iterations/neb0_image05_iter25_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  13:44:50
 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  0.307  0.063-  13 2.36   3 2.37  24 2.37  19 2.38
   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  0.383  0.318-   9 2.34   2 2.35  23 2.36   3 2.36
   5  0.857  0.541  0.436-  51 1.66   6 2.35  27 2.36  18 2.39
   6  0.103  0.537  0.307-  44 1.69   5 2.35  26 2.36   9 2.36
   7  0.848  0.459  0.066-  13 2.34  30 2.35   9 2.36  16 2.36
   8  0.845  0.229  0.442-  53 1.69  10 2.36  31 2.36  12 2.39
   9  0.099  0.458  0.192-   4 2.34  28 2.36   6 2.36   7 2.36
  10  0.095  0.229  0.314-  46 1.69   8 2.36  29 2.36   3 2.38
  11  0.323  0.657  0.521-  76 1.57  43 1.60  78 1.62  74 1.76
  12  0.849  0.308  0.565-   2 2.35  34 2.37  14 2.37   8 2.39
  13  0.849  0.384  0.939-   7 2.34  35 2.36  15 2.36   1 2.36
  14  0.099  0.308  0.694-  15 2.36  32 2.37  12 2.37  21 2.39
  15  0.100  0.387  0.813-  13 2.36  33 2.36  14 2.36  20 2.38
  16  0.848  0.537  0.949-  55 1.69  37 2.35  17 2.36   7 2.36
  17  0.099  0.543  0.824-  48 1.63  16 2.36  36 2.36  20 2.44
  18  0.850  0.464  0.562-  20 2.37   2 2.37  40 2.37   5 2.39
  19  0.845  0.229  0.943-  57 1.69  21 2.36  41 2.36   1 2.38
  20  0.099  0.465  0.691-  18 2.37  38 2.37  15 2.38  17 2.44
  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  24 2.37   3 2.37  39 2.38
  23  0.349  0.385  0.444-  25 2.35   4 2.36  32 2.36  38 2.38
  24  0.599  0.307  0.193-  25 2.36   1 2.37  22 2.37  31 2.38
  25  0.600  0.383  0.318-  30 2.34   2 2.35  23 2.35  24 2.36
  26  0.354  0.540  0.433-  43 1.67  27 2.35   6 2.36  38 2.39
  27  0.607  0.539  0.309-  52 1.68  26 2.35   5 2.36  30 2.37
  28  0.352  0.459  0.068-  33 2.34  36 2.35   9 2.36  30 2.36
  29  0.345  0.229  0.442-  45 1.69  31 2.36  10 2.36  32 2.39
  30  0.601  0.459  0.195-  25 2.34   7 2.35  28 2.36  27 2.37
  31  0.595  0.229  0.314-  54 1.69  29 2.36   8 2.36  24 2.38
  32  0.348  0.308  0.565-  23 2.36  34 2.37  14 2.37  29 2.39
  33  0.350  0.384  0.940-  28 2.34  35 2.36  15 2.36  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  0.812-  13 2.36  33 2.36  34 2.36  40 2.38
  36  0.349  0.537  0.950-  47 1.69  37 2.34  28 2.35  17 2.36
  37  0.597  0.540  0.825-  56 1.68  36 2.34  16 2.35  40 2.39
  38  0.350  0.463  0.563-  40 2.37  20 2.37  23 2.38  26 2.39
  39  0.345  0.229  0.943-  49 1.69  21 2.36  41 2.36  22 2.38
  40  0.601  0.465  0.692-  38 2.37  18 2.37  35 2.38  37 2.39
  41  0.595  0.229  0.815-  58 1.69  19 2.36  39 2.36  34 2.39
  42  0.608  0.660  0.741-  77 1.59  75 1.59  56 1.61  74 1.78
  43  0.358  0.595  0.518-  11 1.60  26 1.67
  44  0.112  0.590  0.211-  59 1.01   6 1.69
  45  0.334  0.178  0.541-  68 1.01  29 1.69
  46  0.084  0.177  0.216-  61 1.00  10 1.69
  47  0.363  0.589  0.046-  62 1.01  36 1.69
  48  0.134  0.601  0.762-  63 0.98  17 1.63
  49  0.334  0.177  0.041-  71 1.00  39 1.69
  50  0.084  0.179  0.714-  65 1.01  21 1.69
  51  0.854  0.594  0.529-  66 0.98   5 1.66
  52  0.614  0.591  0.212-  67 1.01  27 1.68
  53  0.834  0.178  0.541-  60 1.01   8 1.69
  54  0.584  0.177  0.216-  69 1.00  31 1.69
  55  0.862  0.590  0.044-  70 1.01  16 1.69
  56  0.591  0.596  0.743-  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  0.151-  44 1.01
  60  0.933  0.175  0.601-  53 1.01
  61  0.183  0.174  0.156-  46 1.00
  62  0.263  0.594  0.106-  47 1.01
  63  0.045  0.623  0.724-  48 0.98
  64  0.933  0.174  0.101-  57 1.00
  65  0.184  0.175  0.654-  50 1.01
  66  0.945  0.621  0.523-  51 0.98
  67  0.514  0.594  0.151-  52 1.01
  68  0.433  0.175  0.601-  45 1.01
  69  0.683  0.174  0.156-  54 1.00
  70  0.763  0.594  0.104-  55 1.01
  71  0.433  0.174  0.101-  49 1.00
  72  0.683  0.175  0.655-  58 1.01
  73  0.433  0.753  0.654-  79 0.90
  74  0.479  0.686  0.619-  80 1.57  11 1.76  42 1.78
  75  0.805  0.678  0.720-  42 1.59
  76  0.343  0.677  0.384-  11 1.57
  77  0.549  0.681  0.872-  42 1.59
  78  0.124  0.669  0.565-  11 1.62
  79  0.423  0.787  0.675-  73 0.90
  80  0.583  0.721  0.523-  74 1.57
 
  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)
     0.848608630  0.307312660  0.063155820
     0.849153200  0.385161810  0.444401170
     0.098563820  0.307117480  0.192613300
     0.098602820  0.383306310  0.317788550
     0.856549370  0.541396500  0.436418370
     0.102986820  0.537392760  0.307245770
     0.847822980  0.458601210  0.066228590
     0.845114540  0.229478270  0.442024130
     0.099342980  0.458443780  0.191833260
     0.094942570  0.228709840  0.314050760
     0.322837300  0.656988760  0.520703580
     0.849009040  0.307794970  0.564851670
     0.849223410  0.383950200  0.939057610
     0.098775110  0.308409770  0.693873080
     0.099670850  0.386539730  0.812855680
     0.848159750  0.537220070  0.948661670
     0.099165590  0.542919020  0.823884260
     0.850399490  0.463994220  0.562060860
     0.845152140  0.228684690  0.942509310
     0.099120080  0.464824570  0.691330000
     0.095227590  0.229647350  0.815002180
     0.348674640  0.307300180  0.063216060
     0.349305520  0.384876230  0.443685160
     0.598693990  0.307427080  0.192673330
     0.599723090  0.383483060  0.318207720
     0.353894750  0.539674840  0.432843730
     0.606728750  0.538805500  0.309413650
     0.351653580  0.458613000  0.067529540
     0.345026710  0.229240270  0.441825990
     0.600780250  0.459272920  0.195111670
     0.595123530  0.228956500  0.314092120
     0.348443250  0.307561170  0.564775690
     0.349904060  0.384053260  0.939585420
     0.598732270  0.308048650  0.693188020
     0.599488910  0.386059730  0.812355360
     0.348918230  0.536759350  0.950318750
     0.596950280  0.539841480  0.824685580
     0.350176660  0.463433450  0.563436060
     0.345123700  0.228681260  0.942659970
     0.600715320  0.464564430  0.691591490
     0.595073200  0.229422600  0.814952890
     0.607806250  0.659755720  0.740506660
     0.358071870  0.594731880  0.517748330
     0.111896390  0.589808450  0.211449770
     0.334056840  0.177903480  0.540944410
     0.083742980  0.177005540  0.215941140
     0.363221730  0.588942130  0.046248600
     0.134317850  0.600779330  0.762118980
     0.333875970  0.177091500  0.041087350
     0.084079250  0.178852730  0.714376190
     0.854039350  0.593848830  0.529013400
     0.613535160  0.590544290  0.212043650
     0.833878010  0.178204890  0.541311080
     0.584093670  0.177277940  0.215901530
     0.862269180  0.589619940  0.044031780
     0.591177990  0.596228830  0.742734870
     0.833990840  0.177128130  0.041011260
     0.583918290  0.178528180  0.714606410
     0.012431900  0.593483830  0.150747640
     0.933199020  0.174944740  0.601483990
     0.182877470  0.173531320  0.155830340
     0.262654880  0.593506490  0.105637210
     0.044790170  0.622917840  0.724458890
     0.933061670  0.173650920  0.101193480
     0.183623000  0.175316020  0.654479930
     0.944882890  0.620981770  0.522715080
     0.513717160  0.593845620  0.151167860
     0.433235760  0.174568750  0.601178100
     0.683122270  0.173753620  0.155711660
     0.762975140  0.593713780  0.104452760
     0.433002040  0.173667180  0.101218420
     0.683386580  0.175153340  0.654571960
     0.433187740  0.752671980  0.654268650
     0.479033990  0.686155500  0.618507440
     0.804912850  0.677569750  0.719874810
     0.343395860  0.676795640  0.384132290
     0.549067770  0.681022280  0.872176080
     0.124368260  0.669092610  0.565240820
     0.422974790  0.787160600  0.674805040
     0.582611060  0.720710010  0.522625600

  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) 
   0.84860863  0.30731266  0.06315582
   0.84915320  0.38516181  0.44440117
   0.09856382  0.30711748  0.19261330
   0.09860282  0.38330631  0.31778855
   0.85654937  0.54139650  0.43641837
   0.10298682  0.53739276  0.30724577
   0.84782298  0.45860121  0.06622859
   0.84511454  0.22947827  0.44202413
   0.09934298  0.45844378  0.19183326
   0.09494257  0.22870984  0.31405076
   0.32283730  0.65698876  0.52070358
   0.84900904  0.30779497  0.56485167
   0.84922341  0.38395020  0.93905761
   0.09877511  0.30840977  0.69387308
   0.09967085  0.38653973  0.81285568
   0.84815975  0.53722007  0.94866167
   0.09916559  0.54291902  0.82388426
   0.85039949  0.46399422  0.56206086
   0.84515214  0.22868469  0.94250931
   0.09912008  0.46482457  0.69133000
   0.09522759  0.22964735  0.81500218
   0.34867464  0.30730018  0.06321606
   0.34930552  0.38487623  0.44368516
   0.59869399  0.30742708  0.19267333
   0.59972309  0.38348306  0.31820772
   0.35389475  0.53967484  0.43284373
   0.60672875  0.53880550  0.30941365
   0.35165358  0.45861300  0.06752954
   0.34502671  0.22924027  0.44182599
   0.60078025  0.45927292  0.19511167
   0.59512353  0.22895650  0.31409212
   0.34844325  0.30756117  0.56477569
   0.34990406  0.38405326  0.93958542
   0.59873227  0.30804865  0.69318802
   0.59948891  0.38605973  0.81235536
   0.34891823  0.53675935  0.95031875
   0.59695028  0.53984148  0.82468558
   0.35017666  0.46343345  0.56343606
   0.34512370  0.22868126  0.94265997
   0.60071532  0.46456443  0.69159149
   0.59507320  0.22942260  0.81495289
   0.60780625  0.65975572  0.74050666
   0.35807187  0.59473188  0.51774833
   0.11189639  0.58980845  0.21144977
   0.33405684  0.17790348  0.54094441
   0.08374298  0.17700554  0.21594114
   0.36322173  0.58894213  0.04624860
   0.13431785  0.60077933  0.76211898
   0.33387597  0.17709150  0.04108735
   0.08407925  0.17885273  0.71437619
   0.85403935  0.59384883  0.52901340
   0.61353516  0.59054429  0.21204365
   0.83387801  0.17820489  0.54131108
   0.58409367  0.17727794  0.21590153
   0.86226918  0.58961994  0.04403178
   0.59117799  0.59622883  0.74273487
   0.83399084  0.17712813  0.04101126
   0.58391829  0.17852818  0.71460641
   0.01243190  0.59348383  0.15074764
   0.93319902  0.17494474  0.60148399
   0.18287747  0.17353132  0.15583034
   0.26265488  0.59350649  0.10563721
   0.04479017  0.62291784  0.72445889
   0.93306167  0.17365092  0.10119348
   0.18362300  0.17531602  0.65447993
   0.94488289  0.62098177  0.52271508
   0.51371716  0.59384562  0.15116786
   0.43323576  0.17456875  0.60117810
   0.68312227  0.17375362  0.15571166
   0.76297514  0.59371378  0.10445276
   0.43300204  0.17366718  0.10121842
   0.68338658  0.17515334  0.65457196
   0.43318774  0.75267198  0.65426865
   0.47903399  0.68615550  0.61850744
   0.80491285  0.67756975  0.71987481
   0.34339586  0.67679564  0.38413229
   0.54906777  0.68102228  0.87217608
   0.12436826  0.66909261  0.56524082
   0.42297479  0.78716060  0.67480504
   0.58261106  0.72071001  0.52262560
 
 position of ions in cartesian coordinates  (Angst):
   6.50297279  7.78306189  0.68443604
   6.50714589  9.75468503  4.81609102
   0.75530441  7.77811872  2.08740041
   0.75560327  9.70769227  3.44395714
   6.56382348 13.71151604  4.72957934
   0.78919830 13.61011652  3.32970229
   6.49695228 11.61462596  0.71773645
   6.47619723  5.81181256  4.79033042
   0.76127519 11.61063886  2.07894692
   0.72755441  5.79235115  3.40344974
   2.47393451 16.63902873  5.64300008
   6.50604117  7.79527697  6.12144441
   6.50768391  9.72399956 10.17681147
   0.75692355  7.81084752  7.51968297
   0.76378769  9.78958251  8.80912835
   6.49953298 13.60574294 10.28089317
   0.75991583 13.75007568  8.92864794
   6.51669633 11.75121041  6.09119968
   6.47648536  5.79171420 10.21421844
   0.75956709 11.77224002  7.49212296
   0.72973854  5.81609472  8.83239053
   2.67192863  7.78274582  0.68508888
   2.67676313  9.74745238  4.80833144
   4.58785191  7.78595971  2.08805097
   4.59573801  9.71216867  3.44849980
   2.71193086 13.66791293  4.69084004
   4.64942308 13.64589585  3.35319617
   2.69475655 11.61492456  0.73183518
   2.64397418  5.80578493  4.78818313
   4.60383913 11.63163783  2.11447590
   4.56049112  5.79859811  3.40389797
   2.67015547  7.78935570  6.12062099
   2.68134980  9.72660967 10.18253149
   4.58814526  7.80170172  7.51225880
   4.59394347  9.77742593  8.80370625
   2.67379529 13.59407465 10.29885138
   4.57448969 13.67213329  8.93733205
   2.68343876 11.73700824  6.10610308
   2.64471743  5.79162733 10.21585119
   4.60334157 11.76565167  7.49495679
   4.56010544  5.81040265  8.83185636
   4.65768007 16.70910532  8.02506321
   2.74394055 15.06229854  5.61097327
   0.85747323 14.93760677  2.29153613
   2.55991097  4.50561912  5.86235522
   0.64173083  4.48287771  2.34021028
   2.78340444 14.91566617  0.50120810
   1.02929112 15.21545747  8.25928154
   2.55852495  4.48505475  0.44527429
   0.64430770  4.52966001  7.74188051
   6.54458894 15.03993424  5.73305576
   4.70158128 14.95624280  2.29797217
   6.39009058  4.51325269  5.86632891
   4.47596820  4.48977656  2.33978102
   6.60765495 14.93283252  0.47718385
   4.53025606 15.10021059  8.04921090
   6.39095521  4.48598245  0.44444969
   4.47462425  4.52144039  7.74437546
   0.09526689 15.03069018  1.63369137
   7.15119741  4.43068547  6.51843839
   1.40140834  4.39488892  1.68877391
   2.01275061 15.03126407  1.14481791
   0.34323155 15.77614180  7.85114935
   7.15014488  4.39791793  1.09666005
   1.40712141  4.44008859  7.09276917
   7.24073207 15.72710850  5.66479923
   3.93666597 15.03985294  1.63824540
   3.31992895  4.42116308  6.51512338
   5.23483427  4.40051893  1.68748774
   5.84675480 15.03651394  1.13198172
   3.31813793  4.39832973  1.09693033
   5.23685970  4.43596852  7.09376652
   3.31956097 19.06232110  7.09047947
   3.67088537 17.37771142  6.70292594
   6.16812766 17.16026700  7.80147048
   2.63147681 17.14066174  4.16294150
   4.20756123 17.24770647  9.45199894
   0.95304641 16.94557326  6.12566173
   3.24129811 19.93578679  7.31303767
   4.46460681 18.25284586  5.66382951
 


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


 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   810247. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       9232. 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         2371
 Maximum index for augmentation-charges         4208 (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) : 0.2095193E+04  (-0.1161324E+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  =     23156.09412433
  -Hartree energ DENC   =    -37330.00018453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       334.27184322
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =        -0.00558205
  eigenvalues    EBANDS =      -541.25463739
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      2095.19291646 eV

  energy without entropy =     2095.19849851  energy(sigma->0) =     2095.19477714


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




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



 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.2235161E+04  (-0.2143855E+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  =     23156.09412433
  -Hartree energ DENC   =    -37330.00018453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       334.27184322
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.00344383
  eigenvalues    EBANDS =     -2776.42470897
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -139.96812925 eV

  energy without entropy =     -139.97157307  energy(sigma->0) =     -139.96927719


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




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



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.3219328E+03  (-0.3187067E+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  =     23156.09412433
  -Hartree energ DENC   =    -37330.00018453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       334.27184322
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.00321449
  eigenvalues    EBANDS =     -3098.35723732
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -461.90088693 eV

  energy without entropy =     -461.90410142  energy(sigma->0) =     -461.90195842


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




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



 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.1266530E+02  (-0.1260466E+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  =     23156.09412433
  -Hartree energ DENC   =    -37330.00018453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       334.27184322
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.00434626
  eigenvalues    EBANDS =     -3111.02366915
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.56618699 eV

  energy without entropy =     -474.57053325  energy(sigma->0) =     -474.56763574


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




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



 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.4397383E+00  (-0.4395102E+00)
 number of electron     325.9999852 magnetization 
 augmentation part       11.8283231 magnetization 

 Broyden mixing:
  rms(total) = 0.42243E+01    rms(broyden)= 0.42202E+01
  rms(prec ) = 0.43781E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37330.00018453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       334.27184322
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.00585159
  eigenvalues    EBANDS =     -3111.46491277
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.00592527 eV

  energy without entropy =     -475.01177687  energy(sigma->0) =     -475.00787580


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




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



 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.2941509E+02  (-0.1253975E+02)
 number of electron     325.9999863 magnetization 
 augmentation part        9.5155630 magnetization 

 Broyden mixing:
  rms(total) = 0.24795E+01    rms(broyden)= 0.24786E+01
  rms(prec ) = 0.25065E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0766
  1.0766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37725.52399848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.07993923
  PAW double counting   =     19908.08535996   -19238.61747095
  entropy T*S    EENTRO =         0.00369329
  eigenvalues    EBANDS =     -2705.59436109
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.59083951 eV

  energy without entropy =     -445.59453280  energy(sigma->0) =     -445.59207061


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




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



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1256157E+00  (-0.1591273E+01)
 number of electron     325.9999863 magnetization 
 augmentation part        8.9432838 magnetization 

 Broyden mixing:
  rms(total) = 0.10474E+01    rms(broyden)= 0.10472E+01
  rms(prec ) = 0.10726E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2003
  1.2003  1.2003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37796.68964289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       368.04033814
  PAW double counting   =     28304.95952817   -27635.61105598
  entropy T*S    EENTRO =         0.00548199
  eigenvalues    EBANDS =     -2640.39710319
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.71645523 eV

  energy without entropy =     -445.72193721  energy(sigma->0) =     -445.71828256


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




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



 eigenvalue-minimisations  :  2064
 total energy-change (2. order) : 0.5153437E+00  (-0.1892243E+00)
 number of electron     325.9999862 magnetization 
 augmentation part        9.1656220 magnetization 

 Broyden mixing:
  rms(total) = 0.44718E+00    rms(broyden)= 0.44713E+00
  rms(prec ) = 0.46083E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4733
  1.0418  1.0418  2.3363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37812.49286359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       369.92014625
  PAW double counting   =     31628.50213791   -30958.88648937
  entropy T*S    EENTRO =         0.02059199
  eigenvalues    EBANDS =     -2626.24063325
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.20111153 eV

  energy without entropy =     -445.22170352  energy(sigma->0) =     -445.20797553


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




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



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.2762988E-01  (-0.5492206E-01)
 number of electron     325.9999861 magnetization 
 augmentation part        9.2789311 magnetization 

 Broyden mixing:
  rms(total) = 0.16065E+00    rms(broyden)= 0.16005E+00
  rms(prec ) = 0.17898E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2526
  2.3732  1.0381  1.0381  0.5610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37861.51501247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.03863260
  PAW double counting   =     34650.17123885   -33980.76922202
  entropy T*S    EENTRO =        -0.02858599
  eigenvalues    EBANDS =     -2581.04653115
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.17348166 eV

  energy without entropy =     -445.14489567  energy(sigma->0) =     -445.16395299


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




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



 eigenvalue-minimisations  :  2264
 total energy-change (2. order) : 0.1323575E-01  (-0.8776448E-02)
 number of electron     325.9999863 magnetization 
 augmentation part        9.2132934 magnetization 

 Broyden mixing:
  rms(total) = 0.79780E-01    rms(broyden)= 0.79129E-01
  rms(prec ) = 0.86404E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2349
  2.4969  1.1272  1.0778  1.0778  0.3946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37866.86420448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.45824143
  PAW double counting   =     34788.78947119   -34119.41294149
  entropy T*S    EENTRO =         0.02096929
  eigenvalues    EBANDS =     -2576.12778039
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.16024591 eV

  energy without entropy =     -445.18121520  energy(sigma->0) =     -445.16723567


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




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



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.4472017E-02  (-0.5366748E-02)
 number of electron     325.9999863 magnetization 
 augmentation part        9.1771563 magnetization 

 Broyden mixing:
  rms(total) = 0.54515E-01    rms(broyden)= 0.54481E-01
  rms(prec ) = 0.60155E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2642
  2.4755  1.8148  1.0082  1.0082  0.8355  0.4433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37873.91360046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.89471699
  PAW double counting   =     35030.41951123   -34361.00570379
  entropy T*S    EENTRO =         0.01732101
  eigenvalues    EBANDS =     -2569.55296144
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.16471792 eV

  energy without entropy =     -445.18203893  energy(sigma->0) =     -445.17049159


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




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



 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.9700737E-03  (-0.1657954E-02)
 number of electron     325.9999862 magnetization 
 augmentation part        9.1928623 magnetization 

 Broyden mixing:
  rms(total) = 0.21644E-01    rms(broyden)= 0.21554E-01
  rms(prec ) = 0.24488E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2615
  2.4952  2.0832  1.0473  1.0473  0.9846  0.7222  0.4504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37874.86571689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.87975691
  PAW double counting   =     34910.70631080   -34241.18916193
  entropy T*S    EENTRO =         0.00480403
  eigenvalues    EBANDS =     -2568.67767944
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.16568800 eV

  energy without entropy =     -445.17049203  energy(sigma->0) =     -445.16728934


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




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



 eigenvalue-minimisations  :  2032
 total energy-change (2. order) :-0.2393424E-02  (-0.7127272E-03)
 number of electron     325.9999862 magnetization 
 augmentation part        9.2046976 magnetization 

 Broyden mixing:
  rms(total) = 0.14407E-01    rms(broyden)= 0.14388E-01
  rms(prec ) = 0.17060E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2809
  2.6238  2.2959  1.0052  1.0052  0.9810  0.9810  0.9122  0.4432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37875.78613954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.90074275
  PAW double counting   =     34849.70634081   -34180.17095757
  entropy T*S    EENTRO =         0.00322451
  eigenvalues    EBANDS =     -2567.79729092
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.16808142 eV

  energy without entropy =     -445.17130593  energy(sigma->0) =     -445.16915626


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.1723240E-02  (-0.1502504E-03)
 number of electron     325.9999862 magnetization 
 augmentation part        9.2023822 magnetization 

 Broyden mixing:
  rms(total) = 0.60014E-02    rms(broyden)= 0.59933E-02
  rms(prec ) = 0.87123E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3011
  2.7867  2.4016  1.2739  1.0221  1.0221  0.9424  0.9424  0.8745  0.4441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37877.47628977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.98074898
  PAW double counting   =     34845.41949421   -34175.88443217
  entropy T*S    EENTRO =         0.00488445
  eigenvalues    EBANDS =     -2566.19020890
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.16980466 eV

  energy without entropy =     -445.17468911  energy(sigma->0) =     -445.17143281


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




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



 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.1863169E-02  (-0.7207910E-04)
 number of electron     325.9999862 magnetization 
 augmentation part        9.2005997 magnetization 

 Broyden mixing:
  rms(total) = 0.40776E-02    rms(broyden)= 0.40719E-02
  rms(prec ) = 0.61464E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3042
  2.8921  2.4243  1.6167  1.0282  1.0282  0.9209  0.9209  0.9921  0.4443  0.7740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37878.42013006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.01518831
  PAW double counting   =     34842.87075719   -34173.33653673
  entropy T*S    EENTRO =         0.00595362
  eigenvalues    EBANDS =     -2565.28289869
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.17166783 eV

  energy without entropy =     -445.17762145  energy(sigma->0) =     -445.17365237


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




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



 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.1431554E-02  (-0.2163265E-04)
 number of electron     325.9999862 magnetization 
 augmentation part        9.2011469 magnetization 

 Broyden mixing:
  rms(total) = 0.32228E-02    rms(broyden)= 0.32215E-02
  rms(prec ) = 0.47712E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3575
  3.1239  2.4453  1.8792  0.9820  0.9820  1.2127  1.0795  1.0795  0.4442  0.8521
  0.8521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37878.87372386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.02873582
  PAW double counting   =     34837.56495409   -34168.03452207
  entropy T*S    EENTRO =         0.00597696
  eigenvalues    EBANDS =     -2564.84051886
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.17309939 eV

  energy without entropy =     -445.17907635  energy(sigma->0) =     -445.17509171


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




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



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.2009310E-02  (-0.2712668E-04)
 number of electron     325.9999862 magnetization 
 augmentation part        9.2017048 magnetization 

 Broyden mixing:
  rms(total) = 0.20034E-02    rms(broyden)= 0.20019E-02
  rms(prec ) = 0.28773E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4088
  3.5003  2.6568  2.2662  1.4434  0.9548  0.9548  1.0449  1.0449  0.4442  0.8987
  0.8987  0.7976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37879.31056320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.03819492
  PAW double counting   =     34837.35195636   -34167.82390258
  entropy T*S    EENTRO =         0.00579788
  eigenvalues    EBANDS =     -2564.41259060
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.17510870 eV

  energy without entropy =     -445.18090657  energy(sigma->0) =     -445.17704132


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




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



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1169437E-02  (-0.1753119E-04)
 number of electron     325.9999862 magnetization 
 augmentation part        9.2021974 magnetization 

 Broyden mixing:
  rms(total) = 0.15575E-02    rms(broyden)= 0.15565E-02
  rms(prec ) = 0.19679E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4710
  4.4652  2.6848  2.3539  1.4673  0.4442  1.0303  1.0303  1.0902  1.0902  0.9006
  0.8137  0.8761  0.8761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37879.43954449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.03762880
  PAW double counting   =     34838.79503582   -34169.26673724
  entropy T*S    EENTRO =         0.00573816
  eigenvalues    EBANDS =     -2564.28439772
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.17627813 eV

  energy without entropy =     -445.18201630  energy(sigma->0) =     -445.17819085


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




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



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.5524336E-03  (-0.9864202E-05)
 number of electron     325.9999862 magnetization 
 augmentation part        9.2022713 magnetization 

 Broyden mixing:
  rms(total) = 0.11292E-02    rms(broyden)= 0.11279E-02
  rms(prec ) = 0.13403E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5160
  5.0234  2.7167  2.4802  1.4611  1.4611  0.4442  0.9825  0.9825  1.0229  1.0229
  0.8284  0.9220  0.9383  0.9383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37879.50305754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.04017826
  PAW double counting   =     34842.51520468   -34172.98582570
  entropy T*S    EENTRO =         0.00580467
  eigenvalues    EBANDS =     -2564.22513347
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.17683057 eV

  energy without entropy =     -445.18263524  energy(sigma->0) =     -445.17876546


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




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



 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.1959418E-03  (-0.2077957E-05)
 number of electron     325.9999862 magnetization 
 augmentation part        9.2018666 magnetization 

 Broyden mixing:
  rms(total) = 0.87032E-03    rms(broyden)= 0.86786E-03
  rms(prec ) = 0.10163E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5772
  5.9531  2.8868  2.4949  1.4193  1.4193  0.4442  1.0432  1.0432  1.1656  1.1656
  0.9651  0.9651  1.0778  0.8073  0.8073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37879.47199289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.04163588
  PAW double counting   =     34844.90054546   -34175.37275945
  entropy T*S    EENTRO =         0.00609801
  eigenvalues    EBANDS =     -2564.25655205
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.17702651 eV

  energy without entropy =     -445.18312452  energy(sigma->0) =     -445.17905918


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




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



 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1493904E-03  (-0.2781057E-05)
 number of electron     325.9999862 magnetization 
 augmentation part        9.2019787 magnetization 

 Broyden mixing:
  rms(total) = 0.74485E-03    rms(broyden)= 0.74404E-03
  rms(prec ) = 0.81609E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5720
  6.4330  2.9781  2.4485  1.9068  1.2069  1.2069  0.4442  1.1771  1.0401  1.0401
  0.9082  0.9082  0.8133  0.8133  0.9136  0.9136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37879.36203165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.03815214
  PAW double counting   =     34844.11293733   -34174.58459212
  entropy T*S    EENTRO =         0.00593199
  eigenvalues    EBANDS =     -2564.36357212
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.17717590 eV

  energy without entropy =     -445.18310789  energy(sigma->0) =     -445.17915323


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




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



 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.3710419E-04  (-0.5686823E-06)
 number of electron     325.9999862 magnetization 
 augmentation part        9.2020751 magnetization 

 Broyden mixing:
  rms(total) = 0.55257E-03    rms(broyden)= 0.55241E-03
  rms(prec ) = 0.61754E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6176
  6.8879  3.1065  2.3714  2.3714  1.1032  1.1032  1.3317  1.3317  0.4442  1.0026
  1.0026  0.9633  0.9633  0.9685  0.8848  0.8848  0.7780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37879.30641205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.03623830
  PAW double counting   =     34843.44987583   -34173.92086035
  entropy T*S    EENTRO =         0.00588932
  eigenvalues    EBANDS =     -2564.41794258
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.17721300 eV

  energy without entropy =     -445.18310232  energy(sigma->0) =     -445.17917611


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




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



 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.5243246E-04  (-0.1109081E-05)
 number of electron     325.9999862 magnetization 
 augmentation part        9.2021505 magnetization 

 Broyden mixing:
  rms(total) = 0.36098E-03    rms(broyden)= 0.36045E-03
  rms(prec ) = 0.40247E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5908
  7.1096  3.1022  2.5627  2.3947  1.0871  1.0871  1.3427  0.4442  0.9846  0.9846
  1.1004  1.1004  0.9243  0.9243  0.9572  0.9572  0.7860  0.7860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37879.23690407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.03522085
  PAW double counting   =     34843.35727610   -34173.82752801
  entropy T*S    EENTRO =         0.00592635
  eigenvalues    EBANDS =     -2564.48725519
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.17726544 eV

  energy without entropy =     -445.18319178  energy(sigma->0) =     -445.17924089


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




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



 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1676596E-04  (-0.2305567E-06)
 number of electron     325.9999862 magnetization 
 augmentation part        9.2020615 magnetization 

 Broyden mixing:
  rms(total) = 0.31084E-03    rms(broyden)= 0.31070E-03
  rms(prec ) = 0.34126E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6189
  7.2835  3.3547  2.6996  2.4183  1.4798  1.4798  1.0262  1.0262  0.4442  1.0907
  1.0907  1.0184  1.0184  1.0075  1.0075  0.8675  0.8675  0.7893  0.7893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37879.22663585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.03612955
  PAW double counting   =     34843.72752603   -34174.19806869
  entropy T*S    EENTRO =         0.00597003
  eigenvalues    EBANDS =     -2564.49820181
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.17728220 eV

  energy without entropy =     -445.18325223  energy(sigma->0) =     -445.17927221


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




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



 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.2091307E-04  (-0.1790679E-06)
 number of electron     325.9999862 magnetization 
 augmentation part        9.2020138 magnetization 

 Broyden mixing:
  rms(total) = 0.18195E-03    rms(broyden)= 0.18186E-03
  rms(prec ) = 0.20282E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6525
  7.5623  3.7274  2.8337  2.3249  2.1514  1.0944  1.0944  1.4846  0.4442  1.0198
  1.0198  1.0557  1.0557  0.9516  0.9516  0.9444  0.8824  0.8824  0.7848  0.7848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37879.18707607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.03594209
  PAW double counting   =     34843.58392020   -34174.05468866
  entropy T*S    EENTRO =         0.00596186
  eigenvalues    EBANDS =     -2564.53736108
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.17730311 eV

  energy without entropy =     -445.18326497  energy(sigma->0) =     -445.17929040


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




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



 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.1438523E-04  (-0.2236113E-06)
 number of electron     325.9999862 magnetization 
 augmentation part        9.2019973 magnetization 

 Broyden mixing:
  rms(total) = 0.18446E-03    rms(broyden)= 0.18430E-03
  rms(prec ) = 0.19612E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6493
  7.6864  4.0531  2.8675  2.3296  2.3296  1.0320  1.0320  1.0960  1.0960  0.4442
  1.2756  1.0113  1.0113  1.0963  1.0963  0.9705  0.9705  0.9338  0.8201  0.7844
  0.6976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37879.15245842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.03578555
  PAW double counting   =     34843.30348483   -34173.77455135
  entropy T*S    EENTRO =         0.00596956
  eigenvalues    EBANDS =     -2564.57154621
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.17731750 eV

  energy without entropy =     -445.18328706  energy(sigma->0) =     -445.17930735


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




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



 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4467831E-05  (-0.5711988E-07)
 number of electron     325.9999862 magnetization 
 augmentation part        9.2019973 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23156.09412433
  -Hartree energ DENC   =    -37879.13812971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.03569214
  PAW double counting   =     34843.36469936   -34173.83571226
  entropy T*S    EENTRO =         0.00597233
  eigenvalues    EBANDS =     -2564.58584236
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.17732197 eV

  energy without entropy =     -445.18329430  energy(sigma->0) =     -445.17931275


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




 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 -89.2296       2 -89.2639       3 -89.2303       4 -89.2489       5 -89.5556
       6 -89.5296       7 -89.1678       8 -89.5991       9 -89.1623      10 -89.5925
      11 -91.6099      12 -89.2036      13 -89.2452      14 -89.2155      15 -89.2988
      16 -89.5127      17 -89.5317      18 -89.2380      19 -89.5876      20 -89.2531
      21 -89.5974      22 -89.2263      23 -89.2916      24 -89.2278      25 -89.2346
      26 -89.7442      27 -89.5001      28 -89.1127      29 -89.6035      30 -89.1465
      31 -89.5924      32 -89.2127      33 -89.2438      34 -89.2140      35 -89.2974
      36 -89.4189      37 -89.7439      38 -89.2912      39 -89.5865      40 -89.3103
      41 -89.5997      42 -91.4821      43 -76.8922      44 -76.4429      45 -76.4234
      46 -76.4252      47 -76.3383      48 -76.5424      49 -76.4234      50 -76.4254
      51 -76.4336      52 -76.3813      53 -76.4175      54 -76.4221      55 -76.4352
      56 -76.8328      57 -76.4241      58 -76.4211      59 -39.6538      60 -39.7295
      61 -39.7604      62 -39.5718      63 -40.5552      64 -39.7568      65 -39.7343
      66 -40.4880      67 -39.5408      68 -39.7384      69 -39.7564      70 -39.6498
      71 -39.7594      72 -39.7283      73 -40.5202      74 -71.0761      75 -81.6808
      76 -81.5553      77 -81.3652      78 -82.1678      79 -79.3913      80 -81.5746
 
 
 
 E-fermi :  -0.0045     XC(G=0):  -5.5325     alpha+bet : -5.7814


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3810      2.00000
      2     -26.0140      2.00000
      3     -25.7602      2.00000
      4     -25.4231      2.00000
      5     -25.2183      2.00000
      6     -24.0704      2.00000
      7     -21.2132      2.00000
      8     -21.1605      2.00000
      9     -21.1169      2.00000
     10     -21.0391      2.00000
     11     -20.8785      2.00000
     12     -20.8356      2.00000
     13     -20.7104      2.00000
     14     -20.6287      2.00000
     15     -20.6277      2.00000
     16     -20.6270      2.00000
     17     -20.6253      2.00000
     18     -20.6229      2.00000
     19     -20.6151      2.00000
     20     -20.1867      2.00000
     21     -20.1267      2.00000
     22     -20.0619      2.00000
     23     -16.6866      2.00000
     24     -11.7951      2.00000
     25     -11.1985      2.00000
     26     -11.0477      2.00000
     27     -10.7340      2.00000
     28     -10.7152      2.00000
     29     -10.5607      2.00000
     30     -10.3414      2.00000
     31     -10.3174      2.00000
     32     -10.1609      2.00000
     33     -10.0492      2.00000
     34      -9.8286      2.00000
     35      -9.8133      2.00000
     36      -9.6979      2.00000
     37      -9.6910      2.00000
     38      -9.6548      2.00000
     39      -9.5747      2.00000
     40      -9.5650      2.00000
     41      -9.4517      2.00000
     42      -9.3037      2.00000
     43      -9.1846      2.00000
     44      -9.1266      2.00000
     45      -9.0989      2.00000
     46      -9.0472      2.00000
     47      -8.8992      2.00000
     48      -8.8972      2.00000
     49      -8.8176      2.00000
     50      -8.5999      2.00000
     51      -8.5499      2.00000
     52      -8.4473      2.00000
     53      -8.2937      2.00000
     54      -8.2551      2.00000
     55      -8.1545      2.00000
     56      -8.0616      2.00000
     57      -8.0285      2.00000
     58      -8.0017      2.00000
     59      -7.8958      2.00000
     60      -7.8641      2.00000
     61      -7.7313      2.00000
     62      -7.5386      2.00000
     63      -7.4721      2.00000
     64      -7.3459      2.00000
     65      -7.2809      2.00000
     66      -7.2457      2.00000
     67      -7.0979      2.00000
     68      -7.0898      2.00000
     69      -7.0556      2.00000
     70      -6.8564      2.00000
     71      -6.7721      2.00000
     72      -6.7015      2.00000
     73      -6.5642      2.00000
     74      -6.5441      2.00000
     75      -6.4777      2.00000
     76      -6.4457      2.00000
     77      -6.3734      2.00000
     78      -6.3083      2.00000
     79      -6.2949      2.00000
     80      -6.2715      2.00000
     81      -6.2615      2.00000
     82      -6.1711      2.00000
     83      -6.0594      2.00000
     84      -6.0329      2.00000
     85      -5.9948      2.00000
     86      -5.8286      2.00000
     87      -5.8220      2.00000
     88      -5.7626      2.00000
     89      -5.6536      2.00000
     90      -5.5585      2.00000
     91      -5.4110      2.00000
     92      -5.3157      2.00000
     93      -5.2618      2.00000
     94      -5.1748      2.00000
     95      -5.1597      2.00000
     96      -5.0993      2.00000
     97      -5.0459      2.00000
     98      -5.0089      2.00000
     99      -4.8861      2.00000
    100      -4.7819      2.00000
    101      -4.7552      2.00000
    102      -4.6676      2.00000
    103      -4.5852      2.00000
    104      -4.5386      2.00000
    105      -4.4686      2.00000
    106      -4.4436      2.00000
    107      -4.4352      2.00000
    108      -4.3602      2.00000
    109      -4.2677      2.00000
    110      -4.2182      2.00000
    111      -4.1876      2.00000
    112      -4.1591      2.00000
    113      -4.1460      2.00000
    114      -4.1143      2.00000
    115      -4.0932      2.00000
    116      -4.0289      2.00000
    117      -4.0025      2.00000
    118      -3.9644      2.00000
    119      -3.9283      2.00000
    120      -3.8417      2.00000
    121      -3.8265      2.00000
    122      -3.6649      2.00000
    123      -3.6417      2.00000
    124      -3.5365      2.00000
    125      -3.5225      2.00000
    126      -3.5198      2.00000
    127      -3.5086      2.00000
    128      -3.3273      2.00000
    129      -3.2411      2.00000
    130      -3.1935      2.00000
    131      -3.1721      2.00000
    132      -3.1464      2.00000
    133      -3.0632      2.00000
    134      -3.0121      2.00000
    135      -2.9932      2.00000
    136      -2.9231      2.00000
    137      -2.9104      2.00000
    138      -2.7695      2.00000
    139      -2.6174      2.00000
    140      -2.5986      2.00000
    141      -2.1649      2.00000
    142      -2.1532      2.00000
    143      -2.0517      2.00000
    144      -1.9174      2.00000
    145      -1.8115      2.00000
    146      -1.7988      2.00000
    147      -1.7330      2.00000
    148      -1.7228      2.00000
    149      -1.6982      2.00000
    150      -1.6845      2.00000
    151      -1.6429      2.00000
    152      -1.6397      2.00000
    153      -1.6184      2.00000
    154      -1.5918      2.00000
    155      -1.3893      2.00000
    156      -1.3670      2.00000
    157      -1.3299      2.00000
    158      -1.2456      2.00000
    159      -1.1300      2.00000
    160      -0.9060      2.00000
    161      -0.8024      2.00000
    162      -0.4685      2.00499
    163      -0.1333      1.87739
    164       0.1563      0.01766
    165       0.8716     -0.00000
    166       1.1852     -0.00000
    167       1.1966     -0.00000
    168       1.2274     -0.00000
    169       1.2530     -0.00000
    170       1.2591     -0.00000
    171       1.4069     -0.00000
    172       1.4326     -0.00000
    173       1.4580     -0.00000
    174       1.5486     -0.00000
    175       1.5702     -0.00000
    176       1.7335     -0.00000
    177       1.7631     -0.00000
    178       1.9304     -0.00000
    179       2.0083     -0.00000
    180       2.0829     -0.00000
    181       2.2165     -0.00000
    182       2.2274     -0.00000
    183       2.5942     -0.00000
    184       2.6013     -0.00000
    185       2.6896     -0.00000
    186       2.7069     -0.00000
    187       2.8058     -0.00000
    188       2.8152     -0.00000
    189       2.9116     -0.00000
    190       2.9624     -0.00000
    191       2.9849     -0.00000
    192       3.0274     -0.00000
    193       3.0351     -0.00000
    194       3.0486     -0.00000
    195       3.0819     -0.00000
    196       3.3579     -0.00000
    197       3.3714     -0.00000
    198       3.4127     -0.00000
    199       3.4985     -0.00000
    200       3.5326     -0.00000
    201       3.6616     -0.00000
    202       3.7058     -0.00000
    203       3.7669     -0.00000
    204       3.7830     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3792      2.00000
      2     -26.0162      2.00000
      3     -25.7578      2.00000
      4     -25.4226      2.00000
      5     -25.2179      2.00000
      6     -24.0694      2.00000
      7     -21.0673      2.00000
      8     -21.0484      2.00000
      9     -21.0034      2.00000
     10     -21.0009      2.00000
     11     -20.9961      2.00000
     12     -20.9701      2.00000
     13     -20.9675      2.00000
     14     -20.8760      2.00000
     15     -20.8408      2.00000
     16     -20.7072      2.00000
     17     -20.3082      2.00000
     18     -20.3053      2.00000
     19     -20.2692      2.00000
     20     -20.2658      2.00000
     21     -20.2547      2.00000
     22     -20.1889      2.00000
     23     -16.6857      2.00000
     24     -11.2929      2.00000
     25     -11.2621      2.00000
     26     -11.0433      2.00000
     27     -10.8215      2.00000
     28     -10.6831      2.00000
     29     -10.4365      2.00000
     30     -10.3348      2.00000
     31     -10.3169      2.00000
     32     -10.2568      2.00000
     33     -10.1950      2.00000
     34     -10.1500      2.00000
     35     -10.0719      2.00000
     36      -9.9799      2.00000
     37      -9.8140      2.00000
     38      -9.7622      2.00000
     39      -9.7445      2.00000
     40      -9.6493      2.00000
     41      -9.5073      2.00000
     42      -9.2869      2.00000
     43      -9.1735      2.00000
     44      -9.1510      2.00000
     45      -9.0641      2.00000
     46      -8.9546      2.00000
     47      -8.9358      2.00000
     48      -8.8735      2.00000
     49      -8.8327      2.00000
     50      -8.8281      2.00000
     51      -8.6596      2.00000
     52      -8.4796      2.00000
     53      -8.2538      2.00000
     54      -8.1379      2.00000
     55      -8.0494      2.00000
     56      -7.9811      2.00000
     57      -7.9150      2.00000
     58      -7.8918      2.00000
     59      -7.8397      2.00000
     60      -7.8037      2.00000
     61      -7.7979      2.00000
     62      -7.6110      2.00000
     63      -7.5643      2.00000
     64      -7.5005      2.00000
     65      -7.1576      2.00000
     66      -7.0928      2.00000
     67      -6.9563      2.00000
     68      -6.9519      2.00000
     69      -6.9434      2.00000
     70      -6.9139      2.00000
     71      -6.7595      2.00000
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     74      -6.4884      2.00000
     75      -6.3158      2.00000
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     77      -6.2487      2.00000
     78      -6.1723      2.00000
     79      -6.1280      2.00000
     80      -6.0949      2.00000
     81      -5.9853      2.00000
     82      -5.9439      2.00000
     83      -5.8152      2.00000
     84      -5.7577      2.00000
     85      -5.6027      2.00000
     86      -5.5046      2.00000
     87      -5.4763      2.00000
     88      -5.4617      2.00000
     89      -5.3945      2.00000
     90      -5.3697      2.00000
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     93      -5.2144      2.00000
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     95      -5.0219      2.00000
     96      -4.9336      2.00000
     97      -4.9010      2.00000
     98      -4.8895      2.00000
     99      -4.8215      2.00000
    100      -4.8143      2.00000
    101      -4.7859      2.00000
    102      -4.7370      2.00000
    103      -4.6740      2.00000
    104      -4.6282      2.00000
    105      -4.5724      2.00000
    106      -4.4965      2.00000
    107      -4.4694      2.00000
    108      -4.4533      2.00000
    109      -4.3727      2.00000
    110      -4.3587      2.00000
    111      -4.3151      2.00000
    112      -4.2950      2.00000
    113      -4.2653      2.00000
    114      -4.1685      2.00000
    115      -4.0779      2.00000
    116      -4.0348      2.00000
    117      -3.9444      2.00000
    118      -3.9349      2.00000
    119      -3.8910      2.00000
    120      -3.8506      2.00000
    121      -3.8045      2.00000
    122      -3.7786      2.00000
    123      -3.6701      2.00000
    124      -3.6248      2.00000
    125      -3.5377      2.00000
    126      -3.5188      2.00000
    127      -3.4511      2.00000
    128      -3.4365      2.00000
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    131      -3.3054      2.00000
    132      -3.2750      2.00000
    133      -3.1684      2.00000
    134      -3.1297      2.00000
    135      -3.0020      2.00000
    136      -2.9525      2.00000
    137      -2.8587      2.00000
    138      -2.8238      2.00000
    139      -2.7567      2.00000
    140      -2.7498      2.00000
    141      -2.7130      2.00000
    142      -2.5718      2.00000
    143      -2.5423      2.00000
    144      -2.5305      2.00000
    145      -2.5119      2.00000
    146      -2.4140      2.00000
    147      -2.3663      2.00000
    148      -2.2281      2.00000
    149      -2.1879      2.00000
    150      -1.7896      2.00000
    151      -1.7746      2.00000
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    157      -1.4714      2.00000
    158      -1.4159      2.00000
    159      -1.3979      2.00000
    160      -1.3658      2.00000
    161      -1.3319      2.00000
    162      -1.2158      2.00000
    163      -1.1910      2.00000
    164       0.1460      0.04623
    165       0.9060     -0.00000
    166       0.9266     -0.00000
    167       1.3939     -0.00000
    168       1.4059     -0.00000
    169       2.0301     -0.00000
    170       2.0630     -0.00000
    171       2.1207     -0.00000
    172       2.1370     -0.00000
    173       2.1615     -0.00000
    174       2.2034     -0.00000
    175       2.3372     -0.00000
    176       2.3398     -0.00000
    177       2.5256     -0.00000
    178       2.5468     -0.00000
    179       2.6823     -0.00000
    180       2.6943     -0.00000
    181       2.7909     -0.00000
    182       2.7983     -0.00000
    183       2.9098     -0.00000
    184       2.9206     -0.00000
    185       2.9360     -0.00000
    186       2.9463     -0.00000
    187       2.9497     -0.00000
    188       2.9508     -0.00000
    189       3.1202     -0.00000
    190       3.1226     -0.00000
    191       3.1666     -0.00000
    192       3.1879     -0.00000
    193       3.3450     -0.00000
    194       3.3761     -0.00000
    195       3.8582     -0.00000
    196       3.8816     -0.00000
    197       3.8879     -0.00000
    198       3.9174     -0.00000
    199       3.9410     -0.00000
    200       3.9699     -0.00000
    201       4.0224     -0.00000
    202       4.0392     -0.00000
    203       4.0605     -0.00000
    204       4.1596     -0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -26.3805      2.00000
      2     -26.0135      2.00000
      3     -25.7597      2.00000
      4     -25.4228      2.00000
      5     -25.2179      2.00000
      6     -24.0699      2.00000
      7     -21.2112      2.00000
      8     -21.1445      2.00000
      9     -21.1337      2.00000
     10     -21.0427      2.00000
     11     -20.8780      2.00000
     12     -20.8351      2.00000
     13     -20.7085      2.00000
     14     -20.6286      2.00000
     15     -20.6266      2.00000
     16     -20.6266      2.00000
     17     -20.6262      2.00000
     18     -20.6232      2.00000
     19     -20.6150      2.00000
     20     -20.1638      2.00000
     21     -20.1479      2.00000
     22     -20.0620      2.00000
     23     -16.6865      2.00000
     24     -11.5550      2.00000
     25     -11.5179      2.00000
     26     -11.0751      2.00000
     27     -10.9913      2.00000
     28     -10.7750      2.00000
     29     -10.4587      2.00000
     30     -10.2719      2.00000
     31     -10.2391      2.00000
     32      -9.8333      2.00000
     33      -9.7880      2.00000
     34      -9.7628      2.00000
     35      -9.6921      2.00000
     36      -9.6825      2.00000
     37      -9.6554      2.00000
     38      -9.5845      2.00000
     39      -9.5657      2.00000
     40      -9.5462      2.00000
     41      -9.5334      2.00000
     42      -9.4416      2.00000
     43      -9.2996      2.00000
     44      -9.1557      2.00000
     45      -9.1502      2.00000
     46      -9.1182      2.00000
     47      -9.0456      2.00000
     48      -8.9404      2.00000
     49      -8.8445      2.00000
     50      -8.7365      2.00000
     51      -8.7298      2.00000
     52      -8.4477      2.00000
     53      -8.2574      2.00000
     54      -8.2427      2.00000
     55      -8.2023      2.00000
     56      -8.0858      2.00000
     57      -8.0687      2.00000
     58      -7.9831      2.00000
     59      -7.8654      2.00000
     60      -7.8037      2.00000
     61      -7.7068      2.00000
     62      -7.7003      2.00000
     63      -7.6160      2.00000
     64      -7.5297      2.00000
     65      -7.2496      2.00000
     66      -7.1963      2.00000
     67      -7.0188      2.00000
     68      -7.0078      2.00000
     69      -6.8449      2.00000
     70      -6.8204      2.00000
     71      -6.7100      2.00000
     72      -6.6024      2.00000
     73      -6.4936      2.00000
     74      -6.3923      2.00000
     75      -6.3302      2.00000
     76      -6.3065      2.00000
     77      -6.2744      2.00000
     78      -6.2637      2.00000
     79      -6.2540      2.00000
     80      -6.2387      2.00000
     81      -6.2231      2.00000
     82      -6.1473      2.00000
     83      -6.0469      2.00000
     84      -6.0374      2.00000
     85      -5.9871      2.00000
     86      -5.9040      2.00000
     87      -5.8776      2.00000
     88      -5.7574      2.00000
     89      -5.6065      2.00000
     90      -5.5889      2.00000
     91      -5.5483      2.00000
     92      -5.4440      2.00000
     93      -5.3313      2.00000
     94      -5.2506      2.00000
     95      -5.1221      2.00000
     96      -4.9600      2.00000
     97      -4.9125      2.00000
     98      -4.8807      2.00000
     99      -4.8651      2.00000
    100      -4.8602      2.00000
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    103      -4.7495      2.00000
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    106      -4.5760      2.00000
    107      -4.5358      2.00000
    108      -4.4767      2.00000
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    110      -4.2732      2.00000
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    112      -4.2354      2.00000
    113      -4.2166      2.00000
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    138      -2.6442      2.00000
    139      -2.6238      2.00000
    140      -2.4036      2.00000
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    142      -2.3377      2.00000
    143      -2.2589      2.00000
    144      -2.1859      2.00000
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    147      -2.1196      2.00000
    148      -1.7368      2.00000
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    150      -1.6867      2.00000
    151      -1.6694      2.00000
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    160      -0.6912      2.00001
    161      -0.6711      2.00003
    162      -0.6294      2.00009
    163      -0.5895      2.00028
    164       0.1554      0.01996
    165       0.8730     -0.00000
    166       0.9596     -0.00000
    167       1.5036     -0.00000
    168       1.5130     -0.00000
    169       1.5610     -0.00000
    170       1.5655     -0.00000
    171       1.5720     -0.00000
    172       1.6161     -0.00000
    173       1.6276     -0.00000
    174       1.6419     -0.00000
    175       1.6687     -0.00000
    176       1.6923     -0.00000
    177       1.7095     -0.00000
    178       1.7409     -0.00000
    179       2.0028     -0.00000
    180       2.0367     -0.00000
    181       2.1782     -0.00000
    182       2.2081     -0.00000
    183       2.2898     -0.00000
    184       2.3334     -0.00000
    185       2.3746     -0.00000
    186       2.4082     -0.00000
    187       2.4888     -0.00000
    188       2.5286     -0.00000
    189       2.6197     -0.00000
    190       2.6484     -0.00000
    191       2.8575     -0.00000
    192       2.9585     -0.00000
    193       2.9719     -0.00000
    194       3.0082     -0.00000
    195       3.0237     -0.00000
    196       3.0560     -0.00000
    197       3.0804     -0.00000
    198       3.1339     -0.00000
    199       3.4794     -0.00000
    200       3.5558     -0.00000
    201       3.6539     -0.00000
    202       3.6825     -0.00000
    203       3.7013     -0.00000
    204       3.7123     -0.00000

 k-point     4 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -26.3792      2.00000
      2     -26.0166      2.00000
      3     -25.7581      2.00000
      4     -25.4226      2.00000
      5     -25.2182      2.00000
      6     -24.0697      2.00000
      7     -21.0662      2.00000
      8     -21.0418      2.00000
      9     -21.0070      2.00000
     10     -20.9912      2.00000
     11     -20.9886      2.00000
     12     -20.9840      2.00000
     13     -20.9810      2.00000
     14     -20.8772      2.00000
     15     -20.8388      2.00000
     16     -20.7055      2.00000
     17     -20.2936      2.00000
     18     -20.2910      2.00000
     19     -20.2829      2.00000
     20     -20.2787      2.00000
     21     -20.2548      2.00000
     22     -20.1889      2.00000
     23     -16.6857      2.00000
     24     -11.1535      2.00000
     25     -11.0808      2.00000
     26     -11.0302      2.00000
     27     -10.9952      2.00000
     28     -10.8939      2.00000
     29     -10.6943      2.00000
     30     -10.5249      2.00000
     31     -10.4991      2.00000
     32     -10.3796      2.00000
     33     -10.1191      2.00000
     34     -10.0154      2.00000
     35      -9.9524      2.00000
     36      -9.8318      2.00000
     37      -9.6275      2.00000
     38      -9.4270      2.00000
     39      -9.3474      2.00000
     40      -9.3262      2.00000
     41      -9.3077      2.00000
     42      -9.2823      2.00000
     43      -9.2629      2.00000
     44      -9.2431      2.00000
     45      -9.1893      2.00000
     46      -9.0782      2.00000
     47      -8.9848      2.00000
     48      -8.8992      2.00000
     49      -8.8325      2.00000
     50      -8.8119      2.00000
     51      -8.8083      2.00000
     52      -8.7672      2.00000
     53      -8.6033      2.00000
     54      -8.4677      2.00000
     55      -8.2054      2.00000
     56      -7.9774      2.00000
     57      -7.8256      2.00000
     58      -7.7617      2.00000
     59      -7.6807      2.00000
     60      -7.6594      2.00000
     61      -7.6495      2.00000
     62      -7.6436      2.00000
     63      -7.6329      2.00000
     64      -7.5852      2.00000
     65      -7.5262      2.00000
     66      -7.4127      2.00000
     67      -6.8849      2.00000
     68      -6.7986      2.00000
     69      -6.6419      2.00000
     70      -6.5779      2.00000
     71      -6.4932      2.00000
     72      -6.4407      2.00000
     73      -6.4109      2.00000
     74      -6.3769      2.00000
     75      -6.3034      2.00000
     76      -6.2835      2.00000
     77      -6.2330      2.00000
     78      -6.2078      2.00000
     79      -6.1567      2.00000
     80      -6.1194      2.00000
     81      -6.0356      2.00000
     82      -5.9948      2.00000
     83      -5.9440      2.00000
     84      -5.9010      2.00000
     85      -5.8185      2.00000
     86      -5.7552      2.00000
     87      -5.6388      2.00000
     88      -5.5779      2.00000
     89      -5.5471      2.00000
     90      -5.3799      2.00000
     91      -5.3309      2.00000
     92      -5.2227      2.00000
     93      -5.1370      2.00000
     94      -5.0720      2.00000
     95      -5.0007      2.00000
     96      -4.9772      2.00000
     97      -4.9254      2.00000
     98      -4.9000      2.00000
     99      -4.8175      2.00000
    100      -4.7681      2.00000
    101      -4.7137      2.00000
    102      -4.6397      2.00000
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    104      -4.6017      2.00000
    105      -4.5894      2.00000
    106      -4.5673      2.00000
    107      -4.5639      2.00000
    108      -4.5450      2.00000
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    110      -4.4372      2.00000
    111      -4.3486      2.00000
    112      -4.2702      2.00000
    113      -4.1016      2.00000
    114      -3.9227      2.00000
    115      -3.8192      2.00000
    116      -3.8052      2.00000
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    142      -2.7392      2.00000
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    150      -1.9598      2.00000
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    164       0.1504      0.03335
    165       1.6857     -0.00000
    166       1.7177     -0.00000
    167       1.7220     -0.00000
    168       1.7284     -0.00000
    169       1.7340     -0.00000
    170       1.7435     -0.00000
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    177       2.2945     -0.00000
    178       2.3063     -0.00000
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    182       2.6608     -0.00000
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    185       3.1619     -0.00000
    186       3.1835     -0.00000
    187       3.2131     -0.00000
    188       3.2270     -0.00000
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    190       3.2916     -0.00000
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    192       3.3836     -0.00000
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    200       3.8828     -0.00000
    201       4.1454     -0.00000
    202       4.2965     -0.00000
    203       4.3089     -0.00000
    204       4.3401     -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
 19.121  26.681   0.001   0.001   0.000   0.003   0.001   0.000
 26.681  37.235   0.002   0.001   0.000   0.004   0.002   0.000
  0.001   0.002   4.285  -0.000  -0.000   7.989  -0.001  -0.000
  0.001   0.001  -0.000   4.285  -0.000  -0.001   7.989  -0.000
  0.000   0.000  -0.000  -0.000   4.285  -0.000  -0.000   7.989
  0.003   0.004   7.989  -0.001  -0.000  14.907  -0.001  -0.000
  0.001   0.002  -0.001   7.989  -0.000  -0.001  14.907  -0.000
  0.000   0.000  -0.000  -0.000   7.989  -0.000  -0.000  14.907
 total augmentation occupancy for first ion, spin component:           1
  5.544  -2.070  -0.005   0.027  -0.003   0.005  -0.008   0.001
 -2.070   0.885  -0.014  -0.030   0.002   0.001   0.007  -0.001
 -0.005  -0.014   2.978   0.006   0.006  -0.667   0.003  -0.002
  0.027  -0.030   0.006   2.894   0.005   0.003  -0.649  -0.002
 -0.003   0.002   0.006   0.005   2.895  -0.002  -0.001  -0.642
  0.005   0.001  -0.667   0.003  -0.002   0.158  -0.001   0.001
 -0.008   0.007   0.003  -0.649  -0.001  -0.001   0.153   0.000
  0.001  -0.001  -0.002  -0.002  -0.642   0.001   0.000   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   29220.41503-34651.10380 28586.71723   129.10178   -30.40507   -58.05861
  Hartree 33669.88232-28415.48154 32624.68706    54.10617     2.82216    -8.14677
  E(xc)   -1328.72999 -1329.82360 -1327.61457     0.24479    -0.02509    -0.09819
  Local  -67154.06495 58809.52715-65440.42568  -177.37443    15.26402    53.46181
  n-local   899.87973   905.49267   905.03417     2.50870    -4.39559    -0.72130
  augment   -24.05835   -20.34103   -23.14536    -1.01392     1.46823     2.43698
  Kinetic  4569.77569  4542.84224  4507.73675    -8.61194    17.00013    10.25708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -2.3438705    -14.3312441    -22.4537419     -1.0388564      1.7287850     -0.8689925
  in kB       -1.7854602    -10.9169283    -17.1042995     -0.7913564      1.3169144     -0.6619613
  external PRESSURE =      -9.9355626 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
 -----------------------------------------------------------------------------------------------
   -.315E+00 0.143E+03 0.323E+01   0.287E+00 -.144E+03 -.350E+01   0.271E-01 0.554E+00 0.317E+00   -.140E-05 -.899E-04 0.193E-04
   -.314E+00 0.845E+02 -.285E+01   0.261E+00 -.848E+02 0.230E+01   0.547E-01 0.311E+00 0.467E+00   -.117E-05 -.449E-05 0.553E-05
   -.289E+00 0.143E+03 -.248E+01   0.257E+00 -.144E+03 0.277E+01   0.341E-01 0.509E+00 -.348E+00   0.611E-06 -.105E-03 0.206E-04
   0.185E+00 0.892E+02 -.707E+00   -.226E+00 -.889E+02 0.874E+00   0.459E-01 -.268E+00 -.811E-01   0.307E-05 -.112E-04 -.265E-05
   0.165E+01 -.338E+02 0.545E+02   -.862E+00 0.332E+02 -.568E+02   -.857E+00 0.255E+00 0.209E+01   -.353E-05 0.277E-03 0.132E-03
   0.121E+02 -.371E+02 -.322E+02   -.123E+02 0.359E+02 0.341E+02   0.268E+00 0.115E+01 -.175E+01   0.320E-04 0.350E-03 -.965E-04
   -.115E+01 0.292E+02 0.183E+01   0.110E+01 -.289E+02 -.217E+01   0.128E+00 -.299E+00 0.330E+00   -.136E-05 0.594E-04 0.242E-05
   -.290E+01 0.211E+03 0.514E+02   0.290E+01 -.210E+03 -.530E+02   0.955E-02 -.110E+01 0.160E+01   0.496E-05 0.181E-04 -.134E-03
   0.196E+01 0.300E+02 -.862E+00   -.180E+01 -.296E+02 0.121E+01   -.143E+00 -.379E+00 -.404E+00   0.124E-04 0.741E-04 0.394E-05
   -.288E+01 0.213E+03 -.500E+02   0.288E+01 -.212E+03 0.516E+02   0.219E-02 -.134E+01 -.157E+01   0.616E-05 -.108E-03 -.905E-04
   0.170E+02 -.352E+03 0.929E+01   -.134E+02 0.348E+03 -.121E+02   -.316E+01 0.408E+01 0.308E+01   -.444E-03 0.538E-03 0.369E-03
   -.440E+00 0.142E+03 0.305E+01   0.399E+00 -.143E+03 -.319E+01   0.423E-01 0.246E+00 0.191E+00   -.303E-05 -.343E-04 -.353E-04
   -.644E+00 0.886E+02 0.114E+01   0.623E+00 -.883E+02 -.131E+01   0.227E-01 -.365E+00 0.774E-01   -.333E-05 0.193E-05 0.779E-05
   -.264E+00 0.141E+03 -.400E+01   0.233E+00 -.141E+03 0.407E+01   0.356E-01 0.402E+00 -.138E+00   -.289E-05 -.176E-04 -.397E-05
   0.674E-01 0.822E+02 0.256E+01   -.898E-01 -.826E+02 -.195E+01   0.226E-01 0.442E+00 -.497E+00   0.196E-05 0.125E-04 -.925E-05
   -.314E+01 -.373E+02 0.353E+02   0.329E+01 0.364E+02 -.370E+02   0.350E-01 0.897E+00 0.162E+01   0.140E-04 0.188E-03 -.939E-05
   0.191E+02 -.195E+02 -.373E+02   -.188E+02 0.197E+02 0.402E+02   -.224E+00 -.141E+01 -.242E+01   0.475E-04 0.346E-03 -.172E-03
   -.283E+00 0.265E+02 0.142E+01   0.552E+00 -.260E+02 -.140E+01   -.261E+00 -.522E+00 0.780E-01   -.281E-05 0.143E-03 0.212E-04
   -.286E+01 0.214E+03 0.504E+02   0.287E+01 -.212E+03 -.520E+02   -.689E-02 -.137E+01 0.160E+01   -.666E-05 -.697E-04 0.175E-03
   0.155E+01 0.226E+02 -.422E+01   -.166E+01 -.222E+02 0.402E+01   0.115E+00 -.563E-01 0.276E+00   0.755E-05 0.141E-03 -.284E-04
   -.291E+01 0.212E+03 -.519E+02   0.291E+01 -.210E+03 0.536E+02   0.247E-02 -.114E+01 -.166E+01   -.392E-05 0.897E-04 0.977E-04
   -.981E-01 0.143E+03 0.318E+01   0.969E-01 -.144E+03 -.347E+01   0.672E-02 0.528E+00 0.342E+00   -.398E-06 -.904E-04 0.266E-04
   0.433E+00 0.854E+02 -.267E+01   -.364E+00 -.858E+02 0.209E+01   -.774E-01 0.447E+00 0.504E+00   0.149E-05 0.618E-05 0.466E-05
   -.228E+00 0.143E+03 -.246E+01   0.204E+00 -.144E+03 0.276E+01   0.243E-01 0.493E+00 -.342E+00   -.662E-06 -.101E-03 0.165E-04
   -.178E+00 0.894E+02 -.431E+00   0.227E+00 -.891E+02 0.669E+00   -.514E-01 -.340E+00 -.155E+00   -.317E-05 -.755E-05 -.225E-05
   0.518E+00 -.212E+01 0.469E+02   -.210E+00 0.195E-01 -.506E+02   -.272E+00 0.171E+01 0.351E+01   -.250E-04 -.176E-03 -.198E-03
   -.922E+01 -.420E+02 -.355E+02   0.909E+01 0.409E+02 0.374E+02   0.113E+00 0.109E+01 -.172E+01   0.845E-05 0.276E-03 -.394E-04
   0.716E+00 0.323E+02 0.123E+01   -.778E+00 -.315E+02 -.188E+01   0.227E-01 -.763E+00 0.674E+00   0.739E-06 0.625E-04 -.142E-05
   -.280E+01 0.211E+03 0.513E+02   0.279E+01 -.210E+03 -.529E+02   0.989E-02 -.110E+01 0.162E+01   0.568E-05 0.683E-04 -.187E-03
   -.102E+01 0.291E+02 -.275E+01   0.106E+01 -.288E+02 0.306E+01   -.534E-01 -.376E+00 -.415E+00   -.926E-05 0.658E-04 0.339E-05
   -.282E+01 0.212E+03 -.500E+02   0.282E+01 -.211E+03 0.516E+02   0.254E-02 -.132E+01 -.157E+01   -.126E-04 -.158E-03 -.119E-03
   -.884E-01 0.143E+03 0.313E+01   0.733E-01 -.143E+03 -.323E+01   0.206E-01 0.309E+00 0.148E+00   0.295E-05 -.319E-04 -.391E-04
   0.535E+00 0.889E+02 0.121E+01   -.521E+00 -.885E+02 -.133E+01   -.148E-01 -.329E+00 0.270E-01   0.329E-05 0.118E-04 0.798E-05
   -.179E+00 0.142E+03 -.387E+01   0.175E+00 -.142E+03 0.394E+01   0.624E-02 0.385E+00 -.124E+00   0.320E-05 -.142E-04 0.238E-05
   -.117E+00 0.839E+02 0.286E+01   0.143E+00 -.844E+02 -.217E+01   -.318E-01 0.447E+00 -.579E+00   -.198E-05 0.123E-04 -.107E-04
   0.112E+02 -.310E+02 0.326E+02   -.116E+02 0.298E+02 -.343E+02   0.269E+00 0.101E+01 0.175E+01   -.285E-04 -.335E-04 -.194E-03
   -.742E+01 -.627E+01 -.422E+02   0.740E+01 0.397E+01 0.462E+02   -.329E-01 0.223E+01 -.409E+01   -.408E-05 0.207E-04 -.836E-05
   0.132E+01 0.304E+02 0.718E+00   -.139E+01 -.301E+02 -.480E+00   0.278E-01 -.180E+00 -.172E+00   0.147E-05 0.120E-03 0.821E-05
   -.289E+01 0.214E+03 0.503E+02   0.289E+01 -.212E+03 -.519E+02   0.422E-02 -.138E+01 0.159E+01   -.234E-04 -.187E-03 0.272E-03
   -.221E+01 0.283E+02 -.148E+01   0.213E+01 -.281E+02 0.124E+01   0.581E-01 -.190E+00 0.164E+00   -.591E-05 0.131E-03 -.194E-04
   -.283E+01 0.212E+03 -.519E+02   0.283E+01 -.211E+03 0.536E+02   0.139E-02 -.112E+01 -.165E+01   0.301E-04 0.272E-03 0.225E-03
   0.137E+02 -.349E+03 -.350E+02   -.131E+02 0.346E+03 0.363E+02   -.569E+00 0.288E+01 -.161E+01   0.102E-03 0.194E-03 -.246E-03
   -.173E+02 -.179E+03 0.153E+02   0.254E+02 0.169E+03 0.307E+00   -.837E+01 0.906E+01 -.153E+02   -.587E-04 0.418E-03 0.715E-05
   0.351E+01 -.445E+03 -.214E+01   0.186E+02 0.465E+03 0.872E+01   -.222E+02 -.206E+02 -.661E+01   0.131E-03 0.157E-03 0.185E-03
   0.259E+02 0.624E+03 0.502E+02   -.495E+02 -.645E+03 -.565E+02   0.236E+02 0.207E+02 0.635E+01   0.686E-04 0.408E-03 -.335E-03
   0.262E+02 0.626E+03 -.501E+02   -.500E+02 -.647E+03 0.566E+02   0.238E+02 0.207E+02 -.651E+01   0.373E-04 -.229E-03 -.648E-04
   -.586E+01 -.430E+03 0.917E+01   0.287E+02 0.450E+03 -.157E+02   -.228E+02 -.200E+02 0.657E+01   -.797E-04 -.440E-04 -.471E-04
   -.198E+02 -.363E+03 -.958E+02   0.531E+02 0.371E+03 0.997E+02   -.333E+02 -.703E+01 -.438E+01   0.161E-03 0.300E-03 -.248E-03
   0.262E+02 0.626E+03 0.506E+02   -.501E+02 -.646E+03 -.570E+02   0.239E+02 0.207E+02 0.645E+01   -.140E-03 -.206E-03 0.333E-03
   0.259E+02 0.620E+03 -.504E+02   -.496E+02 -.641E+03 0.563E+02   0.237E+02 0.202E+02 -.593E+01   0.289E-04 0.540E-03 0.382E-05
   0.338E+02 -.297E+03 0.444E+02   -.619E+02 0.296E+03 -.228E+02   0.282E+02 0.158E+01 -.214E+02   -.516E-04 0.359E-03 0.260E-03
   -.497E+02 -.445E+03 -.168E+02   0.713E+02 0.466E+03 0.230E+02   -.216E+02 -.211E+02 -.631E+01   0.859E-04 0.180E-03 0.194E-03
   0.259E+02 0.624E+03 0.502E+02   -.495E+02 -.644E+03 -.565E+02   0.236E+02 0.207E+02 0.627E+01   0.389E-04 0.388E-03 -.289E-03
   0.262E+02 0.625E+03 -.499E+02   -.499E+02 -.646E+03 0.564E+02   0.238E+02 0.206E+02 -.651E+01   -.507E-04 -.284E-03 -.208E-04
   -.428E+02 -.450E+03 0.721E+01   0.657E+02 0.470E+03 -.141E+02   -.229E+02 -.202E+02 0.692E+01   0.227E-04 0.421E-04 -.787E-04
   -.569E+00 -.196E+03 -.238E+02   -.267E+01 0.187E+03 0.794E+01   0.323E+01 0.958E+01 0.157E+02   -.512E-05 0.317E-03 -.194E-03
   0.262E+02 0.626E+03 0.508E+02   -.500E+02 -.646E+03 -.572E+02   0.238E+02 0.207E+02 0.643E+01   -.347E-04 -.831E-04 0.321E-03
   0.261E+02 0.622E+03 -.506E+02   -.497E+02 -.642E+03 0.565E+02   0.237E+02 0.204E+02 -.599E+01   0.178E-03 0.672E-03 -.341E-04
   0.403E+02 -.850E+02 0.317E+02   -.453E+02 0.858E+02 -.362E+02   0.506E+01 -.855E+00 0.451E+01   0.158E-03 -.318E-04 0.148E-03
   -.412E+02 0.109E+03 -.308E+02   0.464E+02 -.110E+03 0.354E+02   -.527E+01 0.802E+00 -.466E+01   0.153E-04 0.857E-04 -.276E-04
   -.417E+02 0.110E+03 0.311E+02   0.470E+02 -.111E+03 -.357E+02   -.530E+01 0.846E+00 0.469E+01   0.406E-04 -.171E-04 -.274E-04
   0.421E+02 -.844E+02 -.285E+02   -.472E+02 0.854E+02 0.329E+02   0.513E+01 -.101E+01 -.441E+01   -.189E-03 -.106E-05 0.179E-03
   0.491E+02 -.109E+03 0.689E+01   -.548E+02 0.114E+03 -.102E+02   0.561E+01 -.493E+01 0.346E+01   0.945E-04 -.220E-04 -.325E-04
   -.416E+02 0.110E+03 -.309E+02   0.468E+02 -.111E+03 0.356E+02   -.529E+01 0.846E+00 -.469E+01   -.477E-04 -.367E-05 -.494E-05
   -.412E+02 0.109E+03 0.303E+02   0.465E+02 -.110E+03 -.349E+02   -.527E+01 0.850E+00 0.464E+01   -.128E-04 0.914E-04 -.101E-04
   -.372E+02 -.114E+03 0.256E+02   0.426E+02 0.120E+03 -.261E+02   -.556E+01 -.577E+01 0.383E+00   0.270E-04 0.477E-04 0.691E-04
   0.360E+02 -.809E+02 0.310E+02   -.411E+02 0.816E+02 -.354E+02   0.501E+01 -.789E+00 0.445E+01   0.160E-03 -.759E-05 0.161E-03
   -.412E+02 0.110E+03 -.309E+02   0.465E+02 -.110E+03 0.356E+02   -.527E+01 0.817E+00 -.467E+01   0.183E-04 0.790E-04 -.401E-04
   -.415E+02 0.110E+03 0.311E+02   0.468E+02 -.111E+03 -.357E+02   -.529E+01 0.855E+00 0.469E+01   -.314E-04 -.158E-04 0.363E-04
   0.355E+02 -.842E+02 -.336E+02   -.407E+02 0.851E+02 0.382E+02   0.511E+01 -.931E+00 -.453E+01   0.193E-04 -.184E-04 -.431E-06
   -.417E+02 0.110E+03 -.310E+02   0.469E+02 -.111E+03 0.357E+02   -.530E+01 0.836E+00 -.469E+01   -.136E-03 -.458E-05 -.661E-04
   -.412E+02 0.109E+03 0.304E+02   0.464E+02 -.110E+03 -.350E+02   -.527E+01 0.820E+00 0.464E+01   0.151E-03 0.868E-04 -.145E-03
   0.950E+01 -.425E+02 0.489E+01   -.853E+01 0.304E+02 -.786E+01   -.847E+00 0.955E+01 0.245E+01   0.187E-04 -.141E-03 -.560E-04
   0.520E+02 -.458E+03 -.716E+02   -.607E+02 0.461E+03 0.818E+02   0.909E+01 -.157E+01 -.111E+02   0.326E-04 -.103E-03 -.819E-04
   -.218E+03 -.767E+03 -.938E+02   0.262E+03 0.782E+03 0.872E+02   -.444E+02 -.151E+02 0.659E+01   0.279E-03 -.354E-03 -.477E-03
   0.278E+02 -.772E+03 0.361E+03   -.219E+02 0.788E+03 -.410E+03   -.615E+01 -.155E+02 0.481E+02   0.129E-03 -.307E-03 0.556E-03
   0.583E+02 -.788E+03 -.335E+03   -.722E+02 0.805E+03 0.379E+03   0.138E+02 -.164E+02 -.448E+02   -.142E-03 -.390E-03 -.450E-03
   0.175E+03 -.756E+03 0.183E+02   -.214E+03 0.768E+03 -.475E+01   0.399E+02 -.121E+02 -.138E+02   -.659E-03 -.106E-03 0.425E-03
   0.632E+02 -.857E+03 -.955E+02   -.681E+02 0.915E+03 0.110E+03   0.451E+01 -.541E+02 -.134E+02   0.119E-03 -.797E-03 -.405E-03
   -.206E+03 -.882E+03 0.272E+03   0.223E+03 0.901E+03 -.292E+03   -.172E+02 -.203E+02 0.222E+02   -.455E-03 -.878E-03 0.582E-03
 -----------------------------------------------------------------------------------------------
   -.626E+02 0.320E+02 0.235E+02   -.114E-12 -.171E-11 0.114E-12   0.626E+02 -.320E+02 -.235E+02   -.378E-03 0.237E-02 0.972E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.50297      7.78306      0.68444        -0.001476      0.003935      0.050768
      6.50715      9.75469      4.81609         0.001487     -0.002222     -0.086403
      0.75530      7.77812      2.08740         0.001219      0.007613     -0.049527
      0.75560      9.70769      3.44396         0.004644      0.008219      0.086018
      6.56382     13.71152      4.72958        -0.069976     -0.306040     -0.181666
      0.78920     13.61012      3.32970         0.023655     -0.024569      0.139389
      6.49695     11.61463      0.71774         0.074194      0.016871     -0.007739
      6.47620      5.81181      4.79033         0.001263      0.022268     -0.031562
      0.76128     11.61064      2.07895         0.018701      0.017689     -0.051829
      0.72755      5.79235      3.40345         0.001546      0.024868      0.030229
      2.47393     16.63903      5.64300         0.391960     -0.453430      0.307275
      6.50604      7.79528      6.12144         0.001030      0.002310      0.059101
      6.50768      9.72400     10.17681         0.001630     -0.025504     -0.098224
      0.75692      7.81085      7.51968         0.003890     -0.003556     -0.069826
      0.76379      9.78958      8.80913        -0.000192      0.036349      0.112550
      6.49953     13.60574     10.28089         0.177414      0.041452     -0.166208
      0.75992     13.75008      8.92865         0.078877     -1.211457      0.441172
      6.51670     11.75121      6.09120         0.007084      0.007904      0.096241
      6.47649      5.79171     10.21422        -0.002678      0.026014     -0.027632
      0.75957     11.77224      7.49212         0.007193      0.290296      0.079240
      0.72974      5.81609      8.83239        -0.001303      0.011602      0.039642
      2.67193      7.78275      0.68509         0.005135      0.007462      0.051085
      2.67676      9.74745      4.80833        -0.008655      0.052764     -0.076937
      4.58785      7.78596      2.08805        -0.000030     -0.008298     -0.048599
      4.59574      9.71217      3.44850        -0.002691     -0.024031      0.082525
      2.71193     13.66791      4.69084         0.035359     -0.384099     -0.203900
      4.64942     13.64590      3.35320        -0.024895     -0.033883      0.131815
      2.69476     11.61492      0.73184        -0.040005     -0.015146      0.027247
      2.64397      5.80578      4.78818        -0.000691      0.030484     -0.031888
      4.60384     11.63164      2.11448        -0.012801      0.009697     -0.105534
      4.56049      5.79860      3.40390        -0.000135      0.028259      0.029876
      2.67016      7.78936      6.12062         0.005127      0.018227      0.049269
      2.68135      9.72661     10.18253        -0.001103     -0.004371     -0.091699
      4.58815      7.80170      7.51226         0.001835      0.009360     -0.057495
      4.59394      9.77743      8.80371        -0.006069      0.006305      0.109056
      2.67380     13.59407     10.29885        -0.133349     -0.092495     -0.017851
      4.57449     13.67213      8.93733        -0.059789     -0.070768     -0.054721
      2.68344     11.73701      6.10610        -0.041480      0.104275      0.066000
      2.64472      5.79163     10.21585         0.001974      0.024017     -0.029367
      4.60334     11.76565      7.49496        -0.015506      0.003164     -0.077405
      4.56011      5.81040      8.83186        -0.002032      0.019189      0.034047
      4.65768     16.70911      8.02506         0.050572     -0.448461     -0.256308
      2.74394     15.06230      5.61097        -0.335693     -0.264257      0.321440
      0.85747     14.93761      2.29154        -0.019802      0.119831     -0.040267
      2.55991      4.50562      5.86236         0.012306     -0.032275      0.021064
      0.64173      4.48288      2.34021         0.014099     -0.034879     -0.015989
      2.78340     14.91567      0.50121        -0.000180      0.120564      0.079851
      1.02929     15.21546      8.25928         0.045822      0.864173     -0.518995
      2.55852      4.48505      0.44527         0.014004     -0.033719      0.016677
      0.64431      4.52966      7.74188         0.014714     -0.037677     -0.016594
      6.54459     15.03993      5.73306         0.125277      0.303541      0.134898
      4.70158     14.95624      2.29797         0.014789      0.096547     -0.077739
      6.39009      4.51325      5.86633         0.012448     -0.036768      0.019763
      4.47597      4.48978      2.33978         0.012721     -0.034752     -0.016303
      6.60765     14.93283      0.47718        -0.064113      0.142128      0.077881
      4.53026     15.10021      8.04921        -0.008951      0.230801     -0.080681
      6.39096      4.48598      0.44445         0.014303     -0.032995      0.014861
      4.47462      4.52144      7.74438         0.014351     -0.034767     -0.016849
      0.09527     15.03069      1.63369         0.007673     -0.045778      0.018475
      7.15120      4.43069      6.51844        -0.006272      0.018079     -0.003787
      1.40141      4.39489      1.68877        -0.008666      0.017578      0.003966
      2.01275     15.03126      1.14482         0.046456     -0.028515     -0.019821
      0.34323     15.77614      7.85115        -0.070012     -0.149682      0.154254
      7.15014      4.39792      1.09666        -0.009117      0.017254     -0.005520
      1.40712      4.44009      7.09277        -0.007935      0.015570      0.002900
      7.24073     15.72711      5.66480        -0.244855     -0.156450     -0.097910
      3.93667     15.03985      1.63825        -0.003834     -0.053141      0.053100
      3.31993      4.42116      6.51512        -0.005281      0.021883     -0.005469
      5.23483      4.40052      1.68749        -0.008273      0.020963      0.006364
      5.84675     15.03651      1.13198        -0.033458      0.015076      0.052397
      3.31814      4.39833      1.09693        -0.008982      0.018270     -0.003765
      5.23686      4.43597      7.09377        -0.007462      0.015955      0.003937
      3.31956     19.06232      7.09048         0.116374     -2.529298     -0.520921
      3.67089     17.37771      6.70293         0.376571      0.720649     -0.977566
      6.16813     17.16027      7.80147         0.001832      0.125280     -0.044386
      2.63148     17.14066      4.16294        -0.218371      0.622560     -0.403330
      4.20756     17.24771      9.45200        -0.120440      0.275949     -0.274821
      0.95305     16.94557      6.12566         0.611616      0.142902     -0.242356
      3.24130     19.93579      7.31304        -0.403685      3.071327      0.871271
      4.46461     18.25285      5.66383        -0.340905     -1.214188      1.329749
 -----------------------------------------------------------------------------------
    total drift:                                0.031927     -0.015510      0.001871


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -445.1773219675 eV

  energy  without entropy=     -445.1832943015  energy(sigma->0) =     -445.17931275
 


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




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



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   0.926   0.057   1.707
    2        0.722   0.929   0.061   1.713
    3        0.723   0.927   0.057   1.707
    4        0.722   0.933   0.062   1.717
    5        0.704   0.926   0.159   1.789
    6        0.707   0.931   0.151   1.789
    7        0.724   0.942   0.060   1.725
    8        0.706   0.916   0.148   1.770
    9        0.723   0.942   0.060   1.725
   10        0.706   0.917   0.148   1.771
   11        0.627   0.952   0.488   2.067
   12        0.724   0.928   0.057   1.710
   13        0.722   0.932   0.062   1.717
   14        0.724   0.926   0.057   1.707
   15        0.722   0.922   0.060   1.705
   16        0.709   0.929   0.151   1.790
   17        0.705   0.927   0.171   1.803
   18        0.723   0.925   0.057   1.705
   19        0.706   0.918   0.148   1.772
   20        0.724   0.914   0.055   1.692
   21        0.706   0.916   0.148   1.770
   22        0.723   0.926   0.057   1.707
   23        0.722   0.926   0.061   1.710
   24        0.723   0.927   0.057   1.707
   25        0.722   0.935   0.063   1.720
   26        0.706   0.913   0.155   1.774
   27        0.708   0.927   0.152   1.787
   28        0.723   0.945   0.060   1.728
   29        0.706   0.916   0.148   1.770
   30        0.724   0.943   0.060   1.727
   31        0.706   0.917   0.148   1.771
   32        0.724   0.928   0.057   1.709
   33        0.722   0.931   0.062   1.715
   34        0.724   0.927   0.057   1.708
   35        0.722   0.924   0.060   1.707
   36        0.709   0.934   0.151   1.794
   37        0.706   0.912   0.151   1.769
   38        0.722   0.922   0.056   1.700
   39        0.706   0.918   0.148   1.772
   40        0.722   0.921   0.056   1.699
   41        0.706   0.916   0.148   1.770
   42        0.621   0.942   0.482   2.045
   43        1.237   2.979   0.006   4.222
   44        1.247   2.936   0.009   4.191
   45        1.247   2.932   0.009   4.188
   46        1.247   2.932   0.009   4.188
   47        1.246   2.937   0.009   4.192
   48        1.244   2.954   0.010   4.209
   49        1.247   2.932   0.009   4.188
   50        1.246   2.933   0.009   4.188
   51        1.245   2.940   0.010   4.195
   52        1.247   2.935   0.009   4.191
   53        1.247   2.932   0.009   4.188
   54        1.247   2.932   0.009   4.188
   55        1.247   2.936   0.009   4.192
   56        1.236   2.967   0.005   4.208
   57        1.247   2.932   0.009   4.188
   58        1.247   2.932   0.009   4.188
   59        0.137   0.006   0.000   0.143
   60        0.139   0.006   0.000   0.145
   61        0.139   0.006   0.000   0.145
   62        0.137   0.006   0.000   0.143
   63        0.149   0.006   0.000   0.156
   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        0.138   0.006   0.000   0.144
   71        0.139   0.006   0.000   0.145
   72        0.139   0.006   0.000   0.145
   73        0.157   0.009   0.001   0.168
   74        0.992   2.031   0.013   3.035
   75        1.474   3.753   0.006   5.232
   76        1.476   3.754   0.006   5.237
   77        1.476   3.745   0.006   5.227
   78        1.474   3.747   0.005   5.226
   79        1.471   3.777   0.009   5.258
   80        1.499   3.598   0.006   5.102
--------------------------------------------------
tot          61.80  110.46    5.01  177.27
 

 total amount of memory used by VASP MPI-rank0   810247. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       9232. 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):      755.915
                            User time (sec):      754.311
                          System time (sec):        1.604
                         Elapsed time (sec):      755.960
  
                   Maximum memory used (kb):     1587756.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       167508
                          Major page faults:            0
                 Voluntary context switches:         8423