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 2024.09.13  18:28:37
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


 INCAR:
   SYSTEM = No title
   PREC = Normal
   ENCUT = 400.000
   IBRION = -1
   NSW = 0
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 60
   ALGO = Normal (blocked Davidson)
   ISPIN = 2
   MAGMOM = -0.003 0 -0.001 0.001 0 0.017 0.061 0.015 -0.001 0.006 3*0.001 0 -0.003 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.172 0.017 0 0.017 -0.041 0.006 2*0 0.001 0 -0.001 -0.008 0.023 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 19*0 0.106 0.004
   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 0.99 0.32 0.75
   NPAR = 3

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 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 Cl 06Sep2000                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 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
 
 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         = 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   168.010    0.54E-04    0.25E-03    0.48E-07
   0      7    10.119   164.674    0.53E-04    0.25E-03    0.47E-07
   1      7    10.119    69.222    0.45E-03    0.63E-03    0.13E-06
   1      7    10.119    56.786    0.45E-03    0.62E-03    0.13E-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
  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 Cl 06Sep2000                  :
 energy of atom  3       EATOM= -409.7259
 kinetic energy error for atom=    0.0089 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  5       EATOM= -264.5486
 kinetic energy error for atom=    0.0736 (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  0.986  0.460  0.139-  64 1.13   3 1.48  23 2.27  12 2.51
   2  0.472  0.663  0.735-  21 2.00
   3  0.122  0.474  0.231-  64 1.45   1 1.48  20 2.52  10 2.56  31 2.59
   4  0.950  0.683  0.341-
   5  0.006  0.239  0.431-   6 2.29  25 2.29  16 2.33
   6  0.256  0.239  0.316-  71 1.70  24 2.29   5 2.29   8 2.33
   7  0.006  0.312  0.062-  75 2.06  14 2.19  27 2.34   8 2.34  18 2.37
   8  0.256  0.312  0.186-   6 2.33   7 2.34  26 2.34  10 2.37  40 2.60
   9  0.006  0.388  0.436-  40 1.46  29 2.34  10 2.34  16 2.37  13 2.54
  10  0.256  0.388  0.312-  40 1.49  28 2.34   9 2.34   8 2.37   3 2.56
  11  0.833  0.467  0.608-  32 1.85  13 2.14  33 2.63
  12  0.841  0.538  0.240-  56 0.50  41 1.10  23 1.73   1 2.51
  13  0.095  0.439  0.628-  11 2.14  39 2.30   9 2.54
  14  0.001  0.309  0.860-  18 2.17   7 2.19  35 2.62  36 2.66
  15  0.256  0.239  0.816-  34 2.29  17 2.33
  16  0.006  0.312  0.562-   5 2.33  17 2.34  36 2.34   9 2.37  40 2.39
  17  0.256  0.312  0.686-  30 1.95  15 2.33  16 2.34  19 2.37
  18  0.006  0.388  0.936-  14 2.17  19 2.34  38 2.34   7 2.37  39 2.55
  19  0.256  0.388  0.812-  30 1.13  18 2.34  37 2.34  17 2.37  39 2.38
  20  0.414  0.467  0.126-  31 0.94  48 1.35  23 2.42   3 2.52
  21  0.278  0.613  0.776-   2 2.00
  22  0.685  0.393  0.169-  29 1.65  42 1.88  27 2.14  23 2.41
  23  0.711  0.488  0.185-  48 1.29  62 1.43  56 1.67  12 1.73  41 1.82   1 2.27  22 2.41  20 2.42

  24  0.506  0.239  0.431-   6 2.29  25 2.29
  25  0.756  0.239  0.316-   5 2.29  24 2.29  27 2.33
  26  0.506  0.312  0.062-  42 1.60  75 1.95  34 2.33  27 2.34   8 2.34  37 2.37
  27  0.756  0.312  0.186-  75 1.53  42 1.84  22 2.14  25 2.33   7 2.34  26 2.34  29 2.37
  28  0.506  0.388  0.436-  66 0.72  29 2.34  10 2.34
  29  0.756  0.388  0.312-  22 1.65   9 2.34  28 2.34  27 2.37
  30  0.371  0.374  0.756-  19 1.13  17 1.95  37 2.24  33 2.61
  31  0.377  0.498  0.084-  20 0.94  60 1.62  48 1.70   3 2.59
  32  0.595  0.456  0.624-  33 1.63  11 1.85
  33  0.587  0.453  0.775-  32 1.63  38 2.13  37 2.47  30 2.61  11 2.63
  34  0.506  0.239  0.931-  74 1.59  53 1.76  15 2.29  35 2.29  26 2.33
  35  0.756  0.239  0.816-  74 1.18  34 2.29  36 2.33  14 2.62
  36  0.756  0.312  0.686-  35 2.33  16 2.34  38 2.37  14 2.66
  37  0.506  0.388  0.936-  65 1.00  63 1.19  42 2.12  30 2.24  38 2.34  19 2.34  26 2.37  33 2.47

  38  0.756  0.388  0.812-  33 2.13  18 2.34  37 2.34  36 2.37
  39  0.114  0.471  0.826-  13 2.30  19 2.38  18 2.55
  40  0.144  0.354  0.390-   9 1.46  10 1.49  16 2.39   8 2.60
  41  0.834  0.511  0.319-  56 0.66  12 1.10  23 1.82
  42  0.685  0.343  0.041-  75 1.47  26 1.60  27 1.84  22 1.88  37 2.12
  43  0.144  0.802  0.727-
  44  0.677  0.043  0.944-
  45  0.007  0.635  0.146-
  46  0.337  0.594  0.203-
  47  0.176  0.589  0.972-
  48  0.585  0.478  0.111-  23 1.29  20 1.35  31 1.70
  49  0.865  0.169  0.552-
  50  0.221  0.111  0.296-
  51  0.117  0.162  0.976-
  52  0.470  0.097  0.254-
  53  0.490  0.187  0.038-  34 1.76
  54  0.589  0.128  0.834-
  55  0.199  0.719  0.798-
  56  0.816  0.530  0.278-  12 0.50  41 0.66  23 1.67
  57  0.748  0.693  0.569-
  58  0.698  0.772  0.011-
  59  0.350  0.664  0.384-
  60  0.281  0.548  0.022-  31 1.62
  61  0.423  0.607  0.544-
  62  0.751  0.459  0.075-  23 1.43
  63  0.383  0.416  0.948-  37 1.19
  64  0.124  0.451  0.109-   1 1.13   3 1.45
  65  0.560  0.399  0.016-  37 1.00
  66  0.528  0.361  0.431-  28 0.72
  67  0.149  0.936  0.635-
  68  0.750  0.146  0.455-
  69  0.128  0.054  0.357-
  70  0.969  0.183  0.915-
  71  0.236  0.180  0.243-   6 1.70
  72  0.316  0.151  0.052-
  73  0.694  0.151  0.747-
  74  0.687  0.213  0.893-  35 1.18  34 1.59
  75  0.749  0.289  0.056-  42 1.47  27 1.53  26 1.95   7 2.06
 
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The distance between some ions is very small. Please check the          |
|     nearest-neighbor list in the OUTCAR file.                               |
|     I HOPE YOU KNOW WHAT YOU ARE DOING!                                     |
|                                                                             |
 -----------------------------------------------------------------------------

  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 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 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 constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 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 overall 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)
     0.986361820  0.460364860  0.139142130
     0.471747080  0.663034470  0.735230810
     0.121654860  0.473995080  0.230599250
     0.950271230  0.682963750  0.340963090
     0.006350440  0.238824740  0.431303940
     0.256350440  0.238824740  0.316318540
     0.006350440  0.311742100  0.061921080
     0.256350440  0.311742100  0.185701400
     0.006350440  0.388246230  0.435533530
     0.256350440  0.388246230  0.312088950
     0.832889330  0.466884570  0.608054130
     0.841179080  0.538078580  0.240435750
     0.094829070  0.439188910  0.627588440
     0.000573640  0.308997190  0.859861570
     0.256350440  0.238824740  0.816318540
     0.006350440  0.311742100  0.561921080
     0.256350440  0.311742100  0.685701400
     0.006350440  0.388246230  0.935533530
     0.256350440  0.388246230  0.812088950
     0.414202660  0.467035110  0.126057340
     0.277565450  0.613000480  0.776123000
     0.684537230  0.393119170  0.168889260
     0.711248740  0.487690840  0.185386400
     0.506350440  0.238824740  0.431303940
     0.756350440  0.238824740  0.316318540
     0.506350440  0.311742100  0.061921080
     0.756350440  0.311742100  0.185701400
     0.506350440  0.388246230  0.435533530
     0.756350440  0.388246230  0.312088950
     0.370502490  0.373903880  0.755637850
     0.376585160  0.497717060  0.084419150
     0.595390280  0.455530980  0.624374860
     0.587188070  0.452798000  0.774700010
     0.506350440  0.238824740  0.931303940
     0.756350440  0.238824740  0.816318540
     0.756350440  0.311742100  0.685701400
     0.506350440  0.388246230  0.935533530
     0.756350440  0.388246230  0.812088950
     0.113894730  0.471341750  0.826060520
     0.144231130  0.353697480  0.390117070
     0.833854050  0.510736460  0.318715930
     0.684714100  0.343058060  0.041360650
     0.144156180  0.802279120  0.727180740
     0.677002880  0.043038980  0.943942830
     0.006550810  0.635265690  0.146210030
     0.336963060  0.593906170  0.203059630
     0.175539980  0.589253590  0.972445000
     0.585160140  0.477615010  0.110595420
     0.865371250  0.169154790  0.551986690
     0.221332580  0.110656270  0.296157130
     0.117204470  0.162371350  0.976085260
     0.470253770  0.096676410  0.254427950
     0.490138340  0.186594100  0.037622420
     0.589378910  0.127754410  0.834122820
     0.198546370  0.719040930  0.797990920
     0.815562930  0.529665930  0.278276090
     0.748087570  0.692901670  0.569362100
     0.697623930  0.771709360  0.010857400
     0.350479000  0.664222670  0.384006660
     0.280815610  0.548091940  0.022001000
     0.422546070  0.607274980  0.543990440
     0.750577190  0.458817110  0.075380710
     0.383045240  0.416078480  0.948350920
     0.123588700  0.450841800  0.108641130
     0.560405910  0.398696150  0.015516420
     0.527846450  0.360515320  0.430718550
     0.149487460  0.936128970  0.635325550
     0.750159910  0.145958930  0.455143230
     0.128386000  0.054436800  0.357239410
     0.968928660  0.183002510  0.914812250
     0.235619740  0.179757040  0.242798150
     0.315924760  0.151152510  0.052476400
     0.694217540  0.150970210  0.746863950
     0.687451410  0.213153580  0.893046750
     0.748515630  0.288544020  0.055921780

  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

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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    3    1    2

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.043498497  0.000000000  0.000000000     0.333333333  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
     0.043498497  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
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.333333  0.000000  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.043498  0.000000  0.000000      2.000000
  0.000000  0.000000  0.046137      1.000000
  0.043498  0.000000  0.046137      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    189
   number of dos      NEDOS =    301   number of ions     NIONS =     75
   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 =              40  14   5  15   1
   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  =      2    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   =     60;   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 35.45  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  6.00  7.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =   1.11  0.73  0.99  0.32  0.75
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     299.0000    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 =  0.13E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.04       189.25
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.854412  1.614604  9.932518  0.730019
  Thomas-Fermi vector in A             =   1.971004
 
 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
 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           39
 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       0.167
   0.04349850  0.00000000  0.00000000       0.333
   0.00000000  0.00000000  0.04613712       0.167
   0.04349850  0.00000000  0.04613712       0.333
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.167
   0.33333333  0.00000000  0.00000000       0.333
   0.00000000  0.00000000  0.50000000       0.167
   0.33333333  0.00000000  0.50000000       0.333
 
 position of ions in fractional coordinates (direct lattice) 
   0.98636182  0.46036486  0.13914213
   0.47174708  0.66303447  0.73523081
   0.12165486  0.47399508  0.23059925
   0.95027123  0.68296375  0.34096309
   0.00635044  0.23882474  0.43130394
   0.25635044  0.23882474  0.31631854
   0.00635044  0.31174210  0.06192108
   0.25635044  0.31174210  0.18570140
   0.00635044  0.38824623  0.43553353
   0.25635044  0.38824623  0.31208895
   0.83288933  0.46688457  0.60805413
   0.84117908  0.53807858  0.24043575
   0.09482907  0.43918891  0.62758844
   0.00057364  0.30899719  0.85986157
   0.25635044  0.23882474  0.81631854
   0.00635044  0.31174210  0.56192108
   0.25635044  0.31174210  0.68570140
   0.00635044  0.38824623  0.93553353
   0.25635044  0.38824623  0.81208895
   0.41420266  0.46703511  0.12605734
   0.27756545  0.61300048  0.77612300
   0.68453723  0.39311917  0.16888926
   0.71124874  0.48769084  0.18538640
   0.50635044  0.23882474  0.43130394
   0.75635044  0.23882474  0.31631854
   0.50635044  0.31174210  0.06192108
   0.75635044  0.31174210  0.18570140
   0.50635044  0.38824623  0.43553353
   0.75635044  0.38824623  0.31208895
   0.37050249  0.37390388  0.75563785
   0.37658516  0.49771706  0.08441915
   0.59539028  0.45553098  0.62437486
   0.58718807  0.45279800  0.77470001
   0.50635044  0.23882474  0.93130394
   0.75635044  0.23882474  0.81631854
   0.75635044  0.31174210  0.68570140
   0.50635044  0.38824623  0.93553353
   0.75635044  0.38824623  0.81208895
   0.11389473  0.47134175  0.82606052
   0.14423113  0.35369748  0.39011707
   0.83385405  0.51073646  0.31871593
   0.68471410  0.34305806  0.04136065
   0.14415618  0.80227912  0.72718074
   0.67700288  0.04303898  0.94394283
   0.00655081  0.63526569  0.14621003
   0.33696306  0.59390617  0.20305963
   0.17553998  0.58925359  0.97244500
   0.58516014  0.47761501  0.11059542
   0.86537125  0.16915479  0.55198669
   0.22133258  0.11065627  0.29615713
   0.11720447  0.16237135  0.97608526
   0.47025377  0.09667641  0.25442795
   0.49013834  0.18659410  0.03762242
   0.58937891  0.12775441  0.83412282
   0.19854637  0.71904093  0.79799092
   0.81556293  0.52966593  0.27827609
   0.74808757  0.69290167  0.56936210
   0.69762393  0.77170936  0.01085740
   0.35047900  0.66422267  0.38400666
   0.28081561  0.54809194  0.02200100
   0.42254607  0.60727498  0.54399044
   0.75057719  0.45881711  0.07538071
   0.38304524  0.41607848  0.94835092
   0.12358870  0.45084180  0.10864113
   0.56040591  0.39869615  0.01551642
   0.52784645  0.36051532  0.43071855
   0.14948746  0.93612897  0.63532555
   0.75015991  0.14595893  0.45514323
   0.12838600  0.05443680  0.35723941
   0.96892866  0.18300251  0.91481225
   0.23561974  0.17975704  0.24279815
   0.31592476  0.15115251  0.05247640
   0.69421754  0.15097021  0.74686395
   0.68745141  0.21315358  0.89304675
   0.74851563  0.28854402  0.05592178
 
 position of ions in cartesian coordinates  (Angst):
   7.55858926 11.65929252  1.50791944
   3.61504505 16.79214359  7.96788745
   0.93225336 12.00449420  2.49906403
   7.28202346 17.29687653  3.69510566
   0.04866406  6.04852313  4.67415294
   1.96443906  6.04852313  3.42802626
   0.04866406  7.89524277  0.67105484
   1.96443906  7.89524277  2.01249435
   0.04866406  9.83280167  4.71999010
   1.96443906  9.83280167  3.38218909
   6.38251422 11.82441200  6.58964070
   6.44603941 13.62748573  2.60566474
   0.72668465 11.12298617  6.80133910
   0.00439586  7.82572463  9.31854340
   1.96443906  6.04852313  8.84665626
   0.04866406  7.89524277  6.08968484
   1.96443906  7.89524277  7.43112435
   0.04866406  9.83280167 10.13862010
   1.96443906  9.83280167  8.80081909
   3.17407640 11.82822460  1.36611617
   2.12701180 15.52497276  8.41104674
   5.24567725  9.95621472  1.83029682
   5.45037022 12.35135575  2.00908062
   3.88021406  6.04852313  4.67415294
   5.79598906  6.04852313  3.42802626
   3.88021406  7.89524277  0.67105484
   5.79598906  7.89524277  2.01249435
   3.88021406  9.83280167  4.71999010
   5.79598906  9.83280167  3.38218909
   2.83919763  9.46956445  8.18904385
   2.88580974 12.60528180  0.91487228
   4.56253525 11.53686871  6.76651270
   4.49968090 11.46765271  8.39562543
   3.88021406  6.04852313 10.09278294
   5.79598906  6.04852313  8.84665626
   5.79598906  7.89524277  7.43112435
   3.88021406  9.83280167 10.13862010
   5.79598906  9.83280167  8.80081909
   0.87278671 11.93729543  8.95223263
   1.10525757  8.95781312  4.22780012
   6.38990697 12.93501373  3.45400740
   5.24703262  8.68835704  0.44823612
   1.10468322 20.31868145  7.88064675
   5.18794077  1.09001382 10.22975387
   0.05019951 16.08886592  1.58451611
   2.58218163 15.04138644  2.20061001
   1.34518042 14.92355427 10.53863930
   4.48414067 12.09617327  1.19855132
   6.63142643  4.28404804  5.98202328
   1.69609369  2.80250283  3.20953182
   0.89814957  4.11224928 10.57808974
   3.60360166  2.44844609  2.75730185
   3.75597911  4.72571950  0.40772395
   4.51646953  3.23553374  9.03960587
   1.52148069 18.21057440  8.64803508
   6.24974029 13.41442528  3.01575034
   5.73266986 17.54856627  6.17032511
   5.34596194 19.54446559  0.11766447
   2.68575562 16.82223618  4.16158002
   2.15191810 13.88108609  0.23843056
   3.23801279 15.37996760  5.89536584
   5.75174806 11.62009389  0.81692035
   2.93531398 10.53768680 10.27752549
   0.94707257 11.41810960  1.17737217
   4.29444653 10.09745843  0.16815548
   4.04494013  9.13048310  4.66780891
   1.14553735 23.70858952  6.88518817
   5.74855041  3.69658505  4.93250552
   0.98383476  1.37867728  3.87149637
   7.42499721  4.63475817  9.91405820
   1.80557763  4.55256275  2.63126668
   2.42096303  3.82811870  0.56870039
   5.31985843  3.82350173  8.09395881
   5.26800890  5.39837020  9.67817982
   5.73595012  7.30772356  0.60603887
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   38281
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   38169
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:   38176
 k-point  4 :   0.3333 0.0000 0.5000  plane waves:   38178

 maximum and minimum number of plane-waves per node :     38281    38169

 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   477776. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       8408. kBytes
   fftplans  :      26165. kBytes
   grid      :      99554. kBytes
   one-center:        460. kBytes
   wavefun   :     313189. 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     299.0000000 magnetization       0.4450000
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         2355
 Maximum index for augmentation-charges         1520 (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  :  3168
 total energy-change (2. order) : 0.2787444E+04  (-0.1035989E+05)
 number of electron     299.0000000 magnetization       0.4450000
 augmentation part      299.0000000 magnetization       0.4450000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -31954.62332478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       177.99037510
  PAW double counting   =     10239.95902789    -9563.30171726
  entropy T*S    EENTRO =         0.00615399
  eigenvalues    EBANDS =      -530.12374646
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      2787.44385412 eV

  energy without entropy =     2787.43770013  energy(sigma->0) =     2787.44180279


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




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



 eigenvalue-minimisations  :  4185
 total energy-change (2. order) :-0.2011368E+04  (-0.1941444E+04)
 number of electron     299.0000000 magnetization       0.4450000
 augmentation part      299.0000000 magnetization       0.4450000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -31954.62332478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       177.99037510
  PAW double counting   =     10239.95902789    -9563.30171726
  entropy T*S    EENTRO =        -0.00076074
  eigenvalues    EBANDS =     -2541.48445807
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       776.07622779 eV

  energy without entropy =      776.07698853  energy(sigma->0) =      776.07648137


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




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



 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.3480979E+03  (-0.3279716E+03)
 number of electron     299.0000000 magnetization       0.4450000
 augmentation part      299.0000000 magnetization       0.4450000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -31954.62332478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       177.99037510
  PAW double counting   =     10239.95902789    -9563.30171726
  entropy T*S    EENTRO =        -0.04679546
  eigenvalues    EBANDS =     -2889.53630202
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       427.97834912 eV

  energy without entropy =      428.02514458  energy(sigma->0) =      427.99394761


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




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



 eigenvalue-minimisations  :  4329
 total energy-change (2. order) :-0.2349872E+02  (-0.2292518E+02)
 number of electron     299.0000000 magnetization       0.4450000
 augmentation part      299.0000000 magnetization       0.4450000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -31954.62332478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       177.99037510
  PAW double counting   =     10239.95902789    -9563.30171726
  entropy T*S    EENTRO =        -0.03226983
  eigenvalues    EBANDS =     -2913.04954922
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       404.47962754 eV

  energy without entropy =      404.51189737  energy(sigma->0) =      404.49038415


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




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



 eigenvalue-minimisations  :  4671
 total energy-change (2. order) :-0.9991474E+00  (-0.9866843E+00)
 number of electron     299.0000128 magnetization       0.4133673
 augmentation part       -3.5190565 magnetization       0.3073351

 Broyden mixing:
  rms(total) = 0.26201E+03    rms(broyden)= 0.26201E+03
  rms(prec ) = 0.26203E+03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -31954.62332478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       177.99037510
  PAW double counting   =     10239.95902789    -9563.30171726
  entropy T*S    EENTRO =        -0.03006061
  eigenvalues    EBANDS =     -2914.05090585
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       403.48048013 eV

  energy without entropy =      403.51054074  energy(sigma->0) =      403.49050033


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




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



 eigenvalue-minimisations  :  4626
 total energy-change (2. order) :-0.2497946E+02  (-0.5857581E+02)
 number of electron     299.0000031 magnetization       0.3638365
 augmentation part      -11.7680943 magnetization       0.3210799

 Broyden mixing:
  rms(total) = 0.86067E+02    rms(broyden)= 0.86067E+02
  rms(prec ) = 0.86342E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4392
  1.4392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32437.19582110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       210.56731359
  PAW double counting   =   1774303.21771674 -1773640.89729459
  entropy T*S    EENTRO =         0.04201055
  eigenvalues    EBANDS =     -2474.76999472
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       378.50101611 eV

  energy without entropy =      378.45900555  energy(sigma->0) =      378.48701259


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




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



 eigenvalue-minimisations  :  5589
 total energy-change (2. order) :-0.1558840E+04  (-0.1469274E+04)
 number of electron     299.0000166 magnetization       0.3274166
 augmentation part       -0.9908089 magnetization       1.1727781

 Broyden mixing:
  rms(total) = 0.73340E+02    rms(broyden)= 0.73339E+02
  rms(prec ) = 0.77983E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9076
  1.5438  0.2714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -33413.38400969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       173.97234271
  PAW double counting   =   3532137.38404905 -3531475.77839687
  entropy T*S    EENTRO =        -0.00800800
  eigenvalues    EBANDS =     -3020.06209622
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1180.33903339 eV

  energy without entropy =    -1180.33102539  energy(sigma->0) =    -1180.33636406


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




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



 eigenvalue-minimisations  :  4581
 total energy-change (2. order) : 0.1486534E+04  (-0.1114015E+04)
 number of electron     299.0000175 magnetization       0.3052705
 augmentation part        0.3944577 magnetization       0.1766805

 Broyden mixing:
  rms(total) = 0.35935E+02    rms(broyden)= 0.35935E+02
  rms(prec ) = 0.36319E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9774
  1.9314  0.7328  0.2679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -31877.86010786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       170.32856163
  PAW double counting   =   4137114.13475787 -4136449.95450961
  entropy T*S    EENTRO =         0.00647568
  eigenvalues    EBANDS =     -3067.99701031
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       306.19525302 eV

  energy without entropy =      306.18877734  energy(sigma->0) =      306.19309446


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




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



 eigenvalue-minimisations  :  3879
 total energy-change (2. order) : 0.1278873E+03  (-0.2509407E+03)
 number of electron     299.0000133 magnetization       0.2917949
 augmentation part       -4.9558531 magnetization      -0.0192081

 Broyden mixing:
  rms(total) = 0.22316E+02    rms(broyden)= 0.22315E+02
  rms(prec ) = 0.22778E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0600
  2.4279  0.7591  0.7591  0.2938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -31654.47398762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       193.02431316
  PAW double counting   =   5156007.38955056 -5155347.07024863
  entropy T*S    EENTRO =         0.08457958
  eigenvalues    EBANDS =     -3182.40869483
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       434.08259785 eV

  energy without entropy =      433.99801827  energy(sigma->0) =      434.05440465


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




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



 eigenvalue-minimisations  :  4761
 total energy-change (2. order) :-0.1364618E+03  (-0.1378691E+03)
 number of electron     299.0000011 magnetization       0.2654219
 augmentation part       -7.1997573 magnetization       0.2964717

 Broyden mixing:
  rms(total) = 0.18462E+02    rms(broyden)= 0.18460E+02
  rms(prec ) = 0.19755E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0059
  2.6158  1.1114  0.5132  0.5132  0.2760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32223.20858990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       198.58226125
  PAW double counting   =   6158938.69927707 -6158281.31731838
  entropy T*S    EENTRO =         0.03634931
  eigenvalues    EBANDS =     -2752.70823514
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       297.62082984 eV

  energy without entropy =      297.58448054  energy(sigma->0) =      297.60871341


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




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



 eigenvalue-minimisations  :  4338
 total energy-change (2. order) : 0.1089745E+03  (-0.9155395E+02)
 number of electron     299.0000073 magnetization       0.2552373
 augmentation part       -8.0024633 magnetization       0.2869851

 Broyden mixing:
  rms(total) = 0.13023E+02    rms(broyden)= 0.13021E+02
  rms(prec ) = 0.13685E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9152
  2.5942  1.1391  0.5136  0.5136  0.2902  0.4403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -31985.93542322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       198.17664461
  PAW double counting   =   6306513.29782426 -6305855.33433591
  entropy T*S    EENTRO =        -0.03328381
  eigenvalues    EBANDS =     -2881.11322482
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       406.59528675 eV

  energy without entropy =      406.62857056  energy(sigma->0) =      406.60638135


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




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



 eigenvalue-minimisations  :  4311
 total energy-change (2. order) : 0.2664178E+02  (-0.4417850E+02)
 number of electron     299.0000126 magnetization       0.2489528
 augmentation part       -6.7070575 magnetization       0.1542192

 Broyden mixing:
  rms(total) = 0.12115E+02    rms(broyden)= 0.12114E+02
  rms(prec ) = 0.13518E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8135
  2.6199  1.1537  0.5321  0.5321  0.4581  0.2932  0.1051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -31982.53955567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.74630387
  PAW double counting   =   6227220.68922213 -6226563.22075351
  entropy T*S    EENTRO =        -0.00787114
  eigenvalues    EBANDS =     -2856.96736827
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       433.23706305 eV

  energy without entropy =      433.24493419  energy(sigma->0) =      433.23968676


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




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



 eigenvalue-minimisations  :  4491
 total energy-change (2. order) : 0.4085074E+02  (-0.2509250E+02)
 number of electron     299.0000160 magnetization       0.2426759
 augmentation part       -4.5454307 magnetization       0.1438793

 Broyden mixing:
  rms(total) = 0.13987E+02    rms(broyden)= 0.13986E+02
  rms(prec ) = 0.14426E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7681
  2.4452  1.2571  0.6130  0.6130  0.4525  0.2926  0.2358  0.2358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32008.73584280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       197.66703885
  PAW double counting   =   6267094.22622728 -6266436.86299790
  entropy T*S    EENTRO =        -0.02831266
  eigenvalues    EBANDS =     -2789.71539796
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       474.08780044 eV

  energy without entropy =      474.11611309  energy(sigma->0) =      474.09723799


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




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



 eigenvalue-minimisations  :  4716
 total energy-change (2. order) :-0.1193916E+02  (-0.9592498E+01)
 number of electron     299.0000014 magnetization       0.2363312
 augmentation part       -8.7507417 magnetization       0.0396618

 Broyden mixing:
  rms(total) = 0.10772E+02    rms(broyden)= 0.10770E+02
  rms(prec ) = 0.11636E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7416
  2.4742  1.3500  0.7159  0.7159  0.3924  0.2950  0.3013  0.3013  0.1282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32024.39019098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.54557325
  PAW double counting   =   6086827.79645434 -6086171.19731024
  entropy T*S    EENTRO =        -0.06149552
  eigenvalues    EBANDS =     -2789.08148015
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       462.14863632 eV

  energy without entropy =      462.21013184  energy(sigma->0) =      462.16913483


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




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



 eigenvalue-minimisations  :  4230
 total energy-change (2. order) : 0.1393479E+02  (-0.7088762E+01)
 number of electron     299.0000056 magnetization       0.2299190
 augmentation part       -6.3826105 magnetization       0.0334415

 Broyden mixing:
  rms(total) = 0.10122E+02    rms(broyden)= 0.10121E+02
  rms(prec ) = 0.11291E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7226
  2.5094  1.4804  0.7440  0.7440  0.3782  0.3782  0.4146  0.2889  0.1440  0.1440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32020.72911147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.61514230
  PAW double counting   =   6070389.71928728 -6069733.44886933
  entropy T*S    EENTRO =        -0.00790252
  eigenvalues    EBANDS =     -2778.60220581
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       476.08342608 eV

  energy without entropy =      476.09132860  energy(sigma->0) =      476.08606025


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




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



 eigenvalue-minimisations  :  4356
 total energy-change (2. order) :-0.7284570E+00  (-0.2276113E+01)
 number of electron     299.0000169 magnetization       0.2183594
 augmentation part       -8.0346464 magnetization       0.3045549

 Broyden mixing:
  rms(total) = 0.96933E+01    rms(broyden)= 0.96914E+01
  rms(prec ) = 0.10482E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6937
  2.5617  1.5831  0.7690  0.7690  0.4217  0.4217  0.3778  0.2910  0.1588  0.1588
  0.1181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32028.42588003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       202.15977431
  PAW double counting   =   6051633.40883178 -6050977.21597937
  entropy T*S    EENTRO =        -0.01187872
  eigenvalues    EBANDS =     -2772.09698450
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       475.35496910 eV

  energy without entropy =      475.36684782  energy(sigma->0) =      475.35892868


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




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



 eigenvalue-minimisations  :  4059
 total energy-change (2. order) : 0.5966855E+01  (-0.1201185E+01)
 number of electron     299.0000087 magnetization       0.1477312
 augmentation part       -6.0781851 magnetization       0.3512869

 Broyden mixing:
  rms(total) = 0.80758E+01    rms(broyden)= 0.80742E+01
  rms(prec ) = 0.93684E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7325
  2.6954  1.8828  0.8181  0.8181  0.5454  0.5454  0.4421  0.2941  0.2324  0.2324
  0.1632  0.1205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32009.80063724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       202.09850878
  PAW double counting   =   6040352.07564101 -6039695.85564409
  entropy T*S    EENTRO =         0.03610480
  eigenvalues    EBANDS =     -2784.76923506
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       481.32182384 eV

  energy without entropy =      481.28571904  energy(sigma->0) =      481.30978891


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




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



 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.3132054E+01  (-0.3000483E+01)
 number of electron     299.0000061 magnetization       0.0442201
 augmentation part       -6.8337530 magnetization       0.8715252

 Broyden mixing:
  rms(total) = 0.64759E+01    rms(broyden)= 0.64745E+01
  rms(prec ) = 0.71899E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7479
  2.4211  2.4211  0.8567  0.8113  0.8113  0.5232  0.5232  0.2825  0.2911  0.2911
  0.1873  0.1873  0.1156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32187.60697210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       202.84774733
  PAW double counting   =   6012902.19109012 -6012245.90892593
  entropy T*S    EENTRO =         0.03034437
  eigenvalues    EBANDS =     -2610.90059956
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       478.18976985 eV

  energy without entropy =      478.15942547  energy(sigma->0) =      478.17965506


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




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



 eigenvalue-minimisations  :  4653
 total energy-change (2. order) :-0.1156043E+02  (-0.4511344E+01)
 number of electron     299.0000074 magnetization       0.0017034
 augmentation part       -9.3773679 magnetization       0.6471355

 Broyden mixing:
  rms(total) = 0.82968E+01    rms(broyden)= 0.82941E+01
  rms(prec ) = 0.91459E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7281
  2.6755  2.2399  1.0490  0.7440  0.7440  0.6181  0.4403  0.4403  0.2820  0.2820
  0.2011  0.2011  0.1582  0.1184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32145.05720241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       206.05342860
  PAW double counting   =   5943106.41874382 -5942450.36453524
  entropy T*S    EENTRO =        -0.04785552
  eigenvalues    EBANDS =     -2667.91032558
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       466.62933930 eV

  energy without entropy =      466.67719482  energy(sigma->0) =      466.64529114


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




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



 eigenvalue-minimisations  :  4077
 total energy-change (2. order) : 0.2239117E+02  (-0.5756240E+01)
 number of electron     299.0000030 magnetization      -0.0036667
 augmentation part       -7.9268777 magnetization       0.5042588

 Broyden mixing:
  rms(total) = 0.62821E+01    rms(broyden)= 0.62791E+01
  rms(prec ) = 0.66424E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6951
  2.8000  2.1893  1.1050  0.7581  0.7581  0.6058  0.4402  0.4402  0.2758  0.2758
  0.2044  0.2044  0.1299  0.1299  0.1101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32168.01053597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       204.83902980
  PAW double counting   =   6010765.61915628 -6010109.18404877
  entropy T*S    EENTRO =        -0.07354564
  eigenvalues    EBANDS =     -2621.70662762
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       489.02051371 eV

  energy without entropy =      489.09405936  energy(sigma->0) =      489.04502893


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




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



 eigenvalue-minimisations  :  3465
 total energy-change (2. order) : 0.2065731E+01  (-0.3926034E+00)
 number of electron     299.0000039 magnetization       0.0681206
 augmentation part       -7.8010102 magnetization       1.1393180

 Broyden mixing:
  rms(total) = 0.67193E+01    rms(broyden)= 0.67190E+01
  rms(prec ) = 0.70180E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6670
  2.5325  2.5325  1.0617  0.7258  0.6705  0.6705  0.4642  0.4642  0.1747  0.2738
  0.2266  0.2266  0.1775  0.1775  0.1743  0.1189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32166.17426656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       204.88828640
  PAW double counting   =   6016790.47482921 -6016134.02265376
  entropy T*S    EENTRO =        -0.05949712
  eigenvalues    EBANDS =     -2621.55753884
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       491.08624496 eV

  energy without entropy =      491.14574208  energy(sigma->0) =      491.10607733


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




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



 eigenvalue-minimisations  :  4860
 total energy-change (2. order) :-0.1404409E+01  (-0.1889507E+01)
 number of electron     299.0000065 magnetization       0.0641192
 augmentation part       -7.7183383 magnetization       1.8613502

 Broyden mixing:
  rms(total) = 0.74792E+01    rms(broyden)= 0.74783E+01
  rms(prec ) = 0.77911E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6405
  2.5336  2.5336  1.0564  0.7568  0.6601  0.6601  0.4623  0.4623  0.1890  0.1890
  0.2726  0.2308  0.2308  0.1947  0.1947  0.1405  0.1202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32159.70594623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       204.20360133
  PAW double counting   =   5972518.11465343 -5971861.57780382
  entropy T*S    EENTRO =         0.00792786
  eigenvalues    EBANDS =     -2628.89768237
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       489.68183582 eV

  energy without entropy =      489.67390797  energy(sigma->0) =      489.67919320


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




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



 eigenvalue-minimisations  :  3375
 total energy-change (2. order) :-0.3572116E+00  (-0.8777642E-01)
 number of electron     299.0000066 magnetization       0.0614868
 augmentation part       -7.7573578 magnetization       1.8757482

 Broyden mixing:
  rms(total) = 0.77210E+01    rms(broyden)= 0.77210E+01
  rms(prec ) = 0.80380E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6048
  2.5337  2.5337  1.0560  0.7573  0.6600  0.6600  0.4623  0.4623  0.1867  0.1867
  0.2726  0.2309  0.2309  0.1947  0.1947  0.1404  0.1203  0.0036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32159.37379381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       204.18657794
  PAW double counting   =   5976615.08134485 -5975958.57179088
  entropy T*S    EENTRO =        -0.00463052
  eigenvalues    EBANDS =     -2629.53016895
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       489.32462426 eV

  energy without entropy =      489.32925478  energy(sigma->0) =      489.32616777


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




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



 eigenvalue-minimisations  :  4077
 total energy-change (2. order) : 0.4213549E+00  (-0.8722047E-01)
 number of electron     299.0000067 magnetization       0.1406747
 augmentation part       -7.6584518 magnetization       2.3703482

 Broyden mixing:
  rms(total) = 0.75518E+01    rms(broyden)= 0.75518E+01
  rms(prec ) = 0.78664E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6159
  2.6267  2.4489  1.0700  0.7547  0.6639  0.6639  0.3854  0.4572  0.4572  0.3009
  0.3009  0.2741  0.2315  0.2315  0.2181  0.1833  0.1833  0.1240  0.1268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32159.22432384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       204.12185644
  PAW double counting   =   5986619.79409491 -5985963.31815200
  entropy T*S    EENTRO =         0.00173085
  eigenvalues    EBANDS =     -2629.16631279
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       489.74597919 eV

  energy without entropy =      489.74424834  energy(sigma->0) =      489.74540224


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




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



 eigenvalue-minimisations  :  4068
 total energy-change (2. order) :-0.1850610E+00  (-0.6514090E+00)
 number of electron     299.0000063 magnetization      -0.0738318
 augmentation part       -7.4761648 magnetization       1.1197441

 Broyden mixing:
  rms(total) = 0.77190E+01    rms(broyden)= 0.77186E+01
  rms(prec ) = 0.80121E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6364
  2.5430  2.5430  0.9472  0.9472  0.5913  0.5913  0.6452  0.6452  0.4587  0.4587
  0.3596  0.3596  0.2772  0.2449  0.2449  0.2366  0.1914  0.1914  0.1302  0.1224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32155.42530183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       203.76195062
  PAW double counting   =   5965303.86366709 -5964647.24665620
  entropy T*S    EENTRO =         0.06740170
  eigenvalues    EBANDS =     -2632.99722884
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       489.56091817 eV

  energy without entropy =      489.49351647  energy(sigma->0) =      489.53845094


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




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



 eigenvalue-minimisations  :  3591
 total energy-change (2. order) : 0.1694422E+01  (-0.4099885E+01)
 number of electron     299.0000027 magnetization      -0.0657926
 augmentation part       -7.5824195 magnetization       2.0248585

 Broyden mixing:
  rms(total) = 0.81254E+01    rms(broyden)= 0.81235E+01
  rms(prec ) = 0.84354E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6054
  2.5387  2.5387  0.9497  0.9497  0.5484  0.5484  0.6416  0.6416  0.4612  0.4612
  0.3502  0.3502  0.2770  0.2456  0.2456  0.2373  0.1916  0.1916  0.1302  0.1224
  0.0913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32154.42642529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       205.09533137
  PAW double counting   =   5941493.55779335 -5940836.71046836
  entropy T*S    EENTRO =         0.02191776
  eigenvalues    EBANDS =     -2633.81989414
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       491.25534033 eV

  energy without entropy =      491.23342256  energy(sigma->0) =      491.24803440


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




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



 eigenvalue-minimisations  :  3339
 total energy-change (2. order) :-0.8144534E+00  (-0.2636447E+00)
 number of electron     299.0000023 magnetization      -0.1439941
 augmentation part       -7.5727341 magnetization       1.6730668

 Broyden mixing:
  rms(total) = 0.83976E+01    rms(broyden)= 0.83974E+01
  rms(prec ) = 0.87010E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5918
  2.5275  2.5275  0.9585  0.9585  0.6086  0.6086  0.6387  0.6387  0.4596  0.4596
  0.3470  0.3470  0.2767  0.2454  0.2454  0.2374  0.1916  0.1916  0.1302  0.1224
  0.1493  0.1493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32154.00911857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       204.91135268
  PAW double counting   =   5942510.23853627 -5941853.41046735
  entropy T*S    EENTRO =         0.03168423
  eigenvalues    EBANDS =     -2634.85818592
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       490.44088697 eV

  energy without entropy =      490.40920274  energy(sigma->0) =      490.43032556


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




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



 eigenvalue-minimisations  :  4275
 total energy-change (2. order) : 0.1926779E+01  (-0.2882554E+00)
 number of electron     299.0000026 magnetization      -0.0535996
 augmentation part       -6.7871462 magnetization       3.6776012

 Broyden mixing:
  rms(total) = 0.78536E+01    rms(broyden)= 0.78522E+01
  rms(prec ) = 0.80645E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5852
  2.5022  2.5022  0.9685  0.9685  0.6124  0.6124  0.6523  0.6523  0.3553  0.4406
  0.4406  0.3909  0.3909  0.2756  0.2433  0.2433  0.2378  0.1916  0.1916  0.1225
  0.1301  0.1672  0.1672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32152.11341705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       204.74191303
  PAW double counting   =   5932305.64992288 -5931648.74158016
  entropy T*S    EENTRO =        -0.00633400
  eigenvalues    EBANDS =     -2634.69992388
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       492.36766644 eV

  energy without entropy =      492.37400044  energy(sigma->0) =      492.36977778


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




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



 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.5305753E+03  (-0.5283610E+03)
 number of electron     299.0000112 magnetization      -0.0513626
 augmentation part       -6.7194997 magnetization       2.4499282

 Broyden mixing:
  rms(total) = 0.92517E+01    rms(broyden)= 0.90888E+01
  rms(prec ) = 0.94320E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5628
  2.4983  2.4983  0.9705  0.9705  0.6258  0.6258  0.6515  0.6515  0.3616  0.4414
  0.4414  0.3927  0.3927  0.2756  0.2435  0.2435  0.2380  0.1916  0.1916  0.1301
  0.1225  0.1668  0.1668  0.0143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32155.65773759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       204.66453548
  PAW double counting   =   5951276.36710107 -5950619.37750940
  entropy T*S    EENTRO =        -0.03359524
  eigenvalues    EBANDS =     -3161.70751517
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -38.20763522 eV

  energy without entropy =      -38.17403998  energy(sigma->0) =      -38.19643681


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




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



 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.5338692E+03  (-0.4368840E+03)
 number of electron     299.0000077 magnetization      -0.0557769
 augmentation part       -6.5087685 magnetization       0.8746591

 Broyden mixing:
  rms(total) = 0.75405E+01    rms(broyden)= 0.74131E+01
  rms(prec ) = 0.77500E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5376
  2.4956  2.4956  0.9672  0.9672  0.6023  0.6023  0.6543  0.6543  0.3446  0.4391
  0.4391  0.3904  0.3904  0.2753  0.2430  0.2430  0.2384  0.1915  0.1915  0.1301
  0.1225  0.1659  0.1659  0.0150  0.0150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32156.53448054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       209.55745668
  PAW double counting   =   5951108.68980936 -5950451.79224032
  entropy T*S    EENTRO =        -0.00128510
  eigenvalues    EBANDS =     -2631.79480317
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       495.66154254 eV

  energy without entropy =      495.66282764  energy(sigma->0) =      495.66197091


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




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



 eigenvalue-minimisations  :  3573
 total energy-change (2. order) :-0.4428222E+01  (-0.8182091E+00)
 number of electron     299.0000066 magnetization      -0.0595763
 augmentation part       -6.4488716 magnetization       0.7782074

 Broyden mixing:
  rms(total) = 0.75336E+01    rms(broyden)= 0.75285E+01
  rms(prec ) = 0.78380E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5258
  2.4993  2.4993  0.9699  0.9699  0.5015  0.5015  0.6581  0.6581  0.3652  0.3652
  0.3908  0.3908  0.4306  0.4306  0.2754  0.2418  0.2418  0.2384  0.1914  0.1914
  0.1745  0.1745  0.1300  0.1225  0.0048  0.0533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32157.02774670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       205.65263530
  PAW double counting   =   5951392.75727103 -5950735.82689674
  entropy T*S    EENTRO =        -0.02964897
  eigenvalues    EBANDS =     -2631.82937858
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       491.23332097 eV

  energy without entropy =      491.26296994  energy(sigma->0) =      491.24320396


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




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



 eigenvalue-minimisations  :  3501
 total energy-change (2. order) :-0.4170551E+01  (-0.4363784E+00)
 number of electron     299.0000061 magnetization      -0.0624480
 augmentation part       -6.2966060 magnetization       0.9124351

 Broyden mixing:
  rms(total) = 0.76518E+01    rms(broyden)= 0.76513E+01
  rms(prec ) = 0.79590E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5187
  2.4926  2.4926  0.9770  0.9770  0.6179  0.6179  0.6581  0.6581  0.3741  0.3903
  0.3903  0.4290  0.4290  0.2170  0.2170  0.2755  0.2416  0.2416  0.2383  0.1912
  0.1912  0.1763  0.1763  0.1299  0.1225  0.0047  0.0786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32157.88323860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       202.96778614
  PAW double counting   =   5940389.33808597 -5939732.17024296
  entropy T*S    EENTRO =        -0.02768057
  eigenvalues    EBANDS =     -2632.69902547
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       487.06277014 eV

  energy without entropy =      487.09045071  energy(sigma->0) =      487.07199700


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




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



 eigenvalue-minimisations  :  3519
 total energy-change (2. order) : 0.7657953E+00  (-0.8928767E+00)
 number of electron     299.0000069 magnetization      -0.0633730
 augmentation part       -6.2542597 magnetization       0.1114336

 Broyden mixing:
  rms(total) = 0.75228E+01    rms(broyden)= 0.75221E+01
  rms(prec ) = 0.78282E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5180
  2.4615  2.4615  0.9907  0.9907  0.6484  0.6484  0.6622  0.6622  0.3702  0.3702
  0.3862  0.3862  0.4301  0.4301  0.2557  0.2557  0.2751  0.2440  0.2440  0.2405
  0.1912  0.1912  0.1765  0.1765  0.1296  0.1226  0.0047  0.0979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32158.86609841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       203.31700804
  PAW double counting   =   5954947.17538506 -5954290.13039346
  entropy T*S    EENTRO =         0.00141268
  eigenvalues    EBANDS =     -2631.20583411
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       487.82856544 eV

  energy without entropy =      487.82715275  energy(sigma->0) =      487.82809454


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




----------------------------------------- Iteration    1(  34)  ---------------------------------------



 eigenvalue-minimisations  :  3627
 total energy-change (2. order) : 0.1007186E+01  (-0.2134744E+00)
 number of electron     299.0000064 magnetization      -0.0474102
 augmentation part       -6.0810694 magnetization       0.8774991

 Broyden mixing:
  rms(total) = 0.72982E+01    rms(broyden)= 0.72980E+01
  rms(prec ) = 0.75838E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5152
  2.4315  2.4315  1.0013  1.0013  0.5783  0.5783  0.6652  0.6652  0.5048  0.5048
  0.3949  0.3949  0.4328  0.4328  0.2883  0.2593  0.2593  0.2469  0.2469  0.2754
  0.2491  0.1916  0.1916  0.1994  0.1532  0.1288  0.1228  0.1048  0.0047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32156.16097644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       203.81489485
  PAW double counting   =   5965286.74234780 -5964629.70054507
  entropy T*S    EENTRO =        -0.02917046
  eigenvalues    EBANDS =     -2633.36788527
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       488.83575104 eV

  energy without entropy =      488.86492149  energy(sigma->0) =      488.84547452


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




----------------------------------------- Iteration    1(  35)  ---------------------------------------



 eigenvalue-minimisations  :  3465
 total energy-change (2. order) :-0.8381760E+00  (-0.2113327E+00)
 number of electron     299.0000056 magnetization      -0.0474444
 augmentation part       -5.8154119 magnetization       0.5631779

 Broyden mixing:
  rms(total) = 0.72942E+01    rms(broyden)= 0.72939E+01
  rms(prec ) = 0.75813E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4966
  2.4203  2.4203  1.0029  1.0029  0.5571  0.5571  0.6662  0.6662  0.4628  0.4628
  0.3919  0.3919  0.4323  0.4323  0.2669  0.2546  0.2546  0.2468  0.2468  0.2755
  0.1370  0.2514  0.1915  0.1915  0.2009  0.1507  0.1228  0.1286  0.1055  0.0047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32154.85272982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       202.89466003
  PAW double counting   =   5953203.29155132 -5952546.19485747
  entropy T*S    EENTRO =         0.01194568
  eigenvalues    EBANDS =     -2634.69008033
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       487.99757505 eV

  energy without entropy =      487.98562937  energy(sigma->0) =      487.99359315


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




----------------------------------------- Iteration    1(  36)  ---------------------------------------



 eigenvalue-minimisations  :  3474
 total energy-change (2. order) :-0.1096843E-01  (-0.6376646E-02)
 number of electron     299.0000056 magnetization      -0.0595759
 augmentation part       -5.8101320 magnetization       0.5468377

 Broyden mixing:
  rms(total) = 0.72870E+01    rms(broyden)= 0.72869E+01
  rms(prec ) = 0.75749E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4816
  2.4202  2.4202  1.0033  1.0033  0.5535  0.5535  0.6665  0.6665  0.4576  0.4576
  0.3923  0.3923  0.4324  0.4324  0.2530  0.1841  0.2550  0.2550  0.2469  0.2469
  0.2755  0.2512  0.1915  0.1915  0.2009  0.1507  0.1286  0.1228  0.1054  0.0047
  0.0150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.65170997
  Ewald energy   TEWEN  =     21619.33146174
  -Hartree energ DENC   =    -32154.85391149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       202.89416101
  PAW double counting   =   5953247.42911304 -5952590.33314538
  entropy T*S    EENTRO =         0.01080039
  eigenvalues    EBANDS =     -2634.69749657
  atomic energy  EATOM  =     12674.55391393
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       487.98660662 eV

  energy without entropy =      487.97580623  energy(sigma->0) =      487.98300649


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




----------------------------------------- Iteration    1(  37)  ---------------------------------------


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|                                                                             |
|     EEEEEEE  RRRRRR   RRRRRR   OOOOOOO  RRRRRR      ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     EEEEE    RRRRRR   RRRRRR   O     O  RRRRRR       #       #       #      |
|     E        R   R    R   R    O     O  R   R                               |
|     E        R    R   R    R   O     O  R    R      ###     ###     ###     |
|     EEEEEEE  R     R  R     R  OOOOOOO  R     R     ###     ###     ###     |
|                                                                             |
|     Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9                  |
|                                                                             |
|       ---->  I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----       |
|                                                                             |
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