.00000
    176       1.6334     -0.00000
    177       2.0222     -0.00000
    178       2.0297     -0.00000
    179       2.0474     -0.00000
    180       2.0507     -0.00000
    181       2.3822     -0.00000
    182       2.3828     -0.00000
    183       2.3978     -0.00000
    184       2.4084     -0.00000
    185       2.9163     -0.00000
    186       2.9220     -0.00000
    187       2.9538     -0.00000
    188       2.9728     -0.00000
    189       3.0241     -0.00000
    190       3.0338     -0.00000
    191       3.0867     -0.00000
    192       3.1297     -0.00000
    193       3.3810     -0.00000
    194       3.3914     -0.00000
    195       3.3957     -0.00000
    196       3.4022     -0.00000
    197       3.5565     -0.00000
    198       3.5874     -0.00000
    199       3.5967     -0.00000
    200       3.6198     -0.00000
    201       4.0133     -0.00000
    202       4.0206     -0.00000
    203       4.0420     -0.00000
    204       4.0461     -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
 19.162  26.739   0.001   0.001   0.000   0.003   0.002   0.000
 26.739  37.316   0.002   0.002   0.000   0.004   0.003   0.000
  0.001   0.002   4.291  -0.000  -0.000   8.001  -0.001  -0.000
  0.001   0.002  -0.000   4.291  -0.000  -0.001   8.001  -0.000
  0.000   0.000  -0.000  -0.000   4.291  -0.000  -0.000   8.001
  0.003   0.004   8.001  -0.001  -0.000  14.930  -0.001  -0.000
  0.002   0.003  -0.001   8.001  -0.000  -0.001  14.930  -0.000
  0.000   0.000  -0.000  -0.000   8.001  -0.000  -0.000  14.930
 total augmentation occupancy for first ion, spin component:           1
  5.527  -2.061  -0.002   0.022  -0.001   0.004  -0.006   0.001
 -2.061   0.882  -0.015  -0.028   0.001   0.002   0.006  -0.000
 -0.002  -0.015   2.976   0.003   0.008  -0.665   0.003  -0.003
  0.022  -0.028   0.003   2.893   0.005   0.004  -0.648  -0.002
 -0.001   0.001   0.008   0.005   2.869  -0.003  -0.001  -0.636
  0.004   0.002  -0.665   0.004  -0.003   0.157  -0.002   0.001
 -0.006   0.006   0.003  -0.648  -0.001  -0.002   0.153   0.000
  0.001  -0.000  -0.003  -0.002  -0.636   0.001   0.000   0.150


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   144.55666   144.55666   144.55666
  Ewald   28005.87117-33468.32080 27509.17297    96.29847  -106.93299  -150.71977
  Hartree 32440.86761-27199.07474 31522.83697    84.40197  -106.79685   -94.71410
  E(xc)   -1327.95691 -1329.54896 -1327.36402     0.09102     0.00508    -0.20361
  Local  -64697.09585 56389.37599-63258.44002  -193.82563   217.68384   221.84437
  n-local   896.85453   907.51673   909.50667    -2.43631     1.49445     0.17354
  augment   -25.88745   -17.40819   -26.42005     1.24134    -0.77768     5.21963
  Kinetic  4559.51399  4555.64866  4506.33282    13.92767    -5.28138    17.06003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -3.2762544    -17.2546504    -19.8180267     -0.3014723     -0.6055361     -1.3399089
  in kB       -2.4957104    -13.1438541    -15.0965244     -0.2296487     -0.4612715     -1.0206852
  external PRESSURE =     -10.2453630 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2103.27
      direct lattice vectors                 reciprocal lattice vectors
     7.663100000  0.000000000  0.000000000     0.130495491  0.000000000  0.000000000
     0.000000000 25.326200000  0.000000000     0.000000000  0.039484802  0.000000000
     0.000000000  0.000000000 10.837260000     0.000000000  0.000000000  0.092274246

  length of vectors
     7.663100000 25.326200000 10.837260000     0.130495491  0.039484802  0.092274246


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.216E+00 0.140E+03 0.269E+01   0.199E+00 -.140E+03 -.310E+01   0.171E-01 0.519E+00 0.422E+00   -.367E-06 0.344E-04 -.245E-05
   0.601E-01 0.806E+02 -.234E+01   -.529E-01 -.809E+02 0.201E+01   -.108E-01 0.234E+00 0.333E+00   -.268E-05 0.863E-04 0.125E-04
   -.203E+00 0.140E+03 -.243E+01   0.165E+00 -.141E+03 0.286E+01   0.343E-01 0.503E+00 -.446E+00   0.770E-06 0.576E-04 -.472E-04
   0.424E+00 0.861E+02 -.110E+01   -.446E+00 -.856E+02 0.103E+01   0.161E-01 -.470E+00 0.751E-01   0.459E-06 0.666E-04 -.225E-04
   0.662E+00 -.345E+02 0.514E+02   0.121E+00 0.350E+02 -.533E+02   -.801E+00 -.579E+00 0.181E+01   -.173E-04 0.217E-04 0.193E-03
   0.105E+02 -.423E+02 -.328E+02   -.107E+02 0.412E+02 0.347E+02   0.192E+00 0.111E+01 -.186E+01   0.102E-04 -.138E-03 0.318E-04
   -.109E+01 0.260E+02 0.791E+00   0.108E+01 -.253E+02 -.146E+01   -.963E-02 -.669E+00 0.669E+00   -.902E-05 -.335E-04 -.148E-04
   -.278E+01 0.208E+03 0.517E+02   0.279E+01 -.207E+03 -.533E+02   -.770E-02 -.109E+01 0.157E+01   -.103E-04 0.655E-04 -.964E-05
   0.169E+01 0.260E+02 -.127E+01   -.158E+01 -.254E+02 0.190E+01   -.901E-01 -.600E+00 -.606E+00   0.569E-05 -.311E-04 0.909E-05
   -.276E+01 0.210E+03 -.500E+02   0.276E+01 -.208E+03 0.515E+02   0.849E-03 -.134E+01 -.154E+01   -.257E-05 -.179E-04 -.215E-03
   -.129E+02 -.345E+03 0.134E+02   0.164E+02 0.344E+03 -.121E+02   -.349E+01 0.170E+00 -.136E+01   -.157E-03 -.126E-03 0.187E-03
   -.382E+00 0.139E+03 0.322E+01   0.356E+00 -.139E+03 -.350E+01   0.242E-01 0.226E+00 0.274E+00   0.508E-06 0.135E-03 0.173E-04
   -.305E+00 0.859E+02 0.105E+01   0.334E+00 -.854E+02 -.996E+00   -.318E-01 -.471E+00 -.588E-01   -.257E-05 0.524E-04 0.150E-04
   -.187E+00 0.138E+03 -.357E+01   0.161E+00 -.139E+03 0.380E+01   0.235E-01 0.293E+00 -.238E+00   0.245E-06 0.111E-03 0.343E-04
   0.108E+00 0.798E+02 0.255E+01   -.129E+00 -.801E+02 -.218E+01   0.306E-01 0.259E+00 -.368E+00   0.274E-05 0.697E-04 -.593E-05
   -.552E+01 -.420E+02 0.341E+02   0.542E+01 0.409E+02 -.359E+02   0.118E+00 0.102E+01 0.182E+01   -.141E-04 -.142E-03 -.332E-04
   0.815E+01 -.295E+02 -.432E+02   -.846E+01 0.301E+02 0.456E+02   0.312E+00 -.679E+00 -.232E+01   0.255E-04 0.347E-04 -.188E-03
   -.432E+00 0.219E+02 0.155E+01   0.570E+00 -.212E+02 -.190E+01   -.140E+00 -.740E+00 0.367E+00   -.666E-05 0.310E-04 0.177E-04
   -.283E+01 0.210E+03 0.502E+02   0.283E+01 -.209E+03 -.517E+02   0.206E-02 -.134E+01 0.156E+01   -.115E-04 -.200E-03 0.172E-03
   0.164E+01 0.203E+02 -.203E+01   -.176E+01 -.197E+02 0.232E+01   0.125E+00 -.586E+00 -.272E+00   0.127E-05 0.210E-04 -.118E-04
   -.273E+01 0.208E+03 -.519E+02   0.274E+01 -.207E+03 0.536E+02   -.600E-02 -.110E+01 -.162E+01   -.624E-05 -.101E-03 0.545E-04
   -.178E+00 0.140E+03 0.262E+01   0.166E+00 -.141E+03 -.307E+01   0.192E-01 0.500E+00 0.459E+00   0.833E-06 0.349E-04 -.391E-05
   0.632E-02 0.818E+02 -.191E+01   -.213E-01 -.820E+02 0.164E+01   0.178E-01 0.249E+00 0.283E+00   0.216E-05 0.918E-04 0.122E-04
   -.334E+00 0.140E+03 -.247E+01   0.303E+00 -.141E+03 0.291E+01   0.362E-01 0.498E+00 -.446E+00   -.821E-06 0.562E-04 -.489E-04
   -.206E+00 0.858E+02 -.101E+01   0.257E+00 -.854E+02 0.929E+00   -.432E-01 -.443E+00 0.731E-01   -.163E-06 0.713E-04 -.212E-04
   -.137E+01 -.750E+01 0.518E+02   0.158E+01 0.671E+01 -.545E+02   -.195E+00 0.753E+00 0.269E+01   0.272E-05 -.263E-03 -.301E-04
   -.694E+01 -.446E+02 -.371E+02   0.684E+01 0.435E+02 0.389E+02   0.729E-01 0.107E+01 -.177E+01   -.118E-05 -.127E-03 0.274E-04
   0.875E+00 0.288E+02 0.333E+00   -.922E+00 -.279E+02 -.120E+01   0.537E-01 -.893E+00 0.838E+00   0.826E-05 -.305E-04 -.151E-04
   -.273E+01 0.208E+03 0.517E+02   0.273E+01 -.207E+03 -.532E+02   0.635E-02 -.112E+01 0.156E+01   -.371E-05 0.582E-04 -.929E-05
   -.102E+01 0.266E+02 -.203E+01   0.108E+01 -.259E+02 0.276E+01   -.793E-01 -.660E+00 -.682E+00   -.518E-05 -.222E-04 0.736E-05
   -.283E+01 0.209E+03 -.500E+02   0.283E+01 -.208E+03 0.515E+02   0.700E-02 -.132E+01 -.154E+01   -.985E-05 -.578E-04 -.239E-03
   -.220E+00 0.139E+03 0.316E+01   0.190E+00 -.139E+03 -.344E+01   0.319E-01 0.253E+00 0.280E+00   -.668E-08 0.133E-03 0.185E-04
   0.349E+00 0.861E+02 0.127E+01   -.351E+00 -.857E+02 -.115E+01   0.682E-02 -.418E+00 -.115E+00   0.290E-05 0.545E-04 0.145E-04
   -.280E+00 0.139E+03 -.331E+01   0.275E+00 -.139E+03 0.358E+01   0.101E-01 0.311E+00 -.270E+00   -.740E-06 0.111E-03 0.343E-04
   -.166E+00 0.815E+02 0.204E+01   0.185E+00 -.817E+02 -.174E+01   -.238E-01 0.244E+00 -.291E+00   -.295E-05 0.785E-04 -.562E-05
   0.126E+02 -.374E+02 0.339E+02   -.128E+02 0.363E+02 -.356E+02   0.112E+00 0.115E+01 0.175E+01   0.107E-04 -.183E-03 -.696E-04
   -.566E+01 -.246E+01 -.455E+02   0.563E+01 0.190E+01 0.484E+02   0.135E-01 0.521E+00 -.285E+01   0.417E-05 -.294E-03 0.392E-04
   0.123E+01 0.269E+02 0.326E+00   -.124E+01 -.263E+02 -.628E+00   0.158E-01 -.559E+00 0.309E+00   0.517E-05 0.115E-04 0.144E-04
   -.277E+01 0.210E+03 0.502E+02   0.277E+01 -.209E+03 -.517E+02   0.382E-03 -.136E+01 0.154E+01   -.242E-05 -.185E-03 0.158E-03
   -.190E+01 0.256E+02 0.489E+00   0.186E+01 -.251E+02 -.212E+00   0.366E-01 -.476E+00 -.272E+00   -.474E-06 0.973E-05 -.644E-05
   -.277E+01 0.209E+03 -.521E+02   0.277E+01 -.207E+03 0.537E+02   -.537E-03 -.114E+01 -.156E+01   -.104E-04 -.102E-03 0.614E-04
   0.153E+02 -.349E+03 -.216E+02   -.184E+02 0.349E+03 0.202E+02   0.300E+01 0.310E+00 0.132E+01   0.881E-04 -.452E-04 -.173E-03
   -.194E+02 -.195E+03 0.167E+02   0.231E+02 0.188E+03 0.631E+00   -.367E+01 0.709E+01 -.174E+02   -.210E-04 -.272E-03 0.991E-04
   -.156E+01 -.451E+03 -.588E+01   0.238E+02 0.473E+03 0.126E+02   -.222E+02 -.212E+02 -.670E+01   0.115E-03 -.628E-03 0.165E-03
   0.260E+02 0.618E+03 0.503E+02   -.496E+02 -.639E+03 -.566E+02   0.236E+02 0.209E+02 0.627E+01   -.542E-04 0.366E-03 0.624E-05
   0.262E+02 0.621E+03 -.499E+02   -.500E+02 -.642E+03 0.565E+02   0.238E+02 0.209E+02 -.654E+01   -.731E-04 -.256E-03 -.421E-03
   -.130E+01 -.434E+03 0.108E+02   0.242E+02 0.455E+03 -.174E+02   -.229E+02 -.206E+02 0.664E+01   0.116E-03 -.516E-03 -.116E-03
   -.259E+02 -.353E+03 -.713E+02   0.593E+02 0.358E+03 0.601E+02   -.335E+02 -.499E+01 0.112E+02   0.120E-03 -.275E-03 -.263E-03
   0.262E+02 0.621E+03 0.504E+02   -.500E+02 -.642E+03 -.569E+02   0.238E+02 0.209E+02 0.648E+01   -.654E-04 -.548E-03 -.355E-04
   0.259E+02 0.616E+03 -.507E+02   -.496E+02 -.637E+03 0.567E+02   0.236E+02 0.206E+02 -.606E+01   -.704E-04 0.120E-03 0.446E-03
   0.421E+02 -.325E+03 0.481E+02   -.707E+02 0.327E+03 -.277E+02   0.287E+02 -.116E+01 -.204E+02   -.954E-04 -.281E-03 0.274E-03
   -.463E+02 -.445E+03 -.235E+02   0.685E+02 0.466E+03 0.298E+02   -.222E+02 -.213E+02 -.630E+01   -.145E-04 -.502E-03 0.138E-03
   0.258E+02 0.618E+03 0.504E+02   -.493E+02 -.639E+03 -.566E+02   0.236E+02 0.209E+02 0.624E+01   -.818E-04 0.384E-03 0.203E-05
   0.260E+02 0.621E+03 -.499E+02   -.498E+02 -.641E+03 0.565E+02   0.238E+02 0.209E+02 -.656E+01   -.967E-04 -.294E-03 -.421E-03
   -.464E+02 -.453E+03 0.610E+01   0.688E+02 0.475E+03 -.127E+02   -.224E+02 -.211E+02 0.658E+01   -.423E-04 -.578E-03 -.160E-03
   0.507E+00 -.203E+03 -.988E+01   -.250E+01 0.196E+03 -.741E+01   0.197E+01 0.621E+01 0.173E+02   0.214E-04 -.216E-03 -.622E-04
   0.261E+02 0.621E+03 0.505E+02   -.499E+02 -.642E+03 -.570E+02   0.238E+02 0.209E+02 0.649E+01   -.105E-03 -.544E-03 -.412E-04
   0.259E+02 0.617E+03 -.507E+02   -.495E+02 -.638E+03 0.568E+02   0.236E+02 0.207E+02 -.606E+01   -.868E-04 0.933E-04 0.444E-03
   0.401E+02 -.855E+02 0.313E+02   -.452E+02 0.864E+02 -.358E+02   0.511E+01 -.872E+00 0.451E+01   0.377E-04 -.121E-03 0.380E-04
   -.412E+02 0.108E+03 -.308E+02   0.465E+02 -.109E+03 0.355E+02   -.527E+01 0.807E+00 -.467E+01   -.580E-04 0.751E-04 -.799E-05
   -.416E+02 0.109E+03 0.312E+02   0.469E+02 -.110E+03 -.359E+02   -.530E+01 0.849E+00 0.471E+01   -.421E-04 -.461E-04 -.250E-04
   0.422E+02 -.860E+02 -.291E+02   -.474E+02 0.870E+02 0.335E+02   0.515E+01 -.108E+01 -.446E+01   0.138E-05 -.102E-03 0.104E-04
   0.489E+02 -.116E+03 -.117E+02   -.552E+02 0.122E+03 0.106E+02   0.622E+01 -.527E+01 0.103E+01   0.138E-03 -.163E-03 -.282E-04
   -.416E+02 0.109E+03 -.311E+02   0.469E+02 -.110E+03 0.358E+02   -.529E+01 0.842E+00 -.471E+01   -.768E-04 -.568E-04 -.935E-04
   -.412E+02 0.108E+03 0.305E+02   0.464E+02 -.109E+03 -.352E+02   -.527E+01 0.837E+00 0.466E+01   -.778E-04 0.626E-04 0.119E-03
   -.357E+02 -.117E+03 0.226E+02   0.412E+02 0.122E+03 -.228E+02   -.560E+01 -.569E+01 0.224E+00   -.110E-03 -.166E-03 0.591E-04
   0.380E+02 -.822E+02 0.294E+02   -.432E+02 0.831E+02 -.338E+02   0.516E+01 -.898E+00 0.440E+01   0.436E-04 -.935E-04 0.415E-04
   -.412E+02 0.108E+03 -.308E+02   0.465E+02 -.109E+03 0.355E+02   -.528E+01 0.818E+00 -.467E+01   -.589E-04 0.699E-04 -.105E-04
   -.416E+02 0.109E+03 0.312E+02   0.469E+02 -.110E+03 -.360E+02   -.530E+01 0.839E+00 0.471E+01   -.702E-04 -.458E-04 -.582E-05
   0.352E+02 -.847E+02 -.334E+02   -.403E+02 0.856E+02 0.378E+02   0.508E+01 -.922E+00 -.445E+01   0.147E-04 -.107E-03 -.325E-04
   -.416E+02 0.109E+03 -.311E+02   0.469E+02 -.110E+03 0.358E+02   -.529E+01 0.836E+00 -.471E+01   -.517E-04 -.609E-04 -.728E-04
   -.412E+02 0.108E+03 0.305E+02   0.465E+02 -.109E+03 -.352E+02   -.527E+01 0.814E+00 0.466E+01   -.791E-04 0.589E-04 0.116E-03
   0.128E+02 -.141E+03 -.133E+02   -.131E+02 0.148E+03 0.135E+02   0.354E+00 -.668E+01 -.239E+00   0.149E-05 -.872E-05 0.334E-04
   0.178E+02 -.484E+03 -.228E+02   -.183E+02 0.481E+03 0.235E+02   0.394E+00 0.330E+01 -.609E+00   0.380E-04 -.236E-03 0.608E-04
   -.206E+03 -.755E+03 -.501E+02   0.247E+03 0.769E+03 0.420E+02   -.411E+02 -.141E+02 0.809E+01   -.757E-04 -.207E-03 -.198E-03
   -.434E+02 -.766E+03 0.328E+03   0.537E+02 0.785E+03 -.370E+03   -.102E+02 -.196E+02 0.427E+02   0.134E-03 -.360E-03 0.511E-03
   0.478E+02 -.785E+03 -.322E+03   -.571E+02 0.803E+03 0.366E+03   0.933E+01 -.174E+02 -.435E+02   0.408E-04 -.958E-04 -.633E-03
   0.195E+03 -.744E+03 0.536E+02   -.235E+03 0.756E+03 -.480E+02   0.401E+02 -.120E+02 -.558E+01   -.929E-04 -.359E-03 0.410E-03
   0.156E+03 -.750E+03 -.201E+03   -.165E+03 0.759E+03 0.213E+03   0.926E+01 -.854E+01 -.116E+02   -.125E-04 0.304E-03 0.722E-03
   -.188E+03 -.685E+03 0.251E+03   0.198E+03 0.685E+03 -.264E+03   -.103E+02 -.194E+00 0.129E+02   0.175E-03 0.130E-03 0.606E-04
 -----------------------------------------------------------------------------------------------
   -.695E+02 0.140E+01 0.594E+01   0.000E+00 -.182E-11 0.568E-13   0.695E+02 -.137E+01 -.595E+01   -.720E-03 -.608E-02 0.109E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.50099      7.77692      0.68544        -0.000370     -0.007772      0.011152
      6.50142      9.75596      4.82067        -0.003930     -0.012871      0.005737
      0.75283      7.77438      2.09373        -0.003319     -0.007221     -0.010283
      0.75207      9.70432      3.44815        -0.006109     -0.025307     -0.000497
      6.55046     13.69716      4.72356        -0.017700     -0.062741     -0.047872
      0.78848     13.60360      3.33631         0.005072      0.009404      0.030489
      6.51901     11.61079      0.70188        -0.013661     -0.004751     -0.001059
      6.47433      5.80395      4.79117         0.000308     -0.000441     -0.002062
      0.76074     11.60442      2.09170         0.020621      0.004963      0.018676
      0.72636      5.78577      3.40491         0.000879      0.005317     -0.002281
      2.57186     16.61869      5.69525         0.053538      0.005751      0.003591
      6.50358      7.79075      6.11813        -0.001431     -0.007370     -0.004901
      6.50920      9.71475     10.17582        -0.002899     -0.031689     -0.000565
      0.75690      7.80002      7.51553        -0.003049     -0.014020     -0.007726
      0.76028      9.77571      8.80203         0.009067     -0.006497     -0.000695
      6.52241     13.60671     10.28799         0.016200     -0.006359     -0.016611
      0.77383     13.70680      8.92990         0.003860     -0.055744      0.013747
      6.51359     11.74987      6.10036        -0.002010     -0.002473      0.014757
      6.47456      5.78488     10.21515         0.001914      0.009683      0.005156
      0.75681     11.76994      7.51361         0.003305      0.024989      0.010668
      0.72804      5.80624      8.83139         0.000493     -0.000986      0.003137
      2.66804      7.77323      0.68563         0.006242     -0.000406      0.012070
      2.67147      9.74898      4.81407         0.002469      0.009615      0.007634
      4.58445      7.77559      2.09276         0.004051     -0.001381     -0.007415
      4.58938      9.70892      3.44384         0.007366     -0.023884     -0.007672
      2.71554     13.64584      4.69078         0.011931     -0.042816     -0.016256
      4.64543     13.61384      3.33797        -0.024662      0.008284      0.025315
      2.68036     11.59670      0.72461         0.006848      0.006582     -0.029309
      2.64277      5.80180      4.79016         0.003932     -0.007691     -0.004696
      4.60949     11.61212      2.08667        -0.023571      0.021144      0.041211
      4.55834      5.78665      3.40455         0.006148      0.012587     -0.004040
      2.67090      7.78776      6.11542         0.001344     -0.011818      0.002939
      2.67332      9.71157     10.17973         0.003777     -0.017009      0.006272
      4.58642      7.79148      7.51352         0.004138     -0.006653     -0.000205
      4.59122      9.76010      8.80659        -0.004839     -0.002880      0.002698
      2.67766     13.58487     10.31199        -0.012921      0.004787     -0.011520
      4.58605     13.63745      8.94565        -0.020454     -0.044574      0.026581
      2.67290     11.73169      6.10806         0.004867      0.023802      0.006342
      2.64268      5.78289     10.21646         0.001121      0.003907      0.005054
      4.59520     11.73954      7.50401        -0.000842      0.015017      0.005422
      4.55803      5.80253      8.83161         0.003597     -0.006411      0.004252
      4.59334     16.65543      8.05966        -0.061752      0.012700     -0.074714
      2.72903     15.00295      5.63473         0.031884     -0.036779     -0.006310
      0.85124     14.93364      2.30262         0.005251     -0.004245      0.007361
      2.55972      4.50397      5.86662        -0.001096     -0.004545      0.001744
      0.64231      4.47683      2.34135        -0.000261      0.000852      0.000693
      2.77447     14.91045      0.50737         0.021019     -0.006126      0.001734
      0.91454     15.14321      8.11736        -0.006843      0.006052      0.000498
      2.55891      4.47604      0.44490        -0.001211     -0.003429     -0.000948
      0.64444      4.51558      7.74606        -0.001897     -0.000004      0.000270
      6.49897     15.05765      5.66368         0.070018      0.122632      0.009997
      4.70479     14.93352      2.29456         0.009374     -0.015385      0.006966
      6.39040      4.50708      5.86884        -0.000252     -0.000004      0.000973
      4.47516      4.47741      2.34116         0.000411      0.003459      0.001705
      6.60271     14.93759      0.48110         0.001694     -0.005578     -0.006508
      4.54398     15.03250      8.06686        -0.016017     -0.027155     -0.034089
      6.39089      4.47804      0.44396         0.000904      0.004412     -0.002882
      4.47507      4.51129      7.74738        -0.000997     -0.006726      0.000742
      0.08780     15.02710      1.64786        -0.009743      0.002065      0.004546
      7.15091      4.42450      6.52110         0.003849      0.000570      0.001518
      1.40047      4.38915      1.68872         0.003150      0.002526      0.001120
      2.00774     15.03244      1.15199        -0.006295     -0.016245     -0.002166
      0.15501     15.74744      8.00875        -0.060825      0.006471      0.005360
      7.14875      4.39122      1.09725         0.001457      0.002842     -0.001590
      1.40552      4.42858      7.09496         0.003432      0.002996      0.000202
      7.20624     15.73896      5.61443        -0.106806     -0.085359     -0.000400
      3.93002     15.03028      1.65255        -0.004208      0.002507      0.003635
      3.31997      4.41997      6.51875         0.003423      0.001993      0.002581
      5.23308      4.39109      1.68806         0.001797      0.001193      0.000563
      5.83663     15.03879      1.13364        -0.006961      0.008513      0.011293
      3.31701      4.39015      1.09795         0.001851      0.000880     -0.000448
      5.23612      4.42758      7.09576         0.003154     -0.000782     -0.000815
      3.45529     18.32732      6.96355         0.006404      0.052868     -0.010099
      3.51265     17.28753      6.92453        -0.038978      0.001636      0.046531
      6.13167     17.06141      7.79864        -0.000116      0.011153      0.029227
      2.89860     17.23150      4.25785         0.011562     -0.009326      0.017250
      4.29322     17.21528      9.52606         0.010749      0.004025     -0.031005
      0.98795     16.92034      5.86965         0.059950      0.056085     -0.031876
      3.40419     20.06503      7.05300         0.008286      0.036765     -0.015494
      4.41389     19.87250      5.78467         0.023316      0.122428     -0.024403
 -----------------------------------------------------------------------------------
    total drift:                                0.033304      0.030009     -0.001965


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -444.3982300691 eV

  energy  without entropy=     -444.3786741651  energy(sigma->0) =     -444.39171143
 


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




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



volume of typ            1:    11.4 %

volume of typ            2:     1.2 %

volume of typ            3:     0.1 %

volume of typ            4:     0.1 %

volume of typ            5:     0.4 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.724   0.924   0.057   1.705
    2        0.723   0.926   0.061   1.710
    3        0.724   0.925   0.057   1.706
    4        0.723   0.933   0.062   1.718
    5        0.704   0.927   0.165   1.796
    6        0.709   0.929   0.151   1.789
    7        0.725   0.942   0.060   1.727
    8        0.706   0.915   0.148   1.769
    9        0.725   0.943   0.060   1.728
   10        0.706   0.917   0.148   1.771
   11        0.628   0.954   0.483   2.065
   12        0.725   0.926   0.057   1.708
   13        0.723   0.932   0.062   1.717
   14        0.725   0.925   0.057   1.707
   15        0.724   0.923   0.061   1.707
   16        0.709   0.930   0.151   1.791
   17        0.705   0.924   0.163   1.792
   18        0.725   0.921   0.056   1.702
   19        0.706   0.917   0.148   1.771
   20        0.726   0.917   0.055   1.698
   21        0.706   0.915   0.148   1.769
   22        0.724   0.925   0.057   1.706
   23        0.723   0.926   0.061   1.710
   24        0.724   0.924   0.057   1.705
   25        0.723   0.931   0.062   1.717
   26        0.704   0.918   0.165   1.788
   27        0.710   0.926   0.151   1.787
   28        0.725   0.943   0.060   1.728
   29        0.706   0.916   0.148   1.770
   30        0.725   0.940   0.059   1.725
   31        0.706   0.917   0.148   1.771
   32        0.725   0.927   0.057   1.709
   33        0.723   0.931   0.062   1.716
   34        0.725   0.927   0.057   1.709
   35        0.723   0.925   0.061   1.709
   36        0.709   0.932   0.152   1.793
   37        0.704   0.921   0.167   1.793
   38        0.724   0.922   0.056   1.702
   39        0.706   0.917   0.148   1.772
   40        0.724   0.921   0.056   1.701
   41        0.706   0.916   0.148   1.770
   42        0.627   0.956   0.487   2.071
   43        1.236   2.977   0.005   4.218
   44        1.247   2.934   0.009   4.190
   45        1.247   2.932   0.009   4.188
   46        1.247   2.931   0.009   4.187
   47        1.247   2.936   0.009   4.192
   48        1.245   2.942   0.010   4.197
   49        1.247   2.931   0.009   4.188
   50        1.247   2.932   0.009   4.188
   51        1.245   2.941   0.010   4.196
   52        1.247   2.935   0.009   4.191
   53        1.247   2.932   0.009   4.188
   54        1.247   2.931   0.009   4.187
   55        1.247   2.933   0.009   4.190
   56        1.235   2.980   0.005   4.220
   57        1.247   2.931   0.009   4.187
   58        1.247   2.932   0.009   4.188
   59        0.137   0.006   0.000   0.143
   60        0.139   0.006   0.000   0.145
   61        0.139   0.006   0.000   0.145
   62        0.137   0.006   0.000   0.143
   63        0.148   0.006   0.000   0.154
   64        0.139   0.006   0.000   0.145
   65        0.139   0.006   0.000   0.145
   66        0.145   0.006   0.000   0.151
   67        0.137   0.006   0.000   0.143
   68        0.139   0.006   0.000   0.145
   69        0.139   0.006   0.000   0.145
   70        0.137   0.006   0.000   0.143
   71        0.139   0.006   0.000   0.145
   72        0.139   0.006   0.000   0.145
   73        0.145   0.004   0.000   0.149
   74        0.959   2.264   0.008   3.232
   75        1.472   3.753   0.005   5.231
   76        1.474   3.750   0.006   5.230
   77        1.474   3.750   0.006   5.230
   78        1.471   3.755   0.005   5.232
   79        1.503   3.558   0.004   5.064
   80        1.505   3.545   0.004   5.053
--------------------------------------------------
tot          61.82  110.42    5.01  177.25
 

 total amount of memory used by VASP MPI-rank0   810213. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       9198. kBytes
   fftplans  :      75476. kBytes
   grid      :     187729. kBytes
   one-center:        245. kBytes
   wavefun   :     507565. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      747.274
                            User time (sec):      745.482
                          System time (sec):        1.792
                         Elapsed time (sec):      747.702
  
                   Maximum memory used (kb):     1580968.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       179900
                          Major page faults:            0
                 Voluntary context switches:         9099