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 2024.05.19  23:40:38
 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 = 183
   ALGO = Normal (blocked Davidson)
   ISPIN = 1
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = Auto
   LSCALAPACK = .FALSE.
   RWIGS = 1.45 0.73 1.11 0.75 0.77 0.32
   NPAR = 3

 POTCAR:    PAW_PBE Zr_sv 04Jan2005               
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE Zr_sv 04Jan2005               
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 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 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 N 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE C 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 15.12
 optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry 
 Optimized for a Real-space Cutoff    1.60 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    10.129    12.107    0.22E-04    0.16E-04    0.41E-07
   0     10    10.129     9.948    0.28E-04    0.32E-04    0.88E-07
   1      9    10.129     3.563    0.30E-04    0.37E-04    0.43E-07
   1      9    10.129     4.524    0.45E-03    0.38E-03    0.34E-06
   2      9    10.129    87.261    0.10E-03    0.10E-03    0.15E-06
   2      9    10.129    70.950    0.99E-04    0.10E-03    0.15E-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   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         = 25.13
 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry 
 Optimized for a Real-space Cutoff    1.65 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    10.053    79.467    0.76E-04    0.72E-04    0.56E-06
   0     10    10.053    66.151    0.76E-04    0.72E-04    0.55E-06
   1     10    10.053     8.350    0.25E-03    0.92E-03    0.41E-05
   1     10    10.053     5.531    0.27E-03    0.10E-02    0.45E-05
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 25.13
 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry 
 Optimized for a Real-space Cutoff    1.30 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.053   115.676    0.49E-03    0.72E-03    0.18E-06
   0      8    10.053    87.132    0.49E-03    0.71E-03    0.18E-06
   1      7    10.053     4.429    0.32E-03    0.31E-03    0.18E-06
   1      7    10.053     2.733    0.23E-03    0.19E-03    0.20E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.26 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.50E-03    0.23E-03    0.29E-06
   0      8     9.919    12.209    0.48E-03    0.23E-03    0.28E-06
   1      7     9.919     4.655    0.17E-03    0.75E-03    0.30E-06
  PAW_PBE Zr_sv 04Jan2005               :
 energy of atom  1       EATOM=-1284.2219
 kinetic energy error for atom=    0.0075 (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 Si 05Jan2001                  :
 energy of atom  3       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  4       EATOM= -264.5486
 kinetic energy error for atom=    0.0736 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  5       EATOM= -147.1560
 kinetic energy error for atom=    0.0288 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  6       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: No title
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.170  0.115  0.358-  33 1.93  72 1.95  45 1.98  44 2.07  24 3.14   5 3.27   8 3.29
   2  0.585  0.424  0.144-  71 2.00  34 2.02  46 2.04  97 2.05  43 2.13  23 3.20   6 3.32   7 3.36

   3  0.386  0.124  0.362-  35 2.08  53 2.08  47 2.17  70 2.17  41 2.18  42 2.23  80 2.27  28 3.35
                             6 3.39  22 3.40   5 3.42  20 3.45
   4  0.365  0.414  0.139-  54 2.07  36 2.10  42 2.16  69 2.18  48 2.18  41 2.25  79 2.26  27 3.33
                             5 3.37  21 3.41   6 3.46  19 3.46
   5  0.274  0.166  0.144-  37 2.06  49 2.11  45 2.11  41 2.13  36 2.16  80 2.22  44 2.24   1 3.27
                             4 3.37  20 3.39  16 3.40   8 3.40   3 3.42
   6  0.478  0.372  0.358-  50 2.08  38 2.09  46 2.11  42 2.17  35 2.17  43 2.19  79 2.24   2 3.32
                            15 3.38   3 3.39  19 3.43   7 3.43   4 3.46
   7  0.503  0.164  0.139-  43 2.06  51 2.10  39 2.10  78 2.17  34 2.21  47 2.27  42 2.36  18 3.15
                             2 3.36  14 3.38   6 3.43
   8  0.248  0.372  0.360-  44 2.09  52 2.10  40 2.12  77 2.15  48 2.24  33 2.26  41 2.30  17 3.14
                             1 3.29  13 3.40   5 3.40
   9  0.170  0.115  0.857-  49 1.93  88 1.95  61 1.98  60 2.07  32 3.14  13 3.27  16 3.29
  10  0.585  0.423  0.641-  87 1.99  50 2.01  62 2.05  98 2.06  59 2.13  31 3.20  14 3.33  15 3.35

  11  0.386  0.124  0.862-  37 2.08  51 2.08  63 2.17  86 2.17  57 2.18  58 2.23  96 2.27  20 3.35
                            30 3.40  14 3.40  13 3.42  28 3.46
  12  0.365  0.414  0.640-  38 2.06  52 2.10  58 2.16  85 2.18  64 2.18  57 2.25  95 2.27  19 3.33
                            13 3.37  29 3.41  27 3.46  14 3.47
  13  0.274  0.166  0.645-  53 2.06  33 2.11  61 2.11  57 2.13  52 2.16  96 2.22  60 2.24   9 3.27
                            12 3.37  28 3.39   8 3.40  16 3.40  11 3.42
  14  0.479  0.372  0.858-  34 2.08  54 2.10  62 2.11  58 2.17  51 2.17  59 2.20  95 2.24  10 3.33
                             7 3.38  11 3.40  15 3.43  27 3.43  12 3.47
  15  0.503  0.165  0.639-  59 2.06  55 2.10  35 2.10  94 2.18  50 2.21  63 2.26  58 2.35  26 3.15
                            10 3.35   6 3.38  14 3.43
  16  0.248  0.372  0.860-  60 2.09  36 2.10  56 2.12  93 2.15  64 2.24  49 2.26  57 2.30  25 3.14
                             9 3.29   5 3.40  13 3.40
  17  0.170  0.614  0.358-  65 1.93  40 1.95  77 1.98  76 2.07   8 3.14  21 3.27  24 3.29
  18  0.580  0.919  0.146-  66 1.93  39 1.93  78 1.98  75 2.08   7 3.15  22 3.27  23 3.29
  19  0.385  0.622  0.364-  85 2.07  67 2.08  38 2.17  79 2.18  73 2.20  74 2.23  48 2.25  12 3.33
                            22 3.37  21 3.42   6 3.43   4 3.46
  20  0.364  0.915  0.140-  86 2.06  68 2.10  80 2.16  74 2.17  37 2.17  73 2.25  47 2.26  11 3.35
                            21 3.37   5 3.39  22 3.43   3 3.45
  21  0.274  0.666  0.145-  69 2.06  77 2.11  81 2.11  73 2.12  68 2.16  48 2.23  76 2.24  17 3.27
                            20 3.37  24 3.40  32 3.41   4 3.41  19 3.42
  22  0.475  0.871  0.359-  70 2.06  82 2.11  78 2.12  74 2.14  67 2.15  75 2.22  47 2.23  18 3.27
                            19 3.37   3 3.40  23 3.42  20 3.43  31 3.43
  23  0.501  0.662  0.144-  71 2.04  75 2.10  83 2.12  46 2.17  79 2.20  66 2.26  74 2.34   2 3.20
                            18 3.29  22 3.42  30 3.43
  24  0.248  0.872  0.361-  76 2.09  84 2.10  72 2.12  45 2.15  80 2.24  65 2.26  73 2.30   1 3.14
                            17 3.29  21 3.40  29 3.41
  25  0.170  0.614  0.858-  81 1.93  56 1.95  93 1.98  92 2.07  16 3.14  29 3.27  32 3.29
  26  0.580  0.920  0.646-  55 1.93  82 1.93  94 1.98  91 2.08  15 3.15  30 3.27  31 3.30
  27  0.386  0.622  0.864-  69 2.07  83 2.08  54 2.17  95 2.18  89 2.20  90 2.23  64 2.25   4 3.33
                            30 3.37  29 3.42  14 3.43  12 3.46
  28  0.364  0.915  0.640-  70 2.07  84 2.10  96 2.16  90 2.17  53 2.17  89 2.25  63 2.26   3 3.35
                            29 3.37  13 3.39  30 3.43  11 3.46
  29  0.274  0.666  0.645-  85 2.06  93 2.11  65 2.11  89 2.12  84 2.16  64 2.23  92 2.24  25 3.27
                            28 3.37  32 3.40  24 3.41  12 3.41  27 3.42
  30  0.475  0.871  0.859-  86 2.07  66 2.11  94 2.12  90 2.14  83 2.16  91 2.22  63 2.23  26 3.27
                            27 3.37  11 3.40  31 3.42  28 3.43  23 3.43
  31  0.501  0.662  0.644-  87 2.04  91 2.10  67 2.12  62 2.17  95 2.19  82 2.25  90 2.34  10 3.20
                            26 3.30  30 3.42  22 3.43
  32  0.248  0.872  0.861-  92 2.09  68 2.10  88 2.12  61 2.15  96 2.24  81 2.26  89 2.30   9 3.14
                            25 3.29  29 3.40  21 3.41
  33  0.222  0.181  0.476-   1 1.93  13 2.11   8 2.26
  34  0.532  0.347  0.022-   2 2.02  14 2.08   7 2.21
  35  0.454  0.185  0.464-   3 2.08  15 2.10   6 2.17
  36  0.295  0.353  0.037-  16 2.10   4 2.10   5 2.16
  37  0.339  0.103  0.036-   5 2.06  11 2.08  20 2.17
  38  0.411  0.436  0.467-  12 2.06   6 2.09  19 2.17
  39  0.575  0.092  0.052-  18 1.93   7 2.10
  40  0.173  0.437  0.446-  17 1.95   8 2.12
  41  0.321  0.260  0.280-   5 2.13   3 2.18   4 2.25   8 2.30
  42  0.429  0.278  0.222-   4 2.16   6 2.17   3 2.23   7 2.36
  43  0.543  0.268  0.265-   7 2.06   2 2.13   6 2.19
  44  0.205  0.269  0.233-   1 2.07   8 2.09   5 2.24
  45  0.213  0.032  0.228-   1 1.98   5 2.11  24 2.15
  46  0.540  0.506  0.279-   2 2.04   6 2.11  23 2.17
  47  0.433  0.028  0.223-   3 2.17  22 2.23  20 2.26   7 2.27
  48  0.317  0.508  0.279-   4 2.18  21 2.23   8 2.24  19 2.25
  49  0.222  0.181  0.976-   9 1.93   5 2.11  16 2.26
  50  0.531  0.347  0.522-  10 2.01   6 2.08  15 2.21
  51  0.455  0.185  0.964-  11 2.08   7 2.10  14 2.17
  52  0.295  0.353  0.537-  12 2.10   8 2.10  13 2.16
  53  0.339  0.103  0.536-  13 2.06   3 2.08  28 2.17
  54  0.412  0.436  0.967-   4 2.07  14 2.10  27 2.17
  55  0.573  0.092  0.550-  26 1.93  15 2.10
  56  0.173  0.437  0.946-  25 1.95  16 2.12
  57  0.321  0.260  0.780-  13 2.13  11 2.18  12 2.25  16 2.30
  58  0.429  0.278  0.723-  12 2.16  14 2.17  11 2.23  15 2.35
  59  0.544  0.268  0.764-  15 2.06  10 2.13  14 2.20
  60  0.205  0.269  0.733-   9 2.07  16 2.09  13 2.24
  61  0.213  0.032  0.728-   9 1.98  13 2.11  32 2.15
  62  0.541  0.506  0.778-  10 2.05  14 2.11  31 2.17
  63  0.433  0.029  0.723-  11 2.17  30 2.23  28 2.26  15 2.26
  64  0.318  0.508  0.780-  12 2.18  29 2.23  16 2.24  27 2.25
  65  0.222  0.681  0.476-  17 1.93  29 2.11  24 2.26
  66  0.526  0.854  0.030-  18 1.93  30 2.11  23 2.26
  67  0.453  0.686  0.467-  19 2.08  31 2.12  22 2.15
  68  0.295  0.853  0.037-  20 2.10  32 2.10  21 2.16
  69  0.339  0.602  0.037-  21 2.06  27 2.07   4 2.18
  70  0.410  0.937  0.467-  22 2.06  28 2.07   3 2.17
  71  0.571  0.603  0.052-   2 2.00  23 2.04
  72  0.173  0.937  0.446-   1 1.95  24 2.12
  73  0.320  0.760  0.280-  21 2.12  19 2.20  20 2.25  24 2.30
  74  0.428  0.778  0.224-  22 2.14  20 2.17  19 2.23  23 2.34
  75  0.544  0.766  0.272-  18 2.08  23 2.10  22 2.22
  76  0.204  0.769  0.234-  17 2.07  24 2.09  21 2.24
  77  0.213  0.532  0.228-  17 1.98  21 2.11   8 2.15
  78  0.538  0.004  0.276-  18 1.98  22 2.12   7 2.17
  79  0.433  0.528  0.224-  19 2.18  23 2.20   6 2.24   4 2.26
  80  0.317  0.009  0.279-  20 2.16   5 2.22  24 2.24   3 2.27
  81  0.221  0.682  0.977-  25 1.93  21 2.11  32 2.26
  82  0.527  0.853  0.530-  26 1.93  22 2.11  31 2.25
  83  0.453  0.686  0.967-  27 2.08  23 2.12  30 2.16
  84  0.295  0.853  0.537-  28 2.10  24 2.10  29 2.16
  85  0.339  0.602  0.537-  29 2.06  19 2.07  12 2.18
  86  0.410  0.937  0.967-  20 2.06  30 2.07  11 2.17
  87  0.570  0.601  0.549-  10 1.99  31 2.04
  88  0.173  0.938  0.946-   9 1.95  32 2.12
  89  0.320  0.760  0.781-  29 2.12  27 2.20  28 2.25  32 2.30
  90  0.428  0.778  0.724-  30 2.14  28 2.17  27 2.23  31 2.34
  91  0.544  0.767  0.772-  26 2.08  31 2.10  30 2.22
  92  0.204  0.769  0.734-  25 2.07  32 2.09  29 2.24
  93  0.213  0.532  0.728-  25 1.98  29 2.11  16 2.15
  94  0.538  0.005  0.776-  26 1.98  30 2.12  15 2.18
  95  0.433  0.528  0.724-  27 2.18  31 2.19  14 2.24  12 2.27
  96  0.317  0.009  0.779-  28 2.16  13 2.22  32 2.24  11 2.27
  97  0.671  0.394  0.160- 121 1.05   2 2.05
  98  0.672  0.398  0.633- 122 1.25  10 2.06
  99  0.847  0.412  0.613- 102 1.79 101 1.79 103 1.86 100 2.03
 100  0.841  0.375  0.424- 105 1.42 104 1.42  99 2.03
 101  0.809  0.310  0.741- 106 1.04 107 1.04 108 1.07  99 1.79
 102  0.920  0.375  0.650- 111 1.06 110 1.06 109 1.08  99 1.79
 103  0.832  0.584  0.616- 114 1.08 113 1.09 112 1.09  99 1.86
 104  0.861  0.466  0.316- 117 1.07 116 1.08 115 1.11 100 1.42
 105  0.837  0.247  0.400- 118 1.07 119 1.08 120 1.10 100 1.42
 106  0.765  0.311  0.723- 101 1.04
 107  0.822  0.216  0.744- 101 1.04
 108  0.813  0.332  0.838- 101 1.07
 109  0.929  0.274  0.657- 102 1.08
 110  0.945  0.431  0.577- 102 1.06
 111  0.931  0.401  0.742- 102 1.06
 112  0.830  0.605  0.717- 103 1.09
 113  0.863  0.648  0.564- 103 1.09
 114  0.790  0.608  0.571- 103 1.08
 115  0.903  0.441  0.275- 104 1.11
 116  0.830  0.479  0.238- 104 1.08
 117  0.866  0.557  0.348- 104 1.07
 118  0.824  0.189  0.491- 105 1.07
 119  0.805  0.239  0.328- 105 1.08
 120  0.877  0.209  0.364- 105 1.10
 121  0.702  0.332  0.131-  97 1.05
 122  0.694  0.400  0.523-  98 1.25
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    10.2504199986
 B/A-ratio  =     2.2886886589
 C/A-ratio  =     1.0319655196
 COS(beta)  =    -0.1603067240
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   1.6432112500,  10.1178538700)
 A2 = ( -23.4600200000,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000, -10.5780800000,   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 monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 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 monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2510.8665

  direct lattice vectors                    reciprocal lattice vectors
    23.460020000  0.000000000  0.000000000     0.042625710  0.000000000  0.000000000
     0.000000000 10.578080000  0.000000000     0.000000000  0.094535114 -0.015353173
     0.000000000  1.643211250 10.117853870     0.000000000  0.000000000  0.098835189

  length of vectors
    23.460020000 10.578080000 10.250419999     0.042625710  0.095773732  0.098835189

  position of ions in fractional coordinates (direct lattice)
     0.169971090  0.114727840  0.357704480
     0.585111450  0.423929890  0.143887150
     0.385927200  0.123589760  0.361779040
     0.364677590  0.414228040  0.139170490
     0.274283780  0.166197080  0.144424140
     0.477852580  0.371721020  0.357752500
     0.503084740  0.164132980  0.138944300
     0.248210490  0.372438870  0.360497650
     0.169908400  0.114833760  0.857324990
     0.584785000  0.423490090  0.640992100
     0.386134400  0.123980970  0.862291250
     0.364783100  0.414267210  0.639580430
     0.274424790  0.166189700  0.644555320
     0.478622920  0.371998790  0.858243410
     0.502606020  0.164694610  0.639003260
     0.248238790  0.372456300  0.860421150
     0.169881320  0.614013330  0.358308820
     0.579794660  0.918976440  0.146246460
     0.385470150  0.621981670  0.363555770
     0.363807570  0.915431340  0.139691150
     0.274217750  0.666002640  0.144887620
     0.475175550  0.871268270  0.358989430
     0.500959330  0.661703510  0.144358860
     0.247687100  0.872392070  0.360553350
     0.169888360  0.614023270  0.858069650
     0.579680390  0.920289410  0.645793720
     0.385684310  0.621980360  0.863668710
     0.363786780  0.915480350  0.639893700
     0.274330420  0.666027010  0.645070530
     0.475234440  0.871495780  0.858703540
     0.501192160  0.661508560  0.644368600
     0.247714300  0.872487720  0.860508140
     0.222006190  0.181340740  0.475799130
     0.532249770  0.347131490  0.022462150
     0.454223760  0.184914760  0.464434680
     0.295209800  0.353071200  0.036528900
     0.339384180  0.103286480  0.036406820
     0.411405130  0.435999360  0.466803920
     0.575023180  0.092437240  0.052301540
     0.173338640  0.436546330  0.446377240
     0.320550840  0.260190930  0.279839550
     0.428647090  0.277608930  0.222277640
     0.543499720  0.268270690  0.264869180
     0.204669940  0.269254960  0.233386340
     0.212642350  0.031830990  0.227732710
     0.539887830  0.506431320  0.278632180
     0.432708800  0.028421840  0.223185130
     0.317330510  0.508286950  0.279372870
     0.221862650  0.181411370  0.975717360
     0.531190910  0.347264540  0.521883530
     0.454935280  0.184773060  0.964341130
     0.295326560  0.352999550  0.536763010
     0.339177730  0.102901400  0.536141900
     0.411791640  0.435965500  0.966851150
     0.573481860  0.092452450  0.550057040
     0.173369540  0.436681320  0.946291300
     0.320739670  0.260237530  0.780037930
     0.428891560  0.278050180  0.722940090
     0.544043680  0.268362190  0.764436800
     0.204778710  0.269332080  0.733254000
     0.212684690  0.031849320  0.727559770
     0.540711770  0.506474180  0.778384750
     0.432601790  0.028793660  0.723199350
     0.317529450  0.508363290  0.779546840
     0.221597950  0.681429910  0.476487970
     0.526141470  0.854321320  0.029990400
     0.452873170  0.686028020  0.466872230
     0.294731830  0.853104270  0.036809720
     0.339020750  0.601773340  0.036628290
     0.410324800  0.936824280  0.466679730
     0.570885970  0.602737790  0.052130330
     0.172994410  0.937326870  0.446190900
     0.319931750  0.759952210  0.280431130
     0.427525280  0.777773760  0.224388420
     0.543748820  0.766436370  0.272024760
     0.204156430  0.768804820  0.233814200
     0.212805870  0.531622920  0.228138270
     0.537959260  0.004402970  0.275702960
     0.433005260  0.528265520  0.223833300
     0.317001590  0.008805360  0.279237270
     0.221453160  0.681573480  0.976515510
     0.526530460  0.853259310  0.529699580
     0.453171860  0.686070750  0.966686270
     0.294820740  0.852937730  0.536805880
     0.339036740  0.601700210  0.536867080
     0.410321310  0.936914870  0.966552410
     0.569713840  0.600983190  0.549118350
     0.172922650  0.937548510  0.945930800
     0.320015060  0.759994570  0.780660670
     0.427574590  0.777917110  0.724404350
     0.543881930  0.766879750  0.771544560
     0.204284430  0.768802910  0.733730500
     0.212954560  0.531611440  0.728174690
     0.537920700  0.005033860  0.775632510
     0.433462630  0.528325280  0.724127660
     0.317042860  0.009019430  0.779432480
     0.671227800  0.394222590  0.160220040
     0.671617630  0.397819220  0.633414930
     0.846510010  0.411654470  0.612799030
     0.841448990  0.375163780  0.424260620
     0.808614820  0.310276450  0.740562280
     0.919794170  0.374961520  0.649949700
     0.831658420  0.583822970  0.615596180
     0.861490760  0.465600690  0.316314080
     0.837461900  0.247320450  0.400207950
     0.765008510  0.311435350  0.723276850
     0.822013980  0.215770730  0.743798740
     0.812580840  0.332015770  0.838373130
     0.929285280  0.274084000  0.656995270
     0.945353850  0.431020810  0.577302850
     0.931345750  0.401447870  0.741674230
     0.830316800  0.604894990  0.716507640
     0.863461130  0.647659420  0.563934250
     0.790460290  0.608435690  0.571006710
     0.902918430  0.441067300  0.275352160
     0.830150520  0.478689370  0.237616120
     0.866291490  0.556626300  0.348478230
     0.824101780  0.189104760  0.490571790
     0.804942120  0.238672880  0.328103590
     0.877115090  0.208610830  0.364215440
     0.701912820  0.331858160  0.131499370
     0.694344200  0.400398840  0.522980130

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122

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

 
 
 KPOINTS: Automatic mesh                          

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.042625710  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.047267557 -0.007676587     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  0.049417595     0.000000000  0.000000000  0.500000000

  Length of vectors
     0.042625710  0.047886866  0.049417595

  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
  0.000000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.000000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.047268 -0.007677      1.000000
  0.000000  0.000000  0.049418      1.000000
  0.000000  0.047268  0.041741      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    495
   number of dos      NEDOS =    301   number of ions     NIONS =    122
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 324000
   max r-space proj   IRMAX =   2471   max aug-charges    IRDMAX=   5565
   dimension x,y,z NGX =   120 NGY =   54 NGZ =   50
   dimension x,y,z NGXF=   240 NGYF=  108 NGZF=  100
   support grid    NGXF=   240 NGYF=  108 NGZF=  100
   ions per type =              32  66   1   1   5  17
   NGX,Y,Z   is equivalent  to a cutoff of   8.50,  8.49,  8.11 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  17.01, 16.97, 16.22 a.u.

 SYSTEM =  No title                                
 POSCAR =  No title                                

 Startparameter for this run:
   NWRITE =      1    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  38.26 17.25 16.72*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    183;   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  -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=  -0.126E-25a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  91.22 16.00 28.09 14.00 12.01  1.00
  Ionic Valenz
   ZVAL   =  12.00  6.00  4.00  5.00  4.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =   1.45  0.73  1.11  0.75  0.77  0.32
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     826.0000    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 =  0.51E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.58       138.89
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.130126  2.135629 17.377162  1.277185
  Thomas-Fermi vector in A             =   2.266822
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      1    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           82
 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 :     2510.87
      direct lattice vectors                 reciprocal lattice vectors
    23.460020000  0.000000000  0.000000000     0.042625710  0.000000000  0.000000000
     0.000000000 10.578080000  0.000000000     0.000000000  0.094535114 -0.015353173
     0.000000000  1.643211250 10.117853870     0.000000000  0.000000000  0.098835189

  length of vectors
    23.460020000 10.578080000 10.250419999     0.042625710  0.095773732  0.098835189


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.00000000  0.04726756 -0.00767659       0.250
   0.00000000  0.00000000  0.04941759       0.250
   0.00000000  0.04726756  0.04174101       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.00000000  0.00000000  0.50000000       0.250
   0.00000000  0.50000000  0.50000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.16997109  0.11472784  0.35770448
   0.58511145  0.42392989  0.14388715
   0.38592720  0.12358976  0.36177904
   0.36467759  0.41422804  0.13917049
   0.27428378  0.16619708  0.14442414
   0.47785258  0.37172102  0.35775250
   0.50308474  0.16413298  0.13894430
   0.24821049  0.37243887  0.36049765
   0.16990840  0.11483376  0.85732499
   0.58478500  0.42349009  0.64099210
   0.38613440  0.12398097  0.86229125
   0.36478310  0.41426721  0.63958043
   0.27442479  0.16618970  0.64455532
   0.47862292  0.37199879  0.85824341
   0.50260602  0.16469461  0.63900326
   0.24823879  0.37245630  0.86042115
   0.16988132  0.61401333  0.35830882
   0.57979466  0.91897644  0.14624646
   0.38547015  0.62198167  0.36355577
   0.36380757  0.91543134  0.13969115
   0.27421775  0.66600264  0.14488762
   0.47517555  0.87126827  0.35898943
   0.50095933  0.66170351  0.14435886
   0.24768710  0.87239207  0.36055335
   0.16988836  0.61402327  0.85806965
   0.57968039  0.92028941  0.64579372
   0.38568431  0.62198036  0.86366871
   0.36378678  0.91548035  0.63989370
   0.27433042  0.66602701  0.64507053
   0.47523444  0.87149578  0.85870354
   0.50119216  0.66150856  0.64436860
   0.24771430  0.87248772  0.86050814
   0.22200619  0.18134074  0.47579913
   0.53224977  0.34713149  0.02246215
   0.45422376  0.18491476  0.46443468
   0.29520980  0.35307120  0.03652890
   0.33938418  0.10328648  0.03640682
   0.41140513  0.43599936  0.46680392
   0.57502318  0.09243724  0.05230154
   0.17333864  0.43654633  0.44637724
   0.32055084  0.26019093  0.27983955
   0.42864709  0.27760893  0.22227764
   0.54349972  0.26827069  0.26486918
   0.20466994  0.26925496  0.23338634
   0.21264235  0.03183099  0.22773271
   0.53988783  0.50643132  0.27863218
   0.43270880  0.02842184  0.22318513
   0.31733051  0.50828695  0.27937287
   0.22186265  0.18141137  0.97571736
   0.53119091  0.34726454  0.52188353
   0.45493528  0.18477306  0.96434113
   0.29532656  0.35299955  0.53676301
   0.33917773  0.10290140  0.53614190
   0.41179164  0.43596550  0.96685115
   0.57348186  0.09245245  0.55005704
   0.17336954  0.43668132  0.94629130
   0.32073967  0.26023753  0.78003793
   0.42889156  0.27805018  0.72294009
   0.54404368  0.26836219  0.76443680
   0.20477871  0.26933208  0.73325400
   0.21268469  0.03184932  0.72755977
   0.54071177  0.50647418  0.77838475
   0.43260179  0.02879366  0.72319935
   0.31752945  0.50836329  0.77954684
   0.22159795  0.68142991  0.47648797
   0.52614147  0.85432132  0.02999040
   0.45287317  0.68602802  0.46687223
   0.29473183  0.85310427  0.03680972
   0.33902075  0.60177334  0.03662829
   0.41032480  0.93682428  0.46667973
   0.57088597  0.60273779  0.05213033
   0.17299441  0.93732687  0.44619090
   0.31993175  0.75995221  0.28043113
   0.42752528  0.77777376  0.22438842
   0.54374882  0.76643637  0.27202476
   0.20415643  0.76880482  0.23381420
   0.21280587  0.53162292  0.22813827
   0.53795926  0.00440297  0.27570296
   0.43300526  0.52826552  0.22383330
   0.31700159  0.00880536  0.27923727
   0.22145316  0.68157348  0.97651551
   0.52653046  0.85325931  0.52969958
   0.45317186  0.68607075  0.96668627
   0.29482074  0.85293773  0.53680588
   0.33903674  0.60170021  0.53686708
   0.41032131  0.93691487  0.96655241
   0.56971384  0.60098319  0.54911835
   0.17292265  0.93754851  0.94593080
   0.32001506  0.75999457  0.78066067
   0.42757459  0.77791711  0.72440435
   0.54388193  0.76687975  0.77154456
   0.20428443  0.76880291  0.73373050
   0.21295456  0.53161144  0.72817469
   0.53792070  0.00503386  0.77563251
   0.43346263  0.52832528  0.72412766
   0.31704286  0.00901943  0.77943248
   0.67122780  0.39422259  0.16022004
   0.67161763  0.39781922  0.63341493
   0.84651001  0.41165447  0.61279903
   0.84144899  0.37516378  0.42426062
   0.80861482  0.31027645  0.74056228
   0.91979417  0.37496152  0.64994970
   0.83165842  0.58382297  0.61559618
   0.86149076  0.46560069  0.31631408
   0.83746190  0.24732045  0.40020795
   0.76500851  0.31143535  0.72327685
   0.82201398  0.21577073  0.74379874
   0.81258084  0.33201577  0.83837313
   0.92928528  0.27408400  0.65699527
   0.94535385  0.43102081  0.57730285
   0.93134575  0.40144787  0.74167423
   0.83031680  0.60489499  0.71650764
   0.86346113  0.64765942  0.56393425
   0.79046029  0.60843569  0.57100671
   0.90291843  0.44106730  0.27535216
   0.83015052  0.47868937  0.23761612
   0.86629149  0.55662630  0.34847823
   0.82410178  0.18910476  0.49057179
   0.80494212  0.23867288  0.32810359
   0.87711509  0.20861083  0.36421544
   0.70191282  0.33185816  0.13149937
   0.69434420  0.40039884  0.52298013
 
 position of ions in cartesian coordinates  (Angst):
   3.98752517  1.80138430  3.61920166
  13.72672632  4.72080127  1.45582916
   9.05385983  1.90182176  3.66042746
   8.55534355  4.61042386  1.40810668
   6.43470296  1.99536538  1.46126234
  11.21043108  4.51995762  3.61968752
  11.80237806  1.96452663  1.40581812
   5.82302306  4.53206196  3.64746254
   3.98605446  2.62348677  8.67428897
  13.71906780  5.53299748  6.48546440
   9.05872075  2.72840730  8.72453686
   8.55781882  5.43311745  6.47118133
   6.43801106  2.81710849  6.52151654
  11.22850328  5.34530819  8.68358141
  11.79114728  2.79217011  6.46534161
   5.82368698  5.35372625  8.70561546
   3.98541916  7.08385921  3.62531628
  13.60199432  9.96132013  1.47970031
   9.04313743  7.17677080  3.67840415
   8.53493287  9.91304802  1.41337464
   6.43315390  7.28311017  1.46595177
  11.14762791  9.80624093  3.63220259
  11.75251590  7.23676477  1.46060185
   5.81074432  9.82069843  3.64802611
   3.98558432  7.90517697  8.68182333
  13.59931354 10.79607051  6.53404649
   9.04816163  7.99854815  8.73847380
   8.53444513 10.73550491  6.47435095
   6.43579714  8.10527415  6.52672936
  11.14900947 10.62978340  8.68823694
  11.75797810  8.05632420  6.51962733
   5.81138243 10.64324156  8.70649561
   5.20826966  2.70007534  4.81406607
  12.48659025  3.70889473  0.22726875
  10.65609849  2.71920742  4.69908222
   6.92562781  3.79484010  0.36959407
   7.96195965  1.15239674  0.36835888
   9.65157258  5.37909356  4.72305385
  13.49005530  1.06375100  0.52917934
   4.06652796  5.35131410  4.51637969
   7.52012912  3.21215597  2.83137567
  10.05606930  3.30181859  2.24897268
  12.75051430  3.27302484  2.67990766
   4.80156089  3.23170357  2.36136888
   4.98859378  0.71092371  2.30416628
  12.66577929  5.81492255  2.81915968
  10.15135710  0.66738881  2.25815453
   7.44458011  5.83576866  2.82665387
   5.20490221  3.52229373  9.87216567
  12.46174937  4.53095697  5.28034129
  10.67279077  3.53916040  9.75706263
   6.92836700  4.61607250  5.43088970
   7.95711633  1.96949364  5.42460540
   9.66064011  6.20041862  9.78245865
  13.45389591  1.88182933  5.56539675
   4.06725288  6.17420645  9.57443709
   7.52455907  4.03458051  7.89230979
  10.06180458  4.12918034  7.31460219
  12.76327561  4.09488786  7.73445984
   4.80411263  4.05390751  7.41895682
   4.98958708  1.53243905  7.36134343
  12.68510894  6.63657497  7.87558316
  10.14884665  1.49295095  7.31722534
   7.44924725  6.65846769  7.88734101
   5.19869234  7.99119050  4.82103565
  12.34328941  9.08635983  0.30343848
  10.62441363  8.02402898  4.72374500
   6.91441463  9.08469136  0.37243537
   7.95343358  6.42579455  0.37059969
   9.62622801 10.67665556  4.72179731
  13.39299627  6.46146971  0.52744706
   4.05845232 10.64830452  4.51449432
   7.50560525  8.49964286  2.83736119
  10.02975162  8.59607063  2.27032924
  12.75635819  8.55441938  2.75230677
   4.78951393  8.51668501  2.36569791
   4.99242997  5.99842915  2.30826968
  12.62053500  0.49961317  2.78952226
  10.15831206  5.95584033  2.26471262
   7.43686364  0.55198963  2.82528189
   5.19529556  8.81436007  9.88024123
  12.35241512  9.89625355  5.35942295
  10.63142090  8.84578103  9.78079042
   6.91650046  9.90452900  5.43132345
   7.95380870  7.24701898  5.43194266
   9.62614614 11.49901024  9.77943604
  13.36549808  7.25956571  5.55589922
   4.05676883 11.47182727  9.57078961
   7.50755971  9.32207376  7.89861058
  10.03090843  9.41921880  7.32941736
  12.75948096  9.37992605  7.80637511
   4.79251681  9.33813290  7.42377798
   4.99591824  6.81997318  7.36756511
  12.61963038  1.32777664  7.84773639
  10.16904197  6.77856180  7.32661785
   7.43783184  1.37618047  7.88618393
  15.74701761  4.43339347  1.62108295
  15.75616303  5.24899807  6.40879970
  19.85914176  5.36147218  6.20021104
  19.74041013  4.66566230  4.29260696
  18.97011985  4.49902938  7.49290093
  21.57838962  5.03437761  6.57609609
  19.51072317  7.18728065  6.22851219
  20.21059046  5.44493220  3.20041964
  19.64687292  3.27380171  4.04924556
  17.94711494  4.48288470  7.31800948
  19.28446441  3.50465850  7.52564696
  19.06316276  4.88971354  8.48253682
  21.80105125  3.97886450  6.64738214
  22.17802023  5.50800315  5.84106588
  21.84938992  5.46527512  7.50415148
  19.47924873  7.57600101  7.24951960
  20.25681538  7.77765626  5.70580433
  18.54421421  7.37436605  5.77736245
  21.18248443  5.11810695  2.78597292
  19.47534780  5.45406793  2.40416518
  20.32321568  6.46066088  3.52585181
  19.33344424  2.80647836  4.96353368
  18.88395823  3.06384433  3.31970418
  20.57713755  2.80518496  3.68507860
  16.46688880  3.72650341  1.33049141
  16.28932882  5.09481779  5.29143653
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   45575
 k-point  2 :   0.0000 0.5000 0.0000  plane waves:   45652
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:   45608
 k-point  4 :   0.0000 0.5000 0.5000  plane waves:   45608

 maximum and minimum number of plane-waves per node :     45652    45575

 maximum number of plane-waves:     45652
 maximum index in each direction: 
   IXMAX=   38   IYMAX=   17   IZMAX=   16
   IXMIN=  -38   IYMIN=  -17   IZMIN=  -17

 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   160 to avoid them
 WARNING: aliasing errors must be expected set NGY to    70 to avoid them
 WARNING: aliasing errors must be expected set NGZ to    70 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   672187. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      23804. kBytes
   fftplans  :      30894. kBytes
   grid      :      90339. kBytes
   one-center:       1897. kBytes
   wavefun   :     495253. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 77   NGY = 35   NGZ = 33
  (NGX  =240   NGY  =108   NGZ  =100)
  gives a total of  88935 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     826.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         2354
 Maximum index for augmentation-charges         1756 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.130
 Maximum number of real-space cells 2x 3x 4
 Maximum number of reciprocal cells 4x 2x 2



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



 eigenvalue-minimisations  :  4338
 total energy-change (2. order) : 0.7935602E+04  (-0.3801290E+05)
 number of electron     826.0000000 magnetization 
 augmentation part      826.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -259838.84571350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3540.07496461
  PAW double counting   =     55874.05129836   -55372.38689727
  entropy T*S    EENTRO =         0.01275239
  eigenvalues    EBANDS =     -4238.86704524
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      7935.60244817 eV

  energy without entropy =     7935.58969578  energy(sigma->0) =     7935.59819737


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




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



 eigenvalue-minimisations  :  4905
 total energy-change (2. order) :-0.8245055E+04  (-0.8022725E+04)
 number of electron     826.0000000 magnetization 
 augmentation part      826.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -259838.84571350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3540.07496461
  PAW double counting   =     55874.05129836   -55372.38689727
  entropy T*S    EENTRO =         0.01275028
  eigenvalues    EBANDS =    -12483.92178821
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -309.45229691 eV

  energy without entropy =     -309.46504719  energy(sigma->0) =     -309.45654701


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




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



 eigenvalue-minimisations  :  4851
 total energy-change (2. order) :-0.8541145E+03  (-0.8476521E+03)
 number of electron     826.0000000 magnetization 
 augmentation part      826.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -259838.84571350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3540.07496461
  PAW double counting   =     55874.05129836   -55372.38689727
  entropy T*S    EENTRO =         0.01482427
  eigenvalues    EBANDS =    -13338.03836216
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1163.56679687 eV

  energy without entropy =    -1163.58162114  energy(sigma->0) =    -1163.57173830


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




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



 eigenvalue-minimisations  :  7389
 total energy-change (2. order) :-0.7631459E+02  (-0.7621137E+02)
 number of electron     826.0000000 magnetization 
 augmentation part      826.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -259838.84571350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3540.07496461
  PAW double counting   =     55874.05129836   -55372.38689727
  entropy T*S    EENTRO =         0.01368479
  eigenvalues    EBANDS =    -13414.35181132
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1239.88138552 eV

  energy without entropy =    -1239.89507030  energy(sigma->0) =    -1239.88594711


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




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



 eigenvalue-minimisations  :  5769
 total energy-change (2. order) :-0.1094298E+02  (-0.1094194E+02)
 number of electron     826.0000055 magnetization 
 augmentation part       65.6387750 magnetization 

 Broyden mixing:
  rms(total) = 0.15420E+02    rms(broyden)= 0.15418E+02
  rms(prec ) = 0.15798E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -259838.84571350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3540.07496461
  PAW double counting   =     55874.05129836   -55372.38689727
  entropy T*S    EENTRO =         0.01353206
  eigenvalues    EBANDS =    -13425.29464111
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1250.82436804 eV

  energy without entropy =    -1250.83790010  energy(sigma->0) =    -1250.82887873


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




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



 eigenvalue-minimisations  :  4725
 total energy-change (2. order) : 0.2152856E+03  (-0.1254652E+03)
 number of electron     826.0000065 magnetization 
 augmentation part       56.3034867 magnetization 

 Broyden mixing:
  rms(total) = 0.65392E+01    rms(broyden)= 0.65350E+01
  rms(prec ) = 0.66056E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1649
  1.1649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -261259.55034884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3611.63842186
  PAW double counting   =     76218.80536667   -75832.80811240
  entropy T*S    EENTRO =        -0.05042537
  eigenvalues    EBANDS =    -11745.13677178
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1035.53878105 eV

  energy without entropy =    -1035.48835568  energy(sigma->0) =    -1035.52197259


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




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



 eigenvalue-minimisations  :  4887
 total energy-change (2. order) : 0.6908443E+01  (-0.1300716E+02)
 number of electron     826.0000085 magnetization 
 augmentation part       52.8456305 magnetization 

 Broyden mixing:
  rms(total) = 0.34260E+01    rms(broyden)= 0.34255E+01
  rms(prec ) = 0.34758E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4761
  0.8662  2.0860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -261317.59182780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.75989482
  PAW double counting   =     89992.60513808   -89606.69864181
  entropy T*S    EENTRO =         0.01403368
  eigenvalues    EBANDS =    -11666.28202399
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1028.63033822 eV

  energy without entropy =    -1028.64437189  energy(sigma->0) =    -1028.63501611


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




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



 eigenvalue-minimisations  :  5418
 total energy-change (2. order) : 0.8761998E+00  (-0.4629171E+01)
 number of electron     826.0000054 magnetization 
 augmentation part       50.7011201 magnetization 

 Broyden mixing:
  rms(total) = 0.10418E+01    rms(broyden)= 0.10388E+01
  rms(prec ) = 0.11402E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2986
  2.2455  0.9490  0.7012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -261808.43347398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3601.05158488
  PAW double counting   =    105582.93515824  -105176.23140997
  entropy T*S    EENTRO =        -0.06525903
  eigenvalues    EBANDS =    -11198.57382735
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1027.75413841 eV

  energy without entropy =    -1027.68887937  energy(sigma->0) =    -1027.73238540


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




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



 eigenvalue-minimisations  :  5715
 total energy-change (2. order) : 0.7265800E+00  (-0.2665087E+01)
 number of electron     826.0000085 magnetization 
 augmentation part       49.9848705 magnetization 

 Broyden mixing:
  rms(total) = 0.73641E+00    rms(broyden)= 0.73288E+00
  rms(prec ) = 0.81900E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1567
  2.2643  1.0924  0.8052  0.4650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -261908.83342152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3602.58984139
  PAW double counting   =    108228.51549242  -107804.74187342
  entropy T*S    EENTRO =         0.02427841
  eigenvalues    EBANDS =    -11116.14496447
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1027.02755839 eV

  energy without entropy =    -1027.05183680  energy(sigma->0) =    -1027.03565119


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




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



 eigenvalue-minimisations  :  5598
 total energy-change (2. order) : 0.1042486E+01  (-0.4308296E+00)
 number of electron     826.0000082 magnetization 
 augmentation part       49.8202200 magnetization 

 Broyden mixing:
  rms(total) = 0.43309E+00    rms(broyden)= 0.43226E+00
  rms(prec ) = 0.47948E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1158
  2.2863  1.4060  0.8694  0.5086  0.5086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -261941.52689651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3603.63747497
  PAW double counting   =    108691.56023932  -108257.75012094
  entropy T*S    EENTRO =         0.05700815
  eigenvalues    EBANDS =    -11093.52586657
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.98507278 eV

  energy without entropy =    -1026.04208093  energy(sigma->0) =    -1026.00407550


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




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



 eigenvalue-minimisations  :  5346
 total energy-change (2. order) : 0.1603881E+00  (-0.2706506E+00)
 number of electron     826.0000075 magnetization 
 augmentation part       49.8156468 magnetization 

 Broyden mixing:
  rms(total) = 0.39296E+00    rms(broyden)= 0.39123E+00
  rms(prec ) = 0.43617E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0770
  2.3458  1.7533  0.9170  0.6032  0.4215  0.4215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -261958.91195011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3604.95818699
  PAW double counting   =    109113.77552623  -108669.06909590
  entropy T*S    EENTRO =         0.05258958
  eigenvalues    EBANDS =    -11088.19303027
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.82468467 eV

  energy without entropy =    -1025.87727425  energy(sigma->0) =    -1025.84221453


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




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



 eigenvalue-minimisations  :  5481
 total energy-change (2. order) : 0.2417864E-01  (-0.2734241E+00)
 number of electron     826.0000078 magnetization 
 augmentation part       49.7980662 magnetization 

 Broyden mixing:
  rms(total) = 0.37111E+00    rms(broyden)= 0.36836E+00
  rms(prec ) = 0.43904E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9866
  2.3939  1.7476  0.9216  0.6149  0.4910  0.4910  0.2461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262020.33530010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3606.10438825
  PAW double counting   =    109501.76289723  -109048.14388372
  entropy T*S    EENTRO =         0.04359023
  eigenvalues    EBANDS =    -11036.79528673
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.80050603 eV

  energy without entropy =    -1025.84409625  energy(sigma->0) =    -1025.81503610


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




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



 eigenvalue-minimisations  :  5553
 total energy-change (2. order) : 0.1589448E+00  (-0.1135728E+00)
 number of electron     826.0000074 magnetization 
 augmentation part       49.8486469 magnetization 

 Broyden mixing:
  rms(total) = 0.14912E+00    rms(broyden)= 0.14768E+00
  rms(prec ) = 0.17097E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9873
  2.5075  1.8736  0.9518  0.6478  0.6478  0.5091  0.5091  0.2514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262040.93814529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3606.30326286
  PAW double counting   =    109618.20597905  -109163.22009958
  entropy T*S    EENTRO =         0.04583762
  eigenvalues    EBANDS =    -11017.60148468
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.64156121 eV

  energy without entropy =    -1025.68739883  energy(sigma->0) =    -1025.65684042


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




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



 eigenvalue-minimisations  :  5022
 total energy-change (2. order) :-0.3343926E-01  (-0.7013320E-01)
 number of electron     826.0000084 magnetization 
 augmentation part       49.7950057 magnetization 

 Broyden mixing:
  rms(total) = 0.19501E+00    rms(broyden)= 0.19394E+00
  rms(prec ) = 0.24137E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9443
  2.6104  1.8211  0.9617  0.7988  0.7988  0.4855  0.4855  0.2683  0.2683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262084.16446148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3606.86431189
  PAW double counting   =    109806.77662505  -109348.48205645
  entropy T*S    EENTRO =         0.06338830
  eigenvalues    EBANDS =    -10978.29589660
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.67500047 eV

  energy without entropy =    -1025.73838878  energy(sigma->0) =    -1025.69612991


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




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



 eigenvalue-minimisations  :  5364
 total energy-change (2. order) : 0.4788816E-01  (-0.3063127E-01)
 number of electron     826.0000074 magnetization 
 augmentation part       49.8232793 magnetization 

 Broyden mixing:
  rms(total) = 0.11093E+00    rms(broyden)= 0.10977E+00
  rms(prec ) = 0.13580E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9254
  2.6987  1.8595  1.1201  0.8487  0.6904  0.6904  0.4375  0.4375  0.2358  0.2358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262098.25397180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3607.05084850
  PAW double counting   =    109908.51122084  -109449.19755203
  entropy T*S    EENTRO =         0.05749135
  eigenvalues    EBANDS =    -10965.35823798
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.62711231 eV

  energy without entropy =    -1025.68460366  energy(sigma->0) =    -1025.64627609


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




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



 eigenvalue-minimisations  :  5256
 total energy-change (2. order) :-0.4810945E-02  (-0.1815062E-01)
 number of electron     826.0000076 magnetization 
 augmentation part       49.8553736 magnetization 

 Broyden mixing:
  rms(total) = 0.17138E+00    rms(broyden)= 0.17042E+00
  rms(prec ) = 0.20491E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9046
  2.5875  1.7932  1.2253  1.2253  0.8778  0.4849  0.4849  0.4852  0.2909  0.2477
  0.2477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262116.02688746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3607.21252081
  PAW double counting   =    109956.27900482  -109496.03174999
  entropy T*S    EENTRO =         0.03311664
  eigenvalues    EBANDS =    -10948.66101688
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.63192326 eV

  energy without entropy =    -1025.66503990  energy(sigma->0) =    -1025.64296214


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




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



 eigenvalue-minimisations  :  5418
 total energy-change (2. order) :-0.2241441E-01  (-0.7042464E-01)
 number of electron     826.0000077 magnetization 
 augmentation part       49.7933955 magnetization 

 Broyden mixing:
  rms(total) = 0.14273E+00    rms(broyden)= 0.14099E+00
  rms(prec ) = 0.17941E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8839
  2.7254  1.7224  1.5245  1.0676  0.7613  0.6053  0.6053  0.4556  0.4556  0.2546
  0.2145  0.2145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262134.78636438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3607.14332840
  PAW double counting   =    109907.97280882  -109448.27228618
  entropy T*S    EENTRO =         0.08265121
  eigenvalues    EBANDS =    -10929.35756435
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.65433767 eV

  energy without entropy =    -1025.73698888  energy(sigma->0) =    -1025.68188807


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




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



 eigenvalue-minimisations  :  5076
 total energy-change (2. order) : 0.2693285E-01  (-0.5134668E-02)
 number of electron     826.0000078 magnetization 
 augmentation part       49.8082027 magnetization 

 Broyden mixing:
  rms(total) = 0.57363E-01    rms(broyden)= 0.57091E-01
  rms(prec ) = 0.73230E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9208
  2.9003  1.8845  1.8845  0.9172  0.8802  0.8802  0.6870  0.4450  0.4450  0.3098
  0.2854  0.2259  0.2259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262150.61458063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3607.29007801
  PAW double counting   =    109956.13856716  -109495.66420146
  entropy T*S    EENTRO =         0.05750005
  eigenvalues    EBANDS =    -10914.39785676
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.62740482 eV

  energy without entropy =    -1025.68490487  energy(sigma->0) =    -1025.64657150


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




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



 eigenvalue-minimisations  :  5229
 total energy-change (2. order) :-0.1122424E-01  (-0.1110044E-01)
 number of electron     826.0000076 magnetization 
 augmentation part       49.8442851 magnetization 

 Broyden mixing:
  rms(total) = 0.11511E+00    rms(broyden)= 0.11418E+00
  rms(prec ) = 0.13857E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9202
  2.7705  2.0417  2.0417  1.1620  0.8818  0.7670  0.7670  0.5554  0.4340  0.4340
  0.2792  0.2792  0.2343  0.2343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262167.14515813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3607.39071787
  PAW double counting   =    109960.35771722  -109499.61451380
  entropy T*S    EENTRO =         0.03573723
  eigenvalues    EBANDS =    -10898.22621825
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.63862905 eV

  energy without entropy =    -1025.67436628  energy(sigma->0) =    -1025.65054146


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




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



 eigenvalue-minimisations  :  5148
 total energy-change (2. order) :-0.1679995E-02  (-0.1442930E-01)
 number of electron     826.0000078 magnetization 
 augmentation part       49.8000866 magnetization 

 Broyden mixing:
  rms(total) = 0.68241E-01    rms(broyden)= 0.66958E-01
  rms(prec ) = 0.82632E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9697
  3.2305  2.4311  1.8560  1.1542  0.9256  0.9256  0.9215  0.7085  0.4893  0.4451
  0.4451  0.2691  0.2691  0.2372  0.2372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262181.93849020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3607.38123230
  PAW double counting   =    109930.83590704  -109470.52765918
  entropy T*S    EENTRO =         0.06111813
  eigenvalues    EBANDS =    -10883.01550594
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.64030905 eV

  energy without entropy =    -1025.70142718  energy(sigma->0) =    -1025.66068176


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




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



 eigenvalue-minimisations  :  4716
 total energy-change (2. order) :-0.8222967E-02  (-0.5085091E-02)
 number of electron     826.0000077 magnetization 
 augmentation part       49.8229536 magnetization 

 Broyden mixing:
  rms(total) = 0.50716E-01    rms(broyden)= 0.50079E-01
  rms(prec ) = 0.61208E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0131
  3.9285  2.6208  1.8577  1.3691  0.9544  0.9544  0.8713  0.6743  0.6743  0.4414
  0.4414  0.4145  0.2663  0.2663  0.2373  0.2373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262196.35510909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3607.45614034
  PAW double counting   =    109923.75169865  -109463.44439769
  entropy T*S    EENTRO =         0.04300768
  eigenvalues    EBANDS =    -10868.66296073
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.64853202 eV

  energy without entropy =    -1025.69153970  energy(sigma->0) =    -1025.66286791


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




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



 eigenvalue-minimisations  :  4878
 total energy-change (2. order) :-0.4353912E-02  (-0.7618141E-03)
 number of electron     826.0000077 magnetization 
 augmentation part       49.8106465 magnetization 

 Broyden mixing:
  rms(total) = 0.93499E-02    rms(broyden)= 0.89115E-02
  rms(prec ) = 0.11498E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0477
  4.3779  2.6205  1.7387  1.7387  0.9425  0.9425  0.9549  0.7321  0.7321  0.7317
  0.4415  0.4415  0.4084  0.2662  0.2662  0.2373  0.2373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262207.24607706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3607.47721296
  PAW double counting   =    109914.33727160  -109454.18357018
  entropy T*S    EENTRO =         0.04896063
  eigenvalues    EBANDS =    -10857.64977268
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.65288593 eV

  energy without entropy =    -1025.70184655  energy(sigma->0) =    -1025.66920614


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




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



 eigenvalue-minimisations  :  5139
 total energy-change (2. order) :-0.3999699E-02  (-0.1672106E-03)
 number of electron     826.0000077 magnetization 
 augmentation part       49.8119229 magnetization 

 Broyden mixing:
  rms(total) = 0.11428E-01    rms(broyden)= 0.11413E-01
  rms(prec ) = 0.15053E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0728
  4.8551  2.6501  1.8694  1.8694  1.0277  1.0277  0.9696  0.7755  0.7076  0.7076
  0.5505  0.4414  0.4414  0.4100  0.2662  0.2662  0.2373  0.2373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262212.03453457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3607.48849579
  PAW double counting   =    109912.36087522  -109452.22940222
  entropy T*S    EENTRO =         0.04702283
  eigenvalues    EBANDS =    -10852.85243147
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.65688563 eV

  energy without entropy =    -1025.70390846  energy(sigma->0) =    -1025.67255990


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




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



 eigenvalue-minimisations  :  4644
 total energy-change (2. order) :-0.2138875E-02  (-0.6412949E-04)
 number of electron     826.0000077 magnetization 
 augmentation part       49.8101227 magnetization 

 Broyden mixing:
  rms(total) = 0.80143E-02    rms(broyden)= 0.79968E-02
  rms(prec ) = 0.10457E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0824
  5.1692  2.6723  1.9222  1.9222  1.1026  1.1026  0.8085  0.8085  0.8431  0.6956
  0.6956  0.5225  0.4419  0.4419  0.4097  0.2662  0.2662  0.2373  0.2373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262215.32783329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3607.48858001
  PAW double counting   =    109911.21560529  -109451.13663214
  entropy T*S    EENTRO =         0.04797475
  eigenvalues    EBANDS =    -10849.50980793
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.65902450 eV

  energy without entropy =    -1025.70699925  energy(sigma->0) =    -1025.67501608


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




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



 eigenvalue-minimisations  :  4644
 total energy-change (2. order) :-0.1359371E-02  (-0.2484062E-04)
 number of electron     826.0000077 magnetization 
 augmentation part       49.8088081 magnetization 

 Broyden mixing:
  rms(total) = 0.36521E-02    rms(broyden)= 0.36105E-02
  rms(prec ) = 0.48093E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1140
  5.4894  2.7439  2.1995  1.7362  1.4533  1.1496  0.9107  0.9107  0.8533  0.6961
  0.6961  0.6628  0.4418  0.4418  0.4761  0.4119  0.2662  0.2662  0.2373  0.2373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262217.15991040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3607.48480438
  PAW double counting   =    109911.61196405  -109451.57704333
  entropy T*S    EENTRO =         0.04899186
  eigenvalues    EBANDS =    -10847.63227924
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.66038387 eV

  energy without entropy =    -1025.70937574  energy(sigma->0) =    -1025.67671449


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




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



 eigenvalue-minimisations  :  4401
 total energy-change (2. order) :-0.1223821E-02  (-0.2463106E-04)
 number of electron     826.0000077 magnetization 
 augmentation part       49.8074919 magnetization 

 Broyden mixing:
  rms(total) = 0.43326E-02    rms(broyden)= 0.43001E-02
  rms(prec ) = 0.53556E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1514
  5.9525  2.8932  2.4552  1.7264  1.7264  0.9951  0.9951  0.8800  0.8800  0.8017
  0.8017  0.6513  0.6513  0.4417  0.4417  0.4690  0.4101  0.2662  0.2662  0.2373
  0.2373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262218.64234387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3607.48081910
  PAW double counting   =    109912.26877187  -109452.26959651
  entropy T*S    EENTRO =         0.05000094
  eigenvalues    EBANDS =    -10846.11234804
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.66160769 eV

  energy without entropy =    -1025.71160864  energy(sigma->0) =    -1025.67827467


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




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



 eigenvalue-minimisations  :  4005
 total energy-change (2. order) :-0.6725539E-03  (-0.1103570E-04)
 number of electron     826.0000077 magnetization 
 augmentation part       49.8084344 magnetization 

 Broyden mixing:
  rms(total) = 0.23072E-02    rms(broyden)= 0.22770E-02
  rms(prec ) = 0.28855E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1808
  6.2410  3.1728  2.5666  1.7706  1.7706  1.1410  1.1410  0.8651  0.8651  0.9000
  0.7230  0.7230  0.6660  0.6660  0.4417  0.4417  0.4656  0.4109  0.2662  0.2662
  0.2373  0.2373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262219.27777237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3607.48057945
  PAW double counting   =    109912.84524406  -109452.83631340
  entropy T*S    EENTRO =         0.04920377
  eigenvalues    EBANDS =    -10845.48631056
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.66228025 eV

  energy without entropy =    -1025.71148401  energy(sigma->0) =    -1025.67868150


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




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



 eigenvalue-minimisations  :  3555
 total energy-change (2. order) :-0.3478144E-03  (-0.5161096E-05)
 number of electron     826.0000077 magnetization 
 augmentation part       49.8074600 magnetization 

 Broyden mixing:
  rms(total) = 0.24640E-02    rms(broyden)= 0.24475E-02
  rms(prec ) = 0.30817E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1997
  6.4623  3.4433  2.6470  1.9699  1.4261  1.3326  1.3326  0.8918  0.8918  0.9791
  0.7872  0.7277  0.7277  0.6042  0.6042  0.4417  0.4417  0.4657  0.4106  0.2373
  0.2373  0.2662  0.2662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262219.77279080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3607.47908340
  PAW double counting   =    109913.35872801  -109453.33718931
  entropy T*S    EENTRO =         0.04981029
  eigenvalues    EBANDS =    -10845.00335846
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.66262806 eV

  energy without entropy =    -1025.71243835  energy(sigma->0) =    -1025.67923149


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




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



 eigenvalue-minimisations  :  3267
 total energy-change (2. order) :-0.1899881E-03  (-0.2895232E-05)
 number of electron     826.0000077 magnetization 
 augmentation part       49.8080947 magnetization 

 Broyden mixing:
  rms(total) = 0.70328E-03    rms(broyden)= 0.68072E-03
  rms(prec ) = 0.92286E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2385
  6.6872  3.8893  2.6208  1.9698  1.9698  1.3641  1.2123  1.2123  0.8945  0.8945
  0.8919  0.7359  0.7359  0.6435  0.6435  0.5900  0.4417  0.4417  0.4670  0.4107
  0.2373  0.2373  0.2662  0.2662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262219.80430730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3607.47854110
  PAW double counting   =    109913.64413385  -109453.60572940
  entropy T*S    EENTRO =         0.04935564
  eigenvalues    EBANDS =    -10844.98790075
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.66281805 eV

  energy without entropy =    -1025.71217369  energy(sigma->0) =    -1025.67926993


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




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



 eigenvalue-minimisations  :  3285
 total energy-change (2. order) :-0.1378597E-03  (-0.1895769E-05)
 number of electron     826.0000077 magnetization 
 augmentation part       49.8078169 magnetization 

 Broyden mixing:
  rms(total) = 0.12644E-02    rms(broyden)= 0.12589E-02
  rms(prec ) = 0.15635E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2693
  6.9345  4.3204  2.6058  2.3131  1.9210  1.3929  1.3929  1.2656  0.8971  0.8971
  0.8923  0.7856  0.7856  0.7008  0.7008  0.5805  0.5805  0.4417  0.4417  0.4658
  0.4106  0.2373  0.2373  0.2662  0.2662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262219.90284758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3607.47731751
  PAW double counting   =    109913.52581520  -109453.48628122
  entropy T*S    EENTRO =         0.04961177
  eigenvalues    EBANDS =    -10844.88966040
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.66295591 eV

  energy without entropy =    -1025.71256768  energy(sigma->0) =    -1025.67949317


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




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



 eigenvalue-minimisations  :  3033
 total energy-change (2. order) :-0.6047491E-04  (-0.1019565E-05)
 number of electron     826.0000077 magnetization 
 augmentation part       49.8081988 magnetization 

 Broyden mixing:
  rms(total) = 0.49008E-03    rms(broyden)= 0.47539E-03
  rms(prec ) = 0.57630E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3005
  7.1666  4.7708  2.6715  2.6221  1.9296  1.6191  1.2764  1.2764  0.9018  0.9018
  0.9535  0.7890  0.7890  0.8130  0.7027  0.7027  0.5807  0.5807  0.4417  0.4417
  0.2373  0.2373  0.2662  0.2662  0.4106  0.4656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262219.86761515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3607.47762135
  PAW double counting   =    109913.37280154  -109453.33024472
  entropy T*S    EENTRO =         0.04934337
  eigenvalues    EBANDS =    -10844.92801159
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.66301638 eV

  energy without entropy =    -1025.71235976  energy(sigma->0) =    -1025.67946418


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




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



 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.2646843E-04  (-0.4192296E-06)
 number of electron     826.0000077 magnetization 
 augmentation part       49.8082189 magnetization 

 Broyden mixing:
  rms(total) = 0.47151E-03    rms(broyden)= 0.46999E-03
  rms(prec ) = 0.57986E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3277
  7.3783  5.1985  2.9556  2.5352  1.9511  1.5659  1.5659  1.1761  1.1761  0.8933
  0.8933  0.9034  0.8316  0.8316  0.7103  0.7103  0.4417  0.4417  0.2373  0.2373
  0.2662  0.2662  0.5956  0.5956  0.6122  0.4107  0.4657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262219.90371639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3607.47794725
  PAW double counting   =    109913.36327443  -109453.32038631
  entropy T*S    EENTRO =         0.04931897
  eigenvalues    EBANDS =    -10844.89256961
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.66304285 eV

  energy without entropy =    -1025.71236182  energy(sigma->0) =    -1025.67948251


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




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



 eigenvalue-minimisations  :  2853
 total energy-change (2. order) :-0.9242343E-05  (-0.2055087E-06)
 number of electron     826.0000077 magnetization 
 augmentation part       49.8082189 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1725.66784349
  Ewald energy   TEWEN  =    195306.35056705
  -Hartree energ DENC   =   -262219.93403737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3607.47813205
  PAW double counting   =    109913.39783799  -109453.35522123
  entropy T*S    EENTRO =         0.04936982
  eigenvalues    EBANDS =    -10844.86222217
  atomic energy  EATOM  =     70939.54467826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.66305210 eV

  energy without entropy =    -1025.71242192  energy(sigma->0) =    -1025.67950870


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




 average (electrostatic) potential at core
  the test charge radii are     1.0638  0.7215  0.9892  0.7089  0.6991  0.5201
  (the norm of the test charge is              1.0000)
       1 -82.1790       2 -81.6014       3 -81.8614       4 -81.8922       5 -81.7518
       6 -81.6536       7 -81.8571       8 -82.0118       9 -82.1808      10 -81.5286
      11 -81.8727      12 -81.8943      13 -81.7425      14 -81.6804      15 -81.8411
      16 -82.0095      17 -82.1808      18 -82.1020      19 -81.8591      20 -81.8938
      21 -81.7632      22 -81.7301      23 -81.7361      24 -82.0162      25 -82.1825
      26 -82.1051      27 -81.8641      28 -81.8922      29 -81.7584      30 -81.7403
      31 -81.7229      32 -82.0173      33 -73.5401      34 -73.0830      35 -72.7968
      36 -72.7594      37 -72.8094      38 -72.7542      39 -72.6519      40 -72.6580
      41 -73.2119      42 -73.0593      43 -72.8513      44 -72.8492      45 -73.4206
      46 -73.0514      47 -72.9923      48 -73.0325      49 -73.5405      50 -73.0769
      51 -72.8005      52 -72.7588      53 -72.8054      54 -72.7445      55 -72.6609
      56 -72.6581      57 -73.2149      58 -73.0684      59 -72.8284      60 -72.8500
      61 -73.4202      62 -73.0168      63 -73.0032      64 -73.0352      65 -73.5429
      66 -73.4454      67 -72.7489      68 -72.7607      69 -72.8552      70 -72.8346
      71 -72.5753      72 -72.6556      73 -73.1931      74 -73.1483      75 -72.8764
      76 -72.8453      77 -73.4284      78 -73.4019      79 -73.0788      80 -73.0455
      81 -73.5438      82 -73.4332      83 -72.7492      84 -72.7616      85 -72.8599
      86 -72.8313      87 -72.5915      88 -72.6563      89 -73.1906      90 -73.1442
      91 -72.8746      92 -72.8462      93 -73.4349      94 -73.4081      95 -73.0816
      96 -73.0410      97 -73.3220      98 -73.3661      99 -88.3182     100 -67.9904
     101 -52.7583     102 -52.9746     103 -53.1884     104 -54.0199     105 -53.9810
     106 -36.8749     107 -37.3806     108 -37.2518     109 -37.2221     110 -37.3179
     111 -37.3973     112 -37.1321     113 -37.1612     114 -37.0179     115 -36.8533
     116 -36.8639     117 -37.2385     118 -37.2019     119 -36.9128     120 -36.8284
     121 -37.2944     122 -36.4973
 
 
 
 E-fermi :   0.4789     XC(G=0):  -6.6858     alpha+bet : -7.2143


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.3585      2.00000
      2     -47.3568      2.00000
      3     -47.3551      2.00000
      4     -47.3535      2.00000
      5     -47.2814      2.00000
      6     -47.2784      2.00000
      7     -47.0175      2.00000
      8     -47.0161      2.00000
      9     -47.0126      2.00000
     10     -47.0106      2.00000
     11     -46.9206      2.00000
     12     -46.9105      2.00000
     13     -46.9087      2.00000
     14     -46.9076      2.00000
     15     -46.8852      2.00000
     16     -46.8803      2.00000
     17     -46.8759      2.00000
     18     -46.8712      2.00000
     19     -46.8635      2.00000
     20     -46.8508      2.00000
     21     -46.8106      2.00000
     22     -46.8066      2.00000
     23     -46.8001      2.00000
     24     -46.7920      2.00000
     25     -46.7864      2.00000
     26     -46.7764      2.00000
     27     -46.7608      2.00000
     28     -46.7473      2.00000
     29     -46.7132      2.00000
     30     -46.6998      2.00000
     31     -46.6829      2.00000
     32     -46.6307      2.00000
     33     -25.9844      2.00000
     34     -25.9657      2.00000
     35     -25.9575      2.00000
     36     -25.9489      2.00000
     37     -25.8866      2.00000
     38     -25.8821      2.00000
     39     -25.8707      2.00000
     40     -25.8699      2.00000
     41     -25.8638      2.00000
     42     -25.8588      2.00000
     43     -25.8035      2.00000
     44     -25.7910      2.00000
     45     -25.7084      2.00000
     46     -25.7044      2.00000
     47     -25.6772      2.00000
     48     -25.6743      2.00000
     49     -25.6386      2.00000
     50     -25.6337      2.00000
     51     -25.4537      2.00000
     52     -25.4501      2.00000
     53     -25.4244      2.00000
     54     -25.4047      2.00000
     55     -25.3967      2.00000
     56     -25.3711      2.00000
     57     -25.3650      2.00000
     58     -25.3561      2.00000
     59     -25.3482      2.00000
     60     -25.3349      2.00000
     61     -25.3254      2.00000
     62     -25.3194      2.00000
     63     -25.3132      2.00000
     64     -25.3073      2.00000
     65     -25.2956      2.00000
     66     -25.2893      2.00000
     67     -25.2466      2.00000
     68     -25.2399      2.00000
     69     -25.2379      2.00000
     70     -25.2256      2.00000
     71     -25.2142      2.00000
     72     -25.2016      2.00000
     73     -25.1990      2.00000
     74     -25.1702      2.00000
     75     -25.1595      2.00000
     76     -25.1567      2.00000
     77     -25.1545      2.00000
     78     -25.1422      2.00000
     79     -25.1283      2.00000
     80     -25.1198      2.00000
     81     -25.1034      2.00000
     82     -25.0937      2.00000
     83     -25.0812      2.00000
     84     -25.0645      2.00000
     85     -25.0512      2.00000
     86     -25.0394      2.00000
     87     -25.0189      2.00000
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    345      -0.8834      2.00000
    346      -0.8326      2.00000
    347      -0.8056      2.00000
    348      -0.7863      2.00000
    349      -0.7743      2.00000
    350      -0.7400      2.00000
    351      -0.7332      2.00000
    352      -0.7222      2.00000
    353      -0.7119      2.00000
    354      -0.6828      2.00000
    355      -0.6775      2.00000
    356      -0.6554      2.00000
    357      -0.6507      2.00000
    358      -0.6328      2.00000
    359      -0.6162      2.00000
    360      -0.5962      2.00000
    361      -0.5715      2.00000
    362      -0.5679      2.00000
    363      -0.5659      2.00000
    364      -0.5096      2.00000
    365      -0.5045      2.00000
    366      -0.4774      2.00000
    367      -0.4685      2.00000
    368      -0.4613      2.00000
    369      -0.4450      2.00000
    370      -0.4263      2.00000
    371      -0.4172      2.00000
    372      -0.3951      2.00000
    373      -0.3922      2.00000
    374      -0.3637      2.00000
    375      -0.3511      2.00000
    376      -0.3254      2.00000
    377      -0.3223      2.00000
    378      -0.2969      2.00000
    379      -0.2864      2.00000
    380      -0.2679      2.00000
    381      -0.2601      2.00000
    382      -0.2199      2.00001
    383      -0.2119      2.00001
    384      -0.1997      2.00002
    385      -0.1951      2.00002
    386      -0.1715      2.00004
    387      -0.1627      2.00006
    388      -0.1205      2.00019
    389      -0.1181      2.00020
    390      -0.1000      2.00033
    391      -0.0964      2.00037
    392      -0.0676      2.00077
    393      -0.0579      2.00098
    394      -0.0255      2.00210
    395      -0.0177      2.00250
    396       0.0326      2.00707
    397       0.0340      2.00725
    398       0.0502      2.00979
    399       0.0528      2.01026
    400       0.0922      2.01971
    401       0.0956      2.02076
    402       0.1395      2.03739
    403       0.1440      2.03938
    404       0.1698      2.05119
    405       0.1724      2.05238
    406       0.2488      2.06904
    407       0.2580      2.06569
    408       0.3386      1.92075
    409       0.3408      1.91304
    410       0.3567      1.84958
    411       0.3703      1.78521
    412       0.3736      1.76835
    413       0.4472      1.26444
    414       0.4500      1.24130
    415       2.8214     -0.00000
    416       2.8321     -0.00000
    417       2.8984     -0.00000
    418       2.9049     -0.00000
    419       3.1368     -0.00000
    420       3.1592     -0.00000
    421       4.0535     -0.00000
    422       4.1752     -0.00000
    423       4.3086     -0.00000
    424       4.3204     -0.00000
    425       4.3459     -0.00000
    426       4.3695     -0.00000
    427       4.4540     -0.00000
    428       4.4891     -0.00000
    429       4.5376     -0.00000
    430       4.5618     -0.00000
    431       4.5728     -0.00000
    432       4.6221     -0.00000
    433       4.6787     -0.00000
    434       4.7289     -0.00000
    435       4.7506     -0.00000
    436       4.7602     -0.00000
    437       4.7702     -0.00000
    438       4.8013     -0.00000
    439       4.8265     -0.00000
    440       4.8423     -0.00000
    441       4.8616     -0.00000
    442       4.8854     -0.00000
    443       4.9323     -0.00000
    444       4.9496     -0.00000
    445       4.9924     -0.00000
    446       5.0047     -0.00000
    447       5.0411     -0.00000
    448       5.0525     -0.00000
    449       5.0647     -0.00000
    450       5.0985     -0.00000
    451       5.1556     -0.00000
    452       5.1864     -0.00000
    453       5.1871     -0.00000
    454       5.2151     -0.00000
    455       5.2430     -0.00000
    456       5.2576     -0.00000
    457       5.2602     -0.00000
    458       5.3383     -0.00000
    459       5.3501     -0.00000
    460       5.3692     -0.00000
    461       5.3999     -0.00000
    462       5.4086     -0.00000
    463       5.4144     -0.00000
    464       5.4367     -0.00000
    465       5.4615     -0.00000
    466       5.5078     -0.00000
    467       5.5175     -0.00000
    468       5.5235     -0.00000
    469       5.5552     -0.00000
    470       5.5863     -0.00000
    471       5.6056     -0.00000
    472       5.6101     -0.00000
    473       5.6272     -0.00000
    474       5.6640     -0.00000
    475       5.6771     -0.00000
    476       5.6925     -0.00000
    477       5.7436     -0.00000
    478       5.7606     -0.00000
    479       5.7753     -0.00000
    480       5.8009     -0.00000
    481       5.8566      0.00000
    482       5.8854      0.00000
    483       5.8992      0.00000
    484       5.9549      0.00000
    485       5.9668      0.00000
    486       5.9824      0.00000
    487       6.0159      0.00000
    488       6.0239      0.00000
    489       6.0389      0.00000
    490       6.0754      0.00000
    491       6.1427      0.00000
    492       6.1561      0.00000
    493       6.1636      0.00000
    494       6.2221      0.00000
    495       6.2376      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 14.929 -30.064  -0.001  -0.000   0.004   0.005  -0.001  -0.035
-30.064  17.292  -0.008   0.002   0.053  -0.003   0.001   0.005
 -0.001  -0.008  -7.406  -0.011   0.007   6.883   0.016  -0.015
 -0.000   0.002  -0.011  -7.419  -0.004   0.016   6.910   0.007
  0.004   0.053   0.007  -0.004  -7.440  -0.015   0.007   6.957
  0.005  -0.003   6.883   0.016  -0.015   7.044  -0.009   0.007
 -0.001   0.001   0.016   6.910   0.007  -0.009   7.028  -0.004
 -0.035   0.005  -0.015   0.007   6.957   0.007  -0.004   7.005
  0.009   0.010   0.018  -0.000  -0.004  -0.018  -0.000   0.003
 -0.012  -0.009  -0.001  -0.004  -0.000   0.000   0.003  -0.000
  0.004   0.005   0.001   0.001  -0.011  -0.002  -0.001   0.010
 -0.005  -0.004  -0.000   0.019   0.001  -0.000  -0.020  -0.001
 -0.022  -0.025   0.002   0.001   0.021  -0.003  -0.001  -0.020
  0.013   0.013   0.024  -0.000  -0.005  -0.022  -0.000   0.004
 -0.016  -0.012  -0.001  -0.005  -0.000   0.000   0.004  -0.000
  0.005   0.007   0.002   0.002  -0.015  -0.002  -0.001   0.013
 -0.007  -0.005  -0.000   0.026   0.001  -0.000  -0.025  -0.001
 -0.030  -0.032   0.003   0.001   0.028  -0.003  -0.001  -0.025
 total augmentation occupancy for first ion, spin component:           1
  1.997  -0.039   0.002  -0.000  -0.006   0.003  -0.000  -0.011   0.012  -0.014  -0.014  -0.006  -0.045  -0.015   0.014   0.008
 -0.039   1.349   0.040  -0.008  -0.150  -0.046   0.014   0.153   0.427   0.078   0.146   0.011  -0.880  -0.289  -0.065  -0.085
  0.002   0.040   2.009  -0.002   0.001  -0.050   0.007  -0.007  -0.163   0.008  -0.038  -0.022  -0.062   0.065  -0.014   0.015
 -0.000  -0.008  -0.002   2.008  -0.001   0.007  -0.042   0.002  -0.024   0.034   0.006  -0.198  -0.002   0.006  -0.015  -0.002
 -0.006  -0.150   0.001  -0.001   2.005  -0.007   0.002  -0.023   0.034  -0.027   0.056  -0.016  -0.136  -0.023   0.008  -0.029
  0.003  -0.046  -0.050   0.007  -0.007   0.071  -0.009   0.009   0.428   0.100   0.099   0.168   0.266  -0.270  -0.064  -0.057
 -0.000   0.014   0.007  -0.042   0.002  -0.009   0.055  -0.001   0.172  -0.062  -0.054   0.527  -0.040  -0.118   0.036   0.037
 -0.011   0.153  -0.007   0.002  -0.023   0.009  -0.001   0.035   0.042   0.175  -0.017   0.060   0.134  -0.032  -0.120   0.008
  0.012   0.427  -0.163  -0.024   0.034   0.428   0.172   0.042   9.051  -1.075  -0.251   3.398   0.455  -5.677   0.720   0.174
 -0.014   0.078   0.008   0.034  -0.027   0.100  -0.062   0.175  -1.075  14.673   1.605   1.533   4.277   0.726  -9.525  -1.084
 -0.014   0.146  -0.038   0.006   0.056   0.099  -0.054  -0.017  -0.251   1.605   4.998  -0.325   1.435   0.174  -1.080  -2.992
 -0.006   0.011  -0.022  -0.198  -0.016   0.168   0.527   0.060   3.398   1.533  -0.325  10.309   1.051  -2.309  -1.073   0.221
 -0.045  -0.880  -0.062  -0.002  -0.136   0.266  -0.040   0.134   0.455   4.277   1.435   1.051   7.925  -0.294  -2.883  -0.963
 -0.015  -0.289   0.065   0.006  -0.023  -0.270  -0.118  -0.032  -5.677   0.726   0.174  -2.309  -0.294   3.601  -0.489  -0.118
  0.014  -0.065  -0.014  -0.015   0.008  -0.064   0.036  -0.120   0.720  -9.525  -1.080  -1.073  -2.883  -0.489   6.239   0.736
  0.008  -0.085   0.015  -0.002  -0.029  -0.057   0.037   0.008   0.174  -1.084  -2.992   0.221  -0.963  -0.118   0.736   1.803
  0.006  -0.006   0.004   0.080   0.006  -0.115  -0.333  -0.038  -2.306  -1.073   0.215  -6.517  -0.725   1.574   0.746  -0.149
  0.047   0.561   0.016   0.006   0.069  -0.165   0.022  -0.078  -0.300  -2.875  -0.957  -0.718  -4.924   0.198   1.957   0.646


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1725.66784  1725.66784  1725.66784
  Ewald  ************230705.40262228523.69438   495.34277 -1656.02681 -1297.03752
  Hartree************249628.94072248461.61224   316.90872  -912.24127  -849.21445
  E(xc)   -3798.91821 -3795.45922 -3796.92300     0.92942    -3.22096    -0.93229
  Local  486708.18427************************  -819.60574  2598.68698  2135.39527
  n-local -1972.24856 -1977.90113 -1987.05797    -3.38428    -3.59717    -5.20540
  augment   516.43505   520.75427   519.16571     1.56077    -3.14125     0.75331
  Kinetic 16575.80358 16623.03166 16619.98517    11.31329   -26.33214    20.50676
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -38.4509043     -1.6118307    -11.3625558      3.0649697     -5.8726233      4.2656903
  in kB      -24.5354209     -1.0285049     -7.2504170      1.9557491     -3.7473055      2.7219258
  external PRESSURE =     -10.9381143 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2510.87
      direct lattice vectors                 reciprocal lattice vectors
    23.460020000  0.000000000  0.000000000     0.042625710  0.000000000  0.000000000
     0.000000000 10.578080000  0.000000000     0.000000000  0.094535114 -0.015353173
     0.000000000  1.643211250 10.117853870     0.000000000  0.000000000  0.098835189

  length of vectors
    23.460020000 10.578080000 10.250419999     0.042625710  0.095773732  0.098835189


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.353E+04 -.569E+02 -.336E+02   -.352E+04 0.537E+02 0.343E+02   -.116E+02 0.322E+01 -.754E+00   -.115E-03 -.767E-03 0.273E-03
   -.318E+04 0.100E+02 0.690E+02   0.317E+04 -.891E+01 -.695E+02   0.380E+01 -.127E+01 0.483E+00   0.487E-02 -.532E-03 -.127E-04
   -.872E+02 -.512E+02 -.409E+02   0.881E+02 0.506E+02 0.428E+02   -.912E+00 0.598E+00 -.180E+01   -.611E-02 -.197E-03 -.238E-03
   0.234E+03 0.547E+02 0.450E+02   -.235E+03 -.541E+02 -.468E+02   0.276E+00 -.586E+00 0.185E+01   -.622E-02 0.187E-06 -.280E-03
   0.187E+04 0.339E+02 0.819E+02   -.186E+04 -.336E+02 -.827E+02   -.649E+00 -.309E+00 0.843E+00   -.484E-02 -.318E-04 0.416E-04
   -.170E+04 -.361E+02 -.684E+02   0.170E+04 0.355E+02 0.694E+02   -.525E+00 0.553E+00 -.998E+00   -.366E-02 -.943E-04 -.330E-03
   -.207E+04 0.693E+02 0.452E+02   0.208E+04 -.686E+02 -.457E+02   -.214E+01 -.759E+00 0.568E+00   -.207E-02 -.358E-03 0.316E-03
   0.222E+04 -.406E+02 -.541E+02   -.222E+04 0.405E+02 0.544E+02   0.147E+01 0.171E+00 -.227E+00   -.391E-02 -.148E-03 -.150E-03
   0.353E+04 -.574E+02 -.446E+02   -.352E+04 0.541E+02 0.454E+02   -.116E+02 0.323E+01 -.788E+00   -.382E-03 -.581E-03 -.190E-03
   -.315E+04 0.952E+01 0.809E+01   0.315E+04 -.797E+01 -.973E+01   0.372E+01 -.161E+01 0.147E+01   0.529E-02 -.879E-03 -.632E-03
   -.923E+02 -.529E+02 -.444E+02   0.931E+02 0.522E+02 0.462E+02   -.886E+00 0.621E+00 -.180E+01   -.626E-02 -.356E-03 0.845E-04
   0.232E+03 0.537E+02 0.403E+02   -.232E+03 -.531E+02 -.421E+02   0.319E+00 -.569E+00 0.186E+01   -.640E-02 -.107E-03 0.836E-04
   0.186E+04 0.332E+02 0.786E+02   -.186E+04 -.329E+02 -.795E+02   -.664E+00 -.278E+00 0.874E+00   -.490E-02 -.971E-04 0.262E-04
   -.172E+04 -.398E+02 -.797E+02   0.172E+04 0.393E+02 0.806E+02   -.524E+00 0.564E+00 -.933E+00   -.458E-02 0.235E-04 0.901E-03
   -.206E+04 0.711E+02 0.321E+02   0.206E+04 -.703E+02 -.328E+02   -.212E+01 -.718E+00 0.669E+00   -.250E-02 -.101E-02 -.347E-03
   0.222E+04 -.407E+02 -.583E+02   -.222E+04 0.405E+02 0.586E+02   0.148E+01 0.165E+00 -.253E+00   -.364E-02 -.671E-04 0.731E-04
   0.352E+04 -.729E+02 -.314E+02   -.351E+04 0.698E+02 0.322E+02   -.116E+02 0.313E+01 -.740E+00   -.490E-03 0.514E-03 0.512E-04
   -.346E+04 0.862E+02 0.344E+02   0.345E+04 -.827E+02 -.354E+02   0.118E+02 -.354E+01 0.100E+01   0.228E-02 0.620E-04 0.151E-03
   -.745E+02 -.523E+02 -.364E+02   0.753E+02 0.517E+02 0.385E+02   -.813E+00 0.644E+00 -.210E+01   -.622E-02 0.869E-04 -.369E-03
   0.249E+03 0.564E+02 0.460E+02   -.249E+03 -.556E+02 -.478E+02   0.382E+00 -.794E+00 0.181E+01   -.608E-02 -.652E-04 -.179E-03
   0.186E+04 0.296E+02 0.840E+02   -.186E+04 -.293E+02 -.847E+02   -.606E+00 -.312E+00 0.768E+00   -.474E-02 0.266E-03 -.153E-04
   -.172E+04 -.424E+02 -.738E+02   0.172E+04 0.419E+02 0.747E+02   0.585E+00 0.523E+00 -.932E+00   -.344E-02 0.462E-03 -.217E-03
   -.205E+04 0.124E+02 0.548E+02   0.205E+04 -.128E+02 -.556E+02   -.232E+01 0.442E+00 0.768E+00   -.260E-02 0.333E-03 -.521E-03
   0.224E+04 -.420E+02 -.545E+02   -.224E+04 0.418E+02 0.547E+02   0.149E+01 0.215E+00 -.247E+00   -.442E-02 0.117E-03 -.142E-03
   0.353E+04 -.727E+02 -.426E+02   -.352E+04 0.696E+02 0.434E+02   -.116E+02 0.313E+01 -.774E+00   -.814E-04 0.298E-03 -.385E-03
   -.345E+04 0.873E+02 0.171E+02   0.344E+04 -.838E+02 -.181E+02   0.118E+02 -.346E+01 0.104E+01   0.297E-02 0.316E-03 -.646E-03
   -.811E+02 -.511E+02 -.382E+02   0.819E+02 0.505E+02 0.403E+02   -.813E+00 0.643E+00 -.210E+01   -.616E-02 0.165E-03 0.426E-03
   0.249E+03 0.565E+02 0.433E+02   -.249E+03 -.557E+02 -.451E+02   0.392E+00 -.785E+00 0.181E+01   -.618E-02 0.370E-04 0.116E-03
   0.186E+04 0.292E+02 0.812E+02   -.186E+04 -.289E+02 -.820E+02   -.618E+00 -.314E+00 0.777E+00   -.499E-02 0.195E-03 0.131E-04
   -.172E+04 -.398E+02 -.771E+02   0.172E+04 0.392E+02 0.780E+02   0.601E+00 0.523E+00 -.940E+00   -.396E-02 0.375E-03 0.577E-03
   -.205E+04 0.767E+01 0.382E+02   0.205E+04 -.817E+01 -.391E+02   -.232E+01 0.501E+00 0.838E+00   -.327E-02 0.839E-03 -.557E-03
   0.224E+04 -.417E+02 -.583E+02   -.224E+04 0.415E+02 0.585E+02   0.147E+01 0.215E+00 -.247E+00   -.394E-02 0.822E-04 0.638E-04
   0.135E+04 0.187E+02 -.932E+02   -.135E+04 -.176E+02 0.100E+03   -.161E+01 -.112E+01 -.695E+01   -.144E-02 -.115E-03 -.365E-04
   -.130E+04 -.129E+02 0.819E+02   0.130E+04 0.127E+02 -.872E+02   -.217E+01 0.318E+00 0.532E+01   0.959E-04 -.878E-05 0.291E-03
   -.660E+03 0.621E+02 -.347E+02   0.661E+03 -.664E+02 0.366E+02   -.500E+00 0.429E+01 -.195E+01   -.216E-02 -.211E-03 -.600E-04
   0.750E+03 -.629E+02 0.312E+02   -.751E+03 0.678E+02 -.329E+02   0.349E+00 -.489E+01 0.164E+01   -.248E-02 -.275E-04 0.461E-04
   0.355E+03 -.488E+02 0.371E+02   -.355E+03 0.527E+02 -.388E+02   -.739E-01 -.385E+01 0.172E+01   -.291E-02 -.527E-04 0.265E-04
   -.291E+03 0.538E+02 -.312E+02   0.292E+03 -.581E+02 0.322E+02   -.117E+01 0.428E+01 -.977E+00   -.283E-02 -.171E-04 -.988E-04
   -.165E+04 -.651E+02 0.190E+03   0.166E+04 0.749E+02 -.205E+03   -.796E+01 -.971E+01 0.149E+02   0.129E-02 0.129E-03 0.191E-03
   0.171E+04 0.101E+03 -.181E+03   -.172E+04 -.111E+03 0.194E+03   0.754E+01 0.949E+01 -.137E+02   -.227E-03 0.183E-03 0.331E-04
   0.498E+03 -.239E+02 -.790E+02   -.497E+03 0.269E+02 0.859E+02   -.545E+00 -.301E+01 -.685E+01   -.282E-02 -.443E-04 -.908E-04
   -.421E+03 0.250E+02 0.804E+02   0.422E+03 -.279E+02 -.869E+02   -.836E+00 0.293E+01 0.652E+01   -.261E-02 -.343E-04 -.938E-04
   -.146E+04 0.112E+03 -.149E+03   0.147E+04 -.118E+03 0.161E+03   -.896E+01 0.577E+01 -.121E+02   0.598E-03 -.181E-03 -.303E-04
   0.158E+04 -.980E+02 0.164E+03   -.159E+04 0.105E+03 -.177E+03   0.775E+01 -.686E+01 0.130E+02   -.612E-03 -.213E-03 0.132E-03
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 -----------------------------------------------------------------------------------------------
   0.399E+02 0.196E+02 0.421E+02   0.171E-12 0.319E-12 -.185E-12   -.398E+02 -.196E+02 -.421E+02   -.179E+00 -.731E-03 -.217E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.98753      1.80138      3.61920         0.026373      0.004981      0.001576
     13.72673      4.72080      1.45583         0.360625     -0.163338     -0.040803
      9.05386      1.90182      3.66043         0.004993      0.004128      0.009199
      8.55534      4.61042      1.40811        -0.002574     -0.000613     -0.010646
      6.43470      1.99537      1.46126         0.007259     -0.002811     -0.005433
     11.21043      4.51996      3.61969        -0.013643     -0.013412     -0.013039
     11.80238      1.96453      1.40582         0.004316     -0.006700      0.008471
      5.82302      4.53206      3.64746         0.014941      0.000394     -0.002778
      3.98605      2.62349      8.67429         0.035375      0.003818     -0.003293
     13.71907      5.53300      6.48546         0.188502     -0.060589     -0.175174
      9.05872      2.72841      8.72454        -0.001354     -0.011471      0.009926
      8.55782      5.43312      6.47118        -0.003113      0.003706     -0.006286
      6.43801      2.81711      6.52152         0.001921     -0.002862     -0.007013
     11.22850      5.34531      8.68358        -0.010099     -0.003661     -0.016367
     11.79115      2.79217      6.46534        -0.003520     -0.002854      0.003515
      5.82369      5.35373      8.70562         0.010999      0.001991     -0.001930
      3.98542      7.08386      3.62532         0.029914      0.005298     -0.004960
     13.60199      9.96132      1.47970        -0.022752      0.008481      0.005245
      9.04314      7.17677      3.67840         0.003084      0.000105      0.006069
      8.53493      9.91305      1.41337         0.006958     -0.003001     -0.006702
      6.43315      7.28311      1.46595         0.004314     -0.008728     -0.001407
     11.14763      9.80624      3.63220        -0.004568     -0.006702     -0.001604
     11.75252      7.23676      1.46060        -0.002684      0.005072     -0.011279
      5.81074      9.82070      3.64803         0.014496      0.001617      0.000901
      3.98558      7.90518      8.68182         0.026905      0.012426      0.004090
     13.59931     10.79607      6.53405        -0.026338      0.000149      0.001820
      9.04816      7.99855      8.73847         0.005011     -0.002602      0.004548
      8.53445     10.73550      6.47435         0.003603     -0.000391     -0.008328
      6.43580      8.10527      6.52673         0.002900     -0.002221     -0.004695
     11.14901     10.62978      8.68824        -0.007858     -0.004578      0.006909
     11.75798      8.05632      6.51963        -0.013566     -0.000728     -0.008574
      5.81138     10.64324      8.70650         0.009350      0.008757      0.001973
      5.20827      2.70008      4.81407        -0.005829      0.002127      0.003026
     12.48659      3.70889      0.22727         0.046016      0.075932      0.061353
     10.65610      2.71921      4.69908         0.003097      0.007838      0.009598
      6.92563      3.79484      0.36959         0.001912     -0.005365     -0.002143
      7.96196      1.15240      0.36836        -0.007346      0.000155     -0.001218
      9.65157      5.37909      4.72305         0.007186     -0.002935     -0.000725
     13.49006      1.06375      0.52918         0.006165      0.001248     -0.016484
      4.06653      5.35131      4.51638        -0.018344      0.003532      0.006104
      7.52013      3.21216      2.83138        -0.000857     -0.003380      0.005022
     10.05607      3.30182      2.24897         0.000148      0.005320      0.000836
     12.75051      3.27302      2.67991         0.018018      0.030090     -0.004415
      4.80156      3.23170      2.36137        -0.016304      0.001843     -0.006227
      4.98859      0.71092      2.30417         0.000697     -0.005112     -0.005299
     12.66578      5.81492      2.81916         0.026425     -0.039006     -0.032790
     10.15136      0.66739      2.25815         0.002301      0.006798      0.003227
      7.44458      5.83577      2.82665         0.003455      0.000985     -0.001097
      5.20490      3.52229      9.87217         0.005044     -0.000096      0.004640
     12.46175      4.53096      5.28034         0.026277      0.034565      0.040892
     10.67279      3.53916      9.75706         0.007264      0.009247      0.010995
      6.92837      4.61607      5.43089        -0.005261     -0.000230     -0.010016
      7.95712      1.96949      5.42461        -0.003282     -0.000205     -0.003408
      9.66064      6.20042      9.78246        -0.003177     -0.004841      0.007140
     13.45390      1.88183      5.56540         0.015600      0.004758     -0.001480
      4.06725      6.17421      9.57444        -0.021774     -0.001417      0.004437
      7.52456      4.03458      7.89231        -0.008763     -0.004859     -0.001010
     10.06180      4.12918      7.31460         0.006460      0.007108      0.003114
     12.76328      4.09489      7.73446         0.029811      0.006297      0.009405
      4.80411      4.05391      7.41896        -0.018396     -0.003602     -0.007330
      4.98959      1.53244      7.36134        -0.002993     -0.001545     -0.000761
     12.68511      6.63657      7.87558         0.028385     -0.009494     -0.003429
     10.14885      1.49295      7.31723         0.006212     -0.003273      0.002643
      7.44925      6.65847      7.88734         0.001095      0.000650     -0.000478
      5.19869      7.99119      4.82104        -0.001484     -0.005559      0.004511
     12.34329      9.08636      0.30344         0.001113     -0.010042     -0.013301
     10.62441      8.02403      4.72374         0.001246      0.005064     -0.000419
      6.91441      9.08469      0.37244        -0.004316      0.000095      0.001006
      7.95343      6.42579      0.37060         0.005422      0.000473      0.001467
      9.62623     10.67666      4.72180         0.003820     -0.000787      0.005837
     13.39300      6.46147      0.52745         0.043353     -0.069627      0.010525
      4.05845     10.64830      4.51449        -0.019548      0.004391      0.002616
      7.50561      8.49964      2.83736        -0.000121     -0.000169      0.012804
     10.02975      8.59607      2.27033         0.005215     -0.002796      0.004724
     12.75636      8.55442      2.75231         0.008748     -0.004835     -0.007364
      4.78951      8.51669      2.36570        -0.009068      0.001391     -0.002954
      4.99243      5.99843      2.30827         0.000399      0.000299      0.002674
     12.62053      0.49961      2.78952        -0.007021      0.002232     -0.008184
     10.15831      5.95584      2.26471         0.009427      0.002110      0.007521
      7.43686      0.55199      2.82528        -0.005393      0.000679      0.000276
      5.19530      8.81436      9.88024        -0.002685     -0.001433     -0.002460
     12.35242      9.89625      5.35942         0.001020     -0.002683     -0.013768
     10.63142      8.84578      9.78079         0.002264     -0.001217     -0.003440
      6.91650      9.90453      5.43132        -0.002638      0.002205      0.002426
      7.95381      7.24702      5.43194         0.002809      0.003556     -0.001672
      9.62615     11.49901      9.77944         0.000842     -0.001786     -0.003984
     13.36550      7.25957      5.55590        -0.003433     -0.013037      0.000131
      4.05677     11.47183      9.57079        -0.016941     -0.002831      0.003315
      7.50756      9.32207      7.89861        -0.003664      0.006416      0.003718
     10.03091      9.41922      7.32942         0.000447      0.002872      0.004051
     12.75948      9.37993      7.80638         0.016627      0.000526     -0.006219
      4.79252      9.33813      7.42378        -0.015777      0.002521     -0.002948
      4.99592      6.81997      7.36757        -0.001160     -0.002283     -0.005973
     12.61963      1.32778      7.84774        -0.006511      0.006099     -0.004853
     10.16904      6.77856      7.32662         0.001060     -0.004655      0.005424
      7.43783      1.37618      7.88618         0.000659     -0.002160      0.003011
     15.74702      4.43339      1.62108         1.825665     -1.918738     -0.817722
     15.75616      5.24900      6.40880         2.326895     -0.670412     -4.799544
     19.85914      5.36147      6.20021        -0.008624      0.077454     -2.938825
     19.74041      4.66566      4.29261        -0.081809      1.272337      3.204083
     18.97012      4.49903      7.49290        -0.295914      0.162476     -0.143055
     21.57839      5.03438      6.57610         0.705622     -0.412659     -0.083424
     19.51072      7.18728      6.22851         0.010154     -0.062090     -0.225314
     20.21059      5.44493      3.20042         0.049169     -0.007195      0.278625
     19.64687      3.27380      4.04925         0.150946      0.065874      0.270657
     17.94711      4.48288      7.31801        -2.544515     -0.044458     -0.424245
     19.28446      3.50466      7.52565         0.682366     -2.093406      0.132843
     19.06316      4.88971      8.48254         0.504995      0.744803      0.843159
     21.80105      3.97886      6.64738         0.177841     -0.589935     -0.179055
     22.17802      5.50800      5.84107         1.101176      0.352633     -1.012976
     21.84939      5.46528      7.50415         0.353398      0.634108      1.456921
     19.47925      7.57600      7.24952        -0.053151     -0.144694      0.309803
     20.25682      7.77766      5.70580         0.318222      0.215600     -0.365961
     18.54421      7.37437      5.77736        -0.549237      0.232237     -0.208160
     21.18248      5.11811      2.78597         0.167197     -0.206370     -0.051529
     19.47535      5.45407      2.40417        -0.401982     -0.046598     -0.777559
     20.32322      6.46066      3.52585         0.178985      0.993846      0.124024
     19.33344      2.80648      4.96353        -0.151868     -0.760785      0.659546
     18.88396      3.06384      3.31970        -0.743140     -0.292224     -0.838644
     20.57714      2.80518      3.68508         0.341189     -0.068854      0.010158
     16.46689      3.72650      1.33049        -2.307983      2.091207      0.836738
     16.28933      5.09482      5.29144        -2.539315      0.684013      4.932905
 -----------------------------------------------------------------------------------
    total drift:                               -0.014027     -0.059032      0.009278


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1025.6630520953 eV

  energy  without entropy=    -1025.7124219158  energy(sigma->0) =    -1025.67950870
 


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




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



volume of typ            1:    16.3 %

volume of typ            2:     4.3 %

volume of typ            3:     0.2 %

volume of typ            4:     0.1 %

volume of typ            5:     0.4 %

volume of typ            6:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        2.143   6.022   1.815   9.981
    2        2.129   6.062   1.602   9.793
    3        2.113   6.074   1.427   9.614
    4        2.112   6.072   1.422   9.606
    5        2.120   6.092   1.466   9.679
    6        2.118   6.086   1.455   9.660
    7        2.109   6.060   1.435   9.604
    8        2.106   6.060   1.421   9.588
    9        2.143   6.022   1.815   9.980
   10        2.132   6.062   1.620   9.814
   11        2.112   6.073   1.426   9.612
   12        2.112   6.072   1.423   9.606
   13        2.121   6.093   1.467   9.681
   14        2.117   6.084   1.449   9.650
   15        2.109   6.062   1.436   9.607
   16        2.106   6.061   1.422   9.589
   17        2.143   6.022   1.815   9.981
   18        2.144   6.020   1.823   9.987
   19        2.113   6.075   1.430   9.618
   20        2.112   6.073   1.424   9.610
   21        2.120   6.092   1.465   9.677
   22        2.119   6.090   1.460   9.669
   23        2.112   6.066   1.455   9.633
   24        2.106   6.060   1.420   9.586
   25        2.143   6.022   1.815   9.981
   26        2.144   6.019   1.824   9.987
   27        2.113   6.075   1.429   9.617
   28        2.112   6.073   1.424   9.610
   29        2.120   6.092   1.466   9.678
   30        2.119   6.090   1.459   9.668
   31        2.112   6.066   1.457   9.635
   32        2.106   6.060   1.420   9.586
   33        1.262   2.877   0.004   4.142
   34        1.260   2.868   0.003   4.132
   35        1.259   2.869   0.003   4.131
   36        1.257   2.872   0.003   4.132
   37        1.257   2.882   0.003   4.142
   38        1.258   2.878   0.003   4.139
   39        1.274   2.816   0.005   4.095
   40        1.271   2.816   0.004   4.091
   41        1.254   2.879   0.003   4.136
   42        1.254   2.874   0.003   4.131
   43        1.267   2.843   0.004   4.114
   44        1.264   2.849   0.004   4.118
   45        1.267   2.866   0.005   4.139
   46        1.267   2.850   0.005   4.122
   47        1.254   2.871   0.003   4.128
   48        1.253   2.874   0.003   4.130
   49        1.262   2.877   0.004   4.142
   50        1.260   2.872   0.003   4.136
   51        1.258   2.869   0.003   4.130
   52        1.257   2.871   0.003   4.131
   53        1.258   2.882   0.003   4.142
   54        1.257   2.877   0.003   4.138
   55        1.275   2.816   0.005   4.096
   56        1.271   2.816   0.004   4.092
   57        1.254   2.879   0.003   4.136
   58        1.254   2.875   0.003   4.131
   59        1.266   2.843   0.004   4.114
   60        1.264   2.849   0.004   4.118
   61        1.267   2.866   0.005   4.139
   62        1.267   2.848   0.004   4.119
   63        1.253   2.872   0.003   4.128
   64        1.253   2.874   0.003   4.130
   65        1.262   2.876   0.004   4.142
   66        1.262   2.875   0.004   4.141
   67        1.258   2.869   0.003   4.130
   68        1.257   2.872   0.003   4.132
   69        1.258   2.882   0.003   4.143
   70        1.258   2.882   0.003   4.143
   71        1.274   2.810   0.004   4.089
   72        1.271   2.816   0.004   4.092
   73        1.254   2.878   0.003   4.135
   74        1.254   2.878   0.003   4.135
   75        1.266   2.844   0.004   4.114
   76        1.264   2.849   0.004   4.117
   77        1.267   2.867   0.005   4.139
   78        1.268   2.857   0.005   4.131
   79        1.253   2.876   0.003   4.132
   80        1.253   2.874   0.003   4.130
   81        1.262   2.876   0.004   4.142
   82        1.262   2.875   0.004   4.141
   83        1.258   2.870   0.003   4.131
   84        1.257   2.872   0.003   4.132
   85        1.258   2.882   0.003   4.143
   86        1.258   2.882   0.003   4.143
   87        1.275   2.812   0.004   4.091
   88        1.271   2.816   0.004   4.091
   89        1.254   2.878   0.003   4.134
   90        1.254   2.878   0.003   4.135
   91        1.266   2.843   0.004   4.113
   92        1.264   2.849   0.004   4.117
   93        1.267   2.867   0.005   4.140
   94        1.268   2.857   0.005   4.131
   95        1.253   2.875   0.003   4.132
   96        1.253   2.873   0.003   4.130
   97        1.248   2.854   0.006   4.108
   98        1.265   2.769   0.004   4.038
   99        0.699   0.981   0.202   1.882
  100        0.950   2.167   0.023   3.141
  101        0.687   1.601   0.020   2.308
  102        0.685   1.573   0.020   2.278
  103        0.674   1.524   0.018   2.216
  104        0.674   1.513   0.039   2.226
  105        0.676   1.519   0.040   2.235
  106        0.173   0.003   0.000   0.176
  107        0.175   0.003   0.000   0.177
  108        0.166   0.002   0.000   0.169
  109        0.166   0.002   0.000   0.168
  110        0.171   0.003   0.000   0.174
  111        0.171   0.003   0.000   0.174
  112        0.162   0.002   0.000   0.165
  113        0.165   0.002   0.000   0.168
  114        0.164   0.002   0.000   0.167
  115        0.166   0.002   0.000   0.168
  116        0.169   0.002   0.000   0.172
  117        0.173   0.002   0.000   0.175
  118        0.172   0.002   0.000   0.175
  119        0.172   0.002   0.000   0.174
  120        0.166   0.002   0.000   0.168
  121        0.136   0.004   0.000   0.140
  122        0.106   0.002   0.000   0.108
--------------------------------------------------
tot         158.89  393.78   49.30  601.97
 

 total amount of memory used by VASP MPI-rank0   672187. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      23804. kBytes
   fftplans  :      30894. kBytes
   grid      :      90339. kBytes
   one-center:       1897. kBytes
   wavefun   :     495253. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      555.320
                            User time (sec):      434.876
                          System time (sec):      120.444
                         Elapsed time (sec):      557.234
  
                   Maximum memory used (kb):     1202996.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       281859
                          Major page faults:            0
                 Voluntary context switches:        18673