iterations/neb0_image05_iter64_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  22:30:38
 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  0.849  0.308  0.063-  13 2.37   3 2.37  24 2.37  19 2.39
   2  0.849  0.385  0.444-  25 2.35   4 2.35  12 2.35  18 2.37
   3  0.099  0.307  0.193-   4 2.36   1 2.37  22 2.37  10 2.38
   4  0.099  0.384  0.318-   9 2.34   2 2.35  23 2.35   3 2.36
   5  0.855  0.540  0.437-  51 1.67  27 2.35   6 2.35  18 2.38
   6  0.101  0.537  0.307-  44 1.69  26 2.35   9 2.35   5 2.35
   7  0.850  0.459  0.063-  13 2.34  30 2.35   9 2.35  16 2.37
   8  0.845  0.230  0.442-  53 1.69  10 2.36  31 2.36  12 2.39
   9  0.098  0.459  0.191-   4 2.34   6 2.35  28 2.35   7 2.35
  10  0.095  0.229  0.314-  46 1.69  29 2.36   8 2.36   3 2.38
  11  0.331  0.656  0.516-  76 1.58  78 1.60  43 1.61  74 1.76
  12  0.849  0.308  0.565-   2 2.35  34 2.37  14 2.37   8 2.39
  13  0.850  0.384  0.938-   7 2.34  15 2.35  35 2.35   1 2.37
  14  0.099  0.309  0.694-  15 2.36  32 2.37  12 2.37  21 2.39
  15  0.100  0.387  0.813-  13 2.35  33 2.35  14 2.36  20 2.37
  16  0.852  0.539  0.947-  55 1.69  17 2.34  37 2.35   7 2.37
  17  0.106  0.541  0.826-  48 1.67  36 2.34  16 2.34  20 2.40
  18  0.850  0.464  0.564-  20 2.36  40 2.37   2 2.37   5 2.38
  19  0.845  0.229  0.942-  57 1.69  41 2.36  21 2.36   1 2.39
  20  0.099  0.465  0.693-  38 2.36  18 2.36  15 2.37  17 2.40
  21  0.095  0.230  0.815-  50 1.69  39 2.36  19 2.36  14 2.39
  22  0.349  0.307  0.063-  33 2.36   3 2.37  24 2.37  39 2.38
  23  0.349  0.385  0.443-   4 2.35  25 2.35  32 2.35  38 2.36
  24  0.599  0.308  0.193-  25 2.36  22 2.37   1 2.37  31 2.39
  25  0.600  0.384  0.318-  30 2.34   2 2.35  23 2.35  24 2.36
  26  0.353  0.537  0.431-  43 1.68   6 2.35  27 2.36  38 2.38
  27  0.607  0.538  0.309-  52 1.69   5 2.35  26 2.36  30 2.36
  28  0.351  0.458  0.068-  33 2.34  36 2.35  30 2.35   9 2.35
  29  0.345  0.230  0.442-  45 1.69  31 2.36  10 2.36  32 2.39
  30  0.603  0.459  0.192-  25 2.34  28 2.35   7 2.35  27 2.36
  31  0.595  0.229  0.314-  54 1.69  29 2.36   8 2.36  24 2.39
  32  0.349  0.308  0.564-  23 2.35  34 2.37  14 2.37  29 2.39
  33  0.349  0.384  0.939-  28 2.34  35 2.35  15 2.35  22 2.36
  34  0.599  0.308  0.693-  35 2.36  12 2.37  32 2.37  41 2.39
  35  0.599  0.386  0.813-  13 2.35  33 2.35  34 2.36  40 2.37
  36  0.353  0.536  0.953-  47 1.69  17 2.34  37 2.34  28 2.35
  37  0.599  0.539  0.824-  56 1.68  36 2.34  16 2.35  40 2.38
  38  0.348  0.463  0.565-  23 2.36  20 2.36  40 2.36  26 2.38
  39  0.345  0.229  0.943-  49 1.69  21 2.36  41 2.36  22 2.38
  40  0.600  0.464  0.692-  38 2.36  18 2.37  35 2.37  37 2.38
  41  0.595  0.230  0.815-  58 1.69  39 2.36  19 2.36  34 2.39
  42  0.607  0.659  0.736-  77 1.59  75 1.59  56 1.61  74 1.76
  43  0.346  0.592  0.516-  11 1.61  26 1.68
  44  0.110  0.590  0.213-  59 1.01   6 1.69
  45  0.334  0.178  0.541-  68 1.00  29 1.69
  46  0.084  0.177  0.216-  61 1.00  10 1.69
  47  0.364  0.589  0.047-  62 1.01  36 1.69
  48  0.134  0.599  0.757-  63 0.98  17 1.67
  49  0.334  0.177  0.041-  71 1.00  39 1.69
  50  0.085  0.179  0.715-  65 1.01  21 1.69
  51  0.851  0.593  0.528-  66 0.98   5 1.67
  52  0.613  0.591  0.214-  67 1.01  27 1.69
  53  0.834  0.178  0.541-  60 1.00   8 1.69
  54  0.584  0.177  0.216-  69 1.00  31 1.69
  55  0.860  0.591  0.044-  70 1.01  16 1.69
  56  0.591  0.595  0.741-  42 1.61  37 1.68
  57  0.834  0.177  0.041-  64 1.00  19 1.69
  58  0.584  0.179  0.715-  72 1.01  41 1.69
  59  0.012  0.593  0.152-  44 1.01
  60  0.933  0.175  0.602-  53 1.00
  61  0.183  0.174  0.156-  46 1.00
  62  0.263  0.594  0.106-  47 1.01
  63  0.031  0.620  0.732-  48 0.98
  64  0.933  0.174  0.101-  57 1.00
  65  0.184  0.175  0.654-  50 1.01
  66  0.937  0.621  0.515-  51 0.98
  67  0.513  0.593  0.153-  52 1.01
  68  0.433  0.175  0.601-  45 1.00
  69  0.683  0.174  0.156-  54 1.00
  70  0.761  0.594  0.105-  55 1.01
  71  0.433  0.174  0.101-  49 1.00
  72  0.684  0.175  0.655-  58 1.01
  73  0.415  0.757  0.668-  79 0.96
  74  0.487  0.686  0.613-  80 1.46  42 1.76  11 1.76
  75  0.804  0.677  0.717-  42 1.59
  76  0.348  0.680  0.383-  11 1.58
  77  0.538  0.686  0.859-  42 1.59
  78  0.139  0.671  0.562-  11 1.60
  79  0.410  0.794  0.686-  73 0.96
  80  0.616  0.711  0.534-  74 1.46
 
  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)
     0.848820030  0.307575290  0.063468630
     0.849314720  0.385190970  0.444304670
     0.098770600  0.307377710  0.192723630
     0.098512660  0.383631270  0.318088420
     0.854967950  0.539975500  0.436682010
     0.101258850  0.536806650  0.307354770
     0.850083280  0.459423310  0.063074400
     0.845177040  0.229634210  0.441999640
     0.098108940  0.458528950  0.191072030
     0.095054750  0.228922040  0.314206230
     0.330998610  0.655800990  0.516155880
     0.849282890  0.307905030  0.565135540
     0.849607790  0.384078020  0.938258670
     0.099392270  0.308786240  0.693533700
     0.099538020  0.386849930  0.812667020
     0.852003880  0.538531810  0.946838650
     0.105835090  0.541298060  0.826453270
     0.850327140  0.463511120  0.563993170
     0.845137220  0.228903450  0.942440390
     0.098951340  0.465394300  0.693209110
     0.095373700  0.229905240  0.814996400
     0.348778760  0.307429260  0.063477810
     0.348909570  0.385180950  0.443442540
     0.598794130  0.307649420  0.192949480
     0.599801960  0.383976120  0.318432300
     0.352936760  0.536923690  0.430692350
     0.607269230  0.537650000  0.308703840
     0.351250940  0.457964660  0.068252050
     0.345031830  0.229618970  0.441862880
     0.603041350  0.458916430  0.191811960
     0.595080650  0.229088570  0.314322100
     0.348701920  0.307953310  0.564443820
     0.349193350  0.383916850  0.938785220
     0.598649750  0.308329620  0.692887410
     0.599254960  0.386133800  0.812994390
     0.353395090  0.536296380  0.952598170
     0.599174580  0.539209600  0.824105440
     0.348440690  0.462669020  0.565054580
     0.345169360  0.228843000  0.942594480
     0.599657090  0.464202380  0.691745960
     0.595020430  0.229659550  0.814913850
     0.606828680  0.658817980  0.736286520
     0.346115480  0.592207150  0.515677110
     0.110472700  0.590016550  0.213235590
     0.334493580  0.178167310  0.540829460
     0.084225000  0.177104180  0.216199100
     0.363949330  0.589201590  0.047103920
     0.133881680  0.599372650  0.757000040
     0.334370030  0.177149330  0.040890980
     0.084626220  0.178889700  0.714757680
     0.850778750  0.593139430  0.528365320
     0.612814100  0.590575910  0.213996830
     0.834393940  0.178223950  0.541101250
     0.584474580  0.177312330  0.216189810
     0.860166390  0.590658630  0.043843690
     0.590773580  0.595285850  0.741487640
     0.834344780  0.177191410  0.040732250
     0.584486820  0.178569770  0.714918650
     0.011927070  0.593282660  0.151771650
     0.933343810  0.175137050  0.601531740
     0.182941270  0.173734970  0.155792000
     0.263159770  0.593711510  0.106141920
     0.031235470  0.619890000  0.732354370
     0.933069900  0.173832540  0.101156040
     0.183705570  0.175495600  0.654498390
     0.937260180  0.621168910  0.515280490
     0.512991470  0.593402190  0.152920800
     0.433454440  0.174914010  0.601165010
     0.683183280  0.173992870  0.155756650
     0.761312280  0.593913190  0.105259290
     0.433079700  0.173865990  0.101334540
     0.683541870  0.175312920  0.654587610
     0.414927090  0.756577420  0.668238910
     0.486757320  0.685634750  0.612939130
     0.804273570  0.676820780  0.717202260
     0.348150650  0.680387920  0.382836180
     0.537786410  0.685701660  0.859414830
     0.138770550  0.671254230  0.561542980
     0.409782370  0.793802050  0.685593800
     0.616123680  0.711075670  0.533590040

  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) 
   0.84882003  0.30757529  0.06346863
   0.84931472  0.38519097  0.44430467
   0.09877060  0.30737771  0.19272363
   0.09851266  0.38363127  0.31808842
   0.85496795  0.53997550  0.43668201
   0.10125885  0.53680665  0.30735477
   0.85008328  0.45942331  0.06307440
   0.84517704  0.22963421  0.44199964
   0.09810894  0.45852895  0.19107203
   0.09505475  0.22892204  0.31420623
   0.33099861  0.65580099  0.51615588
   0.84928289  0.30790503  0.56513554
   0.84960779  0.38407802  0.93825867
   0.09939227  0.30878624  0.69353370
   0.09953802  0.38684993  0.81266702
   0.85200388  0.53853181  0.94683865
   0.10583509  0.54129806  0.82645327
   0.85032714  0.46351112  0.56399317
   0.84513722  0.22890345  0.94244039
   0.09895134  0.46539430  0.69320911
   0.09537370  0.22990524  0.81499640
   0.34877876  0.30742926  0.06347781
   0.34890957  0.38518095  0.44344254
   0.59879413  0.30764942  0.19294948
   0.59980196  0.38397612  0.31843230
   0.35293676  0.53692369  0.43069235
   0.60726923  0.53765000  0.30870384
   0.35125094  0.45796466  0.06825205
   0.34503183  0.22961897  0.44186288
   0.60304135  0.45891643  0.19181196
   0.59508065  0.22908857  0.31432210
   0.34870192  0.30795331  0.56444382
   0.34919335  0.38391685  0.93878522
   0.59864975  0.30832962  0.69288741
   0.59925496  0.38613380  0.81299439
   0.35339509  0.53629638  0.95259817
   0.59917458  0.53920960  0.82410544
   0.34844069  0.46266902  0.56505458
   0.34516936  0.22884300  0.94259448
   0.59965709  0.46420238  0.69174596
   0.59502043  0.22965955  0.81491385
   0.60682868  0.65881798  0.73628652
   0.34611548  0.59220715  0.51567711
   0.11047270  0.59001655  0.21323559
   0.33449358  0.17816731  0.54082946
   0.08422500  0.17710418  0.21619910
   0.36394933  0.58920159  0.04710392
   0.13388168  0.59937265  0.75700004
   0.33437003  0.17714933  0.04089098
   0.08462622  0.17888970  0.71475768
   0.85077875  0.59313943  0.52836532
   0.61281410  0.59057591  0.21399683
   0.83439394  0.17822395  0.54110125
   0.58447458  0.17731233  0.21618981
   0.86016639  0.59065863  0.04384369
   0.59077358  0.59528585  0.74148764
   0.83434478  0.17719141  0.04073225
   0.58448682  0.17856977  0.71491865
   0.01192707  0.59328266  0.15177165
   0.93334381  0.17513705  0.60153174
   0.18294127  0.17373497  0.15579200
   0.26315977  0.59371151  0.10614192
   0.03123547  0.61989000  0.73235437
   0.93306990  0.17383254  0.10115604
   0.18370557  0.17549560  0.65449839
   0.93726018  0.62116891  0.51528049
   0.51299147  0.59340219  0.15292080
   0.43345444  0.17491401  0.60116501
   0.68318328  0.17399287  0.15575665
   0.76131228  0.59391319  0.10525929
   0.43307970  0.17386599  0.10133454
   0.68354187  0.17531292  0.65458761
   0.41492709  0.75657742  0.66823891
   0.48675732  0.68563475  0.61293913
   0.80427357  0.67682078  0.71720226
   0.34815065  0.68038792  0.38283618
   0.53778641  0.68570166  0.85941483
   0.13877055  0.67125423  0.56154298
   0.40978237  0.79380205  0.68559380
   0.61612368  0.71107567  0.53359004
 
 position of ions in cartesian coordinates  (Angst):
   6.50459277  7.78971331  0.68782605
   6.50838363  9.75542354  4.81504523
   0.75688898  7.78470936  2.08859609
   0.75491236  9.71592227  3.44720691
   6.55170490 13.67552751  4.73243648
   0.77595669 13.59527258  3.33088355
   6.51427318 11.63544663  0.68355367
   6.47667618  5.81576193  4.79006502
   0.75181862 11.61279589  2.07069727
   0.72841405  5.79772537  3.40513461
   2.53647545 16.60894703  5.59371547
   6.50813971  7.79806437  6.12452078
   6.51062946  9.72723675 10.16815315
   0.76165290  7.82038207  7.51600503
   0.76276980  9.79743870  8.80708379
   6.52899093 13.63896433 10.26113663
   0.81102488 13.70902293  8.95648896
   6.51614191 11.73897533  6.11214062
   6.47637103  5.79725456 10.21347154
   0.75827401 11.78666912  7.51248736
   0.73085820  5.82262609  8.83232789
   2.67272652  7.78601492  0.68792553
   2.67372893  9.75516978  4.80570210
   4.58861930  7.79159074  2.09104368
   4.59634240  9.72465601  3.45093363
   2.70458969 13.59823676  4.66752498
   4.65356484 13.61663143  3.34550378
   2.69167108 11.59850457  0.73966521
   2.64401342  5.81537596  4.78858291
   4.62116617 11.62260929  2.07871608
   4.56016253  5.80194294  3.40639032
   2.67213768  7.79928712  6.11702443
   2.67590356  9.72315493 10.17385951
   4.58751290  7.80881762  7.50900101
   4.59215068  9.77930185  8.81063158
   2.70810191 13.58234938 10.32355404
   4.59153472 13.65613017  8.93104492
   2.67013585 11.71764813  6.12364340
   2.64506732  5.79572359 10.21514145
   4.59523225 11.75648232  7.49663082
   4.55970106  5.81640370  8.83143327
   4.65018886 16.68535593  7.97932845
   2.65231753 14.99835672  5.58852692
   0.84656335 14.94287715  2.31088953
   2.56325775  4.51230093  5.86110947
   0.64542460  4.48537588  2.34300586
   2.78898011 14.92223731  0.51047743
   1.02594870 15.17983161  8.20380625
   2.56231098  4.48651936  0.44314618
   0.64849919  4.53059632  7.74601482
   6.51960264 15.02196783  5.72603235
   4.69605573 14.95704361  2.31913929
   6.39404420  4.51373540  5.86405493
   4.47888715  4.49064753  2.34290518
   6.59154106 14.95913860  0.47514547
   4.52715702 15.07632849  8.03569434
   6.39366748  4.48758509  0.44142598
   4.47898095  4.52249371  7.74775929
   0.09139833 15.02559530  1.64478883
   7.15230695  4.43555596  6.51895586
   1.40189725  4.40004660  1.68835841
   2.01661963 15.03645644  1.15028758
   0.23936053 15.69945812  7.93671472
   7.15020795  4.40251767  1.09625431
   1.40775415  4.44463666  7.09296922
   7.18231849 15.73184805  5.58422864
   3.93110493 15.02862254  1.65724247
   3.32160472  4.42990720  6.51498152
   5.23530179  4.40657822  1.68797531
   5.83401213 15.04156423  1.14072229
   3.31873305  4.40336484  1.09818876
   5.23804970  4.44001007  7.09393612
   3.17962778 19.16123105  7.24187881
   3.73007002 17.36452281  6.64258072
   6.16322879 17.14129844  7.77250736
   2.66791325 17.23164054  4.14889522
   4.12111104 17.36621738  9.31370196
   1.06341260 17.00031888  6.08558728
   3.14020328 20.10398948  7.42995826
   4.72141737 18.00884463  5.78265400
 


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


 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   810201. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       9186. 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         2342
 Maximum index for augmentation-charges         4209 (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  :  1704
 total energy-change (2. order) : 0.2092155E+04  (-0.1161355E+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  =     23152.64809429
  -Hartree energ DENC   =    -37328.65106862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       334.29651175
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =        -0.01571635
  eigenvalues    EBANDS =      -542.20976681
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      2092.15540714 eV

  energy without entropy =     2092.17112349  energy(sigma->0) =     2092.16064593


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




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



 eigenvalue-minimisations  :  2128
 total energy-change (2. order) :-0.2233162E+04  (-0.2143571E+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  =     23152.64809429
  -Hartree energ DENC   =    -37328.65106862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       334.29651175
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.00505883
  eigenvalues    EBANDS =     -2775.39225630
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -141.00630717 eV

  energy without entropy =     -141.01136600  energy(sigma->0) =     -141.00799345


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




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



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.3213741E+03  (-0.3181742E+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  =     23152.64809429
  -Hartree energ DENC   =    -37328.65106862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       334.29651175
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.00316778
  eigenvalues    EBANDS =     -3096.76443529
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -462.38037721 eV

  energy without entropy =     -462.38354499  energy(sigma->0) =     -462.38143313


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




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



 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.1254812E+02  (-0.1248072E+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  =     23152.64809429
  -Hartree energ DENC   =    -37328.65106862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       334.29651175
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.00346684
  eigenvalues    EBANDS =     -3109.31285494
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.92849780 eV

  energy without entropy =     -474.93196464  energy(sigma->0) =     -474.92965342


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




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



 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.4834791E+00  (-0.4830005E+00)
 number of electron     326.0000069 magnetization 
 augmentation part       11.8225763 magnetization 

 Broyden mixing:
  rms(total) = 0.42184E+01    rms(broyden)= 0.42143E+01
  rms(prec ) = 0.43724E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37328.65106862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       334.29651175
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.00347068
  eigenvalues    EBANDS =     -3109.79633792
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.41197694 eV

  energy without entropy =     -475.41544762  energy(sigma->0) =     -475.41313383


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




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



 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.2927627E+02  (-0.1261180E+02)
 number of electron     326.0000054 magnetization 
 augmentation part        9.4893050 magnetization 

 Broyden mixing:
  rms(total) = 0.24896E+01    rms(broyden)= 0.24887E+01
  rms(prec ) = 0.25162E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0696
  1.0696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37722.85710129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.17361417
  PAW double counting   =     19918.13090098   -19248.68065280
  entropy T*S    EENTRO =         0.00389874
  eigenvalues    EBANDS =     -2705.43633755
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -446.13570926 eV

  energy without entropy =     -446.13960800  energy(sigma->0) =     -446.13700884


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




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



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1330299E+00  (-0.1558307E+01)
 number of electron     326.0000052 magnetization 
 augmentation part        8.9312176 magnetization 

 Broyden mixing:
  rms(total) = 0.10514E+01    rms(broyden)= 0.10512E+01
  rms(prec ) = 0.10764E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1971
  1.1971  1.1971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37791.63348981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       368.02237393
  PAW double counting   =     28305.97798375   -27636.59984002
  entropy T*S    EENTRO =         0.00332204
  eigenvalues    EBANDS =     -2642.56905753
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -446.26873916 eV

  energy without entropy =     -446.27206119  energy(sigma->0) =     -446.26984650


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




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



 eigenvalue-minimisations  :  2104
 total energy-change (2. order) : 0.4992118E+00  (-0.1826911E+00)
 number of electron     326.0000053 magnetization 
 augmentation part        9.1531315 magnetization 

 Broyden mixing:
  rms(total) = 0.44874E+00    rms(broyden)= 0.44870E+00
  rms(prec ) = 0.46208E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4738
  1.0393  1.0393  2.3427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37807.57320719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       369.98380309
  PAW double counting   =     31680.73923766   -31011.12611331
  entropy T*S    EENTRO =         0.00317971
  eigenvalues    EBANDS =     -2628.32639581
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.76952736 eV

  energy without entropy =     -445.77270707  energy(sigma->0) =     -445.77058726


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




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



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.4706557E-01  (-0.5159405E-01)
 number of electron     326.0000053 magnetization 
 augmentation part        9.2102330 magnetization 

 Broyden mixing:
  rms(total) = 0.84421E-01    rms(broyden)= 0.84392E-01
  rms(prec ) = 0.89597E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4423
  2.5040  1.0961  1.0961  1.0730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37855.64795460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.14194533
  PAW double counting   =     34737.05176405   -34067.65464870
  entropy T*S    EENTRO =         0.00320300
  eigenvalues    EBANDS =     -2584.14673937
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.72246179 eV

  energy without entropy =     -445.72566480  energy(sigma->0) =     -445.72352946


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




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



 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.9397605E-02  (-0.1310526E-01)
 number of electron     326.0000052 magnetization 
 augmentation part        9.1670642 magnetization 

 Broyden mixing:
  rms(total) = 0.50535E-01    rms(broyden)= 0.50492E-01
  rms(prec ) = 0.54017E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4632
  2.3870  1.7735  0.9968  1.0794  1.0794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37867.09086952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.90604732
  PAW double counting   =     35120.12087723   -34450.67698493
  entropy T*S    EENTRO =         0.00319490
  eigenvalues    EBANDS =     -2573.52409290
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.73185940 eV

  energy without entropy =     -445.73505429  energy(sigma->0) =     -445.73292436


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




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



 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.3810380E-02  (-0.1999527E-02)
 number of electron     326.0000052 magnetization 
 augmentation part        9.1819435 magnetization 

 Broyden mixing:
  rms(total) = 0.17966E-01    rms(broyden)= 0.17952E-01
  rms(prec ) = 0.21436E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4657
  2.5537  1.9890  1.1605  0.9860  1.0525  1.0525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37866.19945521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.76471691
  PAW double counting   =     34957.94612845   -34288.38271605
  entropy T*S    EENTRO =         0.00318103
  eigenvalues    EBANDS =     -2574.39749339
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.73566978 eV

  energy without entropy =     -445.73885080  energy(sigma->0) =     -445.73673012


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




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



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.2478345E-02  (-0.6152437E-03)
 number of electron     326.0000053 magnetization 
 augmentation part        9.1845096 magnetization 

 Broyden mixing:
  rms(total) = 0.10881E-01    rms(broyden)= 0.10877E-01
  rms(prec ) = 0.13789E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4962
  2.7678  2.4420  0.9402  1.1079  1.1079  1.0540  1.0540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37869.43446104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.94802990
  PAW double counting   =     34963.23763572   -34293.67424561
  entropy T*S    EENTRO =         0.00317966
  eigenvalues    EBANDS =     -2571.34825526
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.73814812 eV

  energy without entropy =     -445.74132778  energy(sigma->0) =     -445.73920801


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




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



 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.2162957E-02  (-0.2750427E-03)
 number of electron     326.0000052 magnetization 
 augmentation part        9.1788517 magnetization 

 Broyden mixing:
  rms(total) = 0.62330E-02    rms(broyden)= 0.62268E-02
  rms(prec ) = 0.84417E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4215
  2.6797  2.2867  1.1116  1.0290  1.1159  1.1159  1.0168  1.0168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37871.50856394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.04043845
  PAW double counting   =     34945.46028017   -34275.88992247
  entropy T*S    EENTRO =         0.00317571
  eigenvalues    EBANDS =     -2569.37568750
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.74031108 eV

  energy without entropy =     -445.74348679  energy(sigma->0) =     -445.74136965


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




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



 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.9151213E-03  (-0.5229501E-04)
 number of electron     326.0000052 magnetization 
 augmentation part        9.1814030 magnetization 

 Broyden mixing:
  rms(total) = 0.44408E-02    rms(broyden)= 0.44387E-02
  rms(prec ) = 0.67081E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4116
  2.8251  2.2858  1.5771  1.1076  1.1076  0.9985  0.9985  0.9741  0.8306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37871.47090098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.03470370
  PAW double counting   =     34939.45774926   -34269.89048472
  entropy T*S    EENTRO =         0.00317582
  eigenvalues    EBANDS =     -2569.40543777
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.74122620 eV

  energy without entropy =     -445.74440202  energy(sigma->0) =     -445.74228481


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




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



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1944912E-02  (-0.3805623E-04)
 number of electron     326.0000052 magnetization 
 augmentation part        9.1806331 magnetization 

 Broyden mixing:
  rms(total) = 0.29251E-02    rms(broyden)= 0.29236E-02
  rms(prec ) = 0.45494E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5000
  3.3570  2.3574  2.3021  1.0240  1.0240  1.0767  1.0767  1.1246  0.8980  0.7596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37872.27142706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.06926079
  PAW double counting   =     34930.90942535   -34261.35249199
  entropy T*S    EENTRO =         0.00317529
  eigenvalues    EBANDS =     -2568.63108199
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.74317111 eV

  energy without entropy =     -445.74634640  energy(sigma->0) =     -445.74422954


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




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



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.2091238E-02  (-0.3275494E-04)
 number of electron     326.0000052 magnetization 
 augmentation part        9.1814644 magnetization 

 Broyden mixing:
  rms(total) = 0.24263E-02    rms(broyden)= 0.24251E-02
  rms(prec ) = 0.31477E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5356
  3.8621  2.5630  2.3796  0.9957  0.9957  1.0417  1.0417  1.0508  1.0508  1.0253
  0.8855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37872.59740314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.07556596
  PAW double counting   =     34922.30017306   -34252.74557568
  entropy T*S    EENTRO =         0.00317441
  eigenvalues    EBANDS =     -2568.31116546
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.74526235 eV

  energy without entropy =     -445.74843676  energy(sigma->0) =     -445.74632049


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




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



 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1090549E-02  (-0.2529910E-04)
 number of electron     326.0000052 magnetization 
 augmentation part        9.1832028 magnetization 

 Broyden mixing:
  rms(total) = 0.19423E-02    rms(broyden)= 0.19408E-02
  rms(prec ) = 0.23030E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5527
  4.2485  2.6255  2.3327  1.0611  1.0611  1.1908  1.1908  1.2198  0.9709  0.9709
  0.8804  0.8804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37872.48299505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.06849376
  PAW double counting   =     34924.59681616   -34255.03950330
  entropy T*S    EENTRO =         0.00317438
  eigenvalues    EBANDS =     -2568.42230735
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.74635290 eV

  energy without entropy =     -445.74952728  energy(sigma->0) =     -445.74741103


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




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



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.4825315E-03  (-0.8175310E-05)
 number of electron     326.0000052 magnetization 
 augmentation part        9.1829759 magnetization 

 Broyden mixing:
  rms(total) = 0.14657E-02    rms(broyden)= 0.14644E-02
  rms(prec ) = 0.16952E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6175
  5.0523  2.7359  2.3221  1.7687  1.0107  1.0107  1.2068  0.9927  0.9927  1.0566
  1.0566  0.9110  0.9110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37872.39780558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.06849107
  PAW double counting   =     34932.47236180   -34262.91347767
  entropy T*S    EENTRO =         0.00317431
  eigenvalues    EBANDS =     -2568.50954785
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.74683543 eV

  energy without entropy =     -445.75000974  energy(sigma->0) =     -445.74789353


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




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



 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2564712E-03  (-0.3104701E-05)
 number of electron     326.0000052 magnetization 
 augmentation part        9.1826799 magnetization 

 Broyden mixing:
  rms(total) = 0.92453E-03    rms(broyden)= 0.92424E-03
  rms(prec ) = 0.10787E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6995
  6.0725  3.0199  2.3639  2.3639  1.1041  1.1041  1.0112  1.0112  1.0356  1.0356
  0.9295  0.9295  0.9057  0.9057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37872.31291169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.06813943
  PAW double counting   =     34936.08332518   -34266.52504664
  entropy T*S    EENTRO =         0.00317450
  eigenvalues    EBANDS =     -2568.59374119
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.74709190 eV

  energy without entropy =     -445.75026641  energy(sigma->0) =     -445.74815007


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




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



 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1428800E-03  (-0.3553934E-05)
 number of electron     326.0000052 magnetization 
 augmentation part        9.1825237 magnetization 

 Broyden mixing:
  rms(total) = 0.68683E-03    rms(broyden)= 0.68593E-03
  rms(prec ) = 0.76615E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6654
  6.3239  3.0476  2.3817  2.3817  1.0223  1.0223  0.9755  0.9755  1.0263  1.0263
  1.1048  1.1048  0.9347  0.9347  0.7187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37872.16926617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.06586303
  PAW double counting   =     34938.26103246   -34268.70258158
  entropy T*S    EENTRO =         0.00317466
  eigenvalues    EBANDS =     -2568.73542567
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.74723478 eV

  energy without entropy =     -445.75040944  energy(sigma->0) =     -445.74829300


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




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



 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.3713642E-04  (-0.9403508E-06)
 number of electron     326.0000052 magnetization 
 augmentation part        9.1823125 magnetization 

 Broyden mixing:
  rms(total) = 0.53032E-03    rms(broyden)= 0.53012E-03
  rms(prec ) = 0.59083E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6789
  6.6972  3.0702  2.3872  2.3872  1.0657  1.0657  1.3390  1.3390  1.0154  1.0154
  0.9342  0.9342  0.9391  0.8642  0.9047  0.9047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37872.12265248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.06626310
  PAW double counting   =     34938.18643163   -34268.62812359
  entropy T*S    EENTRO =         0.00317466
  eigenvalues    EBANDS =     -2568.78233375
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.74727192 eV

  energy without entropy =     -445.75044658  energy(sigma->0) =     -445.74833014


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




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



 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.3565595E-04  (-0.6922272E-06)
 number of electron     326.0000052 magnetization 
 augmentation part        9.1823061 magnetization 

 Broyden mixing:
  rms(total) = 0.38897E-03    rms(broyden)= 0.38876E-03
  rms(prec ) = 0.43754E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6830
  7.1107  3.0509  2.4692  2.4692  1.4197  1.4197  0.9742  0.9742  1.0115  1.0115
  1.0660  1.0660  1.0584  0.9235  0.9235  0.8542  0.8081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37872.05020987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.06543112
  PAW double counting   =     34936.70037484   -34267.14156961
  entropy T*S    EENTRO =         0.00317465
  eigenvalues    EBANDS =     -2568.85447719
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.74730757 eV

  energy without entropy =     -445.75048222  energy(sigma->0) =     -445.74836579


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




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



 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.2552759E-04  (-0.2730621E-06)
 number of electron     326.0000052 magnetization 
 augmentation part        9.1822860 magnetization 

 Broyden mixing:
  rms(total) = 0.32680E-03    rms(broyden)= 0.32672E-03
  rms(prec ) = 0.36317E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7327
  7.3987  3.4348  2.6166  2.3201  2.3201  1.0452  1.0452  1.1906  1.1906  1.0192
  1.0192  0.9499  0.9499  1.0673  1.0673  0.9126  0.9126  0.7291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37871.99398122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.06533611
  PAW double counting   =     34935.57075102   -34266.01198228
  entropy T*S    EENTRO =         0.00317462
  eigenvalues    EBANDS =     -2568.91059985
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.74733310 eV

  energy without entropy =     -445.75050772  energy(sigma->0) =     -445.74839131


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




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



 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.2153369E-04  (-0.1859437E-06)
 number of electron     326.0000052 magnetization 
 augmentation part        9.1823135 magnetization 

 Broyden mixing:
  rms(total) = 0.12116E-03    rms(broyden)= 0.12103E-03
  rms(prec ) = 0.14548E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7423
  7.6537  3.7378  2.8793  2.3621  2.3621  1.0603  1.0603  1.1842  1.1842  0.9674
  0.9674  0.9969  0.9969  1.0679  1.0679  0.9287  0.9287  0.8728  0.8259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37871.92205277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.06476789
  PAW double counting   =     34934.79148510   -34265.23298744
  entropy T*S    EENTRO =         0.00317460
  eigenvalues    EBANDS =     -2568.98171052
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.74735464 eV

  energy without entropy =     -445.75052923  energy(sigma->0) =     -445.74841283


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




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



 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.1020759E-04  (-0.2824396E-06)
 number of electron     326.0000052 magnetization 
 augmentation part        9.1823268 magnetization 

 Broyden mixing:
  rms(total) = 0.22599E-03    rms(broyden)= 0.22584E-03
  rms(prec ) = 0.23855E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7354
  7.7723  4.1129  2.8762  2.3316  2.3316  1.0780  1.0780  1.1966  1.1966  1.2379
  1.2379  0.9595  0.9595  1.0143  1.0143  0.9137  0.9137  0.9246  0.8771  0.6815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37871.88342870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.06455047
  PAW double counting   =     34934.53625747   -34264.97779825
  entropy T*S    EENTRO =         0.00317458
  eigenvalues    EBANDS =     -2569.02008892
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.74736484 eV

  energy without entropy =     -445.75053943  energy(sigma->0) =     -445.74842304


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




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



 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3452864E-05  (-0.5372017E-07)
 number of electron     326.0000052 magnetization 
 augmentation part        9.1823268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23152.64809429
  -Hartree energ DENC   =    -37871.86624064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.06440969
  PAW double counting   =     34934.70945365   -34265.15075326
  entropy T*S    EENTRO =         0.00317458
  eigenvalues    EBANDS =     -2569.03738081
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.74736830 eV

  energy without entropy =     -445.75054288  energy(sigma->0) =     -445.74842649


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




 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 -89.2622       2 -89.3025       3 -89.2571       4 -89.2878       5 -89.5860
       6 -89.5431       7 -89.1837       8 -89.6181       9 -89.1762      10 -89.6119
      11 -91.4504      12 -89.2247      13 -89.2707      14 -89.2388      15 -89.3151
      16 -89.5760      17 -89.5506      18 -89.2998      19 -89.6149      20 -89.3046
      21 -89.6215      22 -89.2548      23 -89.3266      24 -89.2583      25 -89.2809
      26 -89.7462      27 -89.5295      28 -89.1479      29 -89.6180      30 -89.1664
      31 -89.6116      32 -89.2343      33 -89.2769      34 -89.2395      35 -89.3239
      36 -89.5031      37 -89.8115      38 -89.3292      39 -89.6064      40 -89.3588
      41 -89.6220      42 -91.3647      43 -76.8778      44 -76.4876      45 -76.4320
      46 -76.4360      47 -76.4395      48 -76.3698      49 -76.4340      50 -76.4348
      51 -76.4434      52 -76.4222      53 -76.4276      54 -76.4355      55 -76.4856
      56 -76.9005      57 -76.4409      58 -76.4311      59 -39.7170      60 -39.7492
      61 -39.7783      62 -39.6822      63 -40.3428      64 -39.7801      65 -39.7492
      66 -40.4541      67 -39.5869      68 -39.7571      69 -39.7783      70 -39.6760
      71 -39.7769      72 -39.7460      73 -39.6501      74 -71.0438      75 -81.6104
      76 -81.4838      77 -81.3250      78 -81.8128      79 -79.3614      80 -81.8404
 
 
 
 E-fermi :  -0.0245     XC(G=0):  -5.5337     alpha+bet : -5.7814


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2893      2.00000
      2     -26.1030      2.00000
      3     -25.8712      2.00000
      4     -25.5454      2.00000
      5     -25.3825      2.00000
      6     -23.6743      2.00000
      7     -21.2402      2.00000
      8     -21.1661      2.00000
      9     -21.1228      2.00000
     10     -20.9816      2.00000
     11     -20.8830      2.00000
     12     -20.7175      2.00000
     13     -20.6697      2.00000
     14     -20.6566      2.00000
     15     -20.6378      2.00000
     16     -20.6361      2.00000
     17     -20.6345      2.00000
     18     -20.6300      2.00000
     19     -20.6249      2.00000
     20     -20.1997      2.00000
     21     -20.1388      2.00000
     22     -20.1159      2.00000
     23     -16.5220      2.00000
     24     -11.8497      2.00000
     25     -11.2349      2.00000
     26     -11.0577      2.00000
     27     -10.7832      2.00000
     28     -10.7429      2.00000
     29     -10.5933      2.00000
     30     -10.3385      2.00000
     31     -10.2825      2.00000
     32     -10.1701      2.00000
     33     -10.0460      2.00000
     34      -9.8666      2.00000
     35      -9.8544      2.00000
     36      -9.7254      2.00000
     37      -9.7125      2.00000
     38      -9.6286      2.00000
     39      -9.6068      2.00000
     40      -9.5695      2.00000
     41      -9.4892      2.00000
     42      -9.3365      2.00000
     43      -9.1473      2.00000
     44      -9.1426      2.00000
     45      -9.0852      2.00000
     46      -9.0473      2.00000
     47      -8.9115      2.00000
     48      -8.8966      2.00000
     49      -8.8007      2.00000
     50      -8.6849      2.00000
     51      -8.6079      2.00000
     52      -8.5672      2.00000
     53      -8.3077      2.00000
     54      -8.2983      2.00000
     55      -8.1692      2.00000
     56      -8.1029      2.00000
     57      -8.0686      2.00000
     58      -7.9597      2.00000
     59      -7.8476      2.00000
     60      -7.7534      2.00000
     61      -7.7413      2.00000
     62      -7.5071      2.00000
     63      -7.4293      2.00000
     64      -7.3783      2.00000
     65      -7.3049      2.00000
     66      -7.2463      2.00000
     67      -7.1346      2.00000
     68      -7.1135      2.00000
     69      -7.0761      2.00000
     70      -6.7895      2.00000
     71      -6.6888      2.00000
     72      -6.6487      2.00000
     73      -6.5793      2.00000
     74      -6.5605      2.00000
     75      -6.4736      2.00000
     76      -6.4218      2.00000
     77      -6.3857      2.00000
     78      -6.3416      2.00000
     79      -6.3027      2.00000
     80      -6.2862      2.00000
     81      -6.2647      2.00000
     82      -6.2326      2.00000
     83      -6.0912      2.00000
     84      -6.0399      2.00000
     85      -6.0205      2.00000
     86      -5.8722      2.00000
     87      -5.8486      2.00000
     88      -5.7617      2.00000
     89      -5.6737      2.00000
     90      -5.6427      2.00000
     91      -5.4538      2.00000
     92      -5.3378      2.00000
     93      -5.3023      2.00000
     94      -5.1812      2.00000
     95      -5.1668      2.00000
     96      -5.1119      2.00000
     97      -5.0690      2.00000
     98      -5.0248      2.00000
     99      -4.9515      2.00000
    100      -4.7892      2.00000
    101      -4.7643      2.00000
    102      -4.6886      2.00000
    103      -4.5626      2.00000
    104      -4.5122      2.00000
    105      -4.4646      2.00000
    106      -4.4576      2.00000
    107      -4.4367      2.00000
    108      -4.3363      2.00000
    109      -4.2691      2.00000
    110      -4.2347      2.00000
    111      -4.1940      2.00000
    112      -4.1677      2.00000
    113      -4.1470      2.00000
    114      -4.1260      2.00000
    115      -4.1140      2.00000
    116      -4.0443      2.00000
    117      -4.0177      2.00000
    118      -4.0090      2.00000
    119      -3.9473      2.00000
    120      -3.8631      2.00000
    121      -3.8451      2.00000
    122      -3.6966      2.00000
    123      -3.6293      2.00000
    124      -3.5753      2.00000
    125      -3.5585      2.00000
    126      -3.4380      2.00000
    127      -3.4172      2.00000
    128      -3.3486      2.00000
    129      -3.2784      2.00000
    130      -3.2238      2.00000
    131      -3.2093      2.00000
    132      -3.1749      2.00000
    133      -3.0944      2.00000
    134      -3.0541      2.00000
    135      -3.0097      2.00000
    136      -2.9663      2.00000
    137      -2.9478      2.00000
    138      -2.6873      2.00000
    139      -2.6507      2.00000
    140      -2.5982      2.00000
    141      -2.2190      2.00000
    142      -2.1929      2.00000
    143      -2.0758      2.00000
    144      -1.9673      2.00000
    145      -1.8454      2.00000
    146      -1.8321      2.00000
    147      -1.7976      2.00000
    148      -1.7854      2.00000
    149      -1.7263      2.00000
    150      -1.7205      2.00000
    151      -1.6884      2.00000
    152      -1.6801      2.00000
    153      -1.6471      2.00000
    154      -1.6374      2.00000
    155      -1.4398      2.00000
    156      -1.3957      2.00000
    157      -1.3508      2.00000
    158      -1.2949      2.00000
    159      -1.1852      2.00000
    160      -0.9640      2.00000
    161      -0.8487      2.00000
    162      -0.5159      2.00280
    163      -0.1915      1.99704
    164       0.8052     -0.00000
    165       1.1413     -0.00000
    166       1.1586     -0.00000
    167       1.1788     -0.00000
    168       1.2049     -0.00000
    169       1.2149     -0.00000
    170       1.3463     -0.00000
    171       1.3664     -0.00000
    172       1.4088     -0.00000
    173       1.4579     -0.00000
    174       1.5145     -0.00000
    175       1.5374     -0.00000
    176       1.7177     -0.00000
    177       1.7380     -0.00000
    178       1.8847     -0.00000
    179       1.9651     -0.00000
    180       2.0311     -0.00000
    181       2.1770     -0.00000
    182       2.1879     -0.00000
    183       2.5594     -0.00000
    184       2.5735     -0.00000
    185       2.6635     -0.00000
    186       2.6791     -0.00000
    187       2.7707     -0.00000
    188       2.7731     -0.00000
    189       2.8643     -0.00000
    190       2.9269     -0.00000
    191       2.9502     -0.00000
    192       2.9777     -0.00000
    193       2.9858     -0.00000
    194       3.0041     -0.00000
    195       3.0411     -0.00000
    196       3.3274     -0.00000
    197       3.3352     -0.00000
    198       3.4129     -0.00000
    199       3.4787     -0.00000
    200       3.5879     -0.00000
    201       3.6583     -0.00000
    202       3.7061     -0.00000
    203       3.7228     -0.00000
    204       3.7508     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2814      2.00000
      2     -26.1161      2.00000
      3     -25.8632      2.00000
      4     -25.5457      2.00000
      5     -25.3822      2.00000
      6     -23.6734      2.00000
      7     -21.0792      2.00000
      8     -21.0635      2.00000
      9     -21.0091      2.00000
     10     -21.0081      2.00000
     11     -20.9762      2.00000
     12     -20.9749      2.00000
     13     -20.9735      2.00000
     14     -20.8853      2.00000
     15     -20.7195      2.00000
     16     -20.6232      2.00000
     17     -20.3189      2.00000
     18     -20.3184      2.00000
     19     -20.2981      2.00000
     20     -20.2792      2.00000
     21     -20.2776      2.00000
     22     -20.2445      2.00000
     23     -16.5208      2.00000
     24     -11.3488      2.00000
     25     -11.3132      2.00000
     26     -11.0207      2.00000
     27     -10.8581      2.00000
     28     -10.6902      2.00000
     29     -10.4706      2.00000
     30     -10.3673      2.00000
     31     -10.3554      2.00000
     32     -10.2930      2.00000
     33     -10.2319      2.00000
     34     -10.1395      2.00000
     35     -10.0662      2.00000
     36      -9.9992      2.00000
     37      -9.8460      2.00000
     38      -9.7812      2.00000
     39      -9.7538      2.00000
     40      -9.6942      2.00000
     41      -9.5544      2.00000
     42      -9.2124      2.00000
     43      -9.1868      2.00000
     44      -9.1307      2.00000
     45      -9.0122      2.00000
     46      -8.9655      2.00000
     47      -8.9585      2.00000
     48      -8.9192      2.00000
     49      -8.8399      2.00000
     50      -8.8373      2.00000
     51      -8.7090      2.00000
     52      -8.5730      2.00000
     53      -8.2721      2.00000
     54      -8.1671      2.00000
     55      -8.1273      2.00000
     56      -7.9545      2.00000
     57      -7.9413      2.00000
     58      -7.8929      2.00000
     59      -7.8288      2.00000
     60      -7.8168      2.00000
     61      -7.7016      2.00000
     62      -7.6182      2.00000
     63      -7.5231      2.00000
     64      -7.4355      2.00000
     65      -7.1732      2.00000
     66      -7.0585      2.00000
     67      -6.9770      2.00000
     68      -6.9744      2.00000
     69      -6.9565      2.00000
     70      -6.9457      2.00000
     71      -6.6598      2.00000
     72      -6.5875      2.00000
     73      -6.5070      2.00000
     74      -6.4148      2.00000
     75      -6.3467      2.00000
     76      -6.2985      2.00000
     77      -6.2630      2.00000
     78      -6.2012      2.00000
     79      -6.1665      2.00000
     80      -6.0866      2.00000
     81      -6.0526      2.00000
     82      -5.9491      2.00000
     83      -5.8178      2.00000
     84      -5.7309      2.00000
     85      -5.7028      2.00000
     86      -5.5534      2.00000
     87      -5.5048      2.00000
     88      -5.4908      2.00000
     89      -5.4107      2.00000
     90      -5.3932      2.00000
     91      -5.3783      2.00000
     92      -5.2741      2.00000
     93      -5.2671      2.00000
     94      -5.1133      2.00000
     95      -5.0732      2.00000
     96      -4.9475      2.00000
     97      -4.9193      2.00000
     98      -4.9050      2.00000
     99      -4.8367      2.00000
    100      -4.8283      2.00000
    101      -4.8105      2.00000
    102      -4.7866      2.00000
    103      -4.6669      2.00000
    104      -4.6356      2.00000
    105      -4.5688      2.00000
    106      -4.5158      2.00000
    107      -4.4617      2.00000
    108      -4.4291      2.00000
    109      -4.3939      2.00000
    110      -4.3633      2.00000
    111      -4.3486      2.00000
    112      -4.3014      2.00000
    113      -4.2673      2.00000
    114      -4.1790      2.00000
    115      -4.1297      2.00000
    116      -4.0697      2.00000
    117      -3.9611      2.00000
    118      -3.9481      2.00000
    119      -3.9151      2.00000
    120      -3.8961      2.00000
    121      -3.8246      2.00000
    122      -3.7930      2.00000
    123      -3.7001      2.00000
    124      -3.6355      2.00000
    125      -3.4805      2.00000
    126      -3.4734      2.00000
    127      -3.4583      2.00000
    128      -3.4491      2.00000
    129      -3.4368      2.00000
    130      -3.4146      2.00000
    131      -3.3437      2.00000
    132      -3.3246      2.00000
    133      -3.2159      2.00000
    134      -3.1716      2.00000
    135      -3.0359      2.00000
    136      -2.9849      2.00000
    137      -2.8961      2.00000
    138      -2.8544      2.00000
    139      -2.7809      2.00000
    140      -2.7656      2.00000
    141      -2.6142      2.00000
    142      -2.6054      2.00000
    143      -2.5824      2.00000
    144      -2.5757      2.00000
    145      -2.5432      2.00000
    146      -2.4478      2.00000
    147      -2.3915      2.00000
    148      -2.2743      2.00000
    149      -2.2177      2.00000
    150      -1.8244      2.00000
    151      -1.8053      2.00000
    152      -1.7488      2.00000
    153      -1.7278      2.00000
    154      -1.6943      2.00000
    155      -1.6744      2.00000
    156      -1.5546      2.00000
    157      -1.5116      2.00000
    158      -1.4548      2.00000
    159      -1.4370      2.00000
    160      -1.4146      2.00000
    161      -1.3653      2.00000
    162      -1.2424      2.00000
    163      -1.2225      2.00000
    164       0.8621     -0.00000
    165       0.8782     -0.00000
    166       1.2964     -0.00000
    167       1.3520     -0.00000
    168       1.4421     -0.00000
    169       2.0201     -0.00000
    170       2.0513     -0.00000
    171       2.0890     -0.00000
    172       2.1040     -0.00000
    173       2.1222     -0.00000
    174       2.1538     -0.00000
    175       2.3057     -0.00000
    176       2.3148     -0.00000
    177       2.4905     -0.00000
    178       2.5178     -0.00000
    179       2.6389     -0.00000
    180       2.6581     -0.00000
    181       2.7593     -0.00000
    182       2.7708     -0.00000
    183       2.8679     -0.00000
    184       2.8812     -0.00000
    185       2.8866     -0.00000
    186       2.8968     -0.00000
    187       2.9146     -0.00000
    188       2.9260     -0.00000
    189       3.0802     -0.00000
    190       3.1151     -0.00000
    191       3.1560     -0.00000
    192       3.1765     -0.00000
    193       3.3077     -0.00000
    194       3.3550     -0.00000
    195       3.8286     -0.00000
    196       3.8441     -0.00000
    197       3.8783     -0.00000
    198       3.8895     -0.00000
    199       3.9411     -0.00000
    200       3.9715     -0.00000
    201       3.9822     -0.00000
    202       3.9838     -0.00000
    203       4.0883     -0.00000
    204       4.1214     -0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -26.2888      2.00000
      2     -26.1026      2.00000
      3     -25.8706      2.00000
      4     -25.5450      2.00000
      5     -25.3822      2.00000
      6     -23.6738      2.00000
      7     -21.2390      2.00000
      8     -21.1491      2.00000
      9     -21.1407      2.00000
     10     -20.9856      2.00000
     11     -20.8804      2.00000
     12     -20.7184      2.00000
     13     -20.6696      2.00000
     14     -20.6565      2.00000
     15     -20.6373      2.00000
     16     -20.6357      2.00000
     17     -20.6350      2.00000
     18     -20.6301      2.00000
     19     -20.6225      2.00000
     20     -20.1774      2.00000
     21     -20.1593      2.00000
     22     -20.1163      2.00000
     23     -16.5219      2.00000
     24     -11.5999      2.00000
     25     -11.5820      2.00000
     26     -11.0874      2.00000
     27     -11.0281      2.00000
     28     -10.7765      2.00000
     29     -10.4858      2.00000
     30     -10.2681      2.00000
     31     -10.1557      2.00000
     32      -9.8395      2.00000
     33      -9.8288      2.00000
     34      -9.7718      2.00000
     35      -9.7233      2.00000
     36      -9.6994      2.00000
     37      -9.6675      2.00000
     38      -9.6045      2.00000
     39      -9.5996      2.00000
     40      -9.5854      2.00000
     41      -9.5778      2.00000
     42      -9.4872      2.00000
     43      -9.3415      2.00000
     44      -9.1718      2.00000
     45      -9.1689      2.00000
     46      -9.0630      2.00000
     47      -9.0384      2.00000
     48      -8.9648      2.00000
     49      -8.7810      2.00000
     50      -8.7480      2.00000
     51      -8.7313      2.00000
     52      -8.6814      2.00000
     53      -8.2881      2.00000
     54      -8.2770      2.00000
     55      -8.2078      2.00000
     56      -8.1465      2.00000
     57      -8.0707      2.00000
     58      -7.9333      2.00000
     59      -7.7866      2.00000
     60      -7.7544      2.00000
     61      -7.7209      2.00000
     62      -7.7126      2.00000
     63      -7.6425      2.00000
     64      -7.3996      2.00000
     65      -7.2847      2.00000
     66      -7.2302      2.00000
     67      -7.0514      2.00000
     68      -7.0141      2.00000
     69      -6.7439      2.00000
     70      -6.7262      2.00000
     71      -6.6408      2.00000
     72      -6.5842      2.00000
     73      -6.4678      2.00000
     74      -6.4137      2.00000
     75      -6.3560      2.00000
     76      -6.3191      2.00000
     77      -6.2928      2.00000
     78      -6.2885      2.00000
     79      -6.2804      2.00000
     80      -6.2703      2.00000
     81      -6.2290      2.00000
     82      -6.2077      2.00000
     83      -6.1351      2.00000
     84      -6.0768      2.00000
     85      -5.9906      2.00000
     86      -5.9408      2.00000
     87      -5.9147      2.00000
     88      -5.7261      2.00000
     89      -5.6557      2.00000
     90      -5.6343      2.00000
     91      -5.6252      2.00000
     92      -5.4650      2.00000
     93      -5.3501      2.00000
     94      -5.2906      2.00000
     95      -5.1590      2.00000
     96      -5.0137      2.00000
     97      -4.9291      2.00000
     98      -4.9170      2.00000
     99      -4.8786      2.00000
    100      -4.8714      2.00000
    101      -4.8624      2.00000
    102      -4.8533      2.00000
    103      -4.7464      2.00000
    104      -4.6913      2.00000
    105      -4.6515      2.00000
    106      -4.5871      2.00000
    107      -4.5135      2.00000
    108      -4.4730      2.00000
    109      -4.3446      2.00000
    110      -4.2874      2.00000
    111      -4.2603      2.00000
    112      -4.2407      2.00000
    113      -4.2350      2.00000
    114      -4.1761      2.00000
    115      -4.0811      2.00000
    116      -4.0423      2.00000
    117      -4.0056      2.00000
    118      -3.9844      2.00000
    119      -3.9378      2.00000
    120      -3.9211      2.00000
    121      -3.8647      2.00000
    122      -3.8291      2.00000
    123      -3.6472      2.00000
    124      -3.5713      2.00000
    125      -3.4373      2.00000
    126      -3.4156      2.00000
    127      -3.1323      2.00000
    128      -3.1021      2.00000
    129      -3.0854      2.00000
    130      -3.0640      2.00000
    131      -2.9707      2.00000
    132      -2.9582      2.00000
    133      -2.9242      2.00000
    134      -2.9188      2.00000
    135      -2.9100      2.00000
    136      -2.8694      2.00000
    137      -2.6839      2.00000
    138      -2.6473      2.00000
    139      -2.6299      2.00000
    140      -2.4558      2.00000
    141      -2.4321      2.00000
    142      -2.3678      2.00000
    143      -2.2882      2.00000
    144      -2.2429      2.00000
    145      -2.2242      2.00000
    146      -2.1743      2.00000
    147      -2.1530      2.00000
    148      -1.7835      2.00000
    149      -1.7492      2.00000
    150      -1.7279      2.00000
    151      -1.7137      2.00000
    152      -1.6176      2.00000
    153      -1.6026      2.00000
    154      -1.4652      2.00000
    155      -1.4360      2.00000
    156      -1.1826      2.00000
    157      -1.1579      2.00000
    158      -1.0972      2.00000
    159      -1.0880      2.00000
    160      -0.7608      2.00000
    161      -0.7139      2.00001
    162      -0.6682      2.00005
    163      -0.6491      2.00009
    164       0.8262     -0.00000
    165       0.8993     -0.00000
    166       1.3692     -0.00000
    167       1.4487     -0.00000
    168       1.4711     -0.00000
    169       1.5166     -0.00000
    170       1.5243     -0.00000
    171       1.5337     -0.00000
    172       1.5680     -0.00000
    173       1.5962     -0.00000
    174       1.5996     -0.00000
    175       1.6341     -0.00000
    176       1.6385     -0.00000
    177       1.6873     -0.00000
    178       1.7025     -0.00000
    179       1.9560     -0.00000
    180       2.0014     -0.00000
    181       2.1317     -0.00000
    182       2.1745     -0.00000
    183       2.2583     -0.00000
    184       2.2846     -0.00000
    185       2.3361     -0.00000
    186       2.3739     -0.00000
    187       2.4688     -0.00000
    188       2.5186     -0.00000
    189       2.5968     -0.00000
    190       2.6156     -0.00000
    191       2.8452     -0.00000
    192       2.9280     -0.00000
    193       2.9484     -0.00000
    194       2.9569     -0.00000
    195       2.9932     -0.00000
    196       3.0155     -0.00000
    197       3.0759     -0.00000
    198       3.0993     -0.00000
    199       3.4500     -0.00000
    200       3.5072     -0.00000
    201       3.6091     -0.00000
    202       3.6535     -0.00000
    203       3.6779     -0.00000
    204       3.7007     -0.00000

 k-point     4 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -26.2817      2.00000
      2     -26.1160      2.00000
      3     -25.8632      2.00000
      4     -25.5461      2.00000
      5     -25.3826      2.00000
      6     -23.6736      2.00000
      7     -21.0790      2.00000
      8     -21.0604      2.00000
      9     -20.9961      2.00000
     10     -20.9945      2.00000
     11     -20.9915      2.00000
     12     -20.9890      2.00000
     13     -20.9806      2.00000
     14     -20.8831      2.00000
     15     -20.7207      2.00000
     16     -20.6206      2.00000
     17     -20.3058      2.00000
     18     -20.3038      2.00000
     19     -20.2984      2.00000
     20     -20.2926      2.00000
     21     -20.2894      2.00000
     22     -20.2446      2.00000
     23     -16.5208      2.00000
     24     -11.1737      2.00000
     25     -11.1453      2.00000
     26     -11.0699      2.00000
     27     -11.0500      2.00000
     28     -10.8924      2.00000
     29     -10.7277      2.00000
     30     -10.5210      2.00000
     31     -10.5168      2.00000
     32     -10.4005      2.00000
     33     -10.1558      2.00000
     34      -9.9656      2.00000
     35      -9.9514      2.00000
     36      -9.8636      2.00000
     37      -9.6481      2.00000
     38      -9.4147      2.00000
     39      -9.3758      2.00000
     40      -9.3437      2.00000
     41      -9.3345      2.00000
     42      -9.3102      2.00000
     43      -9.2950      2.00000
     44      -9.2886      2.00000
     45      -9.2206      2.00000
     46      -9.0079      2.00000
     47      -8.9872      2.00000
     48      -8.9200      2.00000
     49      -8.8489      2.00000
     50      -8.8254      2.00000
     51      -8.8214      2.00000
     52      -8.7991      2.00000
     53      -8.6709      2.00000
     54      -8.5323      2.00000
     55      -8.2639      2.00000
     56      -7.8901      2.00000
     57      -7.7904      2.00000
     58      -7.7284      2.00000
     59      -7.7096      2.00000
     60      -7.6776      2.00000
     61      -7.6664      2.00000
     62      -7.6631      2.00000
     63      -7.6517      2.00000
     64      -7.5624      2.00000
     65      -7.4398      2.00000
     66      -7.4020      2.00000
     67      -6.7578      2.00000
     68      -6.6752      2.00000
     69      -6.6156      2.00000
     70      -6.5459      2.00000
     71      -6.4985      2.00000
     72      -6.4586      2.00000
     73      -6.4304      2.00000
     74      -6.3919      2.00000
     75      -6.3345      2.00000
     76      -6.3296      2.00000
     77      -6.2855      2.00000
     78      -6.2345      2.00000
     79      -6.1842      2.00000
     80      -6.1144      2.00000
     81      -6.0801      2.00000
     82      -5.9945      2.00000
     83      -5.9733      2.00000
     84      -5.9427      2.00000
     85      -5.8462      2.00000
     86      -5.7296      2.00000
     87      -5.6880      2.00000
     88      -5.6310      2.00000
     89      -5.5636      2.00000
     90      -5.3955      2.00000
     91      -5.3807      2.00000
     92      -5.2518      2.00000
     93      -5.1226      2.00000
     94      -5.0950      2.00000
     95      -5.0181      2.00000
     96      -5.0112      2.00000
     97      -4.9845      2.00000
     98      -4.9546      2.00000
     99      -4.8619      2.00000
    100      -4.7957      2.00000
    101      -4.6900      2.00000
    102      -4.6557      2.00000
    103      -4.6311      2.00000
    104      -4.6158      2.00000
    105      -4.6084      2.00000
    106      -4.5738      2.00000
    107      -4.5521      2.00000
    108      -4.5107      2.00000
    109      -4.4626      2.00000
    110      -4.3882      2.00000
    111      -4.3654      2.00000
    112      -4.2879      2.00000
    113      -4.1444      2.00000
    114      -3.9475      2.00000
    115      -3.8525      2.00000
    116      -3.8143      2.00000
    117      -3.8042      2.00000
    118      -3.7996      2.00000
    119      -3.7652      2.00000
    120      -3.7228      2.00000
    121      -3.6194      2.00000
    122      -3.6038      2.00000
    123      -3.5720      2.00000
    124      -3.5674      2.00000
    125      -3.5498      2.00000
    126      -3.5152      2.00000
    127      -3.5000      2.00000
    128      -3.4849      2.00000
    129      -3.4370      2.00000
    130      -3.4208      2.00000
    131      -3.4125      2.00000
    132      -3.4056      2.00000
    133      -3.3393      2.00000
    134      -3.3086      2.00000
    135      -3.1402      2.00000
    136      -3.1371      2.00000
    137      -3.1121      2.00000
    138      -3.1041      2.00000
    139      -2.8961      2.00000
    140      -2.8256      2.00000
    141      -2.8147      2.00000
    142      -2.7784      2.00000
    143      -2.5846      2.00000
    144      -2.4293      2.00000
    145      -2.4168      2.00000
    146      -2.3576      2.00000
    147      -2.3460      2.00000
    148      -2.0982      2.00000
    149      -2.0577      2.00000
    150      -2.0178      2.00000
    151      -1.9845      2.00000
    152      -1.9641      2.00000
    153      -1.9477      2.00000
    154      -1.9164      2.00000
    155      -1.8935      2.00000
    156      -1.4578      2.00000
    157      -1.4216      2.00000
    158      -1.3557      2.00000
    159      -1.3337      2.00000
    160      -1.2676      2.00000
    161      -1.2427      2.00000
    162      -1.2262      2.00000
    163      -1.2030      2.00000
    164       1.3641     -0.00000
    165       1.6365     -0.00000
    166       1.6702     -0.00000
    167       1.6868     -0.00000
    168       1.7011     -0.00000
    169       1.7060     -0.00000
    170       1.7182     -0.00000
    171       1.7229     -0.00000
    172       1.7392     -0.00000
    173       1.8351     -0.00000
    174       1.8569     -0.00000
    175       1.8937     -0.00000
    176       1.9028     -0.00000
    177       2.2677     -0.00000
    178       2.2784     -0.00000
    179       2.2959     -0.00000
    180       2.3089     -0.00000
    181       2.6207     -0.00000
    182       2.6252     -0.00000
    183       2.6336     -0.00000
    184       2.6564     -0.00000
    185       3.1514     -0.00000
    186       3.1584     -0.00000
    187       3.2092     -0.00000
    188       3.2199     -0.00000
    189       3.2330     -0.00000
    190       3.2509     -0.00000
    191       3.2780     -0.00000
    192       3.3619     -0.00000
    193       3.6243     -0.00000
    194       3.6545     -0.00000
    195       3.6609     -0.00000
    196       3.6758     -0.00000
    197       3.7700     -0.00000
    198       3.8167     -0.00000
    199       3.8263     -0.00000
    200       3.8476     -0.00000
    201       4.2542     -0.00000
    202       4.2808     -0.00000
    203       4.2971     -0.00000
    204       4.3060     -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
 19.124  26.685   0.002   0.001   0.000   0.003   0.001   0.000
 26.685  37.241   0.002   0.001   0.000   0.004   0.001   0.000
  0.002   0.002   4.285  -0.000  -0.000   7.990  -0.001  -0.000
  0.001   0.001  -0.000   4.285  -0.000  -0.001   7.990  -0.000
  0.000   0.000  -0.000  -0.000   4.285  -0.000  -0.000   7.990
  0.003   0.004   7.990  -0.001  -0.000  14.909  -0.001  -0.000
  0.001   0.001  -0.001   7.990  -0.000  -0.001  14.909  -0.000
  0.000   0.000  -0.000  -0.000   7.990  -0.000  -0.000  14.908
 total augmentation occupancy for first ion, spin component:           1
  5.526  -2.060  -0.007   0.031  -0.001   0.006  -0.009   0.000
 -2.060   0.880  -0.014  -0.031   0.001   0.001   0.007  -0.000
 -0.007  -0.014   2.958   0.007   0.006  -0.661   0.003  -0.002
  0.031  -0.031   0.007   2.890   0.007   0.003  -0.648  -0.002
 -0.001   0.001   0.006   0.007   2.896  -0.002  -0.002  -0.641
  0.006   0.001  -0.661   0.003  -0.002   0.156  -0.001   0.001
 -0.009   0.007   0.003  -0.648  -0.002  -0.001   0.153   0.001
  0.000  -0.000  -0.002  -0.002  -0.641   0.001   0.001   0.151


------------------------ 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   29345.76292-34724.04664 28530.86617    64.35817   -19.78004   -73.38099
  Hartree 33744.72845-28459.88064 32586.95076     5.22507    23.06408    -2.63194
  E(xc)   -1328.79770 -1329.96962 -1327.75749     0.25434    -0.09365    -0.24841
  Local  -67346.11139 58920.62607-65353.54153   -62.25714   -14.69331    55.79960
  n-local   904.13014   906.49448   905.07477     1.63103    -2.92919    -0.57310
  augment   -25.37513   -20.32433   -22.25364    -1.10348     1.07032     2.93358
  Kinetic  4561.15926  4542.90404  4516.84862    -8.37087    12.71176    17.58218
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total        0.0532087    -19.6399775    -19.2556791     -0.2628717     -0.6500269     -0.5190855
  in kB        0.0405321    -14.9608942    -14.6681521     -0.2002444     -0.4951627     -0.3954171
  external PRESSURE =      -9.8628381 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
 -----------------------------------------------------------------------------------------------
   -.174E+00 0.143E+03 0.314E+01   0.161E+00 -.144E+03 -.336E+01   0.872E-02 0.604E+00 0.250E+00   -.209E-05 -.101E-03 0.310E-04
   -.785E-01 0.849E+02 -.228E+01   0.462E-01 -.853E+02 0.173E+01   0.324E-01 0.387E+00 0.524E+00   -.146E-05 -.255E-04 -.102E-04
   -.170E+00 0.144E+03 -.243E+01   0.134E+00 -.144E+03 0.271E+01   0.351E-01 0.544E+00 -.300E+00   -.789E-06 -.119E-03 0.101E-04
   0.402E+00 0.893E+02 0.233E-01   -.463E+00 -.890E+02 0.150E+00   0.451E-01 -.245E+00 -.161E+00   -.297E-05 -.252E-04 0.608E-05
   0.153E+00 -.321E+02 0.531E+02   0.504E+00 0.315E+02 -.553E+02   -.684E+00 0.480E+00 0.217E+01   0.158E-04 -.475E-04 -.184E-05
   0.128E+02 -.390E+02 -.286E+02   -.128E+02 0.374E+02 0.305E+02   0.354E-01 0.151E+01 -.193E+01   0.958E-05 -.123E-04 0.750E-04
   -.832E+00 0.262E+02 0.231E+01   0.834E+00 -.260E+02 -.261E+01   -.107E-02 -.318E+00 0.339E+00   -.739E-05 0.400E-04 -.784E-05
   -.271E+01 0.211E+03 0.511E+02   0.270E+01 -.210E+03 -.528E+02   0.100E-01 -.112E+01 0.163E+01   0.223E-06 0.521E-04 -.129E-03
   0.225E+01 0.292E+02 0.101E+00   -.215E+01 -.286E+02 0.331E+00   -.871E-01 -.635E+00 -.481E+00   0.187E-05 0.388E-04 0.624E-05
   -.265E+01 0.213E+03 -.494E+02   0.265E+01 -.212E+03 0.510E+02   -.969E-03 -.136E+01 -.164E+01   0.117E-05 -.291E-04 -.479E-04
   -.210E+00 -.335E+03 0.235E+02   0.141E+01 0.333E+03 -.251E+02   -.113E+01 0.147E+01 0.165E+01   -.821E-04 -.168E-03 0.173E-03
   -.362E+00 0.143E+03 0.309E+01   0.332E+00 -.144E+03 -.323E+01   0.302E-01 0.233E+00 0.163E+00   -.199E-05 -.489E-04 -.273E-04
   -.276E+00 0.892E+02 0.157E+00   0.301E+00 -.888E+02 -.378E+00   -.357E-01 -.474E+00 0.180E+00   -.282E-05 -.450E-05 -.140E-05
   -.193E+00 0.142E+03 -.417E+01   0.146E+00 -.142E+03 0.422E+01   0.339E-01 0.315E+00 -.931E-01   -.100E-05 -.355E-04 -.148E-04
   0.216E+00 0.829E+02 0.229E+01   -.272E+00 -.832E+02 -.167E+01   0.554E-01 0.315E+00 -.541E+00   -.196E-05 -.665E-05 0.554E-05
   -.449E+01 -.464E+02 0.338E+02   0.460E+01 0.452E+02 -.356E+02   -.957E-01 0.115E+01 0.189E+01   -.704E-05 -.106E-05 -.495E-04
   0.146E+02 -.267E+02 -.409E+02   -.145E+02 0.269E+02 0.434E+02   -.830E-01 -.379E+00 -.261E+01   -.128E-05 0.706E-05 -.284E-04
   -.552E+00 0.272E+02 0.883E+00   0.689E+00 -.266E+02 -.100E+01   -.143E+00 -.566E+00 0.166E+00   0.465E-05 0.848E-04 0.538E-05
   -.274E+01 0.214E+03 0.498E+02   0.274E+01 -.212E+03 -.514E+02   0.885E-02 -.136E+01 0.166E+01   -.359E-05 0.721E-04 0.979E-04
   0.251E+01 0.218E+02 -.370E+01   -.253E+01 -.215E+02 0.375E+01   0.751E-02 -.256E+00 -.540E-01   -.351E-05 0.873E-04 -.930E-05
   -.260E+01 0.212E+03 -.515E+02   0.262E+01 -.211E+03 0.532E+02   -.147E-01 -.110E+01 -.173E+01   0.723E-06 0.131E-03 0.659E-04
   -.281E+00 0.144E+03 0.297E+01   0.257E+00 -.144E+03 -.326E+01   0.361E-01 0.549E+00 0.321E+00   0.107E-05 -.994E-04 0.294E-04
   0.497E-02 0.861E+02 -.155E+01   -.341E-02 -.864E+02 0.111E+01   0.114E-01 0.350E+00 0.367E+00   0.245E-05 -.280E-04 -.101E-04
   -.365E+00 0.143E+03 -.248E+01   0.345E+00 -.144E+03 0.276E+01   0.259E-01 0.552E+00 -.310E+00   -.943E-06 -.118E-03 0.856E-05
   -.199E+00 0.891E+02 -.733E-01   0.308E+00 -.888E+02 0.220E+00   -.853E-01 -.315E+00 -.133E+00   0.216E-05 -.208E-04 0.399E-05
   -.425E+01 -.131E+01 0.472E+02   0.433E+01 -.627E+00 -.507E+02   -.859E-01 0.185E+01 0.336E+01   -.108E-04 0.130E-04 0.902E-05
   -.870E+01 -.410E+02 -.323E+02   0.869E+01 0.396E+02 0.341E+02   -.603E-01 0.135E+01 -.179E+01   -.721E-05 -.349E-04 0.738E-04
   0.108E+01 0.315E+02 0.838E+00   -.101E+01 -.307E+02 -.145E+01   -.637E-01 -.719E+00 0.609E+00   0.906E-05 0.461E-04 -.636E-05
   -.263E+01 0.212E+03 0.510E+02   0.263E+01 -.210E+03 -.527E+02   0.645E-02 -.114E+01 0.165E+01   0.117E-05 0.497E-04 -.130E-03
   -.196E+01 0.289E+02 -.132E+01   0.190E+01 -.284E+02 0.169E+01   0.430E-01 -.492E+00 -.353E+00   -.138E-05 0.367E-04 0.172E-06
   -.276E+01 0.213E+03 -.494E+02   0.275E+01 -.212E+03 0.511E+02   0.177E-01 -.133E+01 -.164E+01   -.567E-06 -.880E-05 -.301E-04
   -.234E+00 0.143E+03 0.322E+01   0.201E+00 -.144E+03 -.333E+01   0.379E-01 0.288E+00 0.146E+00   0.127E-05 -.524E-04 -.270E-04
   0.411E+00 0.894E+02 0.653E+00   -.401E+00 -.891E+02 -.783E+00   0.858E-03 -.318E+00 0.110E+00   0.339E-05 -.687E-05 0.171E-05
   -.309E+00 0.142E+03 -.395E+01   0.309E+00 -.143E+03 0.401E+01   0.109E-01 0.357E+00 -.962E-01   -.355E-06 -.359E-04 -.136E-04
   -.304E+00 0.845E+02 0.208E+01   0.343E+00 -.849E+02 -.143E+01   -.360E-01 0.384E+00 -.592E+00   0.124E-05 -.682E-05 0.770E-05
   0.846E+01 -.354E+02 0.306E+02   -.897E+01 0.340E+02 -.325E+02   0.444E+00 0.140E+01 0.186E+01   0.204E-04 0.100E-03 0.206E-04
   -.784E+01 -.922E+01 -.459E+02   0.802E+01 0.702E+01 0.497E+02   -.184E+00 0.218E+01 -.375E+01   0.132E-04 -.294E-03 0.213E-03
   0.103E+01 0.313E+02 -.463E+00   -.108E+01 -.309E+02 0.393E+00   0.547E-01 -.247E+00 0.891E-01   -.239E-05 0.820E-04 0.684E-05
   -.275E+01 0.214E+03 0.498E+02   0.274E+01 -.213E+03 -.515E+02   0.174E-01 -.139E+01 0.163E+01   0.587E-07 0.528E-04 0.109E-03
   -.208E+01 0.278E+02 -.166E+01   0.207E+01 -.277E+02 0.153E+01   0.336E-01 -.140E+00 0.700E-01   0.346E-05 0.679E-04 -.730E-06
   -.271E+01 0.212E+03 -.515E+02   0.270E+01 -.211E+03 0.532E+02   0.195E-01 -.112E+01 -.169E+01   -.306E-05 0.130E-03 0.629E-04
   0.108E+02 -.328E+03 -.529E+02   -.115E+02 0.327E+03 0.530E+02   0.668E+00 0.113E+01 -.428E-01   0.235E-04 0.202E-03 -.109E-03
   -.429E+01 -.181E+03 0.171E+02   0.602E+01 0.171E+03 -.352E+00   -.170E+01 0.101E+02 -.167E+02   -.982E-04 0.150E-03 -.211E-04
   0.227E+01 -.449E+03 0.113E+01   0.199E+02 0.470E+03 0.617E+01   -.222E+02 -.212E+02 -.734E+01   0.515E-04 -.316E-03 0.196E-03
   0.258E+02 0.625E+03 0.501E+02   -.494E+02 -.646E+03 -.566E+02   0.236E+02 0.209E+02 0.649E+01   0.375E-04 0.532E-03 -.382E-03
   0.262E+02 0.626E+03 -.499E+02   -.499E+02 -.647E+03 0.566E+02   0.238E+02 0.209E+02 -.671E+01   0.251E-04 0.521E-04 0.708E-04
   -.631E+01 -.437E+03 0.132E+02   0.289E+02 0.458E+03 -.202E+02   -.226E+02 -.204E+02 0.700E+01   0.983E-04 -.186E-03 -.186E-03
   -.215E+02 -.360E+03 -.882E+02   0.565E+02 0.367E+03 0.852E+02   -.352E+02 -.763E+01 0.287E+01   0.106E-03 -.767E-04 -.143E-03
   0.261E+02 0.626E+03 0.505E+02   -.499E+02 -.647E+03 -.571E+02   0.237E+02 0.209E+02 0.663E+01   -.444E-05 0.198E-03 0.258E-03
   0.259E+02 0.621E+03 -.505E+02   -.495E+02 -.642E+03 0.567E+02   0.236E+02 0.205E+02 -.619E+01   0.248E-04 0.703E-03 0.589E-04
   0.224E+02 -.294E+03 0.416E+02   -.491E+02 0.291E+03 -.177E+02   0.269E+02 0.265E+01 -.239E+02   0.732E-04 -.115E-03 0.751E-04
   -.489E+02 -.448E+03 -.129E+02   0.703E+02 0.470E+03 0.199E+02   -.214E+02 -.218E+02 -.701E+01   -.559E-04 -.284E-03 0.130E-03
   0.258E+02 0.625E+03 0.502E+02   -.493E+02 -.646E+03 -.567E+02   0.235E+02 0.209E+02 0.647E+01   0.337E-04 0.562E-03 -.385E-03
   0.260E+02 0.626E+03 -.499E+02   -.497E+02 -.647E+03 0.566E+02   0.237E+02 0.209E+02 -.668E+01   0.914E-05 0.423E-04 0.764E-04
   -.406E+02 -.460E+03 0.850E+01   0.627E+02 0.481E+03 -.151E+02   -.221E+02 -.210E+02 0.665E+01   -.262E-04 -.296E-03 -.227E-03
   0.280E+01 -.196E+03 -.352E+02   -.649E+01 0.186E+03 0.196E+02   0.366E+01 0.971E+01 0.157E+02   0.283E-04 0.152E-03 0.912E-04
   0.260E+02 0.626E+03 0.506E+02   -.498E+02 -.647E+03 -.572E+02   0.238E+02 0.209E+02 0.663E+01   -.152E-04 0.228E-03 0.262E-03
   0.259E+02 0.623E+03 -.506E+02   -.495E+02 -.643E+03 0.568E+02   0.236E+02 0.207E+02 -.622E+01   0.159E-04 0.724E-03 0.543E-04
   0.402E+02 -.840E+02 0.334E+02   -.452E+02 0.848E+02 -.379E+02   0.506E+01 -.789E+00 0.460E+01   -.794E-07 -.754E-04 -.242E-05
   -.412E+02 0.109E+03 -.312E+02   0.465E+02 -.110E+03 0.359E+02   -.527E+01 0.774E+00 -.470E+01   0.136E-04 0.119E-03 -.310E-04
   -.416E+02 0.110E+03 0.315E+02   0.469E+02 -.111E+03 -.362E+02   -.529E+01 0.831E+00 0.473E+01   0.149E-04 0.281E-04 0.130E-04
   0.430E+02 -.851E+02 -.284E+02   -.481E+02 0.860E+02 0.328E+02   0.520E+01 -.101E+01 -.444E+01   0.100E-03 -.728E-04 -.819E-04
   0.540E+02 -.106E+03 -.147E+01   -.602E+02 0.110E+03 -.753E+00   0.634E+01 -.449E+01 0.228E+01   -.425E-04 -.793E-05 -.491E-04
   -.416E+02 0.110E+03 -.313E+02   0.469E+02 -.110E+03 0.360E+02   -.529E+01 0.828E+00 -.472E+01   0.759E-05 0.387E-04 0.481E-04
   -.411E+02 0.109E+03 0.307E+02   0.464E+02 -.110E+03 -.354E+02   -.526E+01 0.828E+00 0.468E+01   -.486E-05 0.124E-03 -.157E-04
   -.396E+02 -.119E+03 0.307E+02   0.447E+02 0.125E+03 -.317E+02   -.530E+01 -.595E+01 0.965E+00   0.986E-04 0.255E-04 0.258E-04
   0.361E+02 -.801E+02 0.316E+02   -.411E+02 0.808E+02 -.360E+02   0.500E+01 -.709E+00 0.444E+01   -.491E-04 -.582E-04 -.444E-04
   -.413E+02 0.109E+03 -.311E+02   0.466E+02 -.110E+03 0.358E+02   -.528E+01 0.806E+00 -.470E+01   0.133E-04 0.114E-03 -.305E-04
   -.416E+02 0.109E+03 0.314E+02   0.469E+02 -.110E+03 -.362E+02   -.529E+01 0.821E+00 0.473E+01   0.314E-04 0.252E-04 -.367E-05
   0.353E+02 -.834E+02 -.332E+02   -.404E+02 0.842E+02 0.377E+02   0.502E+01 -.784E+00 -.455E+01   0.570E-05 -.702E-04 -.327E-04
   -.416E+02 0.109E+03 -.314E+02   0.469E+02 -.110E+03 0.361E+02   -.529E+01 0.815E+00 -.473E+01   -.108E-04 0.355E-04 0.305E-04
   -.411E+02 0.109E+03 0.308E+02   0.464E+02 -.110E+03 -.355E+02   -.526E+01 0.804E+00 0.468E+01   -.134E-04 0.128E-03 -.112E-04
   0.126E+02 -.410E+02 0.368E+01   -.123E+02 0.338E+02 -.512E+01   -.308E+00 0.777E+01 0.155E+01   0.136E-04 -.829E-04 -.959E-05
   0.969E+02 -.476E+03 -.635E+02   -.111E+03 0.481E+03 0.758E+02   0.138E+02 -.444E+01 -.125E+02   -.150E-03 -.597E-03 0.116E-03
   -.236E+03 -.757E+03 -.116E+03   0.280E+03 0.773E+03 0.109E+03   -.441E+02 -.159E+02 0.672E+01   -.255E-04 -.869E-03 -.144E-03
   0.209E+02 -.793E+03 0.357E+03   -.168E+02 0.814E+03 -.403E+03   -.395E+01 -.202E+02 0.460E+02   0.663E-04 -.923E-03 0.540E-03
   0.686E+02 -.792E+03 -.343E+03   -.850E+02 0.814E+03 0.384E+03   0.165E+02 -.218E+02 -.414E+02   -.117E-03 -.933E-03 -.314E-03
   0.189E+03 -.763E+03 0.947E+01   -.230E+03 0.777E+03 0.527E+01   0.409E+02 -.140E+02 -.147E+02   0.883E-04 -.790E-03 0.193E-03
   0.509E+02 -.799E+03 -.707E+02   -.530E+02 0.849E+03 0.808E+02   0.203E+01 -.513E+02 -.102E+02   0.116E-03 -.369E-03 -.117E-03
   -.223E+03 -.890E+03 0.278E+03   0.251E+03 0.911E+03 -.303E+03   -.286E+02 -.211E+02 0.246E+02   -.117E-03 -.982E-03 0.195E-03
 -----------------------------------------------------------------------------------------------
   -.688E+02 0.489E+02 0.181E+02   0.000E+00 -.159E-11 0.171E-12   0.689E+02 -.489E+02 -.181E+02   0.311E-03 -.316E-02 0.572E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.50459      7.78971      0.68783        -0.004930      0.015159      0.031334
      6.50838      9.75542      4.81505        -0.000334     -0.019482     -0.024853
      0.75689      7.78471      2.08860        -0.001580      0.005360     -0.025135
      0.75491      9.71592      3.44721        -0.016374     -0.007743      0.011380
      6.55170     13.67553      4.73244        -0.027577     -0.082547     -0.077705
      0.77596     13.59527      3.33088         0.028222     -0.032963      0.024375
      6.51427     11.63545      0.68355         0.000291     -0.052902      0.031999
      6.47668      5.81576      4.79007         0.003263     -0.001134      0.002460
      0.75182     11.61280      2.07070         0.017641     -0.030390     -0.048817
      0.72841      5.79773      3.40513        -0.001036      0.004569     -0.005660
      2.53648     16.60895      5.59372         0.075183     -0.476114      0.026431
      6.50814      7.79806      6.12452        -0.000681     -0.005772      0.023523
      6.51063      9.72724     10.16815        -0.011155     -0.031535     -0.040545
      0.76165      7.82038      7.51601        -0.013376     -0.039644     -0.048043
      0.76277      9.79744      8.80708        -0.001388     -0.052153      0.070092
      6.52899     13.63896     10.26114         0.014446     -0.062264      0.067220
      0.81102     13.70902      8.95649         0.019570     -0.138985     -0.020149
      6.51614     11.73898      6.11214        -0.006049      0.018698      0.044617
      6.47637      5.79725     10.21347         0.007315      0.016921      0.001478
      0.75827     11.78667      7.51249        -0.012016      0.023995     -0.000810
      0.73086      5.82263      8.83233         0.002977     -0.000415      0.006219
      2.67273      7.78601      0.68793         0.011249      0.006601      0.035475
      2.67373      9.75517      4.80570         0.012494     -0.018840     -0.071270
      4.58862      7.79159      2.09104         0.005553      0.002732     -0.028608
      4.59634      9.72466      3.45093         0.023568     -0.036141      0.012872
      2.70459     13.59824      4.66752        -0.011818     -0.087210     -0.092260
      4.65356     13.61663      3.34550        -0.072753     -0.012353      0.048025
      2.69167     11.59850      0.73967        -0.000429      0.007730     -0.001143
      2.64401      5.81538      4.78858         0.002410     -0.013532     -0.004972
      4.62117     11.62261      2.07872        -0.018630      0.011255      0.018448
      4.56016      5.80194      3.40639         0.007489      0.016119     -0.012009
      2.67214      7.79929      6.11702         0.003955     -0.025573      0.040118
      2.67590      9.72315     10.17386         0.010393     -0.004102     -0.019732
      4.58751      7.80882      7.50900         0.011122     -0.008746     -0.033699
      4.59215      9.77930      8.81063         0.002334     -0.039925      0.054978
      2.70810     13.58235     10.32355        -0.061855     -0.011076     -0.004966
      4.59153     13.65613      8.93104         0.004840     -0.012614      0.049511
      2.67014     11.71765      6.12364         0.006777      0.117939      0.019115
      2.64507      5.79572     10.21514         0.008461      0.002628      0.005763
      4.59523     11.75648      7.49663         0.014007     -0.032863     -0.062734
      4.55970      5.81640      8.83143         0.007568     -0.002261      0.006184
      4.65019     16.68536      7.97933        -0.012137     -0.330665      0.084093
      2.65232     14.99836      5.58853         0.032429      0.530870      0.042785
      0.84656     14.94288      2.31089        -0.011072      0.004642     -0.039725
      2.56326      4.51230      5.86111        -0.010407     -0.003647      0.008155
      0.64542      4.48538      2.34301        -0.007343      0.007134      0.001122
      2.78898     14.92224      0.51048         0.017959      0.027566      0.047913
      1.02595     15.17983      8.20381        -0.228152      0.222333     -0.122252
      2.56231      4.48652      0.44315        -0.008810     -0.001840     -0.001363
      0.64850      4.53060      7.74601        -0.009307      0.011626     -0.001753
      6.51960     15.02197      5.72603         0.194855      0.270966     -0.013270
      4.69606     14.95704      2.31914         0.011856     -0.012946     -0.040196
      6.39404      4.51374      5.86405        -0.007330     -0.001876      0.002594
      4.47889      4.49065      2.34291        -0.006052      0.008368      0.001812
      6.59154     14.95914      0.47515        -0.017936      0.053768      0.042734
      4.52716     15.07633      8.03569        -0.037966      0.397377      0.076079
      6.39367      4.48759      0.44143        -0.003531      0.014839     -0.005972
      4.47898      4.52249      7.74776        -0.008417      0.005360     -0.003305
      0.09140     15.02560      1.64479        -0.003305      0.020243      0.034041
      7.15231      4.43556      6.51896         0.009569      0.004854      0.001359
      1.40190      4.40005      1.68836         0.008360      0.009807      0.001939
      2.01662     15.03646      1.15029         0.027270     -0.030476     -0.019845
      0.23936     15.69946      7.93671         0.166646     -0.116784      0.051024
      7.15021      4.40252      1.09625         0.005575      0.008661     -0.003042
      1.40775      4.44464      7.09297         0.008898      0.009593      0.002287
      7.18232     15.73185      5.58423        -0.225629     -0.175066      0.020513
      3.93110     15.02862      1.65724         0.020262     -0.003375      0.055311
      3.32160      4.42991      6.51498         0.009061      0.009673      0.002766
      5.23530      4.40658      1.68798         0.004761      0.006589      0.001867
      5.83401     15.04156      1.14072         0.013876     -0.007166     -0.021203
      3.31873      4.40336      1.09819         0.006989      0.007842     -0.001958
      5.23805      4.44001      7.09394         0.009251      0.006640      0.002008
      3.17963     19.16123      7.24188        -0.005664      0.549748      0.106993
      3.73007     17.36452      6.64258         0.021361      0.180841     -0.129259
      6.16323     17.14130      7.77251         0.107534     -0.089954      0.179564
      2.66791     17.23164      4.14890         0.152049      0.113096     -0.212230
      4.12111     17.36622      9.31370        -0.005570     -0.103099      0.034288
      1.06341     17.00032      6.08559        -0.065008      0.098080      0.072190
      3.14020     20.10399      7.42996        -0.023766     -0.611327     -0.105896
      4.72142     18.00884      5.78265        -0.170307     -0.002720     -0.160677
 -----------------------------------------------------------------------------------
    total drift:                                0.038742      0.028118      0.025666


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -445.7473682959 eV

  energy  without entropy=     -445.7505428751  energy(sigma->0) =     -445.74842649
 


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




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



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        0.723   0.925   0.057   1.705
    2        0.722   0.931   0.062   1.714
    3        0.723   0.927   0.057   1.707
    4        0.722   0.934   0.062   1.719
    5        0.705   0.926   0.156   1.787
    6        0.708   0.934   0.150   1.791
    7        0.724   0.944   0.060   1.728
    8        0.706   0.915   0.147   1.769
    9        0.723   0.946   0.061   1.730
   10        0.706   0.917   0.148   1.770
   11        0.629   0.955   0.488   2.072
   12        0.724   0.929   0.058   1.710
   13        0.722   0.934   0.063   1.719
   14        0.724   0.926   0.057   1.708
   15        0.722   0.927   0.061   1.711
   16        0.708   0.930   0.150   1.789
   17        0.706   0.927   0.159   1.792
   18        0.723   0.928   0.057   1.708
   19        0.706   0.916   0.148   1.770
   20        0.724   0.923   0.056   1.703
   21        0.706   0.915   0.147   1.768
   22        0.723   0.926   0.057   1.707
   23        0.722   0.931   0.062   1.714
   24        0.723   0.925   0.057   1.705
   25        0.722   0.934   0.062   1.718
   26        0.708   0.915   0.153   1.776
   27        0.708   0.928   0.150   1.786
   28        0.723   0.949   0.061   1.733
   29        0.706   0.916   0.148   1.770
   30        0.723   0.945   0.060   1.729
   31        0.706   0.917   0.147   1.770
   32        0.724   0.929   0.058   1.711
   33        0.722   0.933   0.062   1.718
   34        0.724   0.927   0.057   1.708
   35        0.722   0.927   0.061   1.711
   36        0.708   0.936   0.151   1.795
   37        0.706   0.913   0.152   1.772
   38        0.722   0.929   0.058   1.709
   39        0.706   0.918   0.148   1.772
   40        0.722   0.926   0.057   1.705
   41        0.706   0.915   0.148   1.769
   42        0.627   0.954   0.487   2.068
   43        1.237   2.969   0.005   4.212
   44        1.247   2.932   0.009   4.188
   45        1.247   2.932   0.009   4.188
   46        1.247   2.931   0.009   4.187
   47        1.247   2.935   0.009   4.191
   48        1.247   2.934   0.010   4.192
   49        1.247   2.931   0.009   4.187
   50        1.247   2.932   0.009   4.188
   51        1.246   2.934   0.010   4.190
   52        1.247   2.931   0.009   4.187
   53        1.247   2.932   0.009   4.188
   54        1.247   2.931   0.009   4.187
   55        1.247   2.932   0.009   4.188
   56        1.236   2.967   0.005   4.209
   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   0.144
   63        0.149   0.006   0.000   0.155
   64        0.139   0.006   0.000   0.145
   65        0.139   0.006   0.000   0.145
   66        0.148   0.006   0.000   0.154
   67        0.136   0.006   0.000   0.142
   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        0.138   0.007   0.001   0.145
   74        0.989   2.063   0.019   3.070
   75        1.474   3.753   0.006   5.232
   76        1.475   3.751   0.006   5.233
   77        1.476   3.747   0.006   5.228
   78        1.473   3.755   0.005   5.233
   79        1.473   3.739   0.008   5.219
   80        1.494   3.633   0.010   5.136
--------------------------------------------------
tot          61.79  110.52    5.01  177.31
 

 total amount of memory used by VASP MPI-rank0   810201. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       9186. 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):      724.512
                            User time (sec):      722.816
                          System time (sec):        1.696
                         Elapsed time (sec):      724.653
  
                   Maximum memory used (kb):     1587064.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       167296
                          Major page faults:            0
                 Voluntary context switches:         7944